Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_chloroform.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-30295.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= 30297. 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 23-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=chloroform) ---------------------------------------------------------------------- 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=7,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00845 SCF Done: E(RwB97XD) = -1794.99239329 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09780 -24.85522 -24.84235 -19.27786 -14.54490 Alpha occ. eigenvalues -- -14.47860 -14.47779 -14.46331 -14.44603 -10.39889 Alpha occ. eigenvalues -- -10.39422 -10.39029 -10.38957 -10.36736 -10.36026 Alpha occ. eigenvalues -- -10.35524 -10.35289 -10.35228 -10.34910 -10.34510 Alpha occ. eigenvalues -- -10.34148 -10.33557 -10.33457 -10.33290 -10.33201 Alpha occ. eigenvalues -- -10.32594 -10.32588 -10.32298 -10.32261 -10.31866 Alpha occ. eigenvalues -- -10.29867 -8.11745 -6.06652 -6.06281 -6.05977 Alpha occ. eigenvalues -- -1.34049 -1.33310 -1.18883 -1.14717 -1.09377 Alpha occ. eigenvalues -- -1.01847 -1.01074 -0.98760 -0.98606 -0.94918 Alpha occ. eigenvalues -- -0.93211 -0.92017 -0.90575 -0.88234 -0.87179 Alpha occ. eigenvalues -- -0.86107 -0.84351 -0.83590 -0.77612 -0.76154 Alpha occ. eigenvalues -- -0.74634 -0.73321 -0.72787 -0.72143 -0.70388 Alpha occ. eigenvalues -- -0.69121 -0.68983 -0.65905 -0.65774 -0.64015 Alpha occ. eigenvalues -- -0.63290 -0.63114 -0.61740 -0.61036 -0.59575 Alpha occ. eigenvalues -- -0.58473 -0.57556 -0.57208 -0.56399 -0.55927 Alpha occ. eigenvalues -- -0.55321 -0.55229 -0.54101 -0.53521 -0.53398 Alpha occ. eigenvalues -- -0.52704 -0.52464 -0.52190 -0.51536 -0.51392 Alpha occ. eigenvalues -- -0.50438 -0.49897 -0.49504 -0.48814 -0.47401 Alpha occ. eigenvalues -- -0.47168 -0.46699 -0.46589 -0.45872 -0.45459 Alpha occ. eigenvalues -- -0.44881 -0.44816 -0.44219 -0.43266 -0.42793 Alpha occ. eigenvalues -- -0.42216 -0.41829 -0.38727 -0.38514 -0.37280 Alpha occ. eigenvalues -- -0.36972 -0.36853 -0.36650 -0.35265 -0.34609 Alpha occ. eigenvalues -- -0.34068 -0.32251 -0.30983 Alpha virt. eigenvalues -- -0.00368 0.03075 0.04305 0.04925 0.06328 Alpha virt. eigenvalues -- 0.07829 0.08152 0.10439 0.10633 0.12970 Alpha virt. eigenvalues -- 0.15091 0.16003 0.17183 0.17542 0.17914 Alpha virt. eigenvalues -- 0.19123 0.19928 0.20626 0.20752 0.21499 Alpha virt. eigenvalues -- 0.22324 0.22548 0.22998 0.23427 0.24306 Alpha virt. eigenvalues -- 0.24498 0.24681 0.25244 0.25522 0.25686 Alpha virt. eigenvalues -- 0.25984 0.26799 0.27138 0.27875 0.28772 Alpha virt. eigenvalues -- 0.29814 0.30191 0.30491 0.31154 0.32003 Alpha virt. eigenvalues -- 0.32462 0.33236 0.33912 0.34311 0.35558 Alpha virt. eigenvalues -- 0.36110 0.37279 0.37708 0.38262 0.39253 Alpha virt. eigenvalues -- 0.40100 0.40512 0.41502 0.42358 0.43841 Alpha virt. eigenvalues -- 0.44348 0.46191 0.46623 0.47430 0.47997 Alpha virt. eigenvalues -- 0.51014 0.51178 0.52144 0.54212 0.55258 Alpha virt. eigenvalues -- 0.56520 0.57007 0.57531 0.58146 0.58888 Alpha virt. eigenvalues -- 0.59467 0.60413 0.60744 0.60832 0.61707 Alpha virt. eigenvalues -- 0.61750 0.62592 0.62639 0.63538 0.63994 Alpha virt. eigenvalues -- 0.64328 0.64915 0.65312 0.65793 0.66041 Alpha virt. eigenvalues -- 0.66174 0.66525 0.66753 0.67520 0.67610 Alpha virt. eigenvalues -- 0.67790 0.68400 0.68846 0.69662 0.70103 Alpha virt. eigenvalues -- 0.71284 0.71408 0.72803 0.73039 0.73489 Alpha virt. eigenvalues -- 0.73541 0.74233 0.74678 0.75618 0.76495 Alpha virt. eigenvalues -- 0.77824 0.78183 0.78469 0.79637 0.80349 Alpha virt. eigenvalues -- 0.80757 0.81458 0.82058 0.82998 0.84624 Alpha virt. eigenvalues -- 0.84681 0.85495 0.86136 0.86293 0.86755 Alpha virt. eigenvalues -- 0.87164 0.87416 0.87950 0.88481 0.89333 Alpha virt. eigenvalues -- 0.89870 0.90178 0.90442 0.90716 0.91784 Alpha virt. eigenvalues -- 0.91920 0.92183 0.92762 0.93189 0.94049 Alpha virt. eigenvalues -- 0.94669 0.94996 0.95929 0.96149 0.96397 Alpha virt. eigenvalues -- 0.96934 0.97435 0.98080 0.98796 0.99699 Alpha virt. eigenvalues -- 1.00201 1.00344 1.01545 1.02098 1.02291 Alpha virt. eigenvalues -- 1.03564 1.04143 1.04324 1.05869 1.06851 Alpha virt. eigenvalues -- 1.07665 1.08629 1.09515 1.09819 1.10209 Alpha virt. eigenvalues -- 1.11951 1.13376 1.14601 1.16077 1.17851 Alpha virt. eigenvalues -- 1.18317 1.18646 1.19077 1.19788 1.21143 Alpha virt. eigenvalues -- 1.21569 1.23212 1.24360 1.25233 1.25878 Alpha virt. eigenvalues -- 1.26697 1.27722 1.28336 1.28735 1.30024 Alpha virt. eigenvalues -- 1.30634 1.31435 1.32645 1.34487 1.35061 Alpha virt. eigenvalues -- 1.36076 1.37139 1.37264 1.38759 1.39094 Alpha virt. eigenvalues -- 1.41171 1.41321 1.42515 1.43352 1.43947 Alpha virt. eigenvalues -- 1.44420 1.44946 1.45284 1.45782 1.45936 Alpha virt. eigenvalues -- 1.46416 1.47258 1.48560 1.48982 1.50468 Alpha virt. eigenvalues -- 1.51174 1.51437 1.52181 1.53637 1.54937 Alpha virt. eigenvalues -- 1.55061 1.56507 1.57567 1.58359 1.58518 Alpha virt. eigenvalues -- 1.59289 1.60118 1.60444 1.62006 1.62524 Alpha virt. eigenvalues -- 1.63663 1.65110 1.67746 1.68489 1.70640 Alpha virt. eigenvalues -- 1.71744 1.74347 1.75375 1.76137 1.77546 Alpha virt. eigenvalues -- 1.78066 1.81783 1.83301 1.83561 1.84214 Alpha virt. eigenvalues -- 1.84844 1.85438 1.86299 1.87239 1.88121 Alpha virt. eigenvalues -- 1.88237 1.88701 1.89996 1.90416 1.91244 Alpha virt. eigenvalues -- 1.91585 1.92500 1.93370 1.94298 1.95089 Alpha virt. eigenvalues -- 1.95368 1.96577 1.97027 1.98079 1.99021 Alpha virt. eigenvalues -- 1.99907 2.00343 2.01066 2.01756 2.01802 Alpha virt. eigenvalues -- 2.02508 2.02620 2.03261 2.03882 2.04534 Alpha virt. eigenvalues -- 2.04769 2.05239 2.05649 2.06501 2.07037 Alpha virt. eigenvalues -- 2.08673 2.09335 2.10145 2.11510 2.13275 Alpha virt. eigenvalues -- 2.13614 2.14586 2.14962 2.15591 2.16285 Alpha virt. eigenvalues -- 2.17620 2.18301 2.18392 2.19440 2.19590 Alpha virt. eigenvalues -- 2.20238 2.21873 2.22899 2.23713 2.24505 Alpha virt. eigenvalues -- 2.25129 2.26384 2.29236 2.30834 2.30913 Alpha virt. eigenvalues -- 2.31370 2.32365 2.33376 2.34948 2.35087 Alpha virt. eigenvalues -- 2.35901 2.36377 2.36978 2.37728 2.38439 Alpha virt. eigenvalues -- 2.39041 2.40539 2.40706 2.41291 2.41854 Alpha virt. eigenvalues -- 2.43457 2.43565 2.44327 2.44972 2.45554 Alpha virt. eigenvalues -- 2.47640 2.47997 2.48638 2.48923 2.49710 Alpha virt. eigenvalues -- 2.49982 2.51783 2.52803 2.53002 2.54150 Alpha virt. eigenvalues -- 2.55790 2.56975 2.57376 2.57887 2.58448 Alpha virt. eigenvalues -- 2.59150 2.59862 2.60565 2.61271 2.62328 Alpha virt. eigenvalues -- 2.64125 2.65257 2.65928 2.66117 2.67121 Alpha virt. eigenvalues -- 2.67411 2.68178 2.69989 2.70945 2.71516 Alpha virt. eigenvalues -- 2.72083 2.72905 2.73641 2.74092 2.74225 Alpha virt. eigenvalues -- 2.75030 2.77367 2.77656 2.78831 2.78889 Alpha virt. eigenvalues -- 2.80424 2.81636 2.83206 2.83935 2.84102 Alpha virt. eigenvalues -- 2.85972 2.86103 2.88372 2.89858 2.90696 Alpha virt. eigenvalues -- 2.91812 2.91922 2.93374 2.94590 2.96659 Alpha virt. eigenvalues -- 2.98017 2.99654 3.00273 3.01623 3.03113 Alpha virt. eigenvalues -- 3.04702 3.05682 3.10769 3.12437 3.13918 Alpha virt. eigenvalues -- 3.14670 3.15424 3.16933 3.17757 3.21687 Alpha virt. eigenvalues -- 3.23038 3.25797 3.26574 3.27714 3.30095 Alpha virt. eigenvalues -- 3.31894 3.33729 3.34854 3.38132 3.41921 Alpha virt. eigenvalues -- 3.44645 3.45331 3.47103 3.48162 3.54471 Alpha virt. eigenvalues -- 3.55627 3.56790 3.57467 3.57971 3.60095 Alpha virt. eigenvalues -- 3.61247 3.65914 3.67287 3.86223 3.88052 Alpha virt. eigenvalues -- 3.92552 4.03774 4.12398 4.14355 4.14868 Alpha virt. eigenvalues -- 4.18441 4.20055 4.21572 4.23801 4.24323 Alpha virt. eigenvalues -- 4.27211 4.31066 4.34190 4.35226 4.39269 Alpha virt. eigenvalues -- 4.42658 4.46985 4.49164 4.51065 4.52602 Alpha virt. eigenvalues -- 4.54460 4.56116 4.61524 4.72264 4.72997 Alpha virt. eigenvalues -- 4.77105 4.84078 4.95176 4.99612 5.40579 Alpha virt. eigenvalues -- 5.84543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.297101 -0.000069 0.000000 -0.000346 -0.000012 -0.000003 2 F -0.000069 9.104980 0.000000 0.000018 -0.000050 -0.000001 3 F 0.000000 0.000000 9.093303 0.000000 0.000000 0.000000 4 O -0.000346 0.000018 0.000000 8.228694 -0.002406 0.002799 5 N -0.000012 -0.000050 0.000000 -0.002406 6.710422 0.293988 6 N -0.000003 -0.000001 0.000000 0.002799 0.293988 6.768146 7 N 0.000000 0.000000 0.000000 -0.000073 -0.077764 -0.068508 8 N -0.082412 0.000000 0.000000 -0.015229 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 0.000348 -0.120972 0.484266 11 C 0.000000 0.000033 -0.000001 0.000897 0.385705 -0.105238 12 C 0.001343 -0.006288 0.000000 -0.057683 0.244467 -0.050819 13 C 0.001250 0.002486 -0.000031 0.233394 -0.053504 -0.002345 14 C -0.054193 -0.007753 0.000000 -0.048084 0.003857 -0.000003 15 C 0.000412 -0.000111 0.000000 -0.005192 -0.000090 0.000000 16 C 0.322007 0.000282 0.000000 -0.009260 0.000051 -0.000042 17 C 0.312062 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078554 0.000000 0.000000 0.000453 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003338 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000197 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000190 -0.061203 0.003469 -0.052368 -0.004046 0.000058 27 C 0.000003 0.002719 -0.037084 -0.007123 0.000648 0.000027 28 C 0.000000 -0.000073 0.285754 0.000824 -0.000017 0.000001 29 C 0.000000 0.002872 -0.042356 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042546 0.003212 -0.000059 0.000004 0.000001 31 C -0.000025 0.280605 0.000109 0.002830 -0.001073 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.004994 -0.046068 33 H 0.000000 -0.000118 -0.000001 0.000033 -0.042671 0.002833 34 H 0.000821 0.000001 0.000000 0.290561 -0.000703 0.002775 35 H -0.002037 0.016201 0.000000 0.003285 0.000002 -0.000002 36 H -0.026860 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000095 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000832 0.015237 -0.000049 0.000010 42 H 0.000000 -0.000016 -0.000995 0.000000 0.000000 0.000000 43 H 0.000000 -0.000081 -0.000016 0.000000 0.000000 0.000000 44 H 0.000124 0.013758 0.000000 0.003143 -0.032573 0.002685 45 H -0.000941 0.000121 0.000000 -0.002191 -0.033492 0.005290 46 H 0.000128 -0.000005 0.000000 0.011550 -0.000002 0.000000 47 H 0.002393 -0.000002 0.000000 0.000171 0.000001 0.000000 48 H -0.000214 0.000059 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082412 0.000000 0.000000 0.000000 0.001343 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006288 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000073 -0.015229 0.000000 0.000348 0.000897 -0.057683 5 N -0.077764 0.000005 0.000000 -0.120972 0.385705 0.244467 6 N -0.068508 -0.000042 0.000000 0.484266 -0.105238 -0.050819 7 N 6.737449 0.000000 0.000000 0.461164 0.518657 0.005622 8 N 0.000000 6.923984 0.000000 0.000000 -0.000003 -0.005879 9 N 0.000000 0.000000 6.685605 0.000000 0.000000 0.000000 10 C 0.461164 0.000000 0.000000 4.698538 -0.124072 0.008084 11 C 0.518657 -0.000003 0.000000 -0.124072 4.692202 -0.036138 12 C 0.005622 -0.005879 0.000000 0.008084 -0.036138 5.044335 13 C 0.000066 -0.002333 0.000000 0.000254 -0.004513 0.340882 14 C 0.000000 -0.060394 0.000000 0.000005 0.000139 -0.068376 15 C 0.000000 -0.004170 0.000000 0.000000 -0.000001 0.004815 16 C 0.000000 0.424885 0.000000 0.000001 -0.000009 -0.007211 17 C 0.000000 -0.103148 0.000000 0.000000 0.000000 -0.000083 18 C 0.000000 0.432999 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 0.526511 -0.019389 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019389 0.518294 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.542698 -0.025740 -0.024673 47 H 0.000000 -0.000001 -0.000002 -0.025740 0.553026 -0.025429 48 H -0.000001 -0.000005 -0.000002 -0.024673 -0.025429 0.548261 Mulliken charges: 1 1 S 0.304599 2 F -0.305806 3 F -0.304532 4 O -0.594290 5 N -0.274736 6 N -0.289790 7 N -0.509241 8 N -0.513974 9 N -0.504237 10 C 0.181621 11 C 0.266979 12 C -0.104587 13 C 0.267024 14 C -0.154294 15 C -0.355594 16 C 0.071377 17 C -0.386393 18 C 0.260484 19 C 0.265087 20 C 0.073997 21 C -0.156408 22 C -0.119214 23 C 0.049088 24 C -0.116258 25 C -0.145375 26 C -0.038414 27 C -0.188756 28 C 0.363954 29 C -0.188179 30 C -0.180719 31 C 0.323257 32 H 0.160764 33 H 0.179340 34 H 0.349503 35 H 0.154907 36 H 0.201103 37 H 0.153803 38 H 0.172612 39 H 0.172889 40 H 0.163297 41 H 0.178991 42 H 0.170181 43 H 0.172061 44 H 0.171016 45 H 0.172214 46 H 0.147783 47 H 0.140423 48 H 0.142446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.304599 2 F -0.305806 3 F -0.304532 4 O -0.244787 5 N -0.274736 6 N -0.289790 7 N -0.509241 8 N -0.513974 9 N -0.504237 10 C 0.342384 11 C 0.446319 12 C 0.238642 13 C 0.267024 14 C 0.000613 15 C 0.075057 16 C 0.071377 17 C -0.185290 18 C 0.260484 19 C 0.265087 20 C 0.073997 21 C -0.002605 22 C 0.053397 23 C 0.049088 24 C 0.056631 25 C 0.017922 26 C -0.038414 27 C -0.009765 28 C 0.363954 29 C -0.017998 30 C -0.008657 31 C 0.323257 Electronic spatial extent (au): = 99839.1221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2939 Y= 0.6765 Z= -2.9302 Tot= 10.7242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4469 YY= -190.7777 ZZ= -226.5651 XY= -84.5467 XZ= -78.5393 YZ= -6.8975 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8164 YY= 14.4855 ZZ= -21.3019 XY= -84.5467 XZ= -78.5393 YZ= -6.8975 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.2306 YYY= -4971.8790 ZZZ= -3801.3888 XYY= -884.1160 XXY= -1659.1232 XXZ= -1191.1428 XZZ= -893.3604 YZZ= -1536.8017 YYZ= -1184.0510 XYZ= -488.3815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4081.0054 YYYY= -91053.0175 ZZZZ= -57383.0662 XXXY= -2101.3434 XXXZ= -2690.8098 YYYX= -10436.5181 YYYZ= -26632.6643 ZZZX= -11338.6323 ZZZY= -23528.4890 XXYY= -15925.2957 XXZZ= -10650.8664 YYZZ= -21370.0164 XXYZ= -8338.3109 YYXZ= -4355.4335 ZZXY= -4823.4027 N-N= 3.126861150996D+03 E-N=-1.045433348540D+04 KE= 1.781681676812D+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 0.000763549 -0.000439673 0.000411415 2 9 0.001061721 -0.000318739 -0.000491304 3 9 0.002451194 -0.000668160 -0.001293083 4 8 0.002684445 0.000147513 0.000628732 5 7 0.001079221 0.001613772 -0.001798193 6 7 0.000598214 0.001154281 -0.001083634 7 7 0.002240342 0.000071907 0.000988587 8 7 0.001645332 0.000141900 -0.000521126 9 7 0.000832162 -0.000420406 0.000694488 10 6 0.002313667 0.000104642 0.001422106 11 6 -0.004417597 -0.002203070 -0.000063562 12 6 -0.002330325 -0.000785762 -0.000106847 13 6 -0.001781898 0.000499570 -0.000728987 14 6 -0.000044438 0.000371274 0.000086188 15 6 0.000160458 0.000165630 -0.000129555 16 6 -0.001391868 0.000371682 0.000217445 17 6 -0.000102761 -0.000072856 -0.000013214 18 6 -0.000464089 0.000264902 -0.000118053 19 6 -0.001221517 0.000664660 -0.001141992 20 6 -0.000222184 -0.000018334 -0.000167521 21 6 -0.000689664 0.000507309 0.000712282 22 6 -0.000077827 -0.000056546 0.001301726 23 6 -0.000344925 0.000186141 -0.000264490 24 6 0.001393524 -0.000550391 -0.000580259 25 6 0.000367406 -0.000057920 -0.000324436 26 6 -0.000160452 0.000187201 0.000414825 27 6 0.000514032 0.000161350 -0.000312330 28 6 -0.002958352 0.000734007 0.001730217 29 6 0.000399592 -0.000068849 -0.000324911 30 6 -0.000169417 0.000042993 -0.000008708 31 6 -0.000748760 0.000238624 0.000300706 32 1 0.000305584 0.000020901 0.000187569 33 1 -0.000200999 -0.000014448 0.000332947 34 1 -0.001294965 -0.001256135 0.000517062 35 1 0.000295852 -0.000306812 0.000138544 36 1 -0.000303583 0.000173510 0.000029155 37 1 0.000200937 -0.000316646 0.000153199 38 1 -0.000442926 0.000186082 -0.000128769 39 1 -0.000136984 0.000031970 -0.000382319 40 1 0.000305197 -0.000249783 0.000085126 41 1 -0.000022043 -0.000185216 -0.000375665 42 1 -0.000312407 0.000125231 -0.000035945 43 1 0.000206458 -0.000007461 -0.000174854 44 1 0.000467090 -0.000230677 0.000465031 45 1 -0.000408534 0.000146422 -0.000274877 46 1 -0.000029104 -0.000340832 0.000055683 47 1 0.000177347 0.000289769 0.000029576 48 1 -0.000185703 -0.000034526 -0.000057973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417597 RMS 0.000883076 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 0.003773301 RMS 0.000563533 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=-5.10448376D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04640241 RMS(Int)= 0.00048009 Iteration 2 RMS(Cart)= 0.00082920 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00040 0.00000 -0.00129 -0.00129 3.28069 R2 3.24919 -0.00058 0.00000 -0.00182 -0.00183 3.24737 R3 2.56398 -0.00120 0.00000 -0.00224 -0.00224 2.56174 R4 2.53176 0.00284 0.00000 0.00495 0.00495 2.53672 R5 2.64582 0.00195 0.00000 0.00427 0.00427 2.65009 R6 1.83465 0.00110 0.00000 0.00207 0.00207 1.83672 R7 2.55406 0.00143 0.00000 0.00236 0.00236 2.55641 R8 2.54686 -0.00238 0.00000 -0.00448 -0.00448 2.54238 R9 2.72712 0.00203 0.00000 0.00518 0.00518 2.73230 R10 2.49337 0.00026 0.00000 0.00046 0.00046 2.49383 R11 2.56884 0.00015 0.00000 0.00055 0.00056 2.56940 R12 2.48905 0.00377 0.00000 0.00613 0.00613 2.49518 R13 2.45895 0.00061 0.00000 0.00095 0.00095 2.45990 R14 2.60627 0.00042 0.00000 0.00092 0.00092 2.60719 R15 2.19046 0.00116 0.00000 0.00090 0.00090 2.19136 R16 2.04147 0.00036 0.00000 0.00100 0.00100 2.04246 R17 2.04243 -0.00014 0.00000 -0.00038 -0.00038 2.04205 R18 2.93646 -0.00006 0.00000 -0.00021 -0.00021 2.93626 R19 2.06243 -0.00061 0.00000 -0.00175 -0.00175 2.06069 R20 2.06140 -0.00026 0.00000 -0.00074 -0.00074 2.06065 R21 2.95663 -0.00067 0.00000 -0.00253 -0.00253 2.95410 R22 2.88398 0.00064 0.00000 0.00213 0.00213 2.88610 R23 2.90128 0.00000 0.00000 -0.00001 -0.00001 2.90128 R24 2.84594 -0.00014 0.00000 -0.00045 -0.00045 2.84549 R25 2.06534 -0.00044 0.00000 -0.00127 -0.00127 2.06406 R26 2.06286 0.00017 0.00000 0.00050 0.00050 2.06335 R27 2.06510 -0.00030 0.00000 -0.00087 -0.00087 2.06423 R28 2.06424 0.00004 0.00000 0.00013 0.00013 2.06437 R29 2.58114 0.00015 0.00000 0.00029 0.00028 2.58142 R30 2.04012 0.00014 0.00000 0.00040 0.00040 2.04052 R31 2.78666 -0.00001 0.00000 -0.00004 -0.00004 2.78662 R32 2.71440 -0.00064 0.00000 -0.00159 -0.00159 2.71281 R33 2.64389 0.00090 0.00000 0.00197 0.00197 2.64586 R34 2.64309 0.00103 0.00000 0.00223 0.00223 2.64532 R35 2.61818 -0.00011 0.00000 -0.00022 -0.00022 2.61795 R36 2.05020 -0.00024 0.00000 -0.00067 -0.00067 2.04953 R37 2.64339 0.00084 0.00000 0.00184 0.00184 2.64522 R38 2.04863 -0.00006 0.00000 -0.00016 -0.00016 2.04847 R39 2.64239 0.00068 0.00000 0.00148 0.00148 2.64387 R40 2.61935 -0.00021 0.00000 -0.00045 -0.00045 2.61890 R41 2.04866 0.00001 0.00000 0.00003 0.00003 2.04869 R42 2.04781 -0.00004 0.00000 -0.00011 -0.00011 2.04770 R43 2.63299 0.00053 0.00000 0.00116 0.00117 2.63416 R44 2.63539 0.00011 0.00000 0.00027 0.00027 2.63566 R45 2.61883 -0.00012 0.00000 -0.00027 -0.00027 2.61857 R46 2.04404 -0.00006 0.00000 -0.00017 -0.00017 2.04387 R47 2.61830 -0.00010 0.00000 -0.00024 -0.00024 2.61806 R48 2.62728 -0.00017 0.00000 -0.00037 -0.00037 2.62690 R49 2.04695 0.00004 0.00000 0.00011 0.00011 2.04706 R50 2.61533 0.00025 0.00000 0.00052 0.00052 2.61585 R51 2.04763 -0.00009 0.00000 -0.00026 -0.00026 2.04737 A1 1.56145 0.00027 0.00000 0.00070 0.00070 1.56215 A2 1.87134 -0.00116 0.00000 -0.00725 -0.00725 1.86410 A3 1.91273 -0.00042 0.00000 -0.00234 -0.00234 1.91039 A4 2.10222 0.00140 0.00000 0.00598 0.00598 2.10820 A5 2.26537 -0.00097 0.00000 -0.00351 -0.00351 2.26186 A6 1.78472 0.00188 0.00000 0.00704 0.00704 1.79176 A7 1.78436 0.00078 0.00000 0.00461 0.00461 1.78897 A8 1.95936 -0.00074 0.00000 -0.00256 -0.00256 1.95680 A9 2.01332 -0.00195 0.00000 -0.00807 -0.00807 2.00525 A10 2.12115 0.00097 0.00000 0.00398 0.00398 2.12513 A11 2.14869 0.00099 0.00000 0.00409 0.00409 2.15278 A12 1.92959 -0.00029 0.00000 -0.00121 -0.00122 1.92837 A13 2.14378 -0.00011 0.00000 -0.00100 -0.00100 2.14277 A14 2.20981 0.00040 0.00000 0.00221 0.00221 2.21203 A15 1.95475 -0.00070 0.00000 -0.00280 -0.00280 1.95195 A16 1.91005 -0.00014 0.00000 -0.00307 -0.00307 1.90698 A17 1.85274 0.00062 0.00000 0.00574 0.00575 1.85848 A18 1.92627 0.00054 0.00000 0.00243 0.00242 1.92870 A19 1.91850 -0.00001 0.00000 0.00052 0.00052 1.91902 A20 1.89951 -0.00031 0.00000 -0.00279 -0.00279 1.89672 A21 1.91925 -0.00001 0.00000 -0.00304 -0.00307 1.91618 A22 1.92851 -0.00051 0.00000 -0.00602 -0.00605 1.92247 A23 1.86480 0.00039 0.00000 0.00595 0.00596 1.87076 A24 1.91815 -0.00017 0.00000 -0.00338 -0.00340 1.91474 A25 1.90535 -0.00014 0.00000 0.00153 0.00153 1.90688 A26 1.92703 0.00046 0.00000 0.00527 0.00528 1.93231 A27 1.94076 0.00039 0.00000 0.00091 0.00090 1.94167 A28 1.92785 -0.00109 0.00000 -0.00847 -0.00847 1.91939 A29 1.88491 0.00034 0.00000 0.00410 0.00410 1.88901 A30 1.91599 0.00046 0.00000 0.00094 0.00093 1.91692 A31 1.90447 -0.00034 0.00000 0.00035 0.00034 1.90481 A32 1.88872 0.00024 0.00000 0.00236 0.00236 1.89108 A33 1.91817 0.00035 0.00000 0.00279 0.00279 1.92096 A34 1.92969 -0.00035 0.00000 -0.00315 -0.00315 1.92653 A35 1.92758 0.00009 0.00000 0.00090 0.00090 1.92848 A36 1.90096 -0.00007 0.00000 -0.00110 -0.00109 1.89986 A37 1.89416 -0.00001 0.00000 0.00181 0.00180 1.89597 A38 1.89258 0.00000 0.00000 -0.00124 -0.00124 1.89133 A39 1.98432 0.00024 0.00000 0.00110 0.00109 1.98541 A40 2.13796 0.00086 0.00000 0.00341 0.00339 2.14136 A41 2.16085 -0.00110 0.00000 -0.00441 -0.00443 2.15642 A42 1.92640 -0.00017 0.00000 -0.00092 -0.00092 1.92548 A43 2.11384 -0.00022 0.00000 -0.00142 -0.00142 2.11241 A44 2.24262 0.00039 0.00000 0.00244 0.00243 2.24505 A45 1.99315 0.00039 0.00000 0.00169 0.00169 1.99483 A46 2.08162 -0.00019 0.00000 -0.00080 -0.00080 2.08082 A47 2.20833 -0.00020 0.00000 -0.00086 -0.00086 2.20747 A48 2.11509 -0.00027 0.00000 -0.00113 -0.00113 2.11396 A49 2.09031 -0.00014 0.00000 -0.00062 -0.00062 2.08969 A50 2.07778 0.00041 0.00000 0.00175 0.00175 2.07953 A51 2.10724 -0.00027 0.00000 -0.00104 -0.00104 2.10620 A52 2.09721 0.00042 0.00000 0.00234 0.00234 2.09954 A53 2.07852 -0.00015 0.00000 -0.00124 -0.00124 2.07728 A54 2.09037 -0.00047 0.00000 -0.00197 -0.00197 2.08841 A55 2.10238 -0.00027 0.00000 -0.00215 -0.00215 2.10023 A56 2.09038 0.00074 0.00000 0.00413 0.00413 2.09451 A57 2.09327 -0.00037 0.00000 -0.00155 -0.00155 2.09173 A58 2.09652 -0.00064 0.00000 -0.00261 -0.00261 2.09391 A59 2.09339 0.00101 0.00000 0.00415 0.00415 2.09754 A60 2.09188 -0.00071 0.00000 -0.00310 -0.00310 2.08878 A61 2.09026 0.00077 0.00000 0.00411 0.00411 2.09437 A62 2.10104 -0.00006 0.00000 -0.00101 -0.00101 2.10003 A63 2.10563 0.00002 0.00000 0.00022 0.00022 2.10584 A64 2.08163 0.00039 0.00000 0.00240 0.00240 2.08403 A65 2.09592 -0.00041 0.00000 -0.00262 -0.00262 2.09330 A66 2.09692 0.00060 0.00000 0.00238 0.00238 2.09930 A67 2.14021 -0.00007 0.00000 -0.00031 -0.00031 2.13990 A68 2.04539 -0.00053 0.00000 -0.00195 -0.00195 2.04344 A69 2.09382 0.00003 0.00000 0.00018 0.00018 2.09400 A70 2.08578 0.00029 0.00000 0.00182 0.00181 2.08760 A71 2.10350 -0.00031 0.00000 -0.00193 -0.00193 2.10156 A72 2.07273 -0.00049 0.00000 -0.00191 -0.00191 2.07081 A73 2.07572 0.00008 0.00000 0.00035 0.00035 2.07607 A74 2.13474 0.00041 0.00000 0.00157 0.00157 2.13630 A75 2.06482 -0.00029 0.00000 -0.00141 -0.00141 2.06341 A76 2.09709 0.00048 0.00000 0.00282 0.00282 2.09992 A77 2.12127 -0.00020 0.00000 -0.00141 -0.00141 2.11986 A78 2.08097 0.00005 0.00000 0.00022 0.00022 2.08118 A79 2.12118 -0.00028 0.00000 -0.00173 -0.00173 2.11946 A80 2.08104 0.00023 0.00000 0.00151 0.00151 2.08254 A81 2.08582 -0.00035 0.00000 -0.00143 -0.00143 2.08439 A82 2.05068 0.00002 0.00000 0.00002 0.00002 2.05070 A83 2.14663 0.00033 0.00000 0.00140 0.00140 2.14803 A84 3.13964 0.00008 0.00000 0.00461 0.00461 3.14426 A85 3.14479 -0.00011 0.00000 -0.00656 -0.00656 3.13823 D1 -0.00131 -0.00002 0.00000 -0.00222 -0.00222 -0.00353 D2 3.12954 0.00009 0.00000 0.00701 0.00704 3.13658 D3 0.00867 0.00002 0.00000 0.00138 0.00138 0.01004 D4 -3.10762 -0.00007 0.00000 -0.00253 -0.00253 -3.11015 D5 1.16519 0.00060 0.00000 0.04170 0.04171 1.20689 D6 -0.95532 0.00116 0.00000 0.05188 0.05187 -0.90346 D7 -3.05225 0.00066 0.00000 0.04530 0.04531 -3.00694 D8 0.00816 -0.00002 0.00000 -0.00129 -0.00129 0.00687 D9 3.07611 -0.00005 0.00000 0.00024 0.00024 3.07634 D10 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-0.00132 -0.00132 0.01223 D29 -3.14096 0.00003 0.00000 0.00098 0.00098 -3.13998 D30 0.90420 0.00073 0.00000 0.05878 0.05878 0.96298 D31 3.03089 -0.00004 0.00000 0.04709 0.04709 3.07798 D32 -1.13638 0.00034 0.00000 0.05245 0.05245 -1.08394 D33 3.03694 0.00044 0.00000 0.05463 0.05463 3.09157 D34 -1.11955 -0.00032 0.00000 0.04294 0.04294 -1.07661 D35 0.99636 0.00005 0.00000 0.04830 0.04829 1.04466 D36 -1.15090 0.00040 0.00000 0.05304 0.05304 -1.09786 D37 0.97579 -0.00036 0.00000 0.04135 0.04135 1.01714 D38 3.09170 0.00001 0.00000 0.04670 0.04670 3.13841 D39 -1.02002 -0.00036 0.00000 -0.01509 -0.01508 -1.03510 D40 1.11179 -0.00026 0.00000 -0.01913 -0.01911 1.09268 D41 -3.10905 -0.00039 0.00000 -0.01865 -0.01864 -3.12769 D42 -3.14118 0.00010 0.00000 -0.00511 -0.00512 3.13688 D43 -1.00937 0.00020 0.00000 -0.00916 -0.00916 -1.01853 D44 1.05297 0.00007 0.00000 -0.00867 -0.00868 1.04429 D45 1.03914 0.00009 0.00000 -0.00820 -0.00820 1.03094 D46 -3.11223 0.00019 0.00000 -0.01224 -0.01224 -3.12447 D47 -1.04989 0.00006 0.00000 -0.01176 -0.01176 -1.06165 D48 -0.04286 0.00003 0.00000 0.02143 0.02144 -0.02141 D49 3.13875 -0.00001 0.00000 0.01800 0.01800 -3.12644 D50 2.03195 0.00017 0.00000 0.02200 0.02200 2.05395 D51 -1.06963 0.00012 0.00000 0.01856 0.01856 -1.05107 D52 -2.14073 0.00015 0.00000 0.02210 0.02210 -2.11863 D53 1.04087 0.00011 0.00000 0.01867 0.01866 1.05953 D54 0.99882 -0.00028 0.00000 0.00250 0.00250 1.00132 D55 3.09793 -0.00037 0.00000 0.00092 0.00092 3.09885 D56 -1.09051 -0.00054 0.00000 -0.00208 -0.00209 -1.09260 D57 -1.13986 0.00052 0.00000 0.01197 0.01197 -1.12788 D58 0.95925 0.00043 0.00000 0.01039 0.01039 0.96964 D59 3.05400 0.00026 0.00000 0.00738 0.00738 3.06138 D60 3.07618 0.00017 0.00000 0.00834 0.00834 3.08452 D61 -1.10790 0.00008 0.00000 0.00676 0.00676 -1.10114 D62 0.98685 -0.00009 0.00000 0.00376 0.00375 0.99060 D63 2.36171 0.00006 0.00000 0.02100 0.02100 2.38270 D64 -0.79173 0.00020 0.00000 0.03121 0.03121 -0.76052 D65 -1.77517 0.00014 0.00000 0.01711 0.01711 -1.75806 D66 1.35458 0.00027 0.00000 0.02732 0.02732 1.38190 D67 0.30169 0.00013 0.00000 0.01947 0.01947 0.32117 D68 -2.85174 0.00027 0.00000 0.02968 0.02968 -2.82206 D69 -0.01425 -0.00002 0.00000 -0.00037 -0.00038 -0.01463 D70 3.14137 -0.00005 0.00000 -0.00287 -0.00288 3.13849 D71 3.09966 0.00007 0.00000 0.00382 0.00383 3.10349 D72 -0.02790 0.00003 0.00000 0.00132 0.00133 -0.02658 D73 2.82320 0.00001 0.00000 0.00140 0.00141 2.82461 D74 -0.31869 0.00003 0.00000 0.00287 0.00287 -0.31583 D75 -0.33306 0.00005 0.00000 0.00404 0.00404 -0.32902 D76 2.80823 0.00007 0.00000 0.00550 0.00550 2.81373 D77 3.12740 0.00005 0.00000 0.00223 0.00223 3.12963 D78 -0.03672 0.00011 0.00000 0.00529 0.00530 -0.03143 D79 -0.01389 0.00002 0.00000 0.00078 0.00078 -0.01311 D80 3.10517 0.00008 0.00000 0.00384 0.00384 3.10902 D81 -3.13093 -0.00005 0.00000 -0.00254 -0.00254 -3.13347 D82 0.00600 -0.00007 0.00000 -0.00344 -0.00344 0.00256 D83 0.01037 -0.00003 0.00000 -0.00111 -0.00111 0.00926 D84 -3.13589 -0.00005 0.00000 -0.00201 -0.00201 -3.13790 D85 0.00731 0.00001 0.00000 0.00039 0.00039 0.00770 D86 3.13822 0.00003 0.00000 0.00121 0.00121 3.13942 D87 -3.11199 -0.00006 0.00000 -0.00269 -0.00269 -3.11468 D88 0.01891 -0.00004 0.00000 -0.00187 -0.00187 0.01705 D89 3.14113 -0.00003 0.00000 -0.00122 -0.00121 3.13991 D90 0.00293 -0.00003 0.00000 -0.00124 -0.00124 0.00168 D91 0.01015 -0.00004 0.00000 -0.00199 -0.00199 0.00815 D92 -3.12806 -0.00004 0.00000 -0.00202 -0.00202 -3.13008 D93 3.13860 0.00002 0.00000 0.00088 0.00088 3.13948 D94 -0.00124 0.00005 0.00000 0.00211 0.00211 0.00088 D95 -0.00639 0.00002 0.00000 0.00091 0.00091 -0.00548 D96 3.13696 0.00005 0.00000 0.00214 0.00214 3.13910 D97 -0.00033 0.00001 0.00000 0.00027 0.00027 -0.00006 D98 -3.13722 0.00003 0.00000 0.00116 0.00116 -3.13606 D99 3.13949 -0.00002 0.00000 -0.00096 -0.00096 3.13853 D100 0.00260 0.00000 0.00000 -0.00007 -0.00007 0.00253 D101 -3.10381 -0.00005 0.00000 -0.00292 -0.00292 -3.10673 D102 0.02415 0.00008 0.00000 0.00306 0.00306 0.02721 D103 -0.00010 0.00000 0.00000 0.00037 0.00037 0.00027 D104 3.12786 0.00013 0.00000 0.00634 0.00635 3.13421 D105 -0.02941 0.00008 0.00000 0.00408 0.00408 -0.02533 D106 3.10098 0.00006 0.00000 0.00300 0.00300 3.10398 D107 -3.13211 0.00002 0.00000 0.00065 0.00065 -3.13146 D108 -0.00172 0.00000 0.00000 -0.00043 -0.00043 -0.00215 D109 3.14152 -0.00002 0.00000 -0.00108 -0.00108 3.14044 D110 0.00192 0.00000 0.00000 -0.00015 -0.00015 0.00177 D111 0.01371 -0.00016 0.00000 -0.00714 -0.00714 0.00657 D112 -3.12590 -0.00014 0.00000 -0.00621 -0.00621 -3.13211 D113 -3.14151 0.00003 0.00000 0.00090 0.00090 -3.14061 D114 -0.00195 0.00004 0.00000 0.00161 0.00161 -0.00034 D115 -0.00191 0.00000 0.00000 -0.00003 -0.00003 -0.00194 D116 3.13765 0.00001 0.00000 0.00067 0.00068 3.13833 D117 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D118 3.14141 -0.00001 0.00000 -0.00046 -0.00046 3.14096 D119 -3.13942 -0.00002 0.00000 -0.00074 -0.00074 -3.14016 D120 0.00188 -0.00003 0.00000 -0.00118 -0.00118 0.00071 D121 3.13233 -0.00002 0.00000 -0.00081 -0.00081 3.13152 D122 0.00172 0.00000 0.00000 0.00026 0.00026 0.00199 D123 -0.00898 -0.00001 0.00000 -0.00038 -0.00038 -0.00937 D124 -3.13959 0.00001 0.00000 0.00069 0.00069 -3.13890 Item Value Threshold Converged? Maximum Force 0.003773 0.000002 NO RMS Force 0.000564 0.000001 NO Maximum Displacement 0.188301 0.000006 NO RMS Displacement 0.046444 0.000004 NO Predicted change in Energy=-2.651388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.007259 7.887835 6.657864 2 9 0 -1.992716 10.851680 2.858441 3 9 0 2.397356 9.475485 -0.005325 4 8 0 1.049325 8.360473 4.456275 5 7 0 1.110125 11.134073 5.096409 6 7 0 2.133913 10.872901 5.941220 7 7 0 2.717584 12.482769 4.468663 8 7 0 -0.514641 7.356268 6.475043 9 7 0 3.812087 4.349317 11.984247 10 6 0 3.070033 11.706000 5.527485 11 6 0 1.480546 12.090278 4.225501 12 6 0 -0.112710 10.364819 5.155294 13 6 0 -0.078320 9.149672 4.187547 14 6 0 -1.381255 8.302917 4.358108 15 6 0 -1.387238 7.094192 3.411504 16 6 0 -1.508096 7.835765 5.783947 17 6 0 -2.216035 7.212930 8.025882 18 6 0 -0.893661 7.004359 7.754098 19 6 0 3.014248 4.799428 11.273215 20 6 0 0.112888 6.444339 8.674822 21 6 0 -0.103991 6.422938 10.057888 22 6 0 0.841813 5.881761 10.913345 23 6 0 2.030471 5.359321 10.390308 24 6 0 2.263222 5.385291 9.010971 25 6 0 1.308235 5.924957 8.163989 26 6 0 0.054798 9.652878 2.751724 27 6 0 1.174024 9.319030 1.990843 28 6 0 1.308236 9.812922 0.703138 29 6 0 0.362234 10.643079 0.124088 30 6 0 -0.759104 10.983845 0.871652 31 6 0 -0.891463 10.487209 2.156946 32 1 0 4.036633 11.759760 6.008088 33 1 0 0.824719 12.462289 3.451415 34 1 0 0.900929 7.943810 5.321755 35 1 0 -2.236682 8.941999 4.128236 36 1 0 -2.761122 6.992161 8.931476 37 1 0 -1.010008 6.847662 10.476248 38 1 0 0.669061 5.869892 11.983426 39 1 0 3.185865 4.981950 8.609265 40 1 0 1.481915 5.942549 7.094547 41 1 0 1.936930 8.679999 2.414403 42 1 0 0.502850 11.012312 -0.884546 43 1 0 -1.530771 11.629861 0.470405 44 1 0 -0.957621 11.014035 4.923422 45 1 0 -0.210910 10.018166 6.184504 46 1 0 -0.505868 6.474727 3.589418 47 1 0 -2.282324 6.489169 3.572682 48 1 0 -1.377607 7.423936 2.370085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924356 0.000000 3 F 8.725170 5.419206 0.000000 4 O 4.639640 4.244196 4.792318 0.000000 5 N 5.470745 3.836126 5.516844 2.847161 0.000000 6 N 5.987975 5.151023 6.114210 3.113468 1.352796 7 N 7.660277 5.238338 5.400266 4.447085 2.190199 8 N 2.555217 5.242367 7.413904 2.744056 4.337315 9 N 9.348527 12.619698 13.115979 8.966192 10.038716 10 C 7.265647 5.786630 6.003306 4.052568 2.086665 11 C 6.611907 3.932750 5.057428 3.761736 1.345371 12 C 4.095311 3.007821 5.807180 2.419991 1.445871 13 C 4.034028 2.885873 4.880093 1.402368 2.485212 14 C 2.846939 3.019781 5.890022 2.433242 3.842851 15 C 3.713919 3.845933 5.627471 2.938001 5.039480 16 C 1.736068 4.229561 7.173347 2.928897 4.266922 17 C 1.718432 6.323987 9.534297 4.972074 5.917813 18 C 2.539598 6.322757 8.783274 4.060773 5.304055 19 C 8.191354 11.511206 12.225037 7.938050 9.050212 20 C 3.985865 7.595295 9.473732 4.727010 5.982735 21 C 4.704790 8.661008 10.809396 6.038398 6.948750 22 C 6.078553 9.880087 11.599651 6.919597 7.841907 23 C 6.760417 10.152883 11.186894 6.721778 7.887975 24 C 6.291090 9.265421 9.901579 5.574092 7.049959 25 C 4.974414 7.957242 8.973858 4.443637 6.048485 26 C 5.267779 2.375043 3.622204 2.359002 2.967356 27 C 6.427482 3.623531 2.346424 2.648157 3.597639 28 C 7.601856 4.076841 1.342373 4.032701 4.591897 29 C 7.850801 3.614691 2.349840 4.944718 5.052168 30 C 6.936838 2.342348 3.606589 4.796042 4.622246 31 C 5.611738 1.355615 4.063906 3.684641 3.614586 32 H 8.064144 6.862793 6.638244 4.784066 3.128433 33 H 6.774290 3.299033 4.831483 4.229076 2.133453 34 H 4.130648 4.785060 5.741351 0.971949 3.205046 35 H 2.846764 2.306248 6.232595 3.353151 4.116268 36 H 2.456040 7.236580 10.613351 6.034833 6.844686 37 H 4.432948 8.661919 11.330444 6.539841 7.197982 38 H 6.778573 10.731664 12.637938 7.937607 8.679697 39 H 7.113854 9.713053 9.748065 5.764247 7.382240 40 H 4.911977 7.356440 7.982973 3.604715 5.575186 41 H 6.563496 4.511705 2.588412 2.249261 3.728169 42 H 8.886572 4.501511 2.593071 5.987926 6.012939 43 H 7.380204 2.553757 4.505311 5.764803 5.349771 44 H 4.120974 2.315583 6.157561 3.359680 2.078438 45 H 3.547104 3.864229 6.738808 2.706088 2.043118 46 H 4.203474 4.680038 5.509577 2.593474 5.156739 47 H 3.464123 4.430069 6.604516 3.922041 5.950259 48 H 4.610425 3.516572 4.909356 3.334560 5.233237 6 7 8 9 10 6 N 0.000000 7 N 2.258489 0.000000 8 N 4.434693 6.383874 0.000000 9 N 9.049397 11.128117 7.623231 0.000000 10 C 1.319679 1.359668 5.715585 9.816374 0.000000 11 C 2.202859 1.320393 5.608213 11.205209 2.090287 12 C 2.433751 3.601075 3.309782 9.910847 3.473780 13 C 3.307395 4.359546 2.939270 9.948227 4.271110 14 C 4.633299 5.855242 2.475596 10.037916 5.723843 15 C 5.751226 6.855940 3.196151 10.395154 6.753770 16 C 4.744803 6.417242 1.301723 8.882758 6.000314 17 C 6.055018 8.047708 2.306597 7.759329 7.373749 18 C 5.236253 7.338130 1.379666 6.862031 6.540191 19 C 8.129713 10.267603 6.481739 1.159618 8.984278 20 C 5.582945 7.806334 2.462608 5.387530 6.807019 21 C 6.461991 8.713339 3.725120 4.831815 7.649165 22 C 7.162612 9.414125 4.869565 3.509664 8.239794 23 C 7.085523 9.288784 5.078847 2.595170 8.062758 24 C 6.289193 8.438792 4.246434 3.508931 7.262023 25 C 5.486765 7.658107 2.867763 4.831800 6.593598 26 C 3.998007 4.248128 4.411551 11.290902 4.583864 27 C 4.352170 4.304813 5.178037 11.468459 4.669081 28 C 5.407661 4.826336 6.532450 12.782162 5.473756 29 C 6.085285 5.273278 7.204628 13.862767 6.136667 30 C 5.838011 5.222319 6.679601 13.725980 6.071292 31 C 4.860287 4.727739 5.347031 12.504917 5.342232 32 H 2.100318 2.152316 6.350030 9.522582 1.080826 33 H 3.230986 2.148988 6.083392 12.147177 3.150155 34 H 3.237833 4.962878 1.918102 8.110735 4.347576 35 H 5.110517 6.098991 3.314735 10.926904 6.144821 36 H 6.925542 8.948726 3.348629 7.714344 8.234671 37 H 6.830319 9.041043 4.063706 5.636345 8.046144 38 H 7.980235 10.217547 5.826899 3.491527 9.027957 39 H 6.551974 8.580569 4.887334 3.490399 7.397542 40 H 5.105255 7.155181 2.523613 5.645995 6.180224 41 H 4.157650 4.392091 4.924556 10.670189 4.486857 42 H 7.019322 5.976967 8.280428 14.864467 6.941598 43 H 6.628175 5.895934 7.439878 14.632874 6.837196 44 H 3.257823 3.983857 3.997877 10.817756 4.131066 45 H 2.507579 4.194575 2.694877 9.053031 3.747672 46 H 5.642991 6.874611 3.017287 9.676532 6.626416 47 H 6.658095 7.856533 3.507174 10.605435 7.725562 48 H 6.081047 6.838597 4.195232 11.349816 6.934461 11 12 13 14 15 11 C 0.000000 12 C 2.525904 0.000000 13 C 3.328464 1.553801 0.000000 14 C 4.748852 2.548754 1.563241 0.000000 15 C 5.817874 3.919467 2.557441 1.535289 0.000000 16 C 5.427856 2.956082 2.513783 1.505768 2.488578 17 C 7.203897 4.753804 4.801417 3.916311 4.689721 18 C 6.629814 4.319300 4.241159 3.668344 4.371477 19 C 10.255682 8.841968 8.871037 8.911430 9.297608 20 C 7.317347 5.273342 5.243189 4.931612 5.511370 21 C 8.285302 6.290781 6.472761 6.136221 6.802332 22 C 9.147727 7.359624 7.534072 7.333154 7.919360 23 C 9.144016 7.553383 7.568884 7.529413 7.962048 24 C 8.274669 6.731047 6.551244 6.591197 6.899291 25 C 7.317961 5.548306 5.304094 5.231900 5.587378 26 C 3.185231 2.512383 1.527260 2.542658 3.010258 27 C 3.573160 3.572550 2.534276 3.628481 3.678076 28 C 4.197986 4.705887 3.808352 4.782497 4.689597 29 C 4.490724 5.061229 4.351558 5.142279 5.144158 30 C 4.181930 4.376141 3.850041 4.441826 4.687729 31 C 3.532022 3.100246 2.563893 3.139449 3.651338 32 H 3.133758 4.459840 5.201901 6.635187 7.611054 33 H 1.080607 2.860308 3.511524 4.794662 5.806101 34 H 4.327924 2.629916 1.923398 2.503185 3.099454 35 H 4.872259 2.755090 2.169140 1.092255 2.156305 36 H 8.131959 5.713883 5.861497 4.953566 5.689294 37 H 8.529930 6.441124 6.761291 6.299780 7.079102 38 H 9.976829 8.212121 8.490658 8.262499 8.899726 39 H 8.523721 7.196234 6.897565 7.068220 7.238201 40 H 6.784246 5.085273 4.601154 4.610551 4.808651 41 H 3.888235 3.814725 2.725044 3.864004 3.815636 42 H 5.313237 6.105557 5.434456 6.194844 6.113930 43 H 4.835366 5.055632 4.698733 5.119096 5.407676 44 H 2.755005 1.090468 2.188728 2.801643 4.223226 45 H 3.315473 1.090451 2.181673 2.765412 4.197963 46 H 5.990397 4.211811 2.774146 2.167825 1.091880 47 H 6.779218 4.715140 3.509127 2.172212 1.092342 48 H 5.778093 4.243365 2.823026 2.173673 1.092418 16 17 18 19 20 16 C 0.000000 17 C 2.432153 0.000000 18 C 2.224918 1.366031 0.000000 19 C 7.733240 6.612566 5.702426 0.000000 20 C 3.594553 2.536875 1.474617 4.227916 0.000000 21 C 4.715311 3.035435 2.503813 3.719707 1.400130 22 C 5.970839 4.411336 3.775306 2.453655 2.420498 23 C 6.314490 5.201844 4.266883 1.435557 2.792361 24 C 5.535462 4.937044 3.763910 2.454593 2.420437 25 C 4.153012 3.754787 2.486255 3.720831 1.399844 26 C 3.865089 6.239132 5.739161 10.243541 6.736556 27 C 4.876626 7.235319 6.545848 10.486929 7.352921 28 C 6.136408 8.532468 7.902683 11.822526 8.736358 29 C 6.588866 8.991759 8.546029 12.864077 9.529252 30 C 5.882350 8.217387 7.951256 12.675872 9.069562 31 C 4.534923 6.849803 6.592295 11.432926 7.735388 32 H 6.796470 7.990057 7.068959 8.787096 7.124671 33 H 5.682206 7.597875 7.159254 11.166648 8.000401 34 H 2.455340 4.190698 3.165345 7.055008 3.756658 35 H 2.120370 4.264006 4.324931 9.786924 5.694754 36 H 3.491229 1.079797 2.207664 6.606566 2.936990 37 H 4.821009 2.755397 2.729137 4.585309 2.160717 38 H 6.858441 5.078355 4.649337 2.673985 3.403848 39 H 6.177374 5.873510 4.632923 2.675705 3.403831 40 H 3.773871 4.019463 2.684363 4.595219 2.150186 41 H 4.892316 7.133589 6.271551 9.731289 6.893341 42 H 7.655270 10.060982 9.624972 13.882298 10.601885 43 H 6.529120 8.778616 8.651783 13.565129 9.843968 44 H 3.338402 5.065300 4.908597 9.732264 6.008420 45 H 2.570216 3.909034 3.465950 7.970687 4.367925 46 H 2.769990 4.811634 4.216094 8.616182 5.122999 47 H 2.702303 4.512118 4.435994 9.497743 5.636567 48 H 3.441088 5.721496 5.421978 10.268504 6.552167 21 22 23 24 25 21 C 0.000000 22 C 1.385361 0.000000 23 C 2.407844 1.399792 0.000000 24 C 2.788628 2.426089 1.399077 0.000000 25 C 2.414378 2.788973 2.407917 1.385863 0.000000 26 C 7.989853 9.025119 8.982531 7.890982 6.690374 27 C 8.665904 9.567456 9.325439 8.120521 7.045955 28 C 10.049762 10.950794 10.686320 9.462346 8.413118 29 C 10.803117 11.802890 11.666035 10.499275 9.369931 30 C 10.277061 11.376721 11.402710 10.330865 9.112871 31 C 8.919826 10.044347 10.130211 9.108197 7.857313 32 H 7.875742 8.295739 8.012125 7.266096 6.792421 33 H 8.998986 9.949072 10.002711 9.113828 8.073342 34 H 5.074827 5.959984 5.800489 4.691713 3.509980 35 H 6.786369 8.054805 8.381987 7.532622 6.160866 36 H 2.941625 4.259335 5.268179 5.275640 4.276404 37 H 1.084565 2.133837 3.386304 3.872931 3.401790 38 H 2.147363 1.084002 2.156883 3.407591 3.872942 39 H 3.872739 3.407788 2.156260 1.084123 2.147795 40 H 3.395182 3.872549 3.391623 2.143282 1.083596 41 H 8.226940 9.014511 8.640063 7.380804 6.406500 42 H 11.881391 12.869641 12.704812 11.518833 10.411811 43 H 11.003071 12.154209 12.264036 11.239675 9.989850 44 H 6.940432 8.090573 8.413758 7.665810 6.444695 45 H 5.285849 6.370244 6.664639 5.964375 4.793800 46 H 6.481149 7.470459 7.343653 6.184494 4.951759 47 H 6.841595 8.000907 8.145967 7.173250 5.855814 48 H 7.856616 8.960548 8.955535 7.843027 6.559726 26 27 28 29 30 26 C 0.000000 27 C 1.393937 0.000000 28 C 2.406953 1.385686 0.000000 29 C 2.824799 2.428350 1.385418 0.000000 30 C 2.443068 2.785890 2.381881 1.390098 0.000000 31 C 1.394732 2.378753 2.721561 2.393441 1.384250 32 H 5.558585 5.503632 6.275096 7.026354 7.069945 33 H 2.995853 3.483584 3.847851 3.820278 3.368897 34 H 3.200298 3.613971 4.999110 5.881496 5.639232 35 H 2.766047 4.042711 5.005621 5.067666 4.117974 36 H 7.293707 8.310962 9.603224 10.032679 9.214249 37 H 8.286816 9.103832 10.472855 11.111051 10.460364 38 H 9.995631 10.583160 11.966659 12.787548 12.315182 39 H 8.119848 8.164636 9.453603 10.583927 10.557281 40 H 5.887556 6.127252 7.473958 8.481508 8.316325 41 H 2.145390 1.081568 2.146438 3.402778 3.867349 42 H 3.907847 3.403753 2.146608 1.083258 2.162769 43 H 3.409825 3.868796 3.378667 2.162669 1.083422 44 H 2.755724 4.002121 4.938378 4.991316 4.056742 45 H 3.462371 4.471423 5.691687 6.119449 5.427656 46 H 3.334174 3.669814 4.771281 5.489742 5.270913 47 H 4.018105 4.738847 5.672190 6.011777 5.460575 48 H 2.676866 3.200941 3.962287 4.293534 3.911624 31 32 33 34 35 31 C 0.000000 32 H 6.382540 0.000000 33 H 2.919225 4.164915 0.000000 34 H 4.438193 4.986499 4.890873 0.000000 35 H 2.843110 7.129383 4.714097 3.502209 0.000000 36 H 7.848901 8.802594 8.532973 5.229373 5.210376 37 H 9.081362 8.340368 9.178156 5.605534 6.796192 38 H 10.968800 9.040783 10.783281 6.980886 8.921053 39 H 9.410892 7.309489 9.387965 4.980087 8.072522 40 H 7.118058 6.445690 7.497421 2.735942 5.623492 41 H 3.366318 5.177669 4.076533 3.173006 4.519391 42 H 3.386815 7.781691 4.583294 6.934864 6.076118 43 H 2.135132 7.853585 3.889433 6.560162 4.593761 44 H 2.816969 5.164802 2.727816 3.610978 2.561572 45 H 4.111493 4.594115 3.809992 2.506686 3.080604 46 H 4.277928 7.376710 6.135177 2.671755 3.061612 47 H 4.463533 8.581349 6.733987 3.912587 2.515372 48 H 3.108923 7.832524 5.603973 3.764884 2.476614 36 37 38 39 40 36 H 0.000000 37 H 2.339572 0.000000 38 H 4.726525 2.459044 0.000000 39 H 6.285811 4.957000 4.302059 0.000000 40 H 4.741240 4.297070 4.956526 2.473978 0.000000 41 H 8.209307 8.776972 10.053377 7.322002 5.440994 42 H 11.098172 12.194289 13.858457 11.562711 9.504051 43 H 9.726857 11.102140 13.060098 11.518785 9.235856 44 H 5.957566 6.942282 8.885492 8.193898 6.032006 45 H 4.817276 5.395342 7.184012 6.540720 4.506050 46 H 5.821640 6.915321 8.497392 6.407507 4.064533 47 H 5.403603 7.028978 8.935033 7.585511 5.183804 48 H 6.719554 8.134931 9.950891 8.106537 5.717685 41 42 43 44 45 41 H 0.000000 42 H 4.287113 0.000000 43 H 4.950329 2.520490 0.000000 44 H 4.485680 5.988778 4.531788 0.000000 45 H 4.540657 7.174207 6.081983 1.771909 0.000000 46 H 3.494444 6.451631 6.111797 4.752785 4.401980 47 H 4.893204 6.934183 6.051088 4.904462 4.854502 48 H 3.544829 5.196651 4.617580 4.425463 4.758256 46 47 48 46 H 0.000000 47 H 1.776594 0.000000 48 H 1.774176 1.771593 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327142 0.0734426 0.0657379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.1633661122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3130.1207597618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.034622 -0.013551 0.017665 Rot= 1.000000 0.000559 0.000415 -0.000639 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 2359 80. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3659 3569. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99250836 A.U. after 11 cycles NFock= 11 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 0.000712171 -0.000352456 -0.000377169 2 9 0.000036937 -0.000450070 0.000011682 3 9 0.000698238 -0.000240260 -0.000394548 4 8 0.002139094 0.001749688 -0.002419479 5 7 0.002146064 0.000616347 0.000697504 6 7 -0.000280549 -0.001134207 0.001089613 7 7 0.000547148 0.001069506 -0.000548817 8 7 -0.000881468 -0.000957792 0.001054216 9 7 -0.000118747 -0.000145255 0.000120778 10 6 -0.002066054 -0.000023852 -0.001236398 11 6 0.000119954 -0.000254414 0.000578993 12 6 -0.000283111 -0.000058885 -0.000370584 13 6 -0.000234665 0.000189567 0.000149798 14 6 0.000470103 -0.000014563 -0.000481069 15 6 -0.000212348 0.000008431 -0.000078611 16 6 -0.001945392 0.000930920 0.000142499 17 6 0.000390344 0.000029993 -0.000164115 18 6 0.000111630 -0.000206858 0.000619521 19 6 0.000377832 0.000228845 -0.000171708 20 6 0.000193014 -0.000097165 0.000004109 21 6 -0.000109520 0.000073834 -0.000274313 22 6 0.000350717 -0.000181506 0.000057950 23 6 -0.000461403 0.000023241 0.000038803 24 6 0.000282550 -0.000172704 0.000219998 25 6 -0.000395298 0.000252626 0.000060805 26 6 -0.000112179 -0.000457850 0.000187987 27 6 -0.000091862 -0.000152226 0.000125901 28 6 -0.001056011 0.000387826 0.000734607 29 6 0.000404056 -0.000111933 -0.000240326 30 6 -0.000074817 -0.000039417 0.000119510 31 6 -0.000476227 -0.000248292 0.000178672 32 1 -0.000183903 -0.000057400 -0.000074642 33 1 0.000325562 0.000223142 0.000008620 34 1 -0.000488898 -0.000895919 0.001116490 35 1 -0.000129008 0.000206715 -0.000184213 36 1 -0.000018757 0.000051070 -0.000089345 37 1 0.000015400 -0.000040961 -0.000008404 38 1 0.000005986 -0.000002487 -0.000067498 39 1 -0.000080622 0.000026519 0.000030977 40 1 0.000073322 -0.000106295 0.000034368 41 1 0.000062719 -0.000076557 0.000056569 42 1 -0.000093860 0.000029753 0.000044977 43 1 0.000022310 0.000013485 -0.000037470 44 1 0.000294985 0.000337807 -0.000097206 45 1 0.000142083 0.000064345 -0.000207871 46 1 -0.000037132 0.000007390 -0.000011418 47 1 -0.000075005 -0.000081890 -0.000014810 48 1 -0.000015383 0.000040161 0.000065064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419479 RMS 0.000570634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002404726 RMS 0.000494862 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.15D-04 DEPred=-2.65D-04 R= 4.34D-01 Trust test= 4.34D-01 RLast= 1.98D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00226 0.00262 0.00299 0.00474 0.00708 Eigenvalues --- 0.01043 0.01102 0.01266 0.01361 0.01485 Eigenvalues --- 0.01607 0.01630 0.01705 0.01711 0.01797 Eigenvalues --- 0.02024 0.02101 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02192 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02225 0.02231 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02274 0.02277 0.02375 Eigenvalues --- 0.02460 0.02519 0.02553 0.04217 0.04397 Eigenvalues --- 0.04652 0.05159 0.05386 0.05584 0.05613 Eigenvalues --- 0.05806 0.06514 0.07274 0.09455 0.12648 Eigenvalues --- 0.15333 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16407 Eigenvalues --- 0.17276 0.17545 0.18617 0.21976 0.22112 Eigenvalues --- 0.22384 0.22871 0.23410 0.23531 0.23676 Eigenvalues --- 0.23847 0.24425 0.24548 0.24727 0.24969 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26112 0.27279 0.28916 0.28964 Eigenvalues --- 0.30696 0.31227 0.32817 0.33847 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34675 0.34971 Eigenvalues --- 0.35250 0.35407 0.35504 0.35515 0.35556 Eigenvalues --- 0.35570 0.35615 0.35806 0.35890 0.36027 Eigenvalues --- 0.36134 0.38433 0.40111 0.41967 0.42592 Eigenvalues --- 0.43165 0.43280 0.44887 0.45835 0.45995 Eigenvalues --- 0.46807 0.46845 0.46940 0.47133 0.47500 Eigenvalues --- 0.47925 0.48105 0.48262 0.49658 0.51826 Eigenvalues --- 0.52639 0.53643 0.54028 0.56336 0.59170 Eigenvalues --- 0.62103 0.64286 1.28251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.27185869D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63184 0.36816 Iteration 1 RMS(Cart)= 0.04949699 RMS(Int)= 0.00046979 Iteration 2 RMS(Cart)= 0.00085045 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28069 -0.00074 0.00047 -0.00260 -0.00212 3.27857 R2 3.24737 0.00014 0.00067 -0.00152 -0.00085 3.24652 R3 2.56174 -0.00015 0.00083 -0.00224 -0.00141 2.56033 R4 2.53672 0.00084 -0.00182 0.00549 0.00367 2.54039 R5 2.65009 0.00060 -0.00157 0.00477 0.00319 2.65328 R6 1.83672 0.00145 -0.00076 0.00364 0.00287 1.83959 R7 2.55641 -0.00087 -0.00087 0.00118 0.00031 2.55672 R8 2.54238 0.00028 0.00165 -0.00380 -0.00215 2.54023 R9 2.73230 0.00072 -0.00191 0.00594 0.00403 2.73633 R10 2.49383 0.00003 -0.00017 0.00044 0.00027 2.49410 R11 2.56940 -0.00009 -0.00020 0.00039 0.00018 2.56958 R12 2.49518 -0.00070 -0.00226 0.00496 0.00270 2.49788 R13 2.45990 0.00093 -0.00035 0.00181 0.00147 2.46137 R14 2.60719 0.00013 -0.00034 0.00103 0.00069 2.60788 R15 2.19136 0.00005 -0.00033 0.00086 0.00052 2.19188 R16 2.04246 -0.00020 -0.00037 0.00056 0.00020 2.04266 R17 2.04205 -0.00013 0.00014 -0.00058 -0.00043 2.04162 R18 2.93626 0.00050 0.00008 0.00097 0.00105 2.93731 R19 2.06069 -0.00001 0.00064 -0.00162 -0.00098 2.05971 R20 2.06065 -0.00023 0.00027 -0.00110 -0.00083 2.05983 R21 2.95410 0.00156 0.00093 0.00139 0.00232 2.95642 R22 2.88610 -0.00124 -0.00078 -0.00067 -0.00145 2.88465 R23 2.90128 0.00005 0.00000 0.00011 0.00011 2.90138 R24 2.84549 0.00149 0.00017 0.00256 0.00272 2.84821 R25 2.06406 0.00026 0.00047 -0.00070 -0.00023 2.06383 R26 2.06335 -0.00003 -0.00018 0.00040 0.00021 2.06357 R27 2.06423 0.00010 0.00032 -0.00062 -0.00030 2.06393 R28 2.06437 -0.00005 -0.00005 0.00003 -0.00002 2.06435 R29 2.58142 -0.00043 -0.00010 -0.00031 -0.00042 2.58101 R30 2.04052 -0.00008 -0.00015 0.00024 0.00009 2.04061 R31 2.78662 0.00017 0.00001 0.00028 0.00029 2.78691 R32 2.71281 0.00011 0.00058 -0.00129 -0.00070 2.71211 R33 2.64586 -0.00013 -0.00073 0.00164 0.00091 2.64677 R34 2.64532 -0.00016 -0.00082 0.00184 0.00102 2.64634 R35 2.61795 0.00022 0.00008 0.00008 0.00017 2.61812 R36 2.04953 -0.00003 0.00025 -0.00067 -0.00043 2.04910 R37 2.64522 -0.00028 -0.00068 0.00130 0.00063 2.64585 R38 2.04847 -0.00007 0.00006 -0.00027 -0.00021 2.04826 R39 2.64387 -0.00017 -0.00055 0.00113 0.00059 2.64446 R40 2.61890 0.00025 0.00016 -0.00008 0.00009 2.61899 R41 2.04869 -0.00009 -0.00001 -0.00013 -0.00014 2.04855 R42 2.04770 -0.00002 0.00004 -0.00014 -0.00010 2.04759 R43 2.63416 -0.00041 -0.00043 0.00048 0.00006 2.63421 R44 2.63566 -0.00034 -0.00010 -0.00024 -0.00034 2.63533 R45 2.61857 -0.00020 0.00010 -0.00052 -0.00042 2.61815 R46 2.04387 0.00011 0.00006 0.00004 0.00010 2.04397 R47 2.61806 -0.00006 0.00009 -0.00027 -0.00018 2.61788 R48 2.62690 0.00021 0.00014 -0.00002 0.00012 2.62702 R49 2.04706 -0.00004 -0.00004 0.00002 -0.00002 2.04704 R50 2.61585 0.00000 -0.00019 0.00048 0.00029 2.61614 R51 2.04737 0.00001 0.00009 -0.00023 -0.00013 2.04724 A1 1.56215 0.00055 -0.00026 0.00195 0.00169 1.56384 A2 1.86410 -0.00018 0.00267 -0.00741 -0.00474 1.85936 A3 1.91039 0.00070 0.00086 -0.00036 0.00050 1.91089 A4 2.10820 -0.00057 -0.00220 0.00422 0.00201 2.11021 A5 2.26186 -0.00013 0.00129 -0.00342 -0.00213 2.25973 A6 1.79176 -0.00145 -0.00259 0.00262 0.00002 1.79179 A7 1.78897 -0.00126 -0.00170 0.00087 -0.00082 1.78815 A8 1.95680 0.00085 0.00094 0.00002 0.00096 1.95776 A9 2.00525 0.00167 0.00297 -0.00286 0.00011 2.00536 A10 2.12513 -0.00088 -0.00147 0.00120 -0.00027 2.12487 A11 2.15278 -0.00079 -0.00151 0.00165 0.00015 2.15293 A12 1.92837 0.00034 0.00045 -0.00025 0.00020 1.92857 A13 2.14277 0.00021 0.00037 0.00011 0.00048 2.14325 A14 2.21203 -0.00055 -0.00081 0.00010 -0.00071 2.21131 A15 1.95195 0.00121 0.00103 0.00092 0.00195 1.95390 A16 1.90698 -0.00053 0.00113 -0.00333 -0.00221 1.90477 A17 1.85848 -0.00054 -0.00212 0.00170 -0.00042 1.85807 A18 1.92870 0.00006 -0.00089 0.00470 0.00381 1.93251 A19 1.91902 -0.00047 -0.00019 -0.00215 -0.00234 1.91668 A20 1.89672 0.00024 0.00103 -0.00209 -0.00106 1.89566 A21 1.91618 -0.00070 0.00113 -0.00250 -0.00136 1.91482 A22 1.92247 0.00171 0.00223 0.00451 0.00675 1.92922 A23 1.87076 -0.00057 -0.00220 0.00083 -0.00136 1.86940 A24 1.91474 0.00004 0.00125 -0.00143 -0.00017 1.91457 A25 1.90688 0.00112 -0.00056 0.00271 0.00213 1.90902 A26 1.93231 -0.00162 -0.00194 -0.00409 -0.00604 1.92627 A27 1.94167 -0.00058 -0.00033 0.00189 0.00154 1.94320 A28 1.91939 0.00240 0.00312 0.00578 0.00889 1.92827 A29 1.88901 -0.00077 -0.00151 -0.00266 -0.00416 1.88485 A30 1.91692 -0.00093 -0.00034 0.00121 0.00083 1.91775 A31 1.90481 0.00047 -0.00013 -0.00342 -0.00354 1.90127 A32 1.89108 -0.00061 -0.00087 -0.00307 -0.00393 1.88715 A33 1.92096 0.00003 -0.00103 0.00271 0.00169 1.92265 A34 1.92653 0.00007 0.00116 -0.00261 -0.00145 1.92509 A35 1.92848 -0.00010 -0.00033 0.00039 0.00006 1.92853 A36 1.89986 -0.00003 0.00040 -0.00104 -0.00064 1.89923 A37 1.89597 0.00003 -0.00066 0.00173 0.00107 1.89704 A38 1.89133 0.00000 0.00046 -0.00120 -0.00074 1.89059 A39 1.98541 -0.00096 -0.00040 -0.00124 -0.00167 1.98374 A40 2.14136 -0.00054 -0.00125 0.00165 0.00037 2.14173 A41 2.15642 0.00150 0.00163 -0.00042 0.00118 2.15760 A42 1.92548 0.00015 0.00034 -0.00069 -0.00036 1.92513 A43 2.11241 -0.00015 0.00052 -0.00171 -0.00118 2.11123 A44 2.24505 0.00000 -0.00090 0.00242 0.00153 2.24658 A45 1.99483 -0.00059 -0.00062 -0.00002 -0.00064 1.99419 A46 2.08082 0.00037 0.00029 0.00024 0.00054 2.08136 A47 2.20747 0.00022 0.00032 -0.00021 0.00011 2.20758 A48 2.11396 -0.00010 0.00042 -0.00131 -0.00089 2.11307 A49 2.08969 0.00023 0.00023 0.00002 0.00025 2.08994 A50 2.07953 -0.00013 -0.00064 0.00129 0.00064 2.08018 A51 2.10620 0.00006 0.00038 -0.00079 -0.00040 2.10580 A52 2.09954 -0.00003 -0.00086 0.00209 0.00123 2.10078 A53 2.07728 -0.00004 0.00046 -0.00126 -0.00080 2.07648 A54 2.08841 0.00003 0.00072 -0.00176 -0.00103 2.08738 A55 2.10023 -0.00002 0.00079 -0.00204 -0.00124 2.09898 A56 2.09451 -0.00001 -0.00152 0.00380 0.00228 2.09678 A57 2.09173 0.00010 0.00057 -0.00118 -0.00061 2.09112 A58 2.09391 -0.00007 0.00096 -0.00257 -0.00161 2.09230 A59 2.09754 -0.00003 -0.00153 0.00375 0.00222 2.09976 A60 2.08878 0.00000 0.00114 -0.00288 -0.00174 2.08704 A61 2.09437 0.00000 -0.00151 0.00381 0.00229 2.09667 A62 2.10003 0.00000 0.00037 -0.00093 -0.00056 2.09947 A63 2.10584 0.00007 -0.00008 0.00040 0.00032 2.10617 A64 2.08403 0.00009 -0.00088 0.00258 0.00170 2.08573 A65 2.09330 -0.00015 0.00096 -0.00299 -0.00203 2.09127 A66 2.09930 0.00003 -0.00088 0.00241 0.00152 2.10082 A67 2.13990 -0.00048 0.00012 -0.00136 -0.00126 2.13864 A68 2.04344 0.00045 0.00072 -0.00069 0.00001 2.04345 A69 2.09400 -0.00026 -0.00007 -0.00068 -0.00075 2.09325 A70 2.08760 0.00011 -0.00067 0.00200 0.00134 2.08893 A71 2.10156 0.00015 0.00071 -0.00130 -0.00058 2.10098 A72 2.07081 -0.00016 0.00070 -0.00219 -0.00148 2.06933 A73 2.07607 -0.00001 -0.00013 0.00028 0.00015 2.07622 A74 2.13630 0.00016 -0.00058 0.00191 0.00133 2.13763 A75 2.06341 -0.00009 0.00052 -0.00140 -0.00089 2.06252 A76 2.09992 0.00014 -0.00104 0.00305 0.00201 2.10193 A77 2.11986 -0.00006 0.00052 -0.00165 -0.00113 2.11873 A78 2.08118 -0.00009 -0.00008 0.00004 -0.00004 2.08114 A79 2.11946 0.00000 0.00064 -0.00170 -0.00106 2.11840 A80 2.08254 0.00009 -0.00056 0.00166 0.00110 2.08365 A81 2.08439 -0.00025 0.00053 -0.00192 -0.00140 2.08299 A82 2.05070 0.00043 -0.00001 0.00113 0.00112 2.05182 A83 2.14803 -0.00017 -0.00052 0.00083 0.00031 2.14835 A84 3.14426 -0.00030 -0.00170 -0.00735 -0.00905 3.13521 A85 3.13823 0.00030 0.00241 0.00558 0.00799 3.14623 D1 -0.00353 0.00017 0.00082 0.00638 0.00720 0.00367 D2 3.13658 -0.00021 -0.00259 -0.00450 -0.00709 3.12949 D3 0.01004 -0.00012 -0.00051 -0.00432 -0.00483 0.00521 D4 -3.11015 -0.00005 0.00093 -0.00537 -0.00445 -3.11459 D5 1.20689 0.00026 -0.01535 0.05117 0.03582 1.24271 D6 -0.90346 -0.00043 -0.01910 0.05167 0.03258 -0.87088 D7 -3.00694 0.00089 -0.01668 0.05352 0.03684 -2.97010 D8 0.00687 -0.00002 0.00047 -0.00235 -0.00187 0.00500 D9 3.07634 0.00008 -0.00009 0.00332 0.00324 3.07958 D10 -0.00774 -0.00004 -0.00098 0.00219 0.00121 -0.00653 D11 3.13905 0.00007 -0.00233 0.00843 0.00611 -3.13802 D12 -3.06891 -0.00014 -0.00015 -0.00456 -0.00471 -3.07362 D13 0.07788 -0.00003 -0.00150 0.00169 0.00019 0.07807 D14 -1.60942 0.00032 -0.00328 0.01704 0.01376 -1.59566 D15 2.53275 -0.00020 -0.00364 0.01279 0.00916 2.54191 D16 0.48722 0.00009 -0.00427 0.01603 0.01176 0.49898 D17 1.44388 0.00048 -0.00404 0.02422 0.02018 1.46406 D18 -0.69713 -0.00004 -0.00439 0.01996 0.01558 -0.68155 D19 -2.74266 0.00025 -0.00502 0.02320 0.01818 -2.72448 D20 -0.00403 0.00007 0.00014 0.00186 0.00200 -0.00203 D21 3.13107 0.00001 -0.00003 0.00047 0.00044 3.13151 D22 -0.00040 -0.00009 -0.00070 -0.00061 -0.00131 -0.00171 D23 -3.13538 -0.00003 -0.00053 0.00081 0.00028 -3.13510 D24 0.00486 0.00007 0.00096 -0.00096 0.00001 0.00487 D25 3.14100 -0.00004 0.00238 -0.00751 -0.00512 3.13588 D26 -0.00404 -0.00018 -0.00089 -0.00656 -0.00745 -0.01149 D27 3.13905 0.00021 0.00257 0.00442 0.00699 -3.13714 D28 0.01223 0.00008 0.00049 0.00315 0.00363 0.01586 D29 -3.13998 0.00008 -0.00036 0.00491 0.00455 -3.13543 D30 0.96298 -0.00101 -0.02164 0.00587 -0.01577 0.94721 D31 3.07798 0.00069 -0.01734 0.00897 -0.00838 3.06961 D32 -1.08394 -0.00058 -0.01931 0.00473 -0.01459 -1.09852 D33 3.09157 -0.00082 -0.02011 0.00557 -0.01454 3.07703 D34 -1.07661 0.00089 -0.01581 0.00866 -0.00715 -1.08376 D35 1.04466 -0.00038 -0.01778 0.00442 -0.01336 1.03129 D36 -1.09786 -0.00079 -0.01953 0.00458 -0.01495 -1.11281 D37 1.01714 0.00091 -0.01522 0.00767 -0.00756 1.00958 D38 3.13841 -0.00035 -0.01719 0.00343 -0.01377 3.12464 D39 -1.03510 0.00030 0.00555 0.01855 0.02410 -1.01100 D40 1.09268 0.00039 0.00704 0.02530 0.03235 1.12503 D41 -3.12769 0.00057 0.00686 0.02332 0.03018 -3.09751 D42 3.13688 0.00006 0.00189 0.01969 0.02157 -3.12473 D43 -1.01853 0.00014 0.00337 0.02644 0.02982 -0.98871 D44 1.04429 0.00032 0.00320 0.02445 0.02765 1.07194 D45 1.03094 -0.00033 0.00302 0.01988 0.02288 1.05382 D46 -3.12447 -0.00024 0.00451 0.02662 0.03113 -3.09334 D47 -1.06165 -0.00006 0.00433 0.02464 0.02896 -1.03269 D48 -0.02141 0.00018 -0.00789 -0.02895 -0.03684 -0.05826 D49 -3.12644 -0.00003 -0.00663 -0.04095 -0.04758 3.10917 D50 2.05395 -0.00037 -0.00810 -0.02997 -0.03807 2.01588 D51 -1.05107 -0.00058 -0.00683 -0.04197 -0.04880 -1.09988 D52 -2.11863 -0.00062 -0.00814 -0.03258 -0.04072 -2.15935 D53 1.05953 -0.00083 -0.00687 -0.04459 -0.05146 1.00807 D54 1.00132 0.00100 -0.00092 0.01155 0.01063 1.01195 D55 3.09885 0.00102 -0.00034 0.01033 0.00999 3.10884 D56 -1.09260 0.00101 0.00077 0.00741 0.00817 -1.08442 D57 -1.12788 -0.00102 -0.00441 0.00216 -0.00225 -1.13013 D58 0.96964 -0.00100 -0.00383 0.00094 -0.00288 0.96676 D59 3.06138 -0.00101 -0.00272 -0.00199 -0.00470 3.05668 D60 3.08452 -0.00001 -0.00307 0.00723 0.00416 3.08868 D61 -1.10114 0.00001 -0.00249 0.00602 0.00353 -1.09761 D62 0.99060 0.00000 -0.00138 0.00309 0.00171 0.99231 D63 2.38270 0.00002 -0.00773 0.01385 0.00611 2.38882 D64 -0.76052 -0.00040 -0.01149 0.00190 -0.00960 -0.77013 D65 -1.75806 0.00028 -0.00630 0.02085 0.01456 -1.74350 D66 1.38190 -0.00015 -0.01006 0.00890 -0.00116 1.38074 D67 0.32117 -0.00006 -0.00717 0.01558 0.00841 0.32958 D68 -2.82206 -0.00048 -0.01093 0.00362 -0.00730 -2.82936 D69 -0.01463 0.00006 0.00014 0.00169 0.00183 -0.01280 D70 3.13849 0.00006 0.00106 -0.00023 0.00083 3.13932 D71 3.10349 -0.00002 -0.00141 0.00278 0.00136 3.10485 D72 -0.02658 -0.00002 -0.00049 0.00085 0.00036 -0.02621 D73 2.82461 0.00001 -0.00052 0.00188 0.00136 2.82597 D74 -0.31583 0.00001 -0.00106 0.00333 0.00227 -0.31355 D75 -0.32902 0.00000 -0.00149 0.00388 0.00240 -0.32663 D76 2.81373 0.00000 -0.00202 0.00533 0.00331 2.81704 D77 3.12963 0.00003 -0.00082 0.00291 0.00209 3.13172 D78 -0.03143 0.00002 -0.00195 0.00565 0.00370 -0.02773 D79 -0.01311 0.00003 -0.00029 0.00146 0.00118 -0.01194 D80 3.10902 0.00002 -0.00142 0.00420 0.00278 3.11180 D81 -3.13347 -0.00002 0.00094 -0.00312 -0.00219 -3.13566 D82 0.00256 -0.00004 0.00127 -0.00433 -0.00306 -0.00050 D83 0.00926 -0.00002 0.00041 -0.00170 -0.00129 0.00797 D84 -3.13790 -0.00004 0.00074 -0.00290 -0.00216 -3.14006 D85 0.00770 0.00000 -0.00014 0.00022 0.00008 0.00777 D86 3.13942 -0.00001 -0.00044 0.00071 0.00027 3.13969 D87 -3.11468 0.00000 0.00099 -0.00252 -0.00153 -3.11621 D88 0.01705 -0.00001 0.00069 -0.00202 -0.00134 0.01571 D89 3.13991 -0.00003 0.00045 -0.00213 -0.00168 3.13823 D90 0.00168 -0.00002 0.00046 -0.00171 -0.00125 0.00044 D91 0.00815 -0.00002 0.00073 -0.00259 -0.00185 0.00630 D92 -3.13008 -0.00001 0.00074 -0.00216 -0.00142 -3.13150 D93 3.13948 0.00004 -0.00033 0.00190 0.00157 3.14105 D94 0.00088 0.00003 -0.00078 0.00279 0.00201 0.00289 D95 -0.00548 0.00002 -0.00034 0.00148 0.00114 -0.00434 D96 3.13910 0.00001 -0.00079 0.00237 0.00158 3.14068 D97 -0.00006 0.00000 -0.00010 0.00024 0.00014 0.00008 D98 -3.13606 0.00001 -0.00043 0.00143 0.00100 -3.13506 D99 3.13853 0.00001 0.00035 -0.00065 -0.00030 3.13823 D100 0.00253 0.00002 0.00003 0.00054 0.00056 0.00310 D101 -3.10673 -0.00001 0.00108 -0.00465 -0.00358 -3.11031 D102 0.02721 -0.00008 -0.00113 -0.00144 -0.00258 0.02463 D103 0.00027 0.00017 -0.00013 0.00669 0.00655 0.00682 D104 3.13421 0.00010 -0.00234 0.00990 0.00756 -3.14142 D105 -0.02533 -0.00012 -0.00150 0.00230 0.00079 -0.02454 D106 3.10398 0.00006 -0.00110 0.00590 0.00479 3.10877 D107 -3.13146 -0.00031 -0.00024 -0.00941 -0.00964 -3.14110 D108 -0.00215 -0.00014 0.00016 -0.00580 -0.00564 -0.00779 D109 3.14044 -0.00007 0.00040 -0.00334 -0.00294 3.13750 D110 0.00177 -0.00009 0.00005 -0.00333 -0.00327 -0.00151 D111 0.00657 0.00001 0.00263 -0.00659 -0.00396 0.00261 D112 -3.13211 -0.00001 0.00229 -0.00658 -0.00429 -3.13640 D113 -3.14061 -0.00006 -0.00033 -0.00136 -0.00170 3.14088 D114 -0.00034 0.00001 -0.00059 0.00168 0.00109 0.00074 D115 -0.00194 -0.00004 0.00001 -0.00138 -0.00136 -0.00331 D116 3.13833 0.00003 -0.00025 0.00167 0.00142 3.13975 D117 0.00009 0.00007 0.00001 0.00240 0.00241 0.00249 D118 3.14096 0.00010 0.00017 0.00297 0.00314 -3.13909 D119 -3.14016 0.00000 0.00027 -0.00068 -0.00041 -3.14057 D120 0.00071 0.00003 0.00043 -0.00011 0.00032 0.00103 D121 3.13152 0.00018 0.00030 0.00478 0.00507 3.13659 D122 0.00199 0.00002 -0.00010 0.00125 0.00116 0.00314 D123 -0.00937 0.00015 0.00014 0.00422 0.00436 -0.00501 D124 -3.13890 -0.00001 -0.00025 0.00069 0.00044 -3.13846 Item Value Threshold Converged? Maximum Force 0.002405 0.000002 NO RMS Force 0.000495 0.000001 NO Maximum Displacement 0.238883 0.000006 NO RMS Displacement 0.049428 0.000004 NO Predicted change in Energy=-1.925406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996609 7.886394 6.637539 2 9 0 -2.049549 10.758878 2.866190 3 9 0 2.374998 9.601897 -0.041549 4 8 0 1.087898 8.356270 4.405233 5 7 0 1.159397 11.112152 5.096832 6 7 0 2.196063 10.825879 5.917728 7 7 0 2.759001 12.477079 4.482921 8 7 0 -0.504419 7.353332 6.479088 9 7 0 3.763461 4.362330 12.044138 10 6 0 3.127320 11.668751 5.512438 11 6 0 1.516204 12.092413 4.249045 12 6 0 -0.068323 10.346581 5.154479 13 6 0 -0.050080 9.144214 4.169591 14 6 0 -1.352031 8.295578 4.349321 15 6 0 -1.362041 7.081908 3.409005 16 6 0 -1.489968 7.837663 5.778645 17 6 0 -2.219323 7.215554 8.014952 18 6 0 -0.895096 7.004156 7.755778 19 6 0 2.980379 4.812831 11.316685 20 6 0 0.102402 6.445126 8.687140 21 6 0 -0.129288 6.425915 10.068323 22 6 0 0.808749 5.888045 10.934493 23 6 0 2.003667 5.367361 10.423214 24 6 0 2.251515 5.389427 9.046127 25 6 0 1.303731 5.925806 8.188954 26 6 0 0.052035 9.663745 2.737866 27 6 0 1.176469 9.380895 1.964054 28 6 0 1.276496 9.887983 0.678610 29 6 0 0.290178 10.678747 0.112058 30 6 0 -0.839186 10.963666 0.870938 31 6 0 -0.937189 10.455118 2.154818 32 1 0 4.101685 11.707054 5.978866 33 1 0 0.847083 12.490899 3.500246 34 1 0 0.940467 7.903659 5.254381 35 1 0 -2.206126 8.933928 4.113129 36 1 0 -2.774261 6.999085 8.915645 37 1 0 -1.040630 6.847916 10.477179 38 1 0 0.623694 5.878045 12.002422 39 1 0 3.178028 4.986265 8.653453 40 1 0 1.488940 5.939367 7.121446 41 1 0 1.969565 8.770663 2.374570 42 1 0 0.403520 11.059228 -0.895819 43 1 0 -1.643029 11.574772 0.478460 44 1 0 -0.910491 11.005460 4.943237 45 1 0 -0.158481 9.984133 6.178505 46 1 0 -0.485550 6.456824 3.591983 47 1 0 -2.261380 6.483925 3.571717 48 1 0 -1.349259 7.406089 2.365886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834373 0.000000 3 F 8.741128 5.419425 0.000000 4 O 4.678373 4.240844 4.793963 0.000000 5 N 5.481941 3.924016 5.491951 2.842237 0.000000 6 N 6.010203 5.228919 6.086307 3.100748 1.352959 7 N 7.670973 5.356136 5.374473 4.447437 2.190582 8 N 2.553482 5.199827 7.474343 2.800399 4.336778 9 N 9.346063 12.607207 13.245555 9.025689 10.030270 10 C 7.285230 5.884766 5.973663 4.044462 2.086924 11 C 6.615208 4.050333 5.034818 3.763855 1.344234 12 C 4.102054 3.054752 5.789912 2.420652 1.448005 13 C 4.044121 2.881644 4.881001 1.404058 2.489055 14 C 2.847456 2.958725 5.905671 2.441324 3.846964 15 C 3.707079 3.779870 5.676454 2.935757 5.044727 16 C 1.734946 4.162815 7.205911 2.966582 4.266882 17 C 1.717984 6.252498 9.576515 5.026830 5.925762 18 C 2.538732 6.272063 8.845343 4.121484 5.307219 19 C 8.189358 11.492020 12.341439 7.994098 9.037919 20 C 3.985221 7.557964 9.556146 4.791493 5.982365 21 C 4.703701 8.621641 10.888885 6.105604 6.952499 22 C 6.077661 9.848472 11.692704 6.985792 7.841717 23 C 6.758670 10.129444 11.295152 6.781467 7.879452 24 C 6.291179 9.247798 10.017285 5.629747 7.038411 25 C 4.974305 7.933151 9.077579 4.502253 6.039887 26 C 5.259340 2.373276 3.622862 2.358520 2.981418 27 C 6.441240 3.622138 2.346861 2.648973 3.579364 28 C 7.600961 4.075112 1.344315 4.033539 4.586173 29 C 7.821899 3.614690 2.351526 4.945868 5.078519 30 C 6.883150 2.342636 3.608051 4.796187 4.677025 31 C 5.561865 1.354867 4.064800 3.683818 3.671895 32 H 8.088083 6.958842 6.607461 4.773572 3.128730 33 H 6.768903 3.434007 4.819250 4.239358 2.132504 34 H 4.173008 4.774508 5.743585 0.973470 3.219810 35 H 2.845142 2.215811 6.220468 3.357024 4.127841 36 H 2.454898 7.159411 10.654615 6.091144 6.853781 37 H 4.432508 8.616304 11.397129 6.608652 7.209157 38 H 6.776580 10.697640 12.727583 8.004646 8.681591 39 H 7.113423 9.702733 9.876840 5.811449 7.365522 40 H 4.913780 7.338651 8.093684 3.657877 5.564653 41 H 6.604371 4.510872 2.587075 2.252255 3.680986 42 H 8.853205 4.501163 2.596212 5.989618 6.040366 43 H 7.305516 2.555816 4.506349 5.765090 5.421897 44 H 4.117175 2.381677 6.132904 3.361728 2.078318 45 H 3.558959 3.892018 6.727087 2.710700 2.044320 46 H 4.198154 4.634710 5.592564 2.597115 5.161637 47 H 3.450614 4.337956 6.653829 3.926587 5.953837 48 H 4.603420 3.461489 4.948475 3.316853 5.242740 6 7 8 9 10 6 N 0.000000 7 N 2.258768 0.000000 8 N 4.434671 6.394324 0.000000 9 N 9.042517 11.136880 7.624348 0.000000 10 C 1.319823 1.359764 5.722480 9.820976 0.000000 11 C 2.202457 1.321822 5.613813 11.205705 2.090777 12 C 2.437154 3.603301 3.302167 9.897537 3.476838 13 C 3.305925 4.370024 2.957611 9.970858 4.274623 14 C 4.631554 5.865440 2.478342 10.042356 5.726755 15 C 5.742047 6.873438 3.199155 10.403480 6.754104 16 C 4.747168 6.423148 1.302499 8.884417 6.005618 17 C 6.076877 8.058698 2.306243 7.756864 7.394602 18 C 5.247786 7.349620 1.380033 6.860862 6.555216 19 C 8.119152 10.270834 6.480764 1.159895 8.984125 20 C 5.589639 7.817765 2.463446 5.386170 6.820200 21 C 6.480307 8.726713 3.726048 4.828636 7.671305 22 C 7.174592 9.425584 4.870535 3.505630 8.257785 23 C 7.080384 9.295467 5.078455 2.595064 8.067579 24 C 6.272556 8.444833 4.247562 3.511265 7.258368 25 C 5.474070 7.666269 2.868951 4.832926 6.593226 26 C 4.007359 4.276416 4.432199 11.335183 4.601704 27 C 4.331176 4.293653 5.227038 11.553641 4.650928 28 C 5.401259 4.834668 6.575839 12.879948 5.473808 29 C 6.112270 5.332310 7.226953 13.940422 6.180096 30 C 5.890824 5.318251 6.678168 13.769619 6.146042 31 C 4.910623 4.813545 5.339259 12.530636 5.409875 32 H 2.100382 2.152577 6.357776 9.531364 1.080930 33 H 3.230520 2.149715 6.090538 12.148128 3.150290 34 H 3.248987 4.981806 1.972426 8.161563 4.361747 35 H 5.120090 6.110905 3.315396 10.928696 6.154914 36 H 6.952408 8.959601 3.348803 7.712442 8.259313 37 H 6.862139 9.058465 4.065427 5.631411 8.078422 38 H 7.998556 10.229843 5.827206 3.486728 9.050984 39 H 6.523000 8.583776 4.887871 3.496966 7.384048 40 H 5.082023 7.163557 2.526935 5.647423 6.172442 41 H 4.102338 4.336574 4.997649 10.777384 4.425553 42 H 7.049261 6.040649 8.303450 14.952597 6.989733 43 H 6.699634 6.018948 7.424589 14.663368 6.935848 44 H 3.260760 3.980292 3.982684 10.788874 4.131326 45 H 2.514044 4.195413 2.670419 9.021749 3.752076 46 H 5.629278 6.896692 3.023153 9.689165 6.626097 47 H 6.650197 7.870986 3.506506 10.610457 7.725730 48 H 6.072878 6.861092 4.199401 11.361027 6.936197 11 12 13 14 15 11 C 0.000000 12 C 2.525562 0.000000 13 C 3.339377 1.554357 0.000000 14 C 4.759493 2.550058 1.564468 0.000000 15 C 5.839102 3.921539 2.559851 1.535347 0.000000 16 C 5.429516 2.950479 2.523769 1.507209 2.490527 17 C 7.205552 4.755254 4.817899 3.918610 4.686955 18 C 6.633393 4.315335 4.260827 3.671582 4.372473 19 C 10.251227 8.825517 8.889630 8.913106 9.302512 20 C 7.320340 5.265947 5.264654 4.935203 5.514417 21 C 8.287390 6.286589 6.495419 6.139847 6.804154 22 C 9.148217 7.352303 7.556727 7.336871 7.922790 23 C 9.142445 7.539585 7.588827 7.531755 7.966605 24 C 8.275427 6.715649 6.570873 6.594789 6.906476 25 C 7.320865 5.534783 5.324118 5.235615 5.593820 26 C 3.213391 2.514114 1.526491 2.537729 3.019258 27 C 3.562153 3.558211 2.534725 3.641528 3.717157 28 C 4.202972 4.695982 3.807879 4.787382 4.721333 29 C 4.540512 5.066050 4.351338 5.131349 5.151402 30 C 4.270074 4.395878 3.848922 4.413712 4.667248 31 C 3.617410 3.124848 2.562175 3.106695 3.623814 32 H 3.134565 4.463124 5.203728 6.636008 7.605818 33 H 1.080377 2.858768 3.528913 4.812250 5.843435 34 H 4.346013 2.644902 1.922740 2.495653 3.063043 35 H 4.883670 2.765899 2.167012 1.092133 2.153659 36 H 8.131865 5.716135 5.877735 4.955295 5.685447 37 H 8.534154 6.443382 6.785266 6.304231 7.079346 38 H 9.976462 8.206158 8.513230 8.265465 8.901643 39 H 8.523954 7.177367 6.914784 7.070964 7.246252 40 H 6.790538 5.071249 4.620939 4.616007 4.818269 41 H 3.840991 3.790039 2.727748 3.893373 3.875764 42 H 5.364249 6.110369 5.434281 6.183140 6.121094 43 H 4.946313 5.084614 4.697823 5.081472 5.371487 44 H 2.748129 1.089950 2.191592 2.809120 4.236983 45 H 3.312436 1.090013 2.180127 2.760741 4.188268 46 H 6.016528 4.212562 2.783043 2.169186 1.091993 47 H 6.795884 4.715373 3.510617 2.171099 1.092186 48 H 5.806789 4.250122 2.821754 2.173756 1.092407 16 17 18 19 20 16 C 0.000000 17 C 2.433115 0.000000 18 C 2.226581 1.365810 0.000000 19 C 7.733272 6.611461 5.700988 0.000000 20 C 3.596407 2.536888 1.474772 4.226304 0.000000 21 C 4.716547 3.034486 2.503734 3.718935 1.400612 22 C 5.972259 4.410807 3.775317 2.453188 2.420714 23 C 6.315053 5.200883 4.265810 1.435186 2.791118 24 C 5.537959 4.938264 3.764772 2.453394 2.421168 25 C 4.155663 3.755747 2.487030 3.719216 1.400383 26 C 3.867646 6.245026 5.757596 10.281182 6.764312 27 C 4.903321 7.268664 6.594266 10.563759 7.414328 28 C 6.153657 8.554797 7.944720 11.909199 8.795926 29 C 6.584140 8.985936 8.563525 12.930190 9.565085 30 C 5.854998 8.184746 7.942410 12.709661 9.077269 31 C 4.504305 6.817611 6.578881 11.450876 7.735117 32 H 6.802857 8.017130 7.088194 8.790902 7.142613 33 H 5.683795 7.590435 7.158848 11.162455 8.000613 34 H 2.487212 4.251885 3.230385 7.103942 3.822762 35 H 2.118637 4.263474 4.325704 9.786444 5.696053 36 H 3.491903 1.079843 2.208297 6.607615 2.938413 37 H 4.822626 2.754457 2.729764 4.584196 2.161712 38 H 6.858795 5.076573 4.648530 2.675608 3.403589 39 H 6.179415 5.874420 4.633361 2.676182 3.404245 40 H 3.778960 4.022216 2.686965 4.592767 2.151669 41 H 4.942326 7.195767 6.346987 9.830951 6.981617 42 H 7.649331 10.052611 9.642622 13.957183 10.640194 43 H 6.487016 8.725458 8.626083 13.585539 9.835763 44 H 3.326957 5.050928 4.890917 9.700947 5.986603 45 H 2.557357 3.909557 3.451182 7.936983 4.345789 46 H 2.774358 4.810852 4.219537 8.624755 5.128981 47 H 2.701521 4.503264 4.432126 9.500164 5.635293 48 H 3.442816 5.718852 5.423906 10.275580 6.556602 21 22 23 24 25 21 C 0.000000 22 C 1.385449 0.000000 23 C 2.407485 1.400124 0.000000 24 C 2.790594 2.428192 1.399387 0.000000 25 C 2.415715 2.790057 2.407009 1.385908 0.000000 26 C 8.015735 9.056115 9.018445 7.931056 6.727056 27 C 8.724453 9.633483 9.399473 8.200201 7.120619 28 C 10.105882 11.018231 10.766713 9.550026 8.491457 29 C 10.834655 11.846723 11.724624 10.566046 9.426239 30 C 10.280419 11.390906 11.430066 10.366208 9.139228 31 C 8.916880 10.049336 10.143978 9.127935 7.870654 32 H 7.906658 8.322412 8.021572 7.262482 6.792339 33 H 8.993163 9.943198 10.000499 9.119218 8.080406 34 H 5.148023 6.028575 5.854916 4.734717 3.557468 35 H 6.787320 8.055922 8.382120 7.534488 6.162811 36 H 2.941610 4.260060 5.269144 5.278867 4.279021 37 H 1.084339 2.133235 3.385661 3.874702 3.403276 38 H 2.146598 1.083890 2.158477 3.410019 3.873922 39 H 3.874634 3.410254 2.157872 1.084047 2.147437 40 H 3.396980 3.873580 3.390252 2.142043 1.083540 41 H 8.312452 9.106550 8.738667 7.484779 6.507197 42 H 11.914860 12.917493 12.770213 11.593275 10.473562 43 H 10.989432 12.152313 12.277153 11.261921 10.002296 44 H 6.917299 8.064668 8.385143 7.640145 6.421864 45 H 5.271854 6.350818 6.633779 5.928124 4.759200 46 H 6.486204 7.477377 7.351792 6.195041 4.961415 47 H 6.837767 7.999452 8.147414 7.178670 5.860067 48 H 7.859809 8.965628 8.962090 7.852268 6.567930 26 27 28 29 30 26 C 0.000000 27 C 1.393966 0.000000 28 C 2.406267 1.385463 0.000000 29 C 2.825210 2.428955 1.385320 0.000000 30 C 2.443254 2.786204 2.381217 1.390159 0.000000 31 C 1.394554 2.378634 2.720520 2.393598 1.384403 32 H 5.574842 5.485128 6.275621 7.071382 7.145331 33 H 3.034160 3.484324 3.862796 3.882506 3.476953 34 H 3.196883 3.614440 4.998813 5.879411 5.634304 35 H 2.742858 4.032400 4.983452 5.028369 4.062039 36 H 7.297487 8.343015 9.623051 10.021669 9.174951 37 H 8.307813 9.154496 10.517748 11.130231 10.452743 38 H 10.024486 10.646330 12.030564 12.827265 12.325319 39 H 8.163627 8.250276 9.552004 10.662995 10.603531 40 H 5.928866 6.208095 7.559552 8.545775 8.350605 41 H 2.146276 1.081623 2.145933 3.402953 3.867720 42 H 3.908272 3.404869 2.147727 1.083249 2.162148 43 H 3.410305 3.869064 3.377712 2.162036 1.083352 44 H 2.755053 3.983735 4.921250 4.988851 4.073137 45 H 3.461930 4.461792 5.684826 6.122546 5.439955 46 H 3.361972 3.736663 4.833777 5.525963 5.276436 47 H 4.019758 4.774497 5.698618 6.006349 5.420786 48 H 2.683096 3.231196 3.987642 4.298580 3.892480 31 32 33 34 35 31 C 0.000000 32 H 6.448329 0.000000 33 H 3.022947 4.165382 0.000000 34 H 4.432023 4.998399 4.912075 0.000000 35 H 2.785535 7.138605 4.727553 3.502136 0.000000 36 H 7.812028 8.835625 8.520604 5.293611 5.208700 37 H 9.071069 8.383880 9.169750 5.684800 6.797864 38 H 10.970928 9.075076 10.773428 7.052625 8.921168 39 H 9.437988 7.292158 9.397254 5.007150 8.073889 40 H 7.137612 6.434139 7.513165 2.764995 5.627689 41 H 3.366735 5.114614 4.045648 3.178687 4.526107 42 H 3.386567 7.833097 4.644547 6.933318 6.034627 43 H 2.135886 7.954477 4.021334 6.554460 4.527908 44 H 2.842335 5.165914 2.716214 3.625469 2.580503 45 H 4.125321 4.599710 3.803697 2.527858 3.092177 46 H 4.272678 7.369183 6.180161 2.624961 3.060722 47 H 4.419441 8.576948 6.763977 3.885721 2.509720 48 H 3.083980 7.827178 5.653847 3.719385 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.338101 0.000000 38 H 4.725571 2.457029 0.000000 39 H 6.288873 4.958709 4.305286 0.000000 40 H 4.745212 4.299434 4.957453 2.471531 0.000000 41 H 8.272124 8.854970 10.142689 7.430102 5.547979 42 H 11.083677 12.213345 13.901718 11.651926 9.574323 43 H 9.664507 11.076119 13.053445 11.553420 9.257229 44 H 5.941777 6.922906 8.858680 8.167766 6.013914 45 H 4.821280 5.393759 7.168665 6.498949 4.468027 46 H 5.820105 6.918597 8.502993 6.418942 4.077190 47 H 5.393144 7.021974 8.931267 7.593034 5.192496 48 H 6.715328 8.136331 9.954411 8.116980 5.729048 41 42 43 44 45 41 H 0.000000 42 H 4.287829 0.000000 43 H 4.950666 2.518490 0.000000 44 H 4.459494 5.985323 4.560149 0.000000 45 H 4.524490 7.177586 6.101191 1.770457 0.000000 46 H 3.586578 6.489449 6.101408 4.764090 4.386226 47 H 4.956131 6.927769 5.988934 4.914290 4.844479 48 H 3.588416 5.201575 4.585477 4.448678 4.753980 46 47 48 46 H 0.000000 47 H 1.776153 0.000000 48 H 1.774940 1.770983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340193 0.0731957 0.0652065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6928858093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6504460652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.020050 0.004261 -0.006038 Rot= 1.000000 -0.000109 0.000422 -0.000406 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1658 1465. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2900 1502. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99244535 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 -0.000078036 0.000509699 -0.000201628 2 9 -0.000003215 0.001092445 0.000053717 3 9 -0.000514023 0.000105867 0.000233233 4 8 -0.000807638 -0.000492454 0.000888043 5 7 0.000884903 -0.000338237 0.000842460 6 7 -0.000383371 -0.001450847 0.000999036 7 7 -0.000552294 0.000535553 -0.000708908 8 7 0.000047770 -0.000030085 -0.000672827 9 7 -0.000188609 0.000283858 -0.000520625 10 6 -0.002414176 0.000178773 -0.001246000 11 6 0.001505335 0.000642575 0.000349997 12 6 0.001310225 0.000101415 -0.000245334 13 6 -0.000620591 -0.000070195 -0.000029090 14 6 0.000039308 0.000006650 0.000593186 15 6 0.000124579 -0.000030529 0.000179690 16 6 -0.000200795 -0.000689939 -0.000005246 17 6 -0.000012234 -0.000078971 -0.000251898 18 6 0.000580641 -0.000135635 -0.000103569 19 6 0.000270791 -0.000531241 0.001036030 20 6 0.000301807 -0.000059964 0.000027192 21 6 0.000307771 -0.000236358 -0.000659726 22 6 0.000413812 -0.000126080 -0.000563371 23 6 0.000152067 0.000081731 -0.000124833 24 6 -0.000596046 0.000184725 0.000513985 25 6 -0.000576993 0.000222355 0.000195976 26 6 -0.000187455 -0.000810420 -0.000287461 27 6 0.000039530 0.000141875 0.000290390 28 6 0.000407716 0.000036330 -0.000146218 29 6 0.000205314 -0.000182767 -0.000092759 30 6 -0.000024802 -0.000080293 0.000189605 31 6 0.000163107 0.000269396 0.000000736 32 1 -0.000246888 -0.000056552 -0.000117263 33 1 0.000176129 0.000054127 -0.000284303 34 1 0.000444843 0.000758369 0.000030886 35 1 0.000258652 -0.000289919 0.000290644 36 1 0.000058546 -0.000019350 -0.000089848 37 1 -0.000102670 0.000122428 -0.000081020 38 1 0.000248929 -0.000095089 0.000025627 39 1 0.000004286 0.000015942 0.000220314 40 1 -0.000153287 0.000115824 -0.000010086 41 1 0.000044272 0.000000584 0.000137481 42 1 0.000074757 -0.000036955 0.000062586 43 1 -0.000076774 -0.000000057 0.000052703 44 1 -0.000414479 0.000447995 -0.000695378 45 1 0.000178479 0.000042960 0.000053269 46 1 -0.000096174 0.000015949 -0.000157691 47 1 -0.000147875 -0.000154952 -0.000012579 48 1 0.000154858 0.000029465 0.000040873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414176 RMS 0.000467940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002005782 RMS 0.000467320 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= 6.30D-05 DEPred=-1.93D-04 R=-3.27D-01 Trust test=-3.27D-01 RLast= 1.66D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00232 0.00272 0.00300 0.00584 0.00746 Eigenvalues --- 0.01042 0.01104 0.01245 0.01430 0.01530 Eigenvalues --- 0.01611 0.01689 0.01704 0.01756 0.01797 Eigenvalues --- 0.02028 0.02099 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02198 0.02207 0.02216 Eigenvalues --- 0.02220 0.02224 0.02242 0.02251 0.02259 Eigenvalues --- 0.02262 0.02272 0.02277 0.02371 0.02457 Eigenvalues --- 0.02494 0.02533 0.02579 0.04196 0.04503 Eigenvalues --- 0.04749 0.05377 0.05443 0.05568 0.05613 Eigenvalues --- 0.05806 0.06494 0.07314 0.09470 0.12558 Eigenvalues --- 0.14985 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16047 0.16679 Eigenvalues --- 0.17375 0.17650 0.19527 0.21948 0.22110 Eigenvalues --- 0.22385 0.22727 0.23333 0.23512 0.23716 Eigenvalues --- 0.23759 0.24456 0.24643 0.24863 0.24975 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26079 0.27176 0.28489 0.28877 0.28959 Eigenvalues --- 0.30679 0.31474 0.32969 0.33940 0.34503 Eigenvalues --- 0.34540 0.34624 0.34637 0.34847 0.35067 Eigenvalues --- 0.35275 0.35403 0.35504 0.35514 0.35556 Eigenvalues --- 0.35569 0.35614 0.35805 0.35904 0.36026 Eigenvalues --- 0.36130 0.38480 0.40141 0.41957 0.42601 Eigenvalues --- 0.43173 0.43274 0.44421 0.45836 0.46264 Eigenvalues --- 0.46794 0.46815 0.46962 0.47145 0.47521 Eigenvalues --- 0.47929 0.48146 0.48318 0.49749 0.51856 Eigenvalues --- 0.52195 0.53642 0.54024 0.56036 0.59550 Eigenvalues --- 0.62567 0.64345 1.28255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.24805043D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41107 0.51392 0.07501 Iteration 1 RMS(Cart)= 0.08394814 RMS(Int)= 0.00071750 Iteration 2 RMS(Cart)= 0.00205499 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27857 -0.00038 0.00134 -0.00293 -0.00159 3.27699 R2 3.24652 0.00030 0.00064 -0.00088 -0.00025 3.24627 R3 2.56033 0.00028 0.00100 -0.00172 -0.00071 2.55961 R4 2.54039 -0.00057 -0.00253 0.00445 0.00192 2.54231 R5 2.65328 -0.00029 -0.00220 0.00394 0.00174 2.65502 R6 1.83959 -0.00039 -0.00185 0.00329 0.00144 1.84103 R7 2.55672 -0.00127 -0.00036 -0.00005 -0.00040 2.55632 R8 2.54023 0.00085 0.00160 -0.00248 -0.00088 2.53935 R9 2.73633 -0.00110 -0.00276 0.00434 0.00158 2.73791 R10 2.49410 -0.00003 -0.00019 0.00035 0.00015 2.49426 R11 2.56958 -0.00009 -0.00015 0.00019 0.00004 2.56962 R12 2.49788 -0.00201 -0.00205 0.00280 0.00075 2.49863 R13 2.46137 -0.00031 -0.00093 0.00162 0.00069 2.46206 R14 2.60788 -0.00045 -0.00048 0.00061 0.00013 2.60802 R15 2.19188 -0.00056 -0.00038 0.00057 0.00019 2.19208 R16 2.04266 -0.00028 -0.00019 0.00011 -0.00008 2.04258 R17 2.04162 0.00011 0.00028 -0.00045 -0.00016 2.04145 R18 2.93731 -0.00055 -0.00060 0.00056 -0.00004 2.93727 R19 2.05971 0.00073 0.00071 -0.00068 0.00003 2.05973 R20 2.05983 0.00002 0.00054 -0.00101 -0.00047 2.05936 R21 2.95642 -0.00023 -0.00118 0.00207 0.00089 2.95731 R22 2.88465 -0.00027 0.00070 -0.00168 -0.00098 2.88367 R23 2.90138 0.00008 -0.00006 0.00021 0.00014 2.90153 R24 2.84821 -0.00110 -0.00157 0.00199 0.00042 2.84864 R25 2.06383 -0.00043 0.00023 -0.00079 -0.00056 2.06327 R26 2.06357 -0.00011 -0.00016 0.00020 0.00004 2.06361 R27 2.06393 0.00020 0.00024 -0.00026 -0.00002 2.06391 R28 2.06435 -0.00003 0.00000 -0.00003 -0.00003 2.06432 R29 2.58101 0.00032 0.00022 -0.00024 -0.00002 2.58099 R30 2.04061 -0.00010 -0.00008 0.00006 -0.00002 2.04059 R31 2.78691 0.00010 -0.00017 0.00042 0.00025 2.78716 R32 2.71211 0.00047 0.00053 -0.00063 -0.00009 2.71202 R33 2.64677 -0.00058 -0.00068 0.00088 0.00020 2.64697 R34 2.64634 -0.00081 -0.00077 0.00088 0.00011 2.64646 R35 2.61812 0.00029 -0.00008 0.00035 0.00027 2.61838 R36 2.04910 0.00010 0.00030 -0.00047 -0.00017 2.04893 R37 2.64585 -0.00073 -0.00051 0.00045 -0.00006 2.64579 R38 2.04826 -0.00002 0.00014 -0.00027 -0.00014 2.04812 R39 2.64446 -0.00047 -0.00046 0.00053 0.00007 2.64453 R40 2.61899 0.00035 -0.00002 0.00027 0.00025 2.61924 R41 2.04855 -0.00008 0.00008 -0.00023 -0.00015 2.04841 R42 2.04759 -0.00002 0.00007 -0.00014 -0.00007 2.04752 R43 2.63421 -0.00025 -0.00012 0.00004 -0.00008 2.63414 R44 2.63533 0.00053 0.00018 0.00002 0.00019 2.63552 R45 2.61815 -0.00020 0.00027 -0.00065 -0.00038 2.61776 R46 2.04397 0.00008 -0.00005 0.00017 0.00012 2.04409 R47 2.61788 -0.00028 0.00013 -0.00044 -0.00031 2.61757 R48 2.62702 0.00017 -0.00004 0.00019 0.00015 2.62717 R49 2.04704 -0.00006 0.00000 -0.00006 -0.00006 2.04699 R50 2.61614 -0.00013 -0.00021 0.00033 0.00012 2.61626 R51 2.04724 0.00004 0.00010 -0.00015 -0.00005 2.04719 A1 1.56384 -0.00063 -0.00105 0.00127 0.00022 1.56407 A2 1.85936 0.00010 0.00334 -0.00605 -0.00272 1.85664 A3 1.91089 0.00093 -0.00012 0.00147 0.00135 1.91224 A4 2.11021 -0.00043 -0.00163 0.00244 0.00081 2.11102 A5 2.25973 -0.00050 0.00152 -0.00347 -0.00195 2.25778 A6 1.79179 -0.00192 -0.00054 -0.00147 -0.00202 1.78977 A7 1.78815 -0.00113 0.00014 -0.00198 -0.00184 1.78630 A8 1.95776 -0.00010 -0.00037 0.00060 0.00023 1.95799 A9 2.00536 0.00190 0.00054 0.00166 0.00221 2.00757 A10 2.12487 -0.00098 -0.00014 -0.00114 -0.00129 2.12358 A11 2.15293 -0.00091 -0.00039 -0.00053 -0.00092 2.15201 A12 1.92857 0.00022 -0.00003 0.00032 0.00030 1.92887 A13 2.14325 0.00014 -0.00021 0.00078 0.00057 2.14382 A14 2.21131 -0.00036 0.00025 -0.00115 -0.00090 2.21041 A15 1.95390 0.00025 -0.00094 0.00202 0.00108 1.95499 A16 1.90477 -0.00014 0.00153 -0.00393 -0.00239 1.90238 A17 1.85807 -0.00009 -0.00019 0.00062 0.00043 1.85850 A18 1.93251 -0.00038 -0.00243 0.00324 0.00082 1.93333 A19 1.91668 0.00014 0.00134 -0.00165 -0.00031 1.91637 A20 1.89566 0.00024 0.00083 -0.00051 0.00032 1.89598 A21 1.91482 0.00022 0.00103 -0.00228 -0.00125 1.91357 A22 1.92922 -0.00093 -0.00352 0.00523 0.00171 1.93093 A23 1.86940 0.00025 0.00035 -0.00106 -0.00071 1.86869 A24 1.91457 0.00081 0.00036 0.00132 0.00168 1.91625 A25 1.90902 -0.00123 -0.00137 0.00053 -0.00084 1.90818 A26 1.92627 0.00086 0.00316 -0.00384 -0.00068 1.92560 A27 1.94320 0.00037 -0.00097 0.00128 0.00032 1.94353 A28 1.92827 -0.00037 -0.00460 0.00746 0.00287 1.93114 A29 1.88485 0.00004 0.00214 -0.00305 -0.00092 1.88393 A30 1.91775 -0.00054 -0.00056 -0.00107 -0.00161 1.91614 A31 1.90127 -0.00010 0.00206 -0.00370 -0.00164 1.89962 A32 1.88715 0.00063 0.00214 -0.00118 0.00095 1.88809 A33 1.92265 0.00017 -0.00120 0.00253 0.00133 1.92398 A34 1.92509 0.00010 0.00109 -0.00170 -0.00061 1.92448 A35 1.92853 -0.00012 -0.00010 -0.00014 -0.00024 1.92829 A36 1.89923 -0.00009 0.00046 -0.00087 -0.00041 1.89881 A37 1.89704 -0.00011 -0.00077 0.00100 0.00024 1.89728 A38 1.89059 0.00003 0.00053 -0.00085 -0.00032 1.89027 A39 1.98374 0.00071 0.00090 -0.00099 -0.00008 1.98366 A40 2.14173 0.00104 -0.00047 0.00206 0.00159 2.14331 A41 2.15760 -0.00175 -0.00037 -0.00132 -0.00169 2.15592 A42 1.92513 0.00038 0.00028 0.00005 0.00033 1.92546 A43 2.11123 -0.00017 0.00080 -0.00175 -0.00095 2.11028 A44 2.24658 -0.00021 -0.00108 0.00171 0.00063 2.24721 A45 1.99419 -0.00037 0.00025 -0.00099 -0.00074 1.99345 A46 2.08136 0.00021 -0.00026 0.00078 0.00052 2.08188 A47 2.20758 0.00016 0.00000 0.00022 0.00022 2.20780 A48 2.11307 0.00015 0.00061 -0.00096 -0.00035 2.11272 A49 2.08994 0.00019 -0.00010 0.00045 0.00035 2.09029 A50 2.08018 -0.00033 -0.00051 0.00051 0.00000 2.08018 A51 2.10580 0.00023 0.00032 -0.00030 0.00001 2.10581 A52 2.10078 -0.00025 -0.00090 0.00127 0.00037 2.10115 A53 2.07648 0.00003 0.00057 -0.00094 -0.00037 2.07610 A54 2.08738 0.00025 0.00075 -0.00108 -0.00033 2.08705 A55 2.09898 0.00015 0.00089 -0.00131 -0.00042 2.09857 A56 2.09678 -0.00040 -0.00165 0.00240 0.00075 2.09753 A57 2.09112 0.00014 0.00047 -0.00069 -0.00022 2.09090 A58 2.09230 0.00045 0.00115 -0.00158 -0.00043 2.09187 A59 2.09976 -0.00059 -0.00162 0.00227 0.00065 2.10041 A60 2.08704 0.00041 0.00125 -0.00180 -0.00054 2.08650 A61 2.09667 -0.00041 -0.00166 0.00243 0.00077 2.09744 A62 2.09947 0.00000 0.00040 -0.00063 -0.00023 2.09925 A63 2.10617 0.00004 -0.00021 0.00043 0.00022 2.10639 A64 2.08573 -0.00021 -0.00118 0.00183 0.00065 2.08638 A65 2.09127 0.00017 0.00139 -0.00227 -0.00087 2.09039 A66 2.10082 -0.00142 -0.00107 0.00018 -0.00088 2.09994 A67 2.13864 0.00133 0.00076 0.00004 0.00082 2.13946 A68 2.04345 0.00008 0.00014 -0.00014 0.00001 2.04346 A69 2.09325 0.00011 0.00043 -0.00068 -0.00025 2.09300 A70 2.08893 -0.00015 -0.00092 0.00148 0.00055 2.08948 A71 2.10098 0.00004 0.00049 -0.00078 -0.00029 2.10069 A72 2.06933 0.00008 0.00102 -0.00178 -0.00076 2.06857 A73 2.07622 -0.00008 -0.00012 0.00015 0.00003 2.07625 A74 2.13763 0.00000 -0.00090 0.00163 0.00073 2.13836 A75 2.06252 0.00003 0.00063 -0.00118 -0.00055 2.06197 A76 2.10193 -0.00010 -0.00140 0.00247 0.00107 2.10300 A77 2.11873 0.00007 0.00077 -0.00129 -0.00052 2.11821 A78 2.08114 0.00013 0.00001 0.00019 0.00020 2.08134 A79 2.11840 0.00002 0.00075 -0.00135 -0.00060 2.11780 A80 2.08365 -0.00015 -0.00076 0.00116 0.00040 2.08404 A81 2.08299 0.00086 0.00093 -0.00077 0.00016 2.08315 A82 2.05182 -0.00052 -0.00066 0.00059 -0.00007 2.05175 A83 2.14835 -0.00035 -0.00029 0.00017 -0.00012 2.14822 A84 3.13521 0.00050 0.00498 -0.00023 0.00475 3.13996 A85 3.14623 -0.00022 -0.00422 0.00408 -0.00014 3.14609 D1 0.00367 -0.00012 -0.00407 0.00627 0.00220 0.00586 D2 3.12949 -0.00023 0.00365 -0.01102 -0.00738 3.12210 D3 0.00521 0.00010 0.00274 -0.00370 -0.00096 0.00425 D4 -3.11459 0.00006 0.00281 -0.00446 -0.00165 -3.11624 D5 1.24271 0.00012 -0.02422 0.03863 0.01440 1.25711 D6 -0.87088 -0.00043 -0.02308 0.03511 0.01203 -0.85885 D7 -2.97010 -0.00108 -0.02510 0.03740 0.01231 -2.95779 D8 0.00500 0.00009 0.00120 -0.00122 -0.00002 0.00498 D9 3.07958 0.00006 -0.00192 0.00489 0.00296 3.08254 D10 -0.00653 -0.00009 -0.00091 0.00068 -0.00023 -0.00676 D11 -3.13802 -0.00014 -0.00407 0.00612 0.00205 -3.13597 D12 -3.07362 -0.00007 0.00274 -0.00643 -0.00369 -3.07731 D13 0.07807 -0.00012 -0.00042 -0.00099 -0.00141 0.07666 D14 -1.59566 -0.00024 -0.00877 0.01534 0.00657 -1.58909 D15 2.54191 0.00018 -0.00613 0.01262 0.00649 2.54839 D16 0.49898 0.00002 -0.00779 0.01488 0.00709 0.50607 D17 1.46406 -0.00021 -0.01271 0.02308 0.01037 1.47444 D18 -0.68155 0.00021 -0.01007 0.02036 0.01029 -0.67126 D19 -2.72448 0.00005 -0.01173 0.02262 0.01089 -2.71359 D20 -0.00203 -0.00007 -0.00115 0.00141 0.00026 -0.00177 D21 3.13151 0.00001 -0.00026 0.00060 0.00034 3.13184 D22 -0.00171 0.00002 0.00063 -0.00102 -0.00039 -0.00209 D23 -3.13510 -0.00006 -0.00027 -0.00019 -0.00046 -3.13556 D24 0.00487 0.00004 0.00019 0.00016 0.00035 0.00522 D25 3.13588 0.00009 0.00350 -0.00553 -0.00203 3.13385 D26 -0.01149 0.00010 0.00421 -0.00700 -0.00279 -0.01428 D27 -3.13714 0.00018 -0.00359 0.01043 0.00683 -3.13031 D28 0.01586 -0.00003 -0.00204 0.00408 0.00204 0.01791 D29 -3.13543 -0.00006 -0.00275 0.00460 0.00184 -3.13359 D30 0.94721 0.00024 0.00488 -0.00559 -0.00071 0.94650 D31 3.06961 -0.00026 0.00140 0.00028 0.00168 3.07128 D32 -1.09852 0.00053 0.00466 -0.00329 0.00136 -1.09716 D33 3.07703 -0.00004 0.00447 -0.00691 -0.00245 3.07458 D34 -1.08376 -0.00054 0.00099 -0.00104 -0.00005 -1.08382 D35 1.03129 0.00025 0.00425 -0.00461 -0.00037 1.03093 D36 -1.11281 0.00011 0.00482 -0.00655 -0.00172 -1.11453 D37 1.00958 -0.00039 0.00135 -0.00068 0.00067 1.01025 D38 3.12464 0.00040 0.00461 -0.00425 0.00035 3.12499 D39 -1.01100 -0.00034 -0.01306 -0.05110 -0.06416 -1.07516 D40 1.12503 -0.00104 -0.01762 -0.04636 -0.06399 1.06104 D41 -3.09751 -0.00047 -0.01638 -0.04538 -0.06176 3.12391 D42 -3.12473 -0.00054 -0.01232 -0.05248 -0.06480 3.09365 D43 -0.98871 -0.00124 -0.01688 -0.04774 -0.06463 -1.05333 D44 1.07194 -0.00066 -0.01563 -0.04676 -0.06240 1.00954 D45 1.05382 -0.00008 -0.01286 -0.05155 -0.06440 0.98942 D46 -3.09334 -0.00077 -0.01742 -0.04681 -0.06423 3.12562 D47 -1.03269 -0.00020 -0.01617 -0.04583 -0.06200 -1.09469 D48 -0.05826 0.00036 0.02009 0.00256 0.02264 -0.03561 D49 3.10917 0.00077 0.02667 -0.00144 0.02522 3.13439 D50 2.01588 0.00009 0.02077 -0.00048 0.02029 2.03617 D51 -1.09988 0.00050 0.02735 -0.00448 0.02287 -1.07701 D52 -2.15935 0.00084 0.02232 -0.00093 0.02140 -2.13795 D53 1.00807 0.00125 0.02891 -0.00493 0.02398 1.03205 D54 1.01195 -0.00030 -0.00645 0.01219 0.00574 1.01769 D55 3.10884 -0.00024 -0.00595 0.01164 0.00569 3.11453 D56 -1.08442 -0.00020 -0.00466 0.00940 0.00474 -1.07968 D57 -1.13013 0.00029 0.00043 0.00258 0.00300 -1.12713 D58 0.96676 0.00036 0.00092 0.00203 0.00295 0.96971 D59 3.05668 0.00039 0.00221 -0.00022 0.00200 3.05868 D60 3.08868 -0.00010 -0.00308 0.00684 0.00377 3.09245 D61 -1.09761 -0.00003 -0.00258 0.00630 0.00371 -1.09390 D62 0.99231 0.00000 -0.00129 0.00405 0.00276 0.99507 D63 2.38882 -0.00005 -0.00517 0.00264 -0.00252 2.38629 D64 -0.77013 -0.00015 0.00332 -0.01636 -0.01304 -0.78316 D65 -1.74350 -0.00021 -0.00986 0.00858 -0.00128 -1.74478 D66 1.38074 -0.00030 -0.00137 -0.01042 -0.01179 1.36896 D67 0.32958 -0.00026 -0.00642 0.00280 -0.00362 0.32596 D68 -2.82936 -0.00036 0.00207 -0.01621 -0.01413 -2.84350 D69 -0.01280 -0.00007 -0.00105 0.00069 -0.00036 -0.01316 D70 3.13932 -0.00004 -0.00027 0.00013 -0.00014 3.13918 D71 3.10485 -0.00002 -0.00109 0.00146 0.00038 3.10522 D72 -0.02621 0.00001 -0.00031 0.00091 0.00059 -0.02562 D73 2.82597 0.00004 -0.00090 0.00282 0.00191 2.82788 D74 -0.31355 0.00003 -0.00155 0.00373 0.00218 -0.31137 D75 -0.32663 0.00001 -0.00171 0.00339 0.00168 -0.32495 D76 2.81704 -0.00001 -0.00236 0.00431 0.00194 2.81898 D77 3.13172 -0.00001 -0.00140 0.00240 0.00100 3.13272 D78 -0.02773 -0.00004 -0.00257 0.00416 0.00159 -0.02614 D79 -0.01194 0.00000 -0.00075 0.00149 0.00074 -0.01120 D80 3.11180 -0.00003 -0.00193 0.00325 0.00133 3.11313 D81 -3.13566 0.00002 0.00148 -0.00241 -0.00094 -3.13659 D82 -0.00050 0.00004 0.00206 -0.00336 -0.00129 -0.00180 D83 0.00797 0.00001 0.00084 -0.00152 -0.00068 0.00729 D84 -3.14006 0.00002 0.00143 -0.00246 -0.00103 -3.14109 D85 0.00777 -0.00001 -0.00007 -0.00009 -0.00017 0.00761 D86 3.13969 -0.00002 -0.00025 0.00022 -0.00003 3.13966 D87 -3.11621 0.00002 0.00110 -0.00186 -0.00076 -3.11696 D88 0.01571 0.00001 0.00093 -0.00155 -0.00062 0.01509 D89 3.13823 0.00002 0.00108 -0.00173 -0.00065 3.13759 D90 0.00044 0.00002 0.00083 -0.00130 -0.00047 -0.00004 D91 0.00630 0.00002 0.00124 -0.00201 -0.00077 0.00553 D92 -3.13150 0.00002 0.00099 -0.00159 -0.00060 -3.13210 D93 3.14105 -0.00001 -0.00099 0.00170 0.00071 -3.14143 D94 0.00289 -0.00003 -0.00134 0.00213 0.00079 0.00368 D95 -0.00434 -0.00001 -0.00074 0.00127 0.00054 -0.00381 D96 3.14068 -0.00002 -0.00109 0.00171 0.00062 3.14130 D97 0.00008 0.00000 -0.00010 0.00015 0.00004 0.00012 D98 -3.13506 -0.00001 -0.00068 0.00108 0.00040 -3.13466 D99 3.13823 0.00001 0.00025 -0.00029 -0.00004 3.13819 D100 0.00310 0.00000 -0.00033 0.00064 0.00032 0.00341 D101 -3.11031 0.00006 0.00233 -0.00196 0.00037 -3.10993 D102 0.02463 0.00015 0.00129 0.00136 0.00265 0.02729 D103 0.00682 -0.00031 -0.00389 0.00183 -0.00206 0.00477 D104 -3.14142 -0.00022 -0.00493 0.00515 0.00022 -3.14120 D105 -0.02454 0.00035 -0.00077 0.00455 0.00379 -0.02075 D106 3.10877 -0.00012 -0.00305 0.00284 -0.00020 3.10857 D107 -3.14110 0.00077 0.00563 0.00067 0.00630 -3.13480 D108 -0.00779 0.00030 0.00336 -0.00104 0.00231 -0.00547 D109 3.13750 0.00013 0.00181 -0.00125 0.00056 3.13807 D110 -0.00151 0.00011 0.00194 -0.00163 0.00031 -0.00120 D111 0.00261 0.00004 0.00287 -0.00460 -0.00173 0.00088 D112 -3.13640 0.00002 0.00299 -0.00499 -0.00199 -3.13839 D113 3.14088 0.00010 0.00093 0.00012 0.00106 -3.14125 D114 0.00074 -0.00007 -0.00076 0.00063 -0.00013 0.00061 D115 -0.00331 0.00013 0.00081 0.00051 0.00131 -0.00199 D116 3.13975 -0.00004 -0.00089 0.00102 0.00013 3.13987 D117 0.00249 -0.00015 -0.00142 0.00033 -0.00109 0.00141 D118 -3.13909 -0.00026 -0.00181 -0.00052 -0.00234 -3.14143 D119 -3.14057 0.00002 0.00030 -0.00018 0.00011 -3.14046 D120 0.00103 -0.00009 -0.00010 -0.00104 -0.00114 -0.00011 D121 3.13659 -0.00052 -0.00293 -0.00173 -0.00466 3.13193 D122 0.00314 -0.00007 -0.00070 -0.00004 -0.00074 0.00240 D123 -0.00501 -0.00042 -0.00254 -0.00090 -0.00344 -0.00844 D124 -3.13846 0.00004 -0.00031 0.00079 0.00048 -3.13797 Item Value Threshold Converged? Maximum Force 0.002006 0.000002 NO RMS Force 0.000467 0.000001 NO Maximum Displacement 0.324778 0.000006 NO RMS Displacement 0.084245 0.000004 NO Predicted change in Energy=-2.238081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993977 7.916018 6.691825 2 9 0 -2.016376 10.789304 2.804490 3 9 0 2.436069 9.437862 0.025678 4 8 0 1.070355 8.425871 4.503826 5 7 0 1.110232 11.210450 5.073568 6 7 0 2.132685 10.963678 5.924222 7 7 0 2.708648 12.567722 4.439326 8 7 0 -0.508920 7.364175 6.498019 9 7 0 3.794377 4.242268 11.962571 10 6 0 3.063159 11.800472 5.504534 11 6 0 1.473794 12.161887 4.197042 12 6 0 -0.114558 10.439079 5.136937 13 6 0 -0.067850 9.194307 4.207251 14 6 0 -1.369670 8.345696 4.392088 15 6 0 -1.392079 7.141517 3.439736 16 6 0 -1.497184 7.871558 5.817320 17 6 0 -2.208654 7.213846 8.048748 18 6 0 -0.888995 6.995625 7.772539 19 6 0 3.004023 4.711906 11.255200 20 6 0 0.113015 6.411427 8.683595 21 6 0 -0.106173 6.367932 10.066370 22 6 0 0.836168 5.807733 10.913736 23 6 0 2.022555 5.288764 10.381373 24 6 0 2.258016 5.334029 9.002641 25 6 0 1.305856 5.892760 8.164596 26 6 0 0.065632 9.651378 2.757473 27 6 0 1.199015 9.320038 2.016740 28 6 0 1.328799 9.770952 0.713367 29 6 0 0.365194 10.551299 0.095965 30 6 0 -0.771991 10.885758 0.822406 31 6 0 -0.900141 10.433627 2.124672 32 1 0 4.028076 11.864865 5.987343 33 1 0 0.815105 12.527524 3.422790 34 1 0 0.898672 8.001164 5.363637 35 1 0 -2.224157 8.987683 4.168909 36 1 0 -2.756974 6.986884 8.950897 37 1 0 -1.010910 6.787597 10.491724 38 1 0 0.660441 5.779236 11.982834 39 1 0 3.177618 4.931661 8.593468 40 1 0 1.481580 5.923855 7.095892 41 1 0 1.974926 8.714652 2.465644 42 1 0 0.501231 10.887363 -0.924778 43 1 0 -1.558097 11.493264 0.390471 44 1 0 -0.953958 11.084109 4.877390 45 1 0 -0.226834 10.121704 6.173400 46 1 0 -0.518325 6.509008 3.609973 47 1 0 -2.293799 6.547181 3.602573 48 1 0 -1.384982 7.476321 2.399941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931820 0.000000 3 F 8.731490 5.419637 0.000000 4 O 4.643930 4.242814 4.789897 0.000000 5 N 5.506048 3.886098 5.511906 2.842547 0.000000 6 N 6.013327 5.194020 6.100244 3.096212 1.352745 7 N 7.696234 5.306723 5.417621 4.454558 2.190749 8 N 2.552959 5.257955 7.407047 2.756468 4.409597 9 N 9.346601 12.668820 13.089256 8.975283 10.159654 10 C 7.292979 5.840752 5.999419 4.044825 2.085134 11 C 6.649235 4.000560 5.074107 3.770238 1.343766 12 C 4.132138 3.029832 5.799405 2.420301 1.448840 13 C 4.045905 2.882449 4.880008 1.404978 2.490625 14 C 2.848120 2.984949 5.894235 2.443898 3.849824 15 C 3.707022 3.754948 5.619939 2.974128 5.048483 16 C 1.734106 4.226103 7.174044 2.936799 4.301160 17 C 1.717853 6.350049 9.533591 4.978692 5.986614 18 C 2.538900 6.351732 8.776926 4.070521 5.389443 19 C 8.189428 11.556543 12.196696 7.944410 9.166793 20 C 3.985517 7.633086 9.461259 4.737610 6.087475 21 C 4.703567 8.713915 10.802915 6.046589 7.060999 22 C 6.077780 9.935438 11.588241 6.927946 7.960655 23 C 6.758759 10.196964 11.163620 6.730058 8.004467 24 C 6.292057 9.297717 9.872133 5.586534 7.161519 25 C 4.975057 7.983991 8.949141 4.457954 6.153905 26 C 5.277481 2.373151 3.623157 2.358195 2.980971 27 C 6.434973 3.621883 2.347022 2.646070 3.595238 28 C 7.607176 4.074313 1.345330 4.030337 4.596877 29 C 7.857105 3.614503 2.352276 4.944081 5.076031 30 C 6.943101 2.342318 3.608716 4.795638 4.660533 31 C 5.619732 1.354489 4.065417 3.684333 3.652539 32 H 8.086960 6.915403 6.630707 4.772381 3.126829 33 H 6.816280 3.379495 4.869693 4.249394 2.132335 34 H 4.113885 4.777077 5.737726 0.974231 3.229306 35 H 2.847138 2.269504 6.251938 3.358812 4.108193 36 H 2.454153 7.265343 10.612941 6.041156 6.915740 37 H 4.432282 8.724574 11.333300 6.547559 7.308713 38 H 6.776089 10.793893 12.629805 7.944071 8.799906 39 H 7.114156 9.736623 9.708901 5.777130 7.489124 40 H 4.915546 7.370511 7.952812 3.626016 5.672370 41 H 6.571789 4.511041 2.586333 2.248517 3.711869 42 H 8.891457 4.500600 2.597695 5.987703 6.037833 43 H 7.386846 2.555986 4.506785 5.765184 5.397347 44 H 4.182183 2.347884 6.143413 3.362086 2.077336 45 H 3.576436 3.872687 6.734477 2.710355 2.045175 46 H 4.195991 4.605855 5.491248 2.645231 5.186315 47 H 3.450716 4.325449 6.597110 3.957179 5.957963 48 H 4.604614 3.396789 4.907667 3.369964 5.226671 6 7 8 9 10 6 N 0.000000 7 N 2.260443 0.000000 8 N 4.501527 6.455065 0.000000 9 N 9.186960 11.273473 7.624041 0.000000 10 C 1.319903 1.359786 5.781652 9.968318 0.000000 11 C 2.202951 1.322220 5.678353 11.331766 2.089554 12 C 2.438262 3.603924 3.385721 10.013467 3.476551 13 C 3.304696 4.375240 2.965054 9.979203 4.275308 14 C 4.633331 5.870299 2.477745 10.040803 5.729135 15 C 5.762425 6.874506 3.191025 10.389595 6.768929 16 C 4.769547 6.453048 1.302864 8.884620 6.027514 17 C 6.117358 8.116142 2.305743 7.757878 7.436543 18 C 5.319048 7.423045 1.380104 6.860855 6.621928 19 C 8.262155 10.404673 6.481209 1.159997 9.128057 20 C 5.693522 7.915244 2.463996 5.386034 6.917484 21 C 6.579572 8.833133 3.726639 4.829940 7.769654 22 C 7.291088 9.545763 4.871378 3.507383 8.374477 23 C 7.216853 9.421351 5.078989 2.595129 8.201753 24 C 6.417579 8.564650 4.248595 3.509064 7.395938 25 C 5.605099 7.771781 2.869835 4.831302 6.713055 26 C 4.002891 4.280096 4.421888 11.309104 4.598926 27 C 4.340704 4.323814 5.179219 11.464694 4.668221 28 C 5.405722 4.858876 6.529317 12.774584 5.484727 29 C 6.104315 5.331278 7.204730 13.870094 6.171877 30 C 5.871264 5.293956 6.684560 13.751035 6.121062 31 C 4.890354 4.789086 5.357309 12.536175 5.385116 32 H 2.099674 2.152035 6.411033 9.688238 1.080887 33 H 3.230912 2.149527 6.153881 12.265782 3.148970 34 H 3.257842 4.998381 1.916741 8.127751 4.374882 35 H 5.095856 6.101013 3.317013 10.930823 6.136073 36 H 6.991739 9.020700 3.348537 7.715134 8.301927 37 H 6.941463 9.158410 4.066216 5.633194 8.160822 38 H 8.108805 10.352932 5.827746 3.490593 9.164972 39 H 6.678472 8.705530 4.888619 3.493782 7.532276 40 H 5.215032 7.259752 2.528648 5.644584 6.290345 41 H 4.128531 4.390890 4.924767 10.653837 4.465578 42 H 7.041042 6.039033 8.278356 14.868957 6.980924 43 H 6.672685 5.979365 7.446630 14.667632 6.899567 44 H 3.261552 3.975888 4.081962 10.934225 4.128403 45 H 2.517606 4.196077 2.790863 9.178911 3.753625 46 H 5.676944 6.914419 3.012011 9.669716 6.664532 47 H 6.670026 7.872200 3.498125 10.595663 7.740253 48 H 6.079161 6.843921 4.192172 11.345870 6.937055 11 12 13 14 15 11 C 0.000000 12 C 2.524744 0.000000 13 C 3.344145 1.554334 0.000000 14 C 4.763051 2.551933 1.564941 0.000000 15 C 5.830168 3.922559 2.560588 1.535422 0.000000 16 C 5.464333 2.994451 2.526852 1.507433 2.489360 17 C 7.271807 4.823486 4.823108 3.918692 4.681348 18 C 6.712467 4.404944 4.268461 3.671674 4.364351 19 C 10.376002 8.941991 8.899546 8.912684 9.290329 20 C 7.419479 5.371458 5.273973 4.935260 5.504217 21 C 8.397335 6.393249 6.505317 6.140477 6.794430 22 C 9.268000 7.464895 7.567237 7.337498 7.912316 23 C 9.262122 7.654875 7.598871 7.531505 7.954794 24 C 8.386205 6.828933 6.580819 6.594502 6.894645 25 C 7.421027 5.643874 5.333654 5.235184 5.582343 26 C 3.218375 2.512924 1.525971 2.537097 2.981578 27 C 3.592399 3.565579 2.533593 3.631771 3.672144 28 C 4.227716 4.700812 3.806622 4.779756 4.663710 29 C 4.543328 5.064993 4.351049 5.131385 5.088755 30 C 4.249733 4.387131 3.848895 4.421738 4.610235 31 C 3.594047 3.113023 2.562373 3.117866 3.579020 32 H 3.133330 4.462900 5.203578 6.638152 7.627477 33 H 1.080291 2.857302 3.536287 4.816686 5.820741 34 H 4.359281 2.649804 1.922234 2.491583 3.112544 35 H 4.873521 2.737524 2.166524 1.091836 2.152296 36 H 8.202389 5.783278 5.882710 4.955171 5.679766 37 H 8.641746 6.542975 6.795308 6.305707 7.071144 38 H 10.100412 8.317516 8.523662 8.266045 8.891185 39 H 8.631787 7.288188 6.924025 7.070011 7.233709 40 H 6.878694 5.174206 4.630425 4.615788 4.807088 41 H 3.890026 3.804655 2.726939 3.877323 3.841917 42 H 5.366874 6.109382 5.433969 6.182993 6.055161 43 H 4.912169 5.071888 4.698281 5.094666 5.316322 44 H 2.741981 1.089963 2.192174 2.811982 4.219341 45 H 3.310661 1.089765 2.179698 2.762852 4.208590 46 H 6.022312 4.235577 2.787562 2.170233 1.092014 47 H 6.787715 4.717015 3.511091 2.170714 1.092176 48 H 5.775526 4.228837 2.820050 2.173636 1.092391 16 17 18 19 20 16 C 0.000000 17 C 2.432703 0.000000 18 C 2.227113 1.365800 0.000000 19 C 7.734003 6.611583 5.700868 0.000000 20 C 3.597257 2.537135 1.474902 4.226044 0.000000 21 C 4.717015 3.034270 2.503692 3.718744 1.400715 22 C 5.973053 4.410924 3.775500 2.452963 2.420935 23 C 6.315851 5.200981 4.265738 1.435137 2.790907 24 C 5.539572 4.939106 3.765334 2.453076 2.421489 25 C 4.157208 3.756390 2.487447 3.718874 1.400444 26 C 3.869472 6.253921 5.754582 10.258844 6.754143 27 C 4.879754 7.241090 6.549191 10.480558 7.354344 28 C 6.135487 8.535817 7.902718 11.812305 8.734361 29 C 6.586605 9.000558 8.552520 12.868195 9.536746 30 C 5.878815 8.232069 7.965624 12.697162 9.088519 31 C 4.533906 6.868324 6.611988 11.460677 7.760416 32 H 6.819377 8.048489 7.146609 8.942250 7.234464 33 H 5.723502 7.666667 7.240592 11.279268 8.097879 34 H 2.441875 4.181527 3.163806 7.068397 3.763860 35 H 2.119312 4.266133 4.328637 9.789365 5.699286 36 H 3.491278 1.079833 2.208607 6.608663 2.939292 37 H 4.823016 2.753980 2.729854 4.583784 2.161953 38 H 6.859061 5.076104 4.648326 2.676009 3.403574 39 H 6.180920 5.875118 4.633705 2.676424 3.404353 40 H 3.781710 4.023659 2.688153 4.592004 2.152091 41 H 4.898988 7.136232 6.270584 9.712740 6.887269 42 H 7.651446 10.067889 9.629210 13.883519 10.606863 43 H 6.524657 8.796923 8.670143 13.595664 9.868819 44 H 3.391025 5.158558 5.010171 9.846169 6.120424 45 H 2.608397 3.987503 3.573244 8.095001 4.492520 46 H 2.772560 4.801743 4.207273 8.607323 5.113683 47 H 2.700680 4.496683 4.423029 9.486720 5.623875 48 H 3.441988 5.714574 5.416814 10.262601 6.546931 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407346 1.400091 0.000000 24 C 2.791034 2.428648 1.399425 0.000000 25 C 2.415856 2.790270 2.406775 1.386041 0.000000 26 C 8.014394 9.049417 8.999211 7.902416 6.700921 27 C 8.672659 9.572068 9.321828 8.112495 7.039446 28 C 10.055762 10.954328 10.679028 9.447846 8.400102 29 C 10.822741 11.821480 11.671792 10.494359 9.364275 30 C 10.310429 11.410848 11.424083 10.340159 9.118949 31 C 8.957167 10.082723 10.157996 9.126134 7.871885 32 H 7.996672 8.434837 8.159333 7.407898 6.914981 33 H 9.106399 10.063315 10.113331 9.217544 8.169802 34 H 5.078668 5.968136 5.813596 4.712089 3.529382 35 H 6.791834 8.060420 8.385182 7.536846 6.164824 36 H 2.941790 4.260728 5.270083 5.280600 4.280416 37 H 1.084248 2.133055 3.385349 3.875062 3.403477 38 H 2.146414 1.083819 2.158842 3.410573 3.874066 39 H 3.874997 3.410797 2.158309 1.083969 2.147356 40 H 3.397338 3.873754 3.389746 2.141598 1.083501 41 H 8.222476 9.006509 8.625412 7.364855 6.394434 42 H 11.899561 12.886630 12.707785 11.509973 10.402414 43 H 11.045367 12.198232 12.293698 11.254704 10.000245 44 H 7.063044 8.214753 8.528745 7.771609 6.546953 45 H 5.409306 6.497007 6.791473 6.091053 4.919143 46 H 6.471077 7.461327 7.334639 6.178149 4.944896 47 H 6.826310 7.987276 8.134288 7.165996 5.847891 48 H 7.850988 8.955579 8.949859 7.839420 6.555877 26 27 28 29 30 26 C 0.000000 27 C 1.393926 0.000000 28 C 2.405880 1.385260 0.000000 29 C 2.825459 2.429122 1.385157 0.000000 30 C 2.443316 2.786176 2.380756 1.390241 0.000000 31 C 1.394657 2.378693 2.720127 2.393861 1.384464 32 H 5.570687 5.499584 6.283740 7.060488 7.118699 33 H 3.045747 3.523114 3.899172 3.895594 3.460675 34 H 3.195192 3.609897 4.994213 5.876747 5.633363 35 H 2.770519 4.057142 5.017746 5.073313 4.112245 36 H 7.309249 8.317210 9.607365 10.043048 9.231129 37 H 8.317380 9.117148 10.487654 11.141405 10.504652 38 H 10.022702 10.590107 11.974196 12.812393 12.356520 39 H 8.125209 8.150220 9.430422 10.568709 10.556519 40 H 5.892471 6.116510 7.453866 8.465136 8.309975 41 H 2.146631 1.081686 2.145629 3.402923 3.867749 42 H 3.908501 3.405281 2.148200 1.083218 2.161886 43 H 3.410533 3.869021 3.377097 2.161731 1.083325 44 H 2.754329 3.991310 4.926910 4.988594 4.063908 45 H 3.460534 4.466938 5.688143 6.121296 5.432689 46 H 3.307907 3.659172 4.737348 5.428533 5.195268 47 H 3.989629 4.733218 5.644769 5.949748 5.372939 48 H 2.638746 3.197370 3.933760 4.222192 3.806394 31 32 33 34 35 31 C 0.000000 32 H 6.423083 0.000000 33 H 3.001930 4.164041 0.000000 34 H 4.432099 5.011025 4.925628 0.000000 35 H 2.832433 7.118659 4.724858 3.486067 0.000000 36 H 7.869257 8.866468 8.603395 5.221201 5.210998 37 H 9.127615 8.453371 9.287137 5.605044 6.803700 38 H 11.012816 9.182688 10.901269 6.986235 8.925943 39 H 9.420460 7.455500 9.487598 5.004723 8.075099 40 H 7.122055 6.558134 7.585797 2.766894 5.629100 41 H 3.367067 5.151857 4.098696 3.172657 4.539598 42 H 3.386571 7.821226 4.657252 6.930532 6.081297 43 H 2.136162 7.916337 3.987072 6.554606 4.582375 44 H 2.829042 5.163549 2.707192 3.629494 2.551540 45 H 4.116167 4.601901 3.799929 2.533608 3.048489 46 H 4.213613 7.416661 6.167302 2.703655 3.060409 47 H 4.385309 8.598313 6.742559 3.925211 2.506319 48 H 3.009402 7.837727 5.603682 3.778099 2.473394 36 37 38 39 40 36 H 0.000000 37 H 2.337221 0.000000 38 H 4.725439 2.456341 0.000000 39 H 6.290555 4.958996 4.306085 0.000000 40 H 4.747253 4.300027 4.957558 2.470572 0.000000 41 H 8.211855 8.777626 10.045966 7.301213 5.428732 42 H 11.106691 12.224204 13.882534 11.542549 9.483072 43 H 9.748110 11.156972 13.113157 11.522621 9.231501 44 H 6.052403 7.069937 9.013063 8.290463 6.122240 45 H 4.893178 5.511712 7.307107 6.662100 4.625106 46 H 5.810799 6.904980 8.486864 6.401816 4.061239 47 H 5.386319 7.011704 8.918858 7.579930 5.181244 48 H 6.710956 8.129651 9.944631 8.102616 5.716580 41 42 43 44 45 41 H 0.000000 42 H 4.288055 0.000000 43 H 4.950684 2.517504 0.000000 44 H 4.473165 5.985101 4.545859 0.000000 45 H 4.535967 7.176381 6.090624 1.770473 0.000000 46 H 3.520036 6.385409 6.024045 4.767355 4.439335 47 H 4.920624 6.866315 5.943281 4.899393 4.864021 48 H 3.581446 5.123160 4.494860 4.397689 4.751668 46 47 48 46 H 0.000000 47 H 1.775899 0.000000 48 H 1.775096 1.770755 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304715 0.0727920 0.0654224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8899991991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.8475955841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.031900 -0.002402 0.000765 Rot= 1.000000 -0.000126 -0.000513 0.000838 Ang= -0.11 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 7.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1438 983. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2804 2685. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99252160 A.U. after 11 cycles NFock= 11 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 -0.000288740 0.000674195 -0.000184740 2 9 -0.000548291 0.000314703 0.000240469 3 9 -0.001116552 0.000328657 0.000521074 4 8 -0.001702328 0.000698802 -0.000086166 5 7 -0.000276681 -0.001200928 0.000998344 6 7 -0.000262225 -0.000830705 0.000505359 7 7 -0.001085110 -0.000184664 -0.000450405 8 7 -0.000462517 0.000736608 0.000673549 9 7 -0.000478998 0.000438173 -0.000521567 10 6 -0.001407192 0.000200996 -0.000847819 11 6 0.001768927 0.001166224 0.000206793 12 6 0.001258524 -0.000110348 -0.000165655 13 6 0.000792311 -0.000230946 0.000082304 14 6 0.000535503 0.000099261 0.000236244 15 6 -0.000087738 -0.000263126 0.000210992 16 6 0.000162381 -0.000502002 -0.000499318 17 6 0.000033594 -0.000156298 -0.000157209 18 6 0.000417359 -0.000086158 -0.000057772 19 6 0.000723505 -0.000783588 0.000929727 20 6 0.000287957 -0.000012048 0.000052692 21 6 0.000430986 -0.000325318 -0.000674549 22 6 0.000264782 -0.000023435 -0.000868594 23 6 0.000170423 0.000065900 0.000099267 24 6 -0.000881279 0.000320821 0.000551476 25 6 -0.000522199 0.000172131 0.000205655 26 6 0.000138128 0.000088935 -0.000456441 27 6 -0.000154653 -0.000013181 0.000230050 28 6 0.001111156 -0.000224738 -0.000670393 29 6 0.000069284 -0.000134686 -0.000016057 30 6 0.000045005 -0.000104975 0.000178182 31 6 0.000540209 0.000415425 -0.000199120 32 1 -0.000166168 -0.000028238 -0.000092454 33 1 0.000108122 -0.000048220 -0.000329172 34 1 0.000924402 -0.000613044 -0.000392110 35 1 -0.000164924 0.000256694 -0.000062090 36 1 0.000081825 -0.000077457 -0.000080978 37 1 -0.000143001 0.000201635 -0.000094866 38 1 0.000303297 -0.000121002 0.000063336 39 1 0.000057351 -0.000017316 0.000268602 40 1 -0.000224451 0.000206708 -0.000112475 41 1 -0.000009567 0.000147480 0.000157302 42 1 0.000142918 -0.000071346 0.000056082 43 1 -0.000133097 0.000011377 0.000081463 44 1 -0.000231979 0.000235134 -0.000417648 45 1 -0.000040628 -0.000266998 0.000642363 46 1 0.000135294 0.000145475 0.000000613 47 1 -0.000106438 -0.000282214 0.000050696 48 1 -0.000008486 -0.000212354 0.000194964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768927 RMS 0.000490702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002052613 RMS 0.000388052 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= -7.63D-05 DEPred=-2.24D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.04D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00255 0.00298 0.00423 0.00602 0.00791 Eigenvalues --- 0.01092 0.01104 0.01242 0.01500 0.01568 Eigenvalues --- 0.01643 0.01693 0.01745 0.01782 0.01797 Eigenvalues --- 0.02034 0.02107 0.02113 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02205 0.02211 0.02217 Eigenvalues --- 0.02220 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02373 0.02467 Eigenvalues --- 0.02529 0.02535 0.02571 0.04182 0.04530 Eigenvalues --- 0.04917 0.05378 0.05450 0.05577 0.05619 Eigenvalues --- 0.05878 0.06524 0.07302 0.09492 0.12560 Eigenvalues --- 0.15528 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16045 0.16327 0.16744 Eigenvalues --- 0.17612 0.18751 0.20213 0.21978 0.22184 Eigenvalues --- 0.22387 0.22728 0.23266 0.23519 0.23716 Eigenvalues --- 0.23742 0.24423 0.24632 0.24877 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25193 Eigenvalues --- 0.26305 0.27212 0.28452 0.28892 0.28977 Eigenvalues --- 0.30664 0.31130 0.33026 0.34085 0.34501 Eigenvalues --- 0.34541 0.34627 0.34791 0.34823 0.35136 Eigenvalues --- 0.35377 0.35443 0.35505 0.35518 0.35563 Eigenvalues --- 0.35570 0.35613 0.35810 0.35940 0.36024 Eigenvalues --- 0.36096 0.39502 0.40283 0.41980 0.42603 Eigenvalues --- 0.43142 0.43248 0.44505 0.45836 0.46576 Eigenvalues --- 0.46770 0.46816 0.46981 0.47161 0.47610 Eigenvalues --- 0.47946 0.48170 0.48398 0.49839 0.51903 Eigenvalues --- 0.52102 0.53665 0.54027 0.56320 0.59781 Eigenvalues --- 0.63213 0.64332 1.28426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.99802718D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37348 0.26217 0.26052 0.10382 Iteration 1 RMS(Cart)= 0.04723790 RMS(Int)= 0.00028961 Iteration 2 RMS(Cart)= 0.00070998 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27699 0.00001 0.00190 -0.00196 -0.00007 3.27692 R2 3.24627 0.00029 0.00065 -0.00017 0.00048 3.24676 R3 2.55961 0.00065 0.00120 -0.00067 0.00053 2.56014 R4 2.54231 -0.00127 -0.00305 0.00205 -0.00101 2.54130 R5 2.65502 -0.00078 -0.00270 0.00191 -0.00079 2.65424 R6 1.84103 -0.00024 -0.00216 0.00187 -0.00029 1.84074 R7 2.55632 -0.00088 -0.00010 -0.00071 -0.00081 2.55551 R8 2.53935 0.00096 0.00180 -0.00085 0.00095 2.54030 R9 2.73791 -0.00161 -0.00300 0.00127 -0.00172 2.73619 R10 2.49426 -0.00003 -0.00024 0.00019 -0.00005 2.49421 R11 2.56962 -0.00020 -0.00015 -0.00005 -0.00020 2.56942 R12 2.49863 -0.00201 -0.00209 0.00045 -0.00164 2.49699 R13 2.46206 -0.00035 -0.00107 0.00082 -0.00025 2.46181 R14 2.60802 -0.00055 -0.00043 -0.00004 -0.00047 2.60755 R15 2.19208 -0.00082 -0.00041 0.00013 -0.00028 2.19180 R16 2.04258 -0.00019 -0.00012 -0.00017 -0.00030 2.04228 R17 2.04145 0.00015 0.00030 -0.00013 0.00017 2.04162 R18 2.93727 -0.00081 -0.00033 -0.00065 -0.00098 2.93629 R19 2.05973 0.00042 0.00052 0.00014 0.00066 2.06039 R20 2.05936 0.00069 0.00067 -0.00008 0.00059 2.05995 R21 2.95731 -0.00043 -0.00114 0.00086 -0.00028 2.95703 R22 2.88367 0.00012 0.00092 -0.00111 -0.00018 2.88348 R23 2.90153 0.00020 -0.00013 0.00035 0.00022 2.90175 R24 2.84864 -0.00060 -0.00121 0.00044 -0.00077 2.84786 R25 2.06327 0.00029 0.00057 -0.00037 0.00020 2.06347 R26 2.06361 0.00003 -0.00015 0.00011 -0.00005 2.06356 R27 2.06391 0.00025 0.00021 0.00011 0.00032 2.06423 R28 2.06432 -0.00025 0.00001 -0.00023 -0.00022 2.06410 R29 2.58099 0.00005 0.00013 -0.00007 0.00007 2.58106 R30 2.04059 -0.00009 -0.00006 -0.00007 -0.00013 2.04046 R31 2.78716 -0.00012 -0.00026 0.00021 -0.00005 2.78711 R32 2.71202 0.00055 0.00048 0.00013 0.00061 2.71262 R33 2.64697 -0.00072 -0.00066 -0.00004 -0.00070 2.64627 R34 2.64646 -0.00094 -0.00067 -0.00022 -0.00089 2.64556 R35 2.61838 0.00018 -0.00020 0.00039 0.00019 2.61857 R36 2.04893 0.00016 0.00033 -0.00014 0.00020 2.04913 R37 2.64579 -0.00073 -0.00038 -0.00035 -0.00073 2.64506 R38 2.04812 0.00002 0.00018 -0.00016 0.00002 2.04814 R39 2.64453 -0.00052 -0.00041 -0.00010 -0.00051 2.64402 R40 2.61924 0.00029 -0.00014 0.00042 0.00028 2.61952 R41 2.04841 -0.00005 0.00014 -0.00021 -0.00007 2.04834 R42 2.04752 0.00008 0.00010 -0.00003 0.00006 2.04758 R43 2.63414 -0.00031 -0.00009 -0.00023 -0.00032 2.63382 R44 2.63552 0.00019 -0.00003 0.00024 0.00021 2.63573 R45 2.61776 0.00001 0.00042 -0.00046 -0.00004 2.61772 R46 2.04409 -0.00002 -0.00009 0.00012 0.00002 2.04411 R47 2.61757 -0.00018 0.00028 -0.00045 -0.00016 2.61741 R48 2.62717 0.00019 -0.00010 0.00028 0.00018 2.62735 R49 2.04699 -0.00006 0.00003 -0.00010 -0.00007 2.04691 R50 2.61626 -0.00020 -0.00023 0.00007 -0.00016 2.61609 R51 2.04719 0.00007 0.00011 -0.00003 0.00008 2.04727 A1 1.56407 -0.00034 -0.00083 0.00025 -0.00059 1.56348 A2 1.85664 0.00205 0.00418 -0.00015 0.00403 1.86067 A3 1.91224 0.00046 -0.00079 0.00195 0.00117 1.91341 A4 2.11102 -0.00017 -0.00186 0.00103 -0.00082 2.11020 A5 2.25778 -0.00030 0.00236 -0.00272 -0.00035 2.25743 A6 1.78977 -0.00123 0.00052 -0.00312 -0.00260 1.78717 A7 1.78630 -0.00046 0.00098 -0.00260 -0.00163 1.78468 A8 1.95799 0.00027 -0.00023 0.00060 0.00036 1.95835 A9 2.00757 0.00112 -0.00058 0.00337 0.00278 2.01035 A10 2.12358 -0.00057 0.00049 -0.00191 -0.00142 2.12216 A11 2.15201 -0.00056 0.00010 -0.00145 -0.00135 2.15065 A12 1.92887 0.00010 -0.00013 0.00041 0.00027 1.92914 A13 2.14382 0.00010 -0.00043 0.00086 0.00043 2.14426 A14 2.21041 -0.00020 0.00059 -0.00128 -0.00068 2.20973 A15 1.95499 0.00003 -0.00110 0.00134 0.00024 1.95522 A16 1.90238 0.00001 0.00262 -0.00307 -0.00044 1.90193 A17 1.85850 0.00001 -0.00071 0.00066 -0.00006 1.85844 A18 1.93333 -0.00020 -0.00215 0.00092 -0.00123 1.93210 A19 1.91637 0.00004 0.00099 -0.00049 0.00050 1.91687 A20 1.89598 0.00013 0.00047 0.00060 0.00107 1.89705 A21 1.91357 0.00064 0.00160 -0.00083 0.00078 1.91434 A22 1.93093 0.00003 -0.00290 0.00302 0.00012 1.93105 A23 1.86869 -0.00059 0.00032 -0.00167 -0.00136 1.86734 A24 1.91625 -0.00101 -0.00064 -0.00015 -0.00079 1.91546 A25 1.90818 -0.00009 -0.00041 -0.00062 -0.00102 1.90715 A26 1.92560 0.00104 0.00208 0.00018 0.00226 1.92785 A27 1.94353 0.00050 -0.00086 0.00171 0.00086 1.94439 A28 1.93114 -0.00059 -0.00416 0.00304 -0.00112 1.93003 A29 1.88393 0.00004 0.00167 -0.00132 0.00035 1.88428 A30 1.91614 0.00008 0.00061 -0.00140 -0.00077 1.91536 A31 1.89962 0.00011 0.00228 -0.00077 0.00151 1.90114 A32 1.88809 -0.00014 0.00059 -0.00141 -0.00082 1.88728 A33 1.92398 -0.00029 -0.00174 0.00102 -0.00071 1.92327 A34 1.92448 0.00019 0.00124 -0.00050 0.00074 1.92521 A35 1.92829 0.00022 0.00004 0.00022 0.00026 1.92855 A36 1.89881 0.00002 0.00061 -0.00060 0.00000 1.89882 A37 1.89728 -0.00004 -0.00073 0.00021 -0.00051 1.89676 A38 1.89027 -0.00010 0.00060 -0.00038 0.00022 1.89049 A39 1.98366 0.00014 0.00055 -0.00025 0.00031 1.98397 A40 2.14331 -0.00037 -0.00148 0.00128 -0.00017 2.14314 A41 2.15592 0.00024 0.00108 -0.00113 -0.00001 2.15590 A42 1.92546 0.00016 0.00002 0.00048 0.00050 1.92596 A43 2.11028 -0.00002 0.00117 -0.00117 0.00001 2.11029 A44 2.24721 -0.00014 -0.00120 0.00074 -0.00047 2.24674 A45 1.99345 -0.00023 0.00052 -0.00110 -0.00058 1.99288 A46 2.08188 -0.00010 -0.00044 0.00050 0.00006 2.08195 A47 2.20780 0.00033 -0.00009 0.00059 0.00050 2.20830 A48 2.11272 0.00028 0.00066 -0.00021 0.00045 2.11317 A49 2.09029 -0.00002 -0.00024 0.00037 0.00012 2.09041 A50 2.08018 -0.00026 -0.00042 -0.00016 -0.00057 2.07960 A51 2.10581 0.00019 0.00025 0.00012 0.00037 2.10618 A52 2.10115 -0.00028 -0.00092 0.00021 -0.00072 2.10043 A53 2.07610 0.00009 0.00066 -0.00032 0.00033 2.07644 A54 2.08705 0.00032 0.00079 -0.00018 0.00061 2.08766 A55 2.09857 0.00018 0.00094 -0.00029 0.00065 2.09922 A56 2.09753 -0.00050 -0.00173 0.00047 -0.00126 2.09627 A57 2.09090 0.00026 0.00052 -0.00006 0.00046 2.09136 A58 2.09187 0.00047 0.00113 -0.00025 0.00088 2.09275 A59 2.10041 -0.00073 -0.00165 0.00031 -0.00134 2.09907 A60 2.08650 0.00050 0.00129 -0.00030 0.00099 2.08749 A61 2.09744 -0.00053 -0.00174 0.00048 -0.00127 2.09617 A62 2.09925 0.00002 0.00045 -0.00017 0.00027 2.09952 A63 2.10639 -0.00003 -0.00028 0.00022 -0.00006 2.10633 A64 2.08638 -0.00030 -0.00128 0.00050 -0.00078 2.08561 A65 2.09039 0.00033 0.00156 -0.00072 0.00084 2.09123 A66 2.09994 -0.00051 -0.00025 -0.00111 -0.00135 2.09858 A67 2.13946 0.00033 -0.00002 0.00086 0.00084 2.14030 A68 2.04346 0.00018 0.00019 0.00017 0.00036 2.04381 A69 2.09300 0.00002 0.00041 -0.00038 0.00003 2.09303 A70 2.08948 -0.00014 -0.00102 0.00059 -0.00043 2.08905 A71 2.10069 0.00013 0.00059 -0.00020 0.00040 2.10109 A72 2.06857 0.00021 0.00122 -0.00082 0.00039 2.06896 A73 2.07625 -0.00013 -0.00011 -0.00007 -0.00018 2.07607 A74 2.13836 -0.00008 -0.00111 0.00089 -0.00021 2.13815 A75 2.06197 0.00007 0.00081 -0.00065 0.00017 2.06214 A76 2.10300 -0.00020 -0.00170 0.00116 -0.00054 2.10246 A77 2.11821 0.00013 0.00088 -0.00051 0.00037 2.11858 A78 2.08134 0.00003 -0.00013 0.00024 0.00011 2.08145 A79 2.11780 0.00012 0.00094 -0.00060 0.00034 2.11814 A80 2.08404 -0.00016 -0.00081 0.00036 -0.00045 2.08360 A81 2.08315 0.00029 0.00056 0.00016 0.00072 2.08387 A82 2.05175 -0.00008 -0.00037 0.00006 -0.00030 2.05145 A83 2.14822 -0.00021 -0.00018 -0.00025 -0.00043 2.14779 A84 3.13996 0.00009 -0.00016 0.00433 0.00417 3.14413 A85 3.14609 -0.00023 -0.00214 -0.00253 -0.00467 3.14141 D1 0.00586 -0.00030 -0.00377 -0.00187 -0.00564 0.00023 D2 3.12210 0.00004 0.00648 -0.00626 0.00023 3.12233 D3 0.00425 0.00025 0.00222 0.00237 0.00459 0.00884 D4 -3.11624 0.00013 0.00292 -0.00016 0.00276 -3.11349 D5 1.25711 -0.00007 -0.02640 0.02407 -0.00233 1.25478 D6 -0.85885 0.00075 -0.02479 0.02286 -0.00194 -0.86078 D7 -2.95779 -0.00017 -0.02584 0.02193 -0.00391 -2.96170 D8 0.00498 0.00006 0.00083 0.00033 0.00116 0.00614 D9 3.08254 0.00004 -0.00306 0.00415 0.00107 3.08362 D10 -0.00676 -0.00004 -0.00057 -0.00034 -0.00091 -0.00767 D11 -3.13597 -0.00018 -0.00417 0.00139 -0.00277 -3.13874 D12 -3.07731 -0.00002 0.00399 -0.00478 -0.00080 -3.07812 D13 0.07666 -0.00016 0.00039 -0.00305 -0.00267 0.07399 D14 -1.58909 -0.00013 -0.01005 0.00806 -0.00200 -1.59109 D15 2.54839 0.00010 -0.00842 0.00814 -0.00028 2.54811 D16 0.50607 -0.00006 -0.00993 0.00864 -0.00128 0.50478 D17 1.47444 -0.00013 -0.01499 0.01295 -0.00204 1.47239 D18 -0.67126 0.00010 -0.01336 0.01303 -0.00033 -0.67159 D19 -2.71359 -0.00006 -0.01486 0.01354 -0.00133 -2.71492 D20 -0.00177 -0.00008 -0.00085 -0.00024 -0.00109 -0.00286 D21 3.13184 0.00000 -0.00038 0.00047 0.00009 3.13194 D22 -0.00209 0.00006 0.00052 0.00005 0.00058 -0.00152 D23 -3.13556 -0.00003 0.00004 -0.00067 -0.00063 -3.13619 D24 0.00522 -0.00001 0.00005 0.00016 0.00021 0.00543 D25 3.13385 0.00013 0.00381 -0.00163 0.00217 3.13602 D26 -0.01428 0.00027 0.00421 0.00082 0.00503 -0.00925 D27 -3.13031 -0.00007 -0.00610 0.00520 -0.00089 -3.13119 D28 0.01791 -0.00008 -0.00247 0.00107 -0.00139 0.01651 D29 -3.13359 -0.00010 -0.00291 0.00057 -0.00234 -3.13594 D30 0.94650 -0.00004 0.00009 -0.00633 -0.00624 0.94026 D31 3.07128 -0.00024 -0.00289 -0.00321 -0.00610 3.06518 D32 -1.09716 0.00035 -0.00099 -0.00348 -0.00446 -1.10162 D33 3.07458 -0.00016 0.00116 -0.00868 -0.00752 3.06706 D34 -1.08382 -0.00036 -0.00182 -0.00556 -0.00738 -1.09120 D35 1.03093 0.00024 0.00009 -0.00582 -0.00574 1.02519 D36 -1.11453 -0.00010 0.00102 -0.00767 -0.00665 -1.12118 D37 1.01025 -0.00030 -0.00196 -0.00455 -0.00651 1.00374 D38 3.12499 0.00029 -0.00005 -0.00481 -0.00486 3.12013 D39 -1.07516 0.00073 0.03298 0.00543 0.03841 -1.03675 D40 1.06104 0.00077 0.03029 0.00696 0.03723 1.09827 D41 3.12391 0.00028 0.02963 0.00619 0.03582 -3.12345 D42 3.09365 0.00057 0.03327 0.00460 0.03788 3.13153 D43 -1.05333 0.00061 0.03057 0.00613 0.03670 -1.01663 D44 1.00954 0.00012 0.02992 0.00537 0.03529 1.04483 D45 0.98942 0.00067 0.03286 0.00535 0.03822 1.02764 D46 3.12562 0.00071 0.03017 0.00688 0.03705 -3.12052 D47 -1.09469 0.00022 0.02951 0.00611 0.03563 -1.05906 D48 -0.03561 0.00002 -0.00299 0.02228 0.01929 -0.01633 D49 3.13439 0.00019 -0.00034 0.02576 0.02542 -3.12337 D50 2.03617 0.00040 -0.00112 0.02001 0.01889 2.05505 D51 -1.07701 0.00057 0.00153 0.02349 0.02502 -1.05199 D52 -2.13795 -0.00025 -0.00086 0.01954 0.01867 -2.11928 D53 1.03205 -0.00009 0.00179 0.02302 0.02481 1.05686 D54 1.01769 -0.00034 -0.00773 0.00098 -0.00675 1.01094 D55 3.11453 -0.00038 -0.00730 0.00057 -0.00673 3.10780 D56 -1.07968 -0.00024 -0.00573 -0.00009 -0.00582 -1.08550 D57 -1.12713 0.00002 -0.00230 -0.00307 -0.00538 -1.13251 D58 0.96971 -0.00002 -0.00188 -0.00348 -0.00536 0.96435 D59 3.05868 0.00011 -0.00031 -0.00414 -0.00445 3.05423 D60 3.09245 0.00008 -0.00474 -0.00010 -0.00484 3.08761 D61 -1.09390 0.00004 -0.00431 -0.00051 -0.00482 -1.09872 D62 0.99507 0.00017 -0.00274 -0.00116 -0.00390 0.99117 D63 2.38629 -0.00028 -0.00283 -0.00033 -0.00316 2.38313 D64 -0.78316 0.00010 0.00843 -0.00513 0.00330 -0.77987 D65 -1.74478 0.00001 -0.00628 0.00293 -0.00335 -1.74813 D66 1.36896 0.00039 0.00497 -0.00187 0.00310 1.37206 D67 0.32596 0.00010 -0.00282 0.00037 -0.00245 0.32351 D68 -2.84350 0.00048 0.00843 -0.00443 0.00401 -2.83949 D69 -0.01316 -0.00015 -0.00040 -0.00245 -0.00285 -0.01601 D70 3.13918 -0.00012 0.00009 -0.00190 -0.00181 3.13737 D71 3.10522 -0.00002 -0.00113 0.00031 -0.00082 3.10440 D72 -0.02562 0.00001 -0.00064 0.00085 0.00021 -0.02541 D73 2.82788 0.00003 -0.00184 0.00290 0.00106 2.82894 D74 -0.31137 0.00003 -0.00249 0.00327 0.00078 -0.31060 D75 -0.32495 0.00000 -0.00234 0.00231 -0.00003 -0.32498 D76 2.81898 0.00000 -0.00300 0.00269 -0.00031 2.81867 D77 3.13272 -0.00002 -0.00162 0.00119 -0.00042 3.13229 D78 -0.02614 -0.00006 -0.00289 0.00153 -0.00136 -0.02750 D79 -0.01120 -0.00001 -0.00097 0.00082 -0.00015 -0.01135 D80 3.11313 -0.00006 -0.00224 0.00116 -0.00108 3.11204 D81 -3.13659 0.00003 0.00165 -0.00104 0.00061 -3.13599 D82 -0.00180 0.00005 0.00228 -0.00126 0.00102 -0.00078 D83 0.00729 0.00002 0.00101 -0.00068 0.00033 0.00763 D84 -3.14109 0.00005 0.00164 -0.00090 0.00075 -3.14035 D85 0.00761 -0.00001 0.00004 -0.00030 -0.00026 0.00734 D86 3.13966 -0.00002 -0.00020 -0.00020 -0.00040 3.13926 D87 -3.11696 0.00004 0.00131 -0.00064 0.00067 -3.11629 D88 0.01509 0.00003 0.00107 -0.00054 0.00053 0.01562 D89 3.13759 0.00003 0.00114 -0.00062 0.00052 3.13811 D90 -0.00004 0.00003 0.00088 -0.00038 0.00050 0.00046 D91 0.00553 0.00003 0.00137 -0.00071 0.00065 0.00618 D92 -3.13210 0.00003 0.00110 -0.00048 0.00063 -3.13147 D93 -3.14143 -0.00002 -0.00111 0.00077 -0.00034 3.14142 D94 0.00368 -0.00004 -0.00145 0.00073 -0.00072 0.00296 D95 -0.00381 -0.00002 -0.00085 0.00053 -0.00032 -0.00412 D96 3.14130 -0.00004 -0.00119 0.00049 -0.00069 3.14061 D97 0.00012 -0.00001 -0.00011 0.00000 -0.00010 0.00002 D98 -3.13466 -0.00003 -0.00074 0.00022 -0.00051 -3.13517 D99 3.13819 0.00001 0.00023 0.00004 0.00027 3.13847 D100 0.00341 -0.00001 -0.00040 0.00026 -0.00014 0.00328 D101 -3.10993 0.00002 0.00137 0.00042 0.00179 -3.10814 D102 0.02729 0.00000 -0.00104 0.00272 0.00168 0.02897 D103 0.00477 -0.00014 -0.00114 -0.00286 -0.00400 0.00077 D104 -3.14120 -0.00016 -0.00355 -0.00056 -0.00412 3.13787 D105 -0.02075 -0.00003 -0.00308 0.00285 -0.00023 -0.02099 D106 3.10857 -0.00002 -0.00193 0.00006 -0.00187 3.10670 D107 -3.13480 0.00014 -0.00050 0.00625 0.00575 -3.12905 D108 -0.00547 0.00015 0.00065 0.00346 0.00411 -0.00136 D109 3.13807 0.00006 0.00083 0.00085 0.00168 3.13975 D110 -0.00120 0.00004 0.00102 0.00030 0.00132 0.00012 D111 0.00088 0.00008 0.00327 -0.00147 0.00180 0.00267 D112 -3.13839 0.00006 0.00346 -0.00202 0.00143 -3.13696 D113 -3.14125 0.00003 -0.00014 0.00130 0.00116 -3.14009 D114 0.00061 -0.00003 -0.00048 -0.00016 -0.00065 -0.00003 D115 -0.00199 0.00006 -0.00032 0.00185 0.00153 -0.00047 D116 3.13987 0.00000 -0.00067 0.00039 -0.00028 3.13959 D117 0.00141 -0.00005 -0.00019 -0.00131 -0.00150 -0.00009 D118 -3.14143 -0.00005 0.00037 -0.00247 -0.00210 3.13965 D119 -3.14046 0.00001 0.00016 0.00017 0.00032 -3.14014 D120 -0.00011 0.00001 0.00072 -0.00100 -0.00028 -0.00039 D121 3.13193 -0.00004 0.00116 -0.00412 -0.00297 3.12897 D122 0.00240 -0.00006 0.00002 -0.00138 -0.00137 0.00103 D123 -0.00844 -0.00004 0.00060 -0.00298 -0.00237 -0.01082 D124 -3.13797 -0.00006 -0.00053 -0.00024 -0.00077 -3.13875 Item Value Threshold Converged? Maximum Force 0.002053 0.000002 NO RMS Force 0.000388 0.000001 NO Maximum Displacement 0.193724 0.000006 NO RMS Displacement 0.047351 0.000004 NO Predicted change in Energy=-1.301192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994901 7.898994 6.661751 2 9 0 -1.998410 10.841541 2.857400 3 9 0 2.377922 9.468902 -0.029905 4 8 0 1.080980 8.392418 4.448264 5 7 0 1.127231 11.158753 5.086412 6 7 0 2.153764 10.891549 5.925217 7 7 0 2.722827 12.527130 4.469476 8 7 0 -0.505875 7.357982 6.487833 9 7 0 3.788055 4.312807 12.003078 10 6 0 3.081272 11.736856 5.516238 11 6 0 1.486800 12.127868 4.227001 12 6 0 -0.097948 10.389089 5.141642 13 6 0 -0.061331 9.165846 4.184208 14 6 0 -1.359895 8.312138 4.367212 15 6 0 -1.369829 7.098412 3.426650 16 6 0 -1.493469 7.850408 5.795528 17 6 0 -2.213968 7.211016 8.028765 18 6 0 -0.891047 6.999070 7.763304 19 6 0 2.994863 4.768864 11.290258 20 6 0 0.109077 6.429482 8.685572 21 6 0 -0.117873 6.396142 10.067003 22 6 0 0.822758 5.849081 10.924948 23 6 0 2.015426 5.332742 10.405224 24 6 0 2.258302 5.368465 9.027775 25 6 0 1.308082 5.914222 8.178804 26 6 0 0.055667 9.656737 2.744199 27 6 0 1.170966 9.323763 1.977524 28 6 0 1.289356 9.805771 0.684256 29 6 0 0.332040 10.620773 0.103100 30 6 0 -0.785771 10.960159 0.856989 31 6 0 -0.902649 10.476967 2.149028 32 1 0 4.049313 11.789724 5.993812 33 1 0 0.824697 12.509245 3.463199 34 1 0 0.925378 7.948131 5.301036 35 1 0 -2.216489 8.947922 4.134067 36 1 0 -2.766384 6.988297 8.929390 37 1 0 -1.027635 6.814613 10.482976 38 1 0 0.641386 5.828591 11.993295 39 1 0 3.183231 4.968670 8.628295 40 1 0 1.489977 5.938247 7.110917 41 1 0 1.941859 8.692714 2.398917 42 1 0 0.459227 10.980548 -0.910638 43 1 0 -1.565393 11.595778 0.454664 44 1 0 -0.937669 11.041671 4.901263 45 1 0 -0.203433 10.049170 6.171981 46 1 0 -0.490597 6.475912 3.605215 47 1 0 -2.266448 6.497109 3.593161 48 1 0 -1.362805 7.422719 2.383654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911685 0.000000 3 F 8.724110 5.419682 0.000000 4 O 4.664311 4.244019 4.784859 0.000000 5 N 5.486318 3.852110 5.531413 2.839363 0.000000 6 N 6.000551 5.162804 6.126798 3.094820 1.352317 7 N 7.675814 5.265935 5.451252 4.448815 2.190660 8 N 2.553075 5.248131 7.433248 2.783524 4.367707 9 N 9.348743 12.639262 13.166870 9.002593 10.088965 10 C 7.277448 5.802945 6.033077 4.040668 2.082601 11 C 6.625483 3.959436 5.097592 3.763939 1.344271 12 C 4.111403 3.005700 5.807028 2.420194 1.447928 13 C 4.043385 2.884553 4.878580 1.404561 2.489644 14 C 2.847603 3.014152 5.885917 2.443539 3.847890 15 C 3.707784 3.837990 5.622511 2.953745 5.047423 16 C 1.734070 4.223083 7.179335 2.955788 4.279726 17 C 1.718109 6.322198 9.545977 5.007233 5.950267 18 C 2.539584 6.329196 8.804563 4.101195 5.342486 19 C 8.191341 11.529235 12.272615 7.975336 9.099804 20 C 3.986226 7.607585 9.505013 4.769957 6.029643 21 C 4.704423 8.676195 10.845202 6.082154 7.002787 22 C 6.078776 9.897927 11.641754 6.962950 7.897709 23 C 6.760372 10.169926 11.230813 6.761670 7.938580 24 C 6.292677 9.281577 9.943312 5.612691 7.095146 25 C 4.975584 7.970489 9.009063 4.484413 6.091034 26 C 5.267147 2.373986 3.622679 2.356609 2.981655 27 C 6.428560 3.622537 2.346824 2.641980 3.610302 28 C 7.597440 4.074897 1.344798 4.026008 4.608234 29 C 7.841716 3.614679 2.351623 4.940337 5.074953 30 C 6.924323 2.342266 3.608239 4.793257 4.646186 31 C 5.602511 1.354768 4.065230 3.683288 3.635034 32 H 8.074953 6.878305 6.668203 4.768795 3.124109 33 H 6.787817 3.334391 4.884462 4.240790 2.133114 34 H 4.150005 4.784529 5.730756 0.974076 3.224113 35 H 2.845235 2.294173 6.222435 3.358661 4.120097 36 H 2.454339 7.232312 10.624795 6.070771 6.879057 37 H 4.432582 8.678016 11.365023 6.584336 7.255198 38 H 6.777500 10.750012 12.681670 7.980849 8.737946 39 H 7.115013 9.728476 9.791070 5.797773 7.422209 40 H 4.915324 7.369094 8.015317 3.644167 5.611050 41 H 6.570642 4.511472 2.586851 2.243014 3.737324 42 H 8.875137 4.500824 2.596566 5.983546 6.036771 43 H 7.364620 2.555293 4.506456 5.763129 5.375343 44 H 4.148245 2.311406 6.146801 3.361354 2.076488 45 H 3.557446 3.851784 6.742662 2.713991 2.044578 46 H 4.199894 4.678829 5.513664 2.617934 5.171103 47 H 3.451401 4.414439 6.597601 3.940644 5.956323 48 H 4.603551 3.509525 4.899507 3.342905 5.240527 6 7 8 9 10 6 N 0.000000 7 N 2.262331 0.000000 8 N 4.458285 6.420153 0.000000 9 N 9.104457 11.196650 7.624228 0.000000 10 C 1.319879 1.359679 5.743357 9.884085 0.000000 11 C 2.203921 1.321350 5.642156 11.262252 2.087430 12 C 2.436526 3.602748 3.341592 9.954974 3.473361 13 C 3.303908 4.373916 2.961870 9.975193 4.273213 14 C 4.628881 5.869006 2.477255 10.040043 5.724763 15 C 5.748602 6.878102 3.191337 10.388381 6.759721 16 C 4.750543 6.434849 1.302732 8.884976 6.009220 17 C 6.086733 8.080938 2.305137 7.760093 7.405106 18 C 5.272649 7.380300 1.379856 6.861900 6.578392 19 C 8.184032 10.333817 6.482437 1.159850 9.049845 20 C 5.631194 7.860564 2.463806 5.387117 6.859070 21 C 6.520997 8.774446 3.726412 4.831660 7.711499 22 C 7.224636 9.480491 4.871349 3.509342 8.307883 23 C 7.140724 9.353756 5.079815 2.595306 8.127170 24 C 6.335712 8.499433 4.248548 3.508131 7.318782 25 C 5.528798 7.713052 2.869542 4.831134 6.643532 26 C 4.005702 4.281294 4.428814 11.323212 4.600585 27 C 4.359831 4.345072 5.197977 11.509585 4.689859 28 C 5.421604 4.877348 6.549505 12.826997 5.503462 29 C 6.106475 5.330599 7.218913 13.904817 6.173003 30 C 5.859395 5.274061 6.690323 13.760177 6.104579 31 C 4.875771 4.767779 5.358238 12.534028 5.366288 32 H 2.098697 2.151031 6.374490 9.596031 1.080729 33 H 3.231856 2.148444 6.119994 12.202156 3.147012 34 H 3.249961 4.988943 1.950704 8.144191 4.364473 35 H 5.107349 6.109015 3.315768 10.929783 6.144495 36 H 6.961916 8.983370 3.347801 7.717931 8.270036 37 H 6.893175 9.102801 4.065545 5.635655 8.110492 38 H 8.046266 10.286432 5.827981 3.492738 9.100160 39 H 6.591428 8.639333 4.888752 3.490719 7.450076 40 H 5.136312 7.204895 2.527313 5.644152 6.220859 41 H 4.161078 4.427174 4.948953 10.715966 4.503637 42 H 7.043316 6.038330 8.294081 14.909860 6.982253 43 H 6.652445 5.947685 7.448531 14.665160 6.872476 44 H 3.260058 3.973947 4.034007 10.864891 4.124726 45 H 2.515327 4.195451 2.726485 9.101622 3.750676 46 H 5.645609 6.905815 3.014592 9.670056 6.639863 47 H 6.654912 7.875401 3.495689 10.590320 7.729895 48 H 6.077969 6.862802 4.193185 11.346198 6.940798 11 12 13 14 15 11 C 0.000000 12 C 2.524153 0.000000 13 C 3.342472 1.553816 0.000000 14 C 4.762681 2.550682 1.564793 0.000000 15 C 5.839205 3.922681 2.561317 1.535540 0.000000 16 C 5.444166 2.969839 2.525420 1.507024 2.488446 17 C 7.233570 4.786770 4.820356 3.917765 4.680247 18 C 6.668146 4.358250 4.265358 3.671159 4.364134 19 C 10.311101 8.885825 8.897737 8.913320 9.290514 20 C 7.365364 5.317968 5.270579 4.934623 5.503716 21 C 8.338662 6.340599 6.502441 6.140136 6.793737 22 C 9.204706 7.409858 7.564398 7.337201 7.911557 23 C 9.199111 7.598572 7.596490 7.531745 7.954749 24 C 8.326595 6.772046 6.577305 6.593739 6.894102 25 C 7.366009 5.587996 5.329648 5.234151 5.581799 26 C 3.217660 2.511508 1.525873 2.538884 3.007125 27 C 3.608726 3.571652 2.532380 3.624810 3.675295 28 C 4.240537 4.704589 3.805722 4.776362 4.682070 29 C 4.539973 5.062161 4.350517 5.135669 5.133164 30 C 4.229079 4.376925 3.848995 4.434332 4.675187 31 C 3.571122 3.100162 2.562969 3.133034 3.642143 32 H 3.130884 4.459567 5.201614 6.633171 7.613529 33 H 1.080380 2.857185 3.533159 4.817197 5.839040 34 H 4.351891 2.651580 1.924508 2.495395 3.082745 35 H 4.882115 2.753250 2.166728 1.091940 2.153592 36 H 8.161938 5.747432 5.880118 4.954214 5.678260 37 H 8.584305 6.493923 6.792387 6.305200 7.070316 38 H 10.035484 8.263770 8.521321 8.266212 8.890716 39 H 8.573412 7.232138 6.920504 7.069342 7.233483 40 H 6.828499 5.119526 4.624887 4.613572 4.806068 41 H 3.917812 3.815892 2.724681 3.862719 3.816453 42 H 5.363542 6.106584 5.433377 6.187514 6.101516 43 H 4.881550 5.057397 4.698540 5.112002 5.394187 44 H 2.740895 1.090311 2.191086 2.813155 4.232084 45 H 3.310713 1.090078 2.179838 2.758962 4.195746 46 H 6.020077 4.222290 2.784824 2.169802 1.091989 47 H 6.796622 4.716746 3.511985 2.171479 1.092345 48 H 5.801431 4.243313 2.823884 2.173839 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.432138 0.000000 18 C 2.227069 1.365837 0.000000 19 C 7.735186 6.613121 5.702063 0.000000 20 C 3.597158 2.537465 1.474875 4.227269 0.000000 21 C 4.717273 3.035136 2.503667 3.719343 1.400347 22 C 5.973372 4.411853 3.775658 2.453234 2.420953 23 C 6.316668 5.202235 4.266612 1.435458 2.791812 24 C 5.539247 4.939050 3.765124 2.453747 2.421163 25 C 4.156623 3.756198 2.487108 3.719976 1.399971 26 C 3.869529 6.249755 5.757680 10.274498 6.761504 27 C 4.883353 7.248379 6.567446 10.526192 7.382573 28 C 6.139434 8.540951 7.921152 11.864504 8.764328 29 C 6.588713 8.995820 8.561040 12.903022 9.553819 30 C 5.878822 8.217676 7.962318 12.707417 9.089252 31 C 4.532641 6.852540 6.604241 11.460154 7.754491 32 H 6.802937 8.020866 7.105534 8.857578 7.176575 33 H 5.702491 7.625556 7.196993 11.219892 8.046664 34 H 2.470808 4.223664 3.203573 7.089519 3.798384 35 H 2.118430 4.264449 4.327376 9.789473 5.697982 36 H 3.490651 1.079765 2.208339 6.609958 2.939386 37 H 4.823075 2.754573 2.729340 4.584461 2.161273 38 H 6.859859 5.077562 4.648784 2.675096 3.403741 39 H 6.180657 5.875144 4.633625 2.676089 3.404068 40 H 3.779889 4.022636 2.687049 4.593368 2.151218 41 H 4.903868 7.152728 6.298447 9.775549 6.928444 42 H 7.653983 10.063214 9.639123 13.923949 10.626479 43 H 6.523633 8.775751 8.660294 13.594587 9.861152 44 H 3.360473 5.107263 4.953391 9.779171 6.057142 45 H 2.576909 3.942717 3.508309 8.019195 4.417912 46 H 2.773529 4.803976 4.209960 8.609433 5.115837 47 H 2.698024 4.492995 4.419704 9.482274 5.619638 48 H 3.441057 5.712843 5.416887 10.264493 6.547299 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.407526 1.399705 0.000000 24 C 2.789682 2.427147 1.399154 0.000000 25 C 2.414724 2.789460 2.407364 1.386189 0.000000 26 C 8.017796 9.056011 9.012708 7.919861 6.716390 27 C 8.698951 9.604741 9.363092 8.156759 7.078110 28 C 10.081756 10.988397 10.725315 9.499623 8.444688 29 C 10.831865 11.837324 11.701745 10.533140 9.397940 30 C 10.300520 11.405012 11.431681 10.358338 9.135354 31 C 8.942222 10.070309 10.155934 9.132664 7.878082 32 H 7.940217 8.367675 8.080215 7.324290 6.841788 33 H 9.048132 10.001774 10.055434 9.165722 8.121879 34 H 5.119715 6.003742 5.837911 4.724399 3.544685 35 H 6.790840 8.059522 8.384870 7.535559 6.163265 36 H 2.942689 4.261690 5.271115 5.280246 4.279987 37 H 1.084351 2.133435 3.385588 3.873801 3.402276 38 H 2.146902 1.083827 2.157735 3.408877 3.873261 39 H 3.873609 3.409042 2.157265 1.083935 2.147626 40 H 3.396071 3.872979 3.390457 2.142270 1.083535 41 H 8.265367 9.057143 8.683075 7.422434 6.444283 42 H 11.910434 12.905240 12.742379 11.554402 10.440603 43 H 11.024001 12.180092 12.290710 11.264915 10.009959 44 H 6.995562 8.145360 8.462047 7.708930 6.486633 45 H 5.340705 6.425302 6.714788 6.010383 4.838369 46 H 6.473021 7.462996 7.336697 6.179567 4.946561 47 H 6.821818 7.982370 8.129846 7.161161 5.843385 48 H 7.850960 8.955821 8.951315 7.840709 6.556902 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405735 1.385240 0.000000 29 C 2.825093 2.428888 1.385072 0.000000 30 C 2.443049 2.786075 2.380883 1.390336 0.000000 31 C 1.394767 2.378901 2.720468 2.393942 1.384378 32 H 5.573045 5.522356 6.304349 7.062934 7.103039 33 H 3.040587 3.531915 3.904767 3.885782 3.433017 34 H 3.195802 3.605331 4.989786 5.874828 5.634706 35 H 2.756237 4.033210 4.992800 5.053922 4.103083 36 H 7.303502 8.323795 9.610901 10.034865 9.212067 37 H 8.315040 9.136323 10.503827 11.139003 10.483496 38 H 10.027140 10.621316 12.005506 12.823316 12.344516 39 H 8.147529 8.200537 9.491684 10.618593 10.585090 40 H 5.912076 6.157533 7.503330 8.507430 8.337281 41 H 2.146224 1.081698 2.145860 3.402896 3.867663 42 H 3.908091 3.404848 2.147768 1.083181 2.162161 43 H 3.410233 3.868955 3.377341 2.162056 1.083368 44 H 2.749125 3.993219 4.926483 4.981132 4.047946 45 H 3.459888 4.473103 5.692344 6.119213 5.423851 46 H 3.340269 3.677013 4.773698 5.488298 5.267670 47 H 4.012007 4.734562 5.661512 5.994771 5.440392 48 H 2.670747 3.193572 3.949791 4.277964 3.895787 31 32 33 34 35 31 C 0.000000 32 H 6.405280 0.000000 33 H 2.973369 4.161714 0.000000 34 H 4.435296 4.999675 4.918490 0.000000 35 H 2.829228 7.127044 4.730951 3.497531 0.000000 36 H 7.849690 8.838837 8.558970 5.264536 5.209380 37 H 9.104018 8.407123 9.226984 5.652576 6.802428 38 H 10.995500 9.118271 10.836386 7.025626 8.925533 39 H 9.434864 7.363245 9.439342 5.004572 8.074002 40 H 7.137575 6.483665 7.544963 2.762983 5.626515 41 H 3.367080 5.191926 4.116631 3.163848 4.513062 42 H 3.386718 7.823996 4.647681 6.928041 6.061359 43 H 2.135846 7.889531 3.949460 6.557179 4.579637 44 H 2.809789 5.159771 2.706978 3.633285 2.570556 45 H 4.105613 4.598600 3.800857 2.539119 3.068914 46 H 4.277699 7.385985 6.176671 2.654849 3.060918 47 H 4.448004 8.582758 6.761497 3.900007 2.510291 48 H 3.097615 7.835496 5.641216 3.744724 2.473654 36 37 38 39 40 36 H 0.000000 37 H 2.338171 0.000000 38 H 4.727084 2.457424 0.000000 39 H 6.290268 4.957695 4.303913 0.000000 40 H 4.746162 4.298508 4.956788 2.471766 0.000000 41 H 8.229196 8.814600 10.096857 7.363061 5.476699 42 H 11.098144 12.222120 13.895587 11.599747 9.530614 43 H 9.720713 11.122759 13.087029 11.544533 9.254656 44 H 5.999988 7.002259 8.942401 8.231278 6.068030 45 H 4.851903 5.452187 7.239800 6.581372 4.544109 46 H 5.812795 6.907006 8.488834 6.403135 4.062229 47 H 5.382057 7.007497 8.914295 7.575467 5.176646 48 H 6.708608 8.129031 9.945010 8.104588 5.717433 41 42 43 44 45 41 H 0.000000 42 H 4.287836 0.000000 43 H 4.950628 2.518262 0.000000 44 H 4.480069 5.977729 4.524745 0.000000 45 H 4.547335 7.174265 6.077388 1.771690 0.000000 46 H 3.505169 6.448786 6.106897 4.767156 4.408959 47 H 4.894563 6.914821 6.028107 4.912212 4.850101 48 H 3.540328 5.179798 4.601789 4.428985 4.753294 46 47 48 46 H 0.000000 47 H 1.776019 0.000000 48 H 1.774655 1.770941 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323897 0.0728898 0.0654006 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3520880202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.3096690683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.011761 0.001022 0.004370 Rot= 1.000000 0.000196 -0.000172 0.000148 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2372 78. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2850 2401. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99261811 A.U. after 11 cycles NFock= 11 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 -0.000242062 0.000145770 -0.000108543 2 9 -0.000602704 -0.000219848 0.000115055 3 9 -0.000736379 0.000240669 0.000375259 4 8 -0.001347029 -0.000498846 0.000983925 5 7 -0.000760553 -0.001040244 0.000284644 6 7 -0.000078592 0.000100842 -0.000164732 7 7 -0.000660281 -0.000440221 0.000082246 8 7 0.000045808 0.000192715 -0.000481144 9 7 -0.000432417 0.000178303 -0.000214747 10 6 0.000144315 0.000158965 -0.000129009 11 6 0.000742936 0.000698033 0.000100944 12 6 0.000695211 0.000237556 0.000255165 13 6 0.000323481 0.000022659 0.000229525 14 6 0.000479624 0.000126413 0.000070291 15 6 0.000005296 -0.000006514 0.000073288 16 6 0.000350355 -0.000312385 0.000078049 17 6 -0.000042053 0.000137936 0.000081764 18 6 0.000236410 -0.000119555 -0.000260254 19 6 0.000691422 -0.000297946 0.000302403 20 6 0.000111072 -0.000006151 0.000022124 21 6 0.000262638 -0.000189527 -0.000289045 22 6 0.000026864 0.000033264 -0.000542795 23 6 0.000012488 -0.000045808 0.000199014 24 6 -0.000535129 0.000194824 0.000226160 25 6 -0.000173096 0.000047566 0.000136844 26 6 0.000104497 0.000017168 -0.000262539 27 6 -0.000139088 -0.000185034 -0.000064283 28 6 0.000753069 -0.000209675 -0.000560482 29 6 0.000008301 -0.000007106 0.000041362 30 6 0.000043004 -0.000060471 0.000075349 31 6 0.000319606 0.000042712 -0.000198751 32 1 -0.000006799 0.000012492 -0.000013930 33 1 0.000032072 -0.000044189 -0.000175987 34 1 0.000357313 0.000491477 -0.000364923 35 1 -0.000186176 0.000450851 -0.000241531 36 1 0.000048481 -0.000015645 -0.000007876 37 1 -0.000089633 0.000119739 -0.000045476 38 1 0.000158170 -0.000068074 0.000057027 39 1 0.000054718 -0.000019163 0.000135141 40 1 -0.000113435 0.000103947 -0.000040019 41 1 -0.000038284 0.000139821 0.000047909 42 1 0.000088529 -0.000049509 0.000021506 43 1 -0.000082244 0.000008455 0.000056489 44 1 -0.000008841 -0.000040016 -0.000114976 45 1 0.000105974 -0.000037203 0.000215794 46 1 0.000019062 0.000088537 -0.000014098 47 1 -0.000048526 -0.000108382 0.000017656 48 1 0.000102602 0.000030795 0.000010207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347029 RMS 0.000308508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001079673 RMS 0.000227714 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= -9.65D-05 DEPred=-1.30D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.5227D-01 3.8371D-01 Trust test= 7.42D-01 RLast= 1.28D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00611 0.00715 0.00848 Eigenvalues --- 0.01096 0.01107 0.01293 0.01516 0.01606 Eigenvalues --- 0.01662 0.01700 0.01767 0.01797 0.01951 Eigenvalues --- 0.02045 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02209 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02526 0.02560 0.02969 0.04235 0.04506 Eigenvalues --- 0.05047 0.05377 0.05462 0.05598 0.05615 Eigenvalues --- 0.05887 0.06635 0.07813 0.09492 0.12611 Eigenvalues --- 0.15639 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16055 0.16377 0.17287 Eigenvalues --- 0.17605 0.18913 0.20681 0.21993 0.22115 Eigenvalues --- 0.22482 0.22714 0.23097 0.23504 0.23710 Eigenvalues --- 0.23843 0.24216 0.24619 0.24921 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25034 0.25668 Eigenvalues --- 0.26166 0.26963 0.27942 0.28932 0.29436 Eigenvalues --- 0.30804 0.31028 0.32982 0.34492 0.34542 Eigenvalues --- 0.34623 0.34644 0.34784 0.34944 0.35163 Eigenvalues --- 0.35406 0.35488 0.35504 0.35557 0.35569 Eigenvalues --- 0.35610 0.35743 0.35871 0.35939 0.36043 Eigenvalues --- 0.37387 0.39973 0.40301 0.42003 0.42595 Eigenvalues --- 0.43251 0.43256 0.45201 0.45836 0.46290 Eigenvalues --- 0.46806 0.46889 0.46966 0.47157 0.47558 Eigenvalues --- 0.47938 0.48059 0.48244 0.49935 0.51931 Eigenvalues --- 0.53262 0.53652 0.54056 0.56727 0.59459 Eigenvalues --- 0.62836 0.64412 1.28488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.61740378D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.44813 0.18345 0.10324 0.12780 0.13737 Iteration 1 RMS(Cart)= 0.01479365 RMS(Int)= 0.00005320 Iteration 2 RMS(Cart)= 0.00008842 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27692 0.00002 0.00136 -0.00122 0.00014 3.27706 R2 3.24676 0.00014 0.00030 0.00017 0.00047 3.24722 R3 2.56014 0.00049 0.00065 0.00003 0.00069 2.56083 R4 2.54130 -0.00085 -0.00181 0.00053 -0.00128 2.54002 R5 2.65424 -0.00068 -0.00164 0.00048 -0.00116 2.65308 R6 1.84074 -0.00060 -0.00141 0.00065 -0.00076 1.83998 R7 2.55551 -0.00011 0.00019 -0.00058 -0.00039 2.55511 R8 2.54030 0.00044 0.00098 -0.00011 0.00087 2.54118 R9 2.73619 -0.00080 -0.00141 -0.00037 -0.00178 2.73441 R10 2.49421 0.00004 -0.00017 0.00015 -0.00001 2.49420 R11 2.56942 -0.00022 -0.00003 -0.00026 -0.00029 2.56914 R12 2.49699 -0.00066 -0.00093 -0.00037 -0.00130 2.49569 R13 2.46181 -0.00047 -0.00064 0.00014 -0.00050 2.46131 R14 2.60755 -0.00030 -0.00010 -0.00038 -0.00048 2.60707 R15 2.19180 -0.00050 -0.00018 -0.00012 -0.00031 2.19149 R16 2.04228 -0.00001 0.00001 -0.00015 -0.00015 2.04213 R17 2.04162 0.00009 0.00013 0.00006 0.00020 2.04182 R18 2.93629 -0.00010 0.00031 -0.00089 -0.00058 2.93571 R19 2.06039 0.00001 0.00013 0.00020 0.00033 2.06072 R20 2.05995 0.00020 0.00017 0.00037 0.00054 2.06048 R21 2.95703 -0.00108 -0.00044 -0.00141 -0.00185 2.95518 R22 2.88348 0.00022 0.00056 -0.00026 0.00030 2.88378 R23 2.90175 -0.00005 -0.00020 0.00021 0.00001 2.90176 R24 2.84786 -0.00077 -0.00039 -0.00100 -0.00139 2.84647 R25 2.06347 0.00046 0.00033 0.00033 0.00066 2.06413 R26 2.06356 -0.00004 -0.00011 0.00004 -0.00007 2.06349 R27 2.06423 0.00010 0.00003 0.00024 0.00027 2.06450 R28 2.06410 0.00000 0.00012 -0.00021 -0.00009 2.06401 R29 2.58106 0.00021 0.00004 0.00018 0.00022 2.58128 R30 2.04046 -0.00003 0.00000 -0.00009 -0.00009 2.04037 R31 2.78711 -0.00007 -0.00013 0.00001 -0.00013 2.78698 R32 2.71262 0.00028 0.00010 0.00047 0.00057 2.71319 R33 2.64627 -0.00036 -0.00020 -0.00046 -0.00066 2.64561 R34 2.64556 -0.00044 -0.00013 -0.00069 -0.00081 2.64475 R35 2.61857 0.00002 -0.00021 0.00029 0.00008 2.61865 R36 2.04913 0.00010 0.00016 0.00007 0.00023 2.04936 R37 2.64506 -0.00032 0.00001 -0.00062 -0.00061 2.64445 R38 2.04814 0.00003 0.00012 -0.00006 0.00006 2.04819 R39 2.64402 -0.00026 -0.00010 -0.00037 -0.00047 2.64355 R40 2.61952 0.00007 -0.00021 0.00037 0.00016 2.61968 R41 2.04834 0.00000 0.00012 -0.00014 -0.00001 2.04833 R42 2.04758 0.00002 0.00004 0.00002 0.00006 2.04764 R43 2.63382 -0.00003 0.00003 -0.00020 -0.00017 2.63365 R44 2.63573 0.00001 -0.00013 0.00022 0.00009 2.63582 R45 2.61772 0.00009 0.00031 -0.00021 0.00010 2.61783 R46 2.04411 -0.00009 -0.00006 -0.00004 -0.00010 2.04401 R47 2.61741 -0.00008 0.00028 -0.00038 -0.00010 2.61731 R48 2.62735 0.00008 -0.00014 0.00027 0.00013 2.62748 R49 2.04691 -0.00003 0.00005 -0.00011 -0.00006 2.04686 R50 2.61609 -0.00012 -0.00010 -0.00009 -0.00019 2.61590 R51 2.04727 0.00004 0.00004 0.00005 0.00009 2.04736 A1 1.56348 -0.00039 -0.00030 -0.00057 -0.00088 1.56260 A2 1.86067 0.00024 0.00103 0.00157 0.00260 1.86326 A3 1.91341 -0.00019 -0.00095 0.00114 0.00019 1.91360 A4 2.11020 0.00009 -0.00120 0.00082 -0.00038 2.10982 A5 2.25743 0.00010 0.00196 -0.00177 0.00019 2.25762 A6 1.78717 0.00004 0.00121 -0.00207 -0.00087 1.78630 A7 1.78468 0.00022 0.00116 -0.00151 -0.00035 1.78433 A8 1.95835 -0.00017 -0.00019 -0.00007 -0.00026 1.95810 A9 2.01035 -0.00008 -0.00127 0.00219 0.00092 2.01127 A10 2.12216 0.00006 0.00078 -0.00119 -0.00041 2.12175 A11 2.15065 0.00002 0.00049 -0.00099 -0.00050 2.15015 A12 1.92914 0.00001 -0.00015 0.00025 0.00011 1.92925 A13 2.14426 0.00004 -0.00044 0.00070 0.00027 2.14452 A14 2.20973 -0.00005 0.00059 -0.00095 -0.00035 2.20938 A15 1.95522 -0.00014 -0.00066 0.00032 -0.00035 1.95488 A16 1.90193 0.00011 0.00213 -0.00188 0.00025 1.90218 A17 1.85844 -0.00005 -0.00081 0.00042 -0.00039 1.85805 A18 1.93210 -0.00006 -0.00097 0.00004 -0.00093 1.93117 A19 1.91687 0.00010 0.00039 0.00018 0.00057 1.91744 A20 1.89705 0.00004 -0.00005 0.00096 0.00091 1.89796 A21 1.91434 -0.00038 0.00082 -0.00128 -0.00047 1.91387 A22 1.93105 -0.00012 -0.00165 0.00026 -0.00140 1.92965 A23 1.86734 0.00045 0.00055 0.00077 0.00132 1.86865 A24 1.91546 0.00028 0.00033 -0.00057 -0.00024 1.91523 A25 1.90715 0.00036 0.00010 0.00108 0.00118 1.90833 A26 1.92785 -0.00058 -0.00012 -0.00022 -0.00034 1.92751 A27 1.94439 0.00024 -0.00113 0.00097 -0.00016 1.94423 A28 1.93003 -0.00059 -0.00163 -0.00155 -0.00319 1.92684 A29 1.88428 0.00000 0.00069 -0.00024 0.00045 1.88472 A30 1.91536 0.00004 0.00067 -0.00155 -0.00087 1.91450 A31 1.90114 -0.00006 0.00066 0.00109 0.00175 1.90289 A32 1.88728 0.00039 0.00082 0.00138 0.00220 1.88948 A33 1.92327 -0.00010 -0.00093 0.00010 -0.00082 1.92244 A34 1.92521 0.00011 0.00064 0.00021 0.00084 1.92606 A35 1.92855 -0.00005 -0.00019 0.00015 -0.00004 1.92850 A36 1.89882 0.00001 0.00047 -0.00035 0.00012 1.89894 A37 1.89676 0.00000 -0.00034 -0.00023 -0.00056 1.89620 A38 1.89049 0.00003 0.00036 0.00011 0.00047 1.89096 A39 1.98397 0.00049 0.00015 0.00074 0.00089 1.98486 A40 2.14314 0.00052 -0.00105 0.00172 0.00068 2.14382 A41 2.15590 -0.00101 0.00092 -0.00242 -0.00149 2.15442 A42 1.92596 0.00007 -0.00018 0.00061 0.00043 1.92639 A43 2.11029 0.00001 0.00086 -0.00077 0.00009 2.11038 A44 2.24674 -0.00008 -0.00071 0.00019 -0.00053 2.24622 A45 1.99288 0.00000 0.00053 -0.00071 -0.00018 1.99270 A46 2.08195 -0.00001 -0.00026 0.00023 -0.00003 2.08192 A47 2.20830 0.00001 -0.00027 0.00048 0.00021 2.20851 A48 2.11317 0.00007 0.00027 0.00010 0.00037 2.11354 A49 2.09041 0.00006 -0.00018 0.00031 0.00013 2.09055 A50 2.07960 -0.00013 -0.00009 -0.00041 -0.00050 2.07910 A51 2.10618 0.00009 0.00004 0.00027 0.00031 2.10649 A52 2.10043 -0.00015 -0.00039 -0.00031 -0.00070 2.09973 A53 2.07644 0.00006 0.00034 0.00004 0.00038 2.07681 A54 2.08766 0.00018 0.00033 0.00029 0.00062 2.08828 A55 2.09922 0.00009 0.00042 0.00023 0.00065 2.09987 A56 2.09627 -0.00027 -0.00075 -0.00052 -0.00127 2.09500 A57 2.09136 0.00020 0.00020 0.00036 0.00056 2.09192 A58 2.09275 0.00019 0.00046 0.00031 0.00077 2.09352 A59 2.09907 -0.00039 -0.00066 -0.00067 -0.00133 2.09773 A60 2.08749 0.00027 0.00054 0.00046 0.00100 2.08849 A61 2.09617 -0.00029 -0.00076 -0.00053 -0.00129 2.09488 A62 2.09952 0.00002 0.00022 0.00007 0.00029 2.09981 A63 2.10633 -0.00002 -0.00016 0.00006 -0.00010 2.10622 A64 2.08561 -0.00015 -0.00059 -0.00020 -0.00079 2.08482 A65 2.09123 0.00016 0.00076 0.00014 0.00090 2.09213 A66 2.09858 0.00027 0.00034 -0.00045 -0.00010 2.09848 A67 2.14030 -0.00031 -0.00039 0.00027 -0.00012 2.14018 A68 2.04381 0.00005 0.00007 0.00019 0.00025 2.04407 A69 2.09303 -0.00001 0.00025 -0.00023 0.00002 2.09305 A70 2.08905 -0.00005 -0.00057 0.00018 -0.00039 2.08866 A71 2.10109 0.00006 0.00031 0.00005 0.00036 2.10145 A72 2.06896 0.00014 0.00072 -0.00023 0.00049 2.06946 A73 2.07607 -0.00008 0.00000 -0.00022 -0.00022 2.07585 A74 2.13815 -0.00006 -0.00072 0.00044 -0.00027 2.13788 A75 2.06214 0.00005 0.00054 -0.00031 0.00023 2.06237 A76 2.10246 -0.00013 -0.00102 0.00035 -0.00067 2.10179 A77 2.11858 0.00008 0.00048 -0.00003 0.00045 2.11903 A78 2.08145 0.00001 -0.00015 0.00017 0.00002 2.08147 A79 2.11814 0.00009 0.00055 -0.00010 0.00045 2.11859 A80 2.08360 -0.00009 -0.00040 -0.00008 -0.00048 2.08312 A81 2.08387 0.00001 0.00011 0.00027 0.00038 2.08425 A82 2.05145 0.00002 -0.00011 0.00002 -0.00009 2.05136 A83 2.14779 -0.00003 0.00001 -0.00026 -0.00025 2.14753 A84 3.14413 -0.00027 -0.00229 -0.00281 -0.00510 3.13903 A85 3.14141 0.00008 0.00141 -0.00156 -0.00014 3.14127 D1 0.00023 0.00002 0.00070 -0.00324 -0.00255 -0.00232 D2 3.12233 0.00006 0.00351 -0.00085 0.00266 3.12499 D3 0.00884 -0.00004 -0.00109 0.00249 0.00140 0.01024 D4 -3.11349 0.00000 0.00061 0.00089 0.00150 -3.11199 D5 1.25478 -0.00036 -0.01925 0.00983 -0.00942 1.24536 D6 -0.86078 -0.00038 -0.01913 0.01122 -0.00791 -0.86870 D7 -2.96170 0.00012 -0.01837 0.01086 -0.00751 -2.96920 D8 0.00614 -0.00001 0.00004 0.00029 0.00034 0.00648 D9 3.08362 0.00001 -0.00257 0.00295 0.00036 3.08397 D10 -0.00767 0.00002 -0.00010 0.00006 -0.00004 -0.00771 D11 -3.13874 -0.00008 -0.00171 -0.00099 -0.00271 -3.14145 D12 -3.07812 0.00000 0.00300 -0.00303 -0.00004 -3.07815 D13 0.07399 -0.00010 0.00138 -0.00408 -0.00270 0.07129 D14 -1.59109 -0.00005 -0.00619 0.00405 -0.00214 -1.59323 D15 2.54811 0.00005 -0.00602 0.00511 -0.00091 2.54720 D16 0.50478 -0.00003 -0.00661 0.00472 -0.00190 0.50289 D17 1.47239 -0.00003 -0.00955 0.00743 -0.00212 1.47027 D18 -0.67159 0.00006 -0.00938 0.00849 -0.00089 -0.67248 D19 -2.71492 -0.00002 -0.00997 0.00810 -0.00188 -2.71680 D20 -0.00286 0.00000 0.00003 -0.00057 -0.00054 -0.00341 D21 3.13194 0.00000 -0.00030 0.00034 0.00004 3.13198 D22 -0.00152 0.00001 -0.00009 0.00061 0.00052 -0.00099 D23 -3.13619 0.00001 0.00025 -0.00032 -0.00007 -3.13626 D24 0.00543 -0.00002 0.00011 -0.00038 -0.00027 0.00516 D25 3.13602 0.00008 0.00180 0.00073 0.00252 3.13854 D26 -0.00925 0.00001 -0.00010 0.00305 0.00295 -0.00630 D27 -3.13119 -0.00005 -0.00292 0.00059 -0.00232 -3.13352 D28 0.01651 -0.00005 -0.00077 -0.00109 -0.00185 0.01466 D29 -3.13594 -0.00002 -0.00073 -0.00099 -0.00172 -3.13765 D30 0.94026 0.00022 -0.00019 -0.00082 -0.00100 0.93926 D31 3.06518 0.00001 -0.00150 -0.00169 -0.00319 3.06199 D32 -1.10162 -0.00031 -0.00138 -0.00163 -0.00301 -1.10463 D33 3.06706 0.00022 0.00140 -0.00299 -0.00158 3.06548 D34 -1.09120 0.00001 0.00009 -0.00386 -0.00377 -1.09497 D35 1.02519 -0.00031 0.00021 -0.00380 -0.00359 1.02160 D36 -1.12118 0.00030 0.00098 -0.00165 -0.00067 -1.12185 D37 1.00374 0.00008 -0.00033 -0.00252 -0.00286 1.00089 D38 3.12013 -0.00024 -0.00021 -0.00247 -0.00268 3.11745 D39 -1.03675 -0.00020 -0.00188 -0.00172 -0.00359 -1.04034 D40 1.09827 -0.00040 -0.00293 -0.00411 -0.00704 1.09123 D41 -3.12345 -0.00027 -0.00246 -0.00347 -0.00593 -3.12938 D42 3.13153 0.00017 -0.00205 0.00010 -0.00195 3.12958 D43 -1.01663 -0.00003 -0.00310 -0.00230 -0.00540 -1.02203 D44 1.04483 0.00010 -0.00263 -0.00166 -0.00428 1.04055 D45 1.02764 -0.00008 -0.00231 -0.00074 -0.00305 1.02459 D46 -3.12052 -0.00028 -0.00336 -0.00314 -0.00650 -3.12702 D47 -1.05906 -0.00015 -0.00289 -0.00250 -0.00539 -1.06444 D48 -0.01633 -0.00025 -0.01216 -0.00331 -0.01547 -0.03180 D49 -3.12337 -0.00040 -0.01318 -0.00344 -0.01662 -3.13999 D50 2.05505 -0.00025 -0.01082 -0.00382 -0.01464 2.04041 D51 -1.05199 -0.00040 -0.01184 -0.00395 -0.01579 -1.06778 D52 -2.11928 -0.00005 -0.01043 -0.00396 -0.01439 -2.13367 D53 1.05686 -0.00019 -0.01145 -0.00410 -0.01554 1.04132 D54 1.01094 -0.00026 -0.00155 -0.00381 -0.00536 1.00558 D55 3.10780 -0.00025 -0.00116 -0.00404 -0.00520 3.10260 D56 -1.08550 -0.00017 -0.00042 -0.00368 -0.00410 -1.08960 D57 -1.13251 0.00030 0.00082 -0.00141 -0.00060 -1.13311 D58 0.96435 0.00032 0.00121 -0.00165 -0.00044 0.96391 D59 3.05423 0.00040 0.00195 -0.00129 0.00066 3.05489 D60 3.08761 -0.00016 -0.00097 -0.00283 -0.00379 3.08382 D61 -1.09872 -0.00014 -0.00057 -0.00306 -0.00363 -1.10235 D62 0.99117 -0.00006 0.00017 -0.00270 -0.00253 0.98864 D63 2.38313 -0.00010 -0.00183 -0.00276 -0.00460 2.37854 D64 -0.77987 -0.00003 0.00124 -0.00010 0.00114 -0.77872 D65 -1.74813 -0.00017 -0.00389 -0.00365 -0.00754 -1.75567 D66 1.37206 -0.00010 -0.00082 -0.00098 -0.00180 1.37026 D67 0.32351 0.00001 -0.00222 -0.00241 -0.00463 0.31888 D68 -2.83949 0.00008 0.00086 0.00025 0.00111 -2.83838 D69 -0.01601 0.00005 0.00127 -0.00136 -0.00010 -0.01610 D70 3.13737 0.00003 0.00123 -0.00147 -0.00024 3.13713 D71 3.10440 0.00001 -0.00057 0.00038 -0.00019 3.10421 D72 -0.02541 -0.00002 -0.00061 0.00028 -0.00034 -0.02574 D73 2.82894 0.00000 -0.00184 0.00228 0.00044 2.82938 D74 -0.31060 0.00000 -0.00223 0.00236 0.00013 -0.31046 D75 -0.32498 0.00003 -0.00179 0.00238 0.00059 -0.32439 D76 2.81867 0.00002 -0.00218 0.00246 0.00028 2.81896 D77 3.13229 -0.00002 -0.00099 0.00036 -0.00063 3.13166 D78 -0.02750 -0.00004 -0.00154 -0.00001 -0.00155 -0.02906 D79 -0.01135 -0.00001 -0.00061 0.00029 -0.00032 -0.01167 D80 3.11204 -0.00003 -0.00116 -0.00009 -0.00125 3.11080 D81 -3.13599 0.00002 0.00094 -0.00018 0.00075 -3.13523 D82 -0.00078 0.00003 0.00120 0.00000 0.00120 0.00042 D83 0.00763 0.00001 0.00056 -0.00011 0.00045 0.00808 D84 -3.14035 0.00002 0.00082 0.00008 0.00089 -3.13945 D85 0.00734 0.00000 0.00013 -0.00026 -0.00013 0.00721 D86 3.13926 -0.00001 0.00000 -0.00034 -0.00034 3.13892 D87 -3.11629 0.00002 0.00068 0.00011 0.00079 -3.11550 D88 0.01562 0.00002 0.00055 0.00004 0.00058 0.01621 D89 3.13811 0.00001 0.00056 -0.00011 0.00045 3.13856 D90 0.00046 0.00001 0.00040 0.00006 0.00047 0.00093 D91 0.00618 0.00001 0.00069 -0.00004 0.00065 0.00683 D92 -3.13147 0.00002 0.00053 0.00013 0.00066 -3.13081 D93 3.14142 0.00000 -0.00061 0.00028 -0.00033 3.14109 D94 0.00296 -0.00002 -0.00072 -0.00001 -0.00073 0.00224 D95 -0.00412 -0.00001 -0.00045 0.00011 -0.00034 -0.00446 D96 3.14061 -0.00002 -0.00056 -0.00018 -0.00074 3.13987 D97 0.00002 0.00000 -0.00003 -0.00009 -0.00012 -0.00010 D98 -3.13517 -0.00002 -0.00029 -0.00027 -0.00056 -3.13573 D99 3.13847 0.00001 0.00007 0.00020 0.00027 3.13874 D100 0.00328 0.00000 -0.00018 0.00002 -0.00016 0.00311 D101 -3.10814 -0.00003 0.00022 -0.00061 -0.00039 -3.10853 D102 0.02897 -0.00011 -0.00164 -0.00065 -0.00229 0.02668 D103 0.00077 0.00010 0.00118 -0.00048 0.00070 0.00146 D104 3.13787 0.00001 -0.00069 -0.00052 -0.00121 3.13667 D105 -0.02099 -0.00019 -0.00204 -0.00109 -0.00313 -0.02411 D106 3.10670 0.00006 -0.00058 0.00134 0.00077 3.10747 D107 -3.12905 -0.00033 -0.00303 -0.00121 -0.00424 -3.13329 D108 -0.00136 -0.00008 -0.00157 0.00122 -0.00035 -0.00171 D109 3.13975 -0.00003 -0.00021 0.00019 -0.00002 3.13973 D110 0.00012 -0.00004 0.00005 -0.00047 -0.00042 -0.00031 D111 0.00267 0.00005 0.00168 0.00022 0.00190 0.00457 D112 -3.13696 0.00004 0.00193 -0.00044 0.00149 -3.13547 D113 -3.14009 -0.00005 -0.00070 0.00006 -0.00064 -3.14073 D114 -0.00003 0.00001 -0.00011 -0.00002 -0.00013 -0.00016 D115 -0.00047 -0.00004 -0.00096 0.00072 -0.00024 -0.00070 D116 3.13959 0.00002 -0.00036 0.00064 0.00028 3.13987 D117 -0.00009 0.00006 0.00059 -0.00001 0.00059 0.00049 D118 3.13965 0.00011 0.00125 0.00021 0.00146 3.14112 D119 -3.14014 0.00000 -0.00001 0.00008 0.00007 -3.14007 D120 -0.00039 0.00005 0.00065 0.00030 0.00095 0.00056 D121 3.12897 0.00025 0.00212 0.00140 0.00352 3.13249 D122 0.00103 0.00000 0.00068 -0.00099 -0.00030 0.00073 D123 -0.01082 0.00020 0.00147 0.00119 0.00266 -0.00815 D124 -3.13875 -0.00005 0.00004 -0.00120 -0.00116 -3.13991 Item Value Threshold Converged? Maximum Force 0.001080 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.066692 0.000006 NO RMS Displacement 0.014801 0.000004 NO Predicted change in Energy=-3.586476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996579 7.913308 6.668750 2 9 0 -2.017093 10.810630 2.835244 3 9 0 2.401629 9.481811 -0.007695 4 8 0 1.070232 8.393057 4.459768 5 7 0 1.122216 11.158021 5.092390 6 7 0 2.141433 10.889845 5.939429 7 7 0 2.727165 12.517669 4.480786 8 7 0 -0.509660 7.363343 6.484524 9 7 0 3.793949 4.304523 11.987152 10 6 0 3.074540 11.730333 5.533282 11 6 0 1.491909 12.122565 4.231408 12 6 0 -0.105572 10.393940 5.142233 13 6 0 -0.067906 9.168777 4.187797 14 6 0 -1.367965 8.318618 4.368327 15 6 0 -1.378253 7.104344 3.428472 16 6 0 -1.499137 7.856583 5.795990 17 6 0 -2.211519 7.223121 8.032593 18 6 0 -0.890361 7.006447 7.761627 19 6 0 3.003115 4.762355 11.273115 20 6 0 0.111897 6.434117 8.679766 21 6 0 -0.108806 6.401562 10.061873 22 6 0 0.833545 5.851194 10.915871 23 6 0 2.022023 5.330269 10.392016 24 6 0 2.258373 5.365765 9.013678 25 6 0 1.306735 5.914940 8.168367 26 6 0 0.055226 9.654627 2.746422 27 6 0 1.180656 9.331376 1.990630 28 6 0 1.304002 9.808525 0.695966 29 6 0 0.341468 10.608727 0.103104 30 6 0 -0.786935 10.937662 0.845892 31 6 0 -0.908500 10.459733 2.139346 32 1 0 4.039395 11.781419 6.017276 33 1 0 0.837734 12.502102 3.459753 34 1 0 0.914707 7.957134 5.316403 35 1 0 -2.223314 8.956669 4.135155 36 1 0 -2.760419 7.002452 8.935812 37 1 0 -1.015099 6.824276 10.481427 38 1 0 0.657437 5.831442 11.985144 39 1 0 3.180563 4.962957 8.610923 40 1 0 1.483926 5.939241 7.099664 41 1 0 1.956095 8.713125 2.422390 42 1 0 0.473009 10.964681 -0.911396 43 1 0 -1.571866 11.560486 0.433867 44 1 0 -0.941410 11.048970 4.894311 45 1 0 -0.218171 10.057102 6.173130 46 1 0 -0.497716 6.483568 3.606363 47 1 0 -2.273776 6.501510 3.596270 48 1 0 -1.372287 7.428083 2.385341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904043 0.000000 3 F 8.727873 5.419702 0.000000 4 O 4.652817 4.244445 4.787090 0.000000 5 N 5.475175 3.882093 5.518827 2.836889 0.000000 6 N 5.982545 5.189949 6.117070 3.093674 1.352108 7 N 7.664762 5.303750 5.428524 4.445031 2.190563 8 N 2.553658 5.241506 7.423774 2.766949 4.358972 9 N 9.349866 12.643380 13.138463 8.988674 10.081981 10 C 7.260679 5.835237 6.017565 4.038205 2.081705 11 C 6.618535 3.997942 5.076531 3.760211 1.344733 12 C 4.103866 3.024854 5.799983 2.419051 1.446985 13 C 4.038372 2.885205 4.878397 1.403947 2.488327 14 C 2.847562 2.996971 5.891725 2.441046 3.845449 15 C 3.711173 3.807439 5.634456 2.952868 5.045123 16 C 1.734145 4.214344 7.179144 2.945326 4.273878 17 C 1.718356 6.318264 9.540915 4.990363 5.936499 18 C 2.540262 6.325393 8.793577 4.082755 5.330184 19 C 8.192985 11.531772 12.243027 7.958626 9.090857 20 C 3.986830 7.605584 9.487007 4.750183 6.017083 21 C 4.705092 8.677880 10.825268 6.061333 6.988210 22 C 6.079490 9.900438 11.617425 6.942504 7.884077 23 C 6.761742 10.171215 11.204168 6.743748 7.928327 24 C 6.293106 9.278966 9.917032 5.595916 7.086436 25 C 4.976026 7.966042 8.987177 4.466621 6.081577 26 C 5.265962 2.374602 3.622242 2.357403 2.983660 27 C 6.430009 3.623142 2.346638 2.643724 3.600133 28 C 7.600065 4.075585 1.344123 4.027953 4.602469 29 C 7.843184 3.614991 2.350847 4.941741 5.079790 30 C 6.923505 2.342423 3.607639 4.794182 4.661133 31 C 5.599987 1.355131 4.064858 3.683868 3.651285 32 H 8.055534 6.910051 6.653627 4.766840 3.123135 33 H 6.786505 3.376555 4.857069 4.235367 2.133773 34 H 4.138710 4.784771 5.734248 0.973673 3.215419 35 H 2.847041 2.273647 6.231299 3.357153 4.117624 36 H 2.454588 7.229916 10.619806 6.053316 6.864073 37 H 4.432692 8.680963 11.347167 6.562778 7.238175 38 H 6.778646 10.754817 12.656840 7.960123 8.723447 39 H 7.115736 9.724679 9.762549 5.783699 7.415908 40 H 4.915033 7.360220 7.994156 3.627865 5.603182 41 H 6.572691 4.511784 2.587410 2.244573 3.715073 42 H 8.877360 4.501294 2.595217 5.984925 6.041878 43 H 7.362437 2.554824 4.506055 5.763781 5.396471 44 H 4.147858 2.335307 6.136902 3.359971 2.075977 45 H 3.544156 3.865929 6.737723 2.713786 2.043688 46 H 4.203176 4.650441 5.518793 2.613983 5.165556 47 H 3.457708 4.383328 6.612879 3.937761 5.954345 48 H 4.606665 3.472724 4.918013 3.346688 5.240524 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 4.445406 6.407736 0.000000 9 N 9.092427 11.177627 7.626030 0.000000 10 C 1.319873 1.359528 5.729045 9.864717 0.000000 11 C 2.204271 1.320664 5.633205 11.250454 2.086490 12 C 2.435256 3.601685 3.339094 9.956916 3.471596 13 C 3.303251 4.371881 2.954605 9.970197 4.271635 14 C 4.625521 5.866410 2.475385 10.040160 5.721256 15 C 5.746574 6.875020 3.187631 10.384685 6.757023 16 C 4.740781 6.427839 1.302471 8.886190 5.999456 17 C 6.064190 8.064625 2.304887 7.760309 7.382679 18 C 5.252901 7.363694 1.379602 6.862813 6.557520 19 C 8.169262 10.312942 6.483465 1.159688 9.027929 20 C 5.610881 7.840962 2.463510 5.388087 6.835754 21 C 6.496369 8.752031 3.726007 4.830711 7.683596 22 C 7.201636 9.457167 4.871101 3.507681 8.280012 23 C 7.123810 9.332662 5.080482 2.595445 8.104067 24 C 6.322986 8.480366 4.248405 3.510808 7.299795 25 C 5.514941 7.694928 2.869231 4.833507 6.624772 26 C 4.009154 4.283023 4.420688 11.313388 4.603412 27 C 4.352577 4.329553 5.188970 11.490387 4.678907 28 C 5.418897 4.867208 6.540313 12.805653 5.497979 29 C 6.114048 5.338511 7.209678 13.888600 6.181789 30 C 5.875520 5.296959 6.681827 13.751753 6.124617 31 C 4.891596 4.789102 5.350447 12.529123 5.384963 32 H 2.098386 2.150539 6.358586 9.570978 1.080651 33 H 3.232305 2.147719 6.113228 12.192458 3.146180 34 H 3.239415 4.978126 1.935437 8.132066 4.353039 35 H 5.103293 6.107981 3.315846 10.931778 6.141273 36 H 6.936735 8.965403 3.347383 7.716815 8.244805 37 H 6.864568 9.078929 4.064639 5.634120 8.079522 38 H 8.021245 10.261813 5.828006 3.488437 9.070052 39 H 6.583668 8.621908 4.888882 3.494095 7.435086 40 H 5.127079 7.188872 2.526034 5.647659 6.206477 41 H 4.140293 4.393870 4.939919 10.691031 4.475724 42 H 7.051456 6.047198 8.284618 14.891570 6.991999 43 H 6.674546 5.981256 7.440077 14.660128 6.900868 44 H 3.259066 3.973226 4.037206 10.872883 4.123154 45 H 2.513127 4.194452 2.727319 9.110001 3.748474 46 H 5.641240 6.897453 3.009645 9.664587 6.633444 47 H 6.651462 7.873116 3.492402 10.585411 7.726389 48 H 6.079602 6.862964 4.189466 11.342019 6.942129 11 12 13 14 15 11 C 0.000000 12 C 2.523824 0.000000 13 C 3.340627 1.553509 0.000000 14 C 4.761054 2.549417 1.563814 0.000000 15 C 5.836529 3.921497 2.560364 1.535544 0.000000 16 C 5.439933 2.967761 2.521222 1.506289 2.487091 17 C 7.222807 4.779466 4.812807 3.916446 4.680425 18 C 6.656750 4.353417 4.257272 3.669386 4.361635 19 C 10.297672 8.886304 8.890976 8.912320 9.285458 20 C 7.351922 5.314286 5.261984 4.932530 5.499622 21 C 8.323850 6.335768 6.493375 6.138164 6.790244 22 C 9.189427 7.406307 7.555524 7.335201 7.907186 23 C 9.185281 7.597871 7.589089 7.530410 7.949853 24 C 8.313357 6.771918 6.569901 6.591582 6.887833 25 C 7.353131 5.586908 5.321845 5.231826 5.575882 26 C 3.218689 2.512439 1.526032 2.537905 3.003996 27 C 3.592867 3.565954 2.532369 3.629682 3.684437 28 C 4.229590 4.700947 3.805824 4.779693 4.687608 29 C 4.545120 5.063477 4.350375 5.134090 5.127982 30 C 4.249570 4.383883 3.848933 4.427700 4.659796 31 C 3.592171 3.109076 2.563068 3.124714 3.625072 32 H 3.129759 4.457752 5.200271 6.629447 7.611034 33 H 1.080484 2.857431 3.530055 4.815823 5.835012 34 H 4.342947 2.647513 1.925450 2.498021 3.090178 35 H 4.882115 2.750416 2.166459 1.092291 2.155142 36 H 8.150415 5.739481 5.872498 4.953094 5.679046 37 H 8.568529 6.486658 6.782598 6.302981 7.067850 38 H 10.019730 8.259782 8.512493 8.264636 8.887123 39 H 8.561057 7.233677 6.914154 7.067475 7.226766 40 H 6.816190 5.118826 4.617039 4.610306 4.798665 41 H 3.887453 3.804360 2.724127 3.871909 3.836438 42 H 5.369104 6.107939 5.433197 6.185976 6.096213 43 H 4.911616 5.067501 4.698315 5.102084 5.372368 44 H 2.741001 1.090484 2.190273 2.813082 4.230791 45 H 3.310709 1.090361 2.180194 2.757112 4.194963 46 H 6.012285 4.219442 2.780855 2.169178 1.091950 47 H 6.795590 4.716156 3.511421 2.172199 1.092487 48 H 5.800839 4.242797 2.824938 2.173776 1.092229 16 17 18 19 20 16 C 0.000000 17 C 2.431287 0.000000 18 C 2.226448 1.365954 0.000000 19 C 7.735852 6.614284 5.703126 0.000000 20 C 3.596526 2.537641 1.474809 4.228402 0.000000 21 C 4.716763 3.035512 2.503566 3.719968 1.399996 22 C 5.972953 4.412243 3.775674 2.453616 2.420897 23 C 6.316983 5.203137 4.267375 1.435759 2.792644 24 C 5.538643 4.938850 3.764836 2.454343 2.420792 25 C 4.155847 3.756046 2.486776 3.720969 1.399540 26 C 3.866377 6.244514 5.749720 10.262985 6.751257 27 C 4.882322 7.242715 6.557349 10.505324 7.367557 28 C 6.138234 8.536352 7.911412 11.841743 8.749218 29 C 6.585672 8.992045 8.552590 12.885401 9.541447 30 C 5.873989 8.214373 7.955661 12.697475 9.080716 31 C 4.527283 6.848641 6.598149 11.453671 7.747509 32 H 6.791807 7.994593 7.081357 8.829777 7.148967 33 H 5.700861 7.620791 7.189900 11.208978 8.037153 34 H 2.463078 4.205919 3.184525 7.074636 3.778399 35 H 2.119669 4.265601 4.327983 9.790725 5.698243 36 H 3.489821 1.079717 2.208131 6.610548 2.939177 37 H 4.822164 2.754503 2.728746 4.585230 2.160631 38 H 6.859856 5.078419 4.649130 2.674348 3.403873 39 H 6.180333 5.875148 4.633528 2.675630 3.403787 40 H 3.778151 4.021818 2.685956 4.594637 2.150370 41 H 4.904434 7.145874 6.286694 9.748855 6.910116 42 H 7.651056 10.059866 9.630562 13.904408 10.613520 43 H 6.517404 8.772830 8.654467 13.588022 9.854419 44 H 3.363840 5.108729 4.956421 9.786212 6.061023 45 H 2.573984 3.932237 3.504520 8.026261 4.417939 46 H 2.771729 4.803705 4.206400 8.602179 5.110137 47 H 2.697231 4.495059 4.418031 9.476507 5.615862 48 H 3.439801 5.712949 5.414286 10.258790 6.542978 21 22 23 24 25 21 C 0.000000 22 C 1.385729 0.000000 23 C 2.407716 1.399381 0.000000 24 C 2.788391 2.425720 1.398905 0.000000 25 C 2.413694 2.788683 2.407922 1.386275 0.000000 26 C 8.007818 9.044986 9.001303 7.907382 6.704403 27 C 8.682827 9.586036 9.343449 8.136999 7.060621 28 C 10.065964 10.969424 10.704378 9.478042 8.425959 29 C 10.820354 11.823375 11.685379 10.514823 9.381463 30 C 10.294191 11.397482 11.421978 10.345659 9.123039 31 C 8.937264 10.064827 10.149183 9.123269 7.868387 32 H 7.906276 8.333143 8.051426 7.301443 6.819838 33 H 9.038834 9.991411 10.044600 9.153776 8.110593 34 H 5.097732 5.982944 5.821375 4.710677 3.529581 35 H 6.791590 8.060178 8.385819 7.535257 6.162805 36 H 2.942810 4.261760 5.271477 5.279496 4.279415 37 H 1.084472 2.133803 3.385876 3.872617 3.401184 38 H 2.147356 1.083858 2.156693 3.407266 3.872511 39 H 3.872311 3.407382 2.156253 1.083929 2.147873 40 H 3.394881 3.872233 3.391161 2.142917 1.083566 41 H 8.244322 9.032718 8.658117 7.398735 6.423999 42 H 11.898453 12.890383 12.724509 11.534404 10.422911 43 H 11.020596 12.175978 12.283988 11.254264 9.999052 44 H 6.999666 8.150247 8.468189 7.714053 6.490906 45 H 5.338282 6.425679 6.720149 6.017526 4.843946 46 H 6.467734 7.456612 7.329684 6.171270 4.938752 47 H 6.819171 7.978403 8.124521 7.153922 5.836797 48 H 7.847246 8.951102 8.945893 7.833882 6.550585 26 27 28 29 30 26 C 0.000000 27 C 1.393667 0.000000 28 C 2.405722 1.385294 0.000000 29 C 2.824778 2.428706 1.385020 0.000000 30 C 2.442832 2.786036 2.381060 1.390405 0.000000 31 C 1.394813 2.379050 2.720769 2.393930 1.384275 32 H 5.576319 5.512620 6.300081 7.072998 7.123805 33 H 3.037972 3.511327 3.887322 3.885645 3.452432 34 H 3.197654 3.608329 4.992758 5.876907 5.636009 35 H 2.758164 4.040595 4.999564 5.056168 4.099606 36 H 7.298659 8.318143 9.606697 10.032130 9.210175 37 H 8.305828 9.121432 10.489958 11.129776 10.479291 38 H 10.016655 10.602528 11.986691 12.810353 12.338664 39 H 8.134610 8.179914 9.468239 10.598026 10.570424 40 H 5.898812 6.140096 7.484055 8.488884 8.321700 41 H 2.145863 1.081646 2.146081 3.402854 3.867574 42 H 3.907738 3.404438 2.147291 1.083151 2.162464 43 H 3.409933 3.868956 3.377674 2.162428 1.083416 44 H 2.747891 3.985556 4.920029 4.979483 4.052894 45 H 3.461078 4.469530 5.690178 6.120678 5.429396 46 H 3.331795 3.679339 4.771995 5.476676 5.248124 47 H 4.011064 4.745453 5.669975 5.992574 5.427221 48 H 2.669394 3.208713 3.960178 4.273412 3.876813 31 32 33 34 35 31 C 0.000000 32 H 6.423929 0.000000 33 H 2.994006 4.160643 0.000000 34 H 4.436302 4.987991 4.910174 0.000000 35 H 2.823330 7.123421 4.732471 3.498799 0.000000 36 H 7.846932 8.808737 8.554535 5.245768 5.210926 37 H 9.100452 8.369577 9.218167 5.628942 6.803091 38 H 10.991495 9.080491 10.826473 7.004060 8.926819 39 H 9.424240 7.345476 9.426671 4.995305 8.073669 40 H 7.124837 6.467845 7.532440 2.752439 5.624661 41 H 3.366995 5.165053 4.084507 3.167227 4.523311 42 H 3.386822 7.835347 4.647970 6.930073 6.063823 43 H 2.135503 7.918935 3.981055 6.557923 4.572066 44 H 2.817466 5.158096 2.708303 3.630810 2.568525 45 H 4.112187 4.596132 3.802023 2.535204 3.063478 46 H 4.258024 7.380048 6.166658 2.662813 3.061624 47 H 4.433299 8.578743 6.760713 3.904372 2.514109 48 H 3.076770 7.837652 5.637749 3.755178 2.474403 36 37 38 39 40 36 H 0.000000 37 H 2.338122 0.000000 38 H 4.727730 2.458508 0.000000 39 H 6.289703 4.956499 4.301837 0.000000 40 H 4.745136 4.297061 4.956069 2.472977 0.000000 41 H 8.221714 8.794534 10.071588 7.339007 5.458413 42 H 11.096027 12.212855 13.881819 11.576964 9.510734 43 H 9.719640 11.121832 13.085249 11.531575 9.239541 44 H 6.001402 7.004950 8.947560 8.236712 6.070846 45 H 4.840074 5.444968 7.238950 6.591248 4.551085 46 H 5.813097 6.902918 8.483137 6.394343 4.052943 47 H 5.385023 7.006699 8.911464 7.567278 5.168195 48 H 6.709452 8.126425 9.941090 8.097109 5.709592 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950576 2.519173 0.000000 44 H 4.467897 5.976112 4.533728 0.000000 45 H 4.538916 7.175788 6.085376 1.772641 0.000000 46 H 3.520498 6.436833 6.082239 4.764302 4.408695 47 H 4.915389 6.912581 6.007222 4.913197 4.848500 48 H 3.568029 5.175047 4.574367 4.426218 4.753006 46 47 48 46 H 0.000000 47 H 1.776180 0.000000 48 H 1.774226 1.771319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320625 0.0731000 0.0655293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7746121493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7321602506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.006728 0.002094 -0.003759 Rot= 1.000000 -0.000131 0.000111 -0.000133 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3639 3579. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1281 223. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265179 A.U. after 10 cycles NFock= 10 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 0.000049096 -0.000185215 -0.000063015 2 9 -0.000087488 0.000057772 0.000108217 3 9 -0.000287503 0.000095877 0.000152417 4 8 -0.000286865 0.000060995 -0.000210941 5 7 -0.000606004 -0.000523631 -0.000060827 6 7 0.000009606 0.000456473 -0.000358285 7 7 -0.000249345 -0.000342963 0.000280689 8 7 -0.000187616 -0.000244765 0.000038201 9 7 -0.000073624 -0.000010399 -0.000146781 10 6 0.000734467 0.000035246 0.000216558 11 6 -0.000016759 0.000233493 -0.000064353 12 6 0.000179162 0.000253679 -0.000003771 13 6 0.000352084 -0.000250862 0.000207422 14 6 0.000118975 -0.000016850 0.000046852 15 6 -0.000059508 0.000006469 -0.000011929 16 6 -0.000012302 0.000180372 0.000008818 17 6 0.000042408 0.000121066 0.000205715 18 6 -0.000045558 -0.000044074 -0.000004464 19 6 0.000047414 0.000050561 0.000229764 20 6 -0.000028610 0.000013989 -0.000001118 21 6 0.000082862 -0.000066787 0.000047869 22 6 -0.000129275 0.000066527 -0.000114698 23 6 0.000138587 -0.000102648 -0.000061877 24 6 -0.000186416 0.000090650 -0.000036273 25 6 0.000087666 -0.000036543 0.000012033 26 6 0.000076254 0.000038905 -0.000036979 27 6 -0.000027465 -0.000015106 0.000032364 28 6 0.000350097 -0.000114015 -0.000288865 29 6 -0.000049972 0.000039328 0.000051985 30 6 0.000025159 -0.000007381 0.000013583 31 6 0.000100040 -0.000029892 -0.000106885 32 1 0.000058281 0.000016413 0.000028624 33 1 -0.000043090 -0.000068133 -0.000041256 34 1 -0.000027096 0.000170588 -0.000079064 35 1 -0.000021471 -0.000011653 -0.000046459 36 1 0.000013092 -0.000005266 0.000020919 37 1 -0.000015416 0.000026896 0.000007555 38 1 0.000018895 -0.000013361 0.000030904 39 1 0.000034388 -0.000016113 0.000005087 40 1 -0.000006116 0.000004571 -0.000011506 41 1 -0.000023630 0.000031596 0.000037874 42 1 0.000034999 -0.000015531 -0.000003106 43 1 -0.000026985 0.000001017 0.000021490 44 1 -0.000100953 -0.000026246 -0.000050085 45 1 -0.000012900 0.000034641 0.000018620 46 1 0.000025397 0.000060137 0.000019874 47 1 0.000007633 -0.000007653 -0.000002851 48 1 0.000025402 0.000007830 -0.000038045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734467 RMS 0.000151365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000536256 RMS 0.000094453 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.37D-05 DEPred=-3.59D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 4.2426D-01 1.4703D-01 Trust test= 9.39D-01 RLast= 4.90D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00296 0.00632 0.00798 0.00851 Eigenvalues --- 0.01092 0.01107 0.01296 0.01516 0.01611 Eigenvalues --- 0.01657 0.01749 0.01789 0.01797 0.01972 Eigenvalues --- 0.02074 0.02107 0.02131 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02208 0.02213 0.02220 Eigenvalues --- 0.02222 0.02226 0.02242 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02291 0.02390 0.02465 Eigenvalues --- 0.02510 0.02541 0.03031 0.04283 0.04478 Eigenvalues --- 0.05026 0.05371 0.05468 0.05573 0.05614 Eigenvalues --- 0.05887 0.06862 0.07884 0.09491 0.12657 Eigenvalues --- 0.15634 0.15915 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16048 0.16284 0.17120 Eigenvalues --- 0.18578 0.19061 0.20596 0.21967 0.22125 Eigenvalues --- 0.22439 0.22838 0.23262 0.23535 0.23680 Eigenvalues --- 0.23759 0.24020 0.24572 0.24954 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25176 0.25958 Eigenvalues --- 0.26743 0.27750 0.28935 0.29293 0.29929 Eigenvalues --- 0.30825 0.32613 0.33281 0.34503 0.34511 Eigenvalues --- 0.34612 0.34641 0.34758 0.34961 0.35218 Eigenvalues --- 0.35396 0.35504 0.35519 0.35557 0.35567 Eigenvalues --- 0.35611 0.35787 0.35884 0.36033 0.36166 Eigenvalues --- 0.37788 0.39178 0.40082 0.41972 0.42589 Eigenvalues --- 0.43241 0.43405 0.44529 0.45836 0.46201 Eigenvalues --- 0.46800 0.46812 0.46970 0.47143 0.47529 Eigenvalues --- 0.47877 0.48185 0.48257 0.50156 0.52082 Eigenvalues --- 0.52883 0.53572 0.53989 0.56294 0.59697 Eigenvalues --- 0.64176 0.64630 1.28136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.58809920D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76012 0.08122 0.03737 0.03774 0.08355 Iteration 1 RMS(Cart)= 0.00714370 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27706 0.00002 0.00035 -0.00013 0.00022 3.27728 R2 3.24722 0.00006 -0.00009 0.00038 0.00029 3.24751 R3 2.56083 0.00014 -0.00004 0.00047 0.00043 2.56125 R4 2.54002 -0.00034 -0.00007 -0.00085 -0.00092 2.53910 R5 2.65308 -0.00044 -0.00007 -0.00106 -0.00113 2.65195 R6 1.83998 -0.00014 -0.00019 -0.00032 -0.00051 1.83947 R7 2.55511 0.00022 0.00025 -0.00007 0.00018 2.55529 R8 2.54118 0.00001 -0.00007 0.00042 0.00035 2.54152 R9 2.73441 -0.00020 0.00017 -0.00115 -0.00098 2.73343 R10 2.49420 0.00005 -0.00003 0.00008 0.00004 2.49424 R11 2.56914 -0.00010 0.00008 -0.00028 -0.00020 2.56894 R12 2.49569 0.00015 0.00026 -0.00055 -0.00029 2.49540 R13 2.46131 0.00001 -0.00005 -0.00013 -0.00018 2.46114 R14 2.60707 0.00004 0.00012 -0.00020 -0.00008 2.60699 R15 2.19149 -0.00014 0.00005 -0.00022 -0.00017 2.19132 R16 2.04213 0.00006 0.00008 0.00000 0.00008 2.04221 R17 2.04182 0.00003 -0.00002 0.00015 0.00013 2.04195 R18 2.93571 0.00003 0.00021 -0.00027 -0.00006 2.93565 R19 2.06072 0.00007 -0.00010 0.00037 0.00027 2.06098 R20 2.06048 0.00001 -0.00010 0.00028 0.00018 2.06066 R21 2.95518 0.00014 0.00019 -0.00027 -0.00009 2.95509 R22 2.88378 0.00005 0.00020 0.00003 0.00023 2.88401 R23 2.90176 -0.00003 -0.00006 -0.00001 -0.00008 2.90168 R24 2.84647 0.00023 0.00018 -0.00005 0.00013 2.84660 R25 2.06413 0.00002 -0.00010 0.00033 0.00023 2.06436 R26 2.06349 -0.00001 0.00000 -0.00005 -0.00005 2.06344 R27 2.06450 0.00000 -0.00009 0.00016 0.00007 2.06457 R28 2.06401 0.00004 0.00006 0.00000 0.00006 2.06407 R29 2.58128 -0.00007 -0.00003 -0.00001 -0.00003 2.58124 R30 2.04037 0.00001 0.00004 -0.00004 0.00000 2.04037 R31 2.78698 -0.00005 -0.00002 -0.00012 -0.00013 2.78685 R32 2.71319 0.00002 -0.00016 0.00036 0.00020 2.71339 R33 2.64561 -0.00001 0.00017 -0.00038 -0.00021 2.64540 R34 2.64475 0.00001 0.00024 -0.00047 -0.00023 2.64452 R35 2.61865 -0.00010 -0.00009 -0.00005 -0.00014 2.61850 R36 2.04936 0.00003 -0.00003 0.00016 0.00013 2.04948 R37 2.64445 0.00004 0.00022 -0.00033 -0.00011 2.64433 R38 2.04819 0.00003 0.00002 0.00006 0.00008 2.04828 R39 2.64355 0.00000 0.00014 -0.00028 -0.00014 2.64340 R40 2.61968 -0.00008 -0.00012 0.00003 -0.00009 2.61959 R41 2.04833 0.00003 0.00004 0.00003 0.00007 2.04840 R42 2.04764 0.00001 -0.00001 0.00005 0.00004 2.04768 R43 2.63365 -0.00001 0.00010 -0.00015 -0.00006 2.63359 R44 2.63582 -0.00003 -0.00005 0.00002 -0.00003 2.63578 R45 2.61783 0.00009 0.00006 0.00013 0.00020 2.61802 R46 2.04401 -0.00002 0.00000 -0.00006 -0.00006 2.04395 R47 2.61731 0.00002 0.00010 -0.00007 0.00003 2.61734 R48 2.62748 0.00001 -0.00009 0.00013 0.00004 2.62752 R49 2.04686 0.00000 0.00003 -0.00004 -0.00001 2.04685 R50 2.61590 -0.00004 0.00003 -0.00016 -0.00013 2.61577 R51 2.04736 0.00001 -0.00002 0.00007 0.00005 2.04741 A1 1.56260 0.00015 0.00014 0.00006 0.00019 1.56279 A2 1.86326 -0.00017 -0.00054 0.00066 0.00012 1.86339 A3 1.91360 -0.00032 -0.00044 -0.00039 -0.00083 1.91277 A4 2.10982 0.00027 -0.00005 0.00055 0.00050 2.11032 A5 2.25762 0.00005 0.00042 -0.00007 0.00036 2.25798 A6 1.78630 0.00050 0.00086 0.00043 0.00129 1.78759 A7 1.78433 0.00041 0.00063 0.00051 0.00114 1.78547 A8 1.95810 0.00013 -0.00010 0.00042 0.00031 1.95841 A9 2.01127 -0.00054 -0.00094 -0.00049 -0.00143 2.00984 A10 2.12175 0.00028 0.00050 0.00028 0.00078 2.12253 A11 2.15015 0.00026 0.00043 0.00021 0.00064 2.15079 A12 1.92925 -0.00006 -0.00012 -0.00004 -0.00017 1.92909 A13 2.14452 -0.00003 -0.00024 0.00010 -0.00015 2.14438 A14 2.20938 0.00010 0.00036 -0.00004 0.00032 2.20970 A15 1.95488 -0.00007 -0.00025 -0.00010 -0.00035 1.95453 A16 1.90218 0.00008 0.00049 -0.00003 0.00045 1.90264 A17 1.85805 0.00001 0.00009 0.00002 0.00010 1.85815 A18 1.93117 -0.00007 0.00000 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1.89620 0.00001 0.00010 -0.00040 -0.00030 1.89589 A38 1.89096 0.00000 -0.00005 0.00037 0.00032 1.89128 A39 1.98486 -0.00019 -0.00011 -0.00022 -0.00033 1.98453 A40 2.14382 0.00002 -0.00036 0.00041 0.00005 2.14387 A41 2.15442 0.00018 0.00046 -0.00021 0.00026 2.15467 A42 1.92639 -0.00012 -0.00019 -0.00006 -0.00026 1.92614 A43 2.11038 0.00008 0.00019 0.00016 0.00035 2.11073 A44 2.24622 0.00004 0.00000 -0.00016 -0.00016 2.24606 A45 1.99270 0.00004 0.00028 -0.00017 0.00011 1.99281 A46 2.08192 -0.00002 -0.00011 0.00001 -0.00010 2.08181 A47 2.20851 -0.00001 -0.00017 0.00017 0.00000 2.20851 A48 2.11354 0.00000 -0.00004 0.00017 0.00013 2.11367 A49 2.09055 -0.00001 -0.00011 0.00011 -0.00001 2.09054 A50 2.07910 0.00001 0.00016 -0.00028 -0.00012 2.07898 A51 2.10649 0.00000 -0.00010 0.00019 0.00009 2.10658 A52 2.09973 -0.00001 0.00013 -0.00038 -0.00025 2.09948 A53 2.07681 0.00000 -0.00003 0.00018 0.00015 2.07697 A54 2.08828 0.00002 -0.00012 0.00038 0.00026 2.08854 A55 2.09987 0.00002 -0.00010 0.00041 0.00030 2.10017 A56 2.09500 -0.00004 0.00022 -0.00079 -0.00057 2.09443 A57 2.09192 -0.00002 -0.00013 0.00024 0.00011 2.09203 A58 2.09352 0.00007 -0.00014 0.00060 0.00046 2.09398 A59 2.09773 -0.00005 0.00027 -0.00084 -0.00057 2.09717 A60 2.08849 0.00005 -0.00019 0.00066 0.00047 2.08896 A61 2.09488 -0.00004 0.00023 -0.00081 -0.00058 2.09430 A62 2.09981 0.00000 -0.00004 0.00015 0.00011 2.09993 A63 2.10622 -0.00003 -0.00002 -0.00011 -0.00013 2.10609 A64 2.08482 0.00000 0.00009 -0.00036 -0.00027 2.08455 A65 2.09213 0.00002 -0.00007 0.00047 0.00040 2.09253 A66 2.09848 0.00007 0.00022 -0.00009 0.00014 2.09862 A67 2.14018 -0.00009 -0.00010 -0.00016 -0.00026 2.13992 A68 2.04407 0.00002 -0.00012 0.00023 0.00011 2.04418 A69 2.09305 0.00000 0.00008 -0.00003 0.00006 2.09311 A70 2.08866 -0.00004 -0.00002 -0.00035 -0.00037 2.08830 A71 2.10145 0.00004 -0.00007 0.00037 0.00031 2.10176 A72 2.06946 0.00007 0.00004 0.00034 0.00038 2.06983 A73 2.07585 -0.00001 0.00006 -0.00015 -0.00009 2.07576 A74 2.13788 -0.00006 -0.00010 -0.00019 -0.00029 2.13759 A75 2.06237 0.00003 0.00006 0.00015 0.00021 2.06258 A76 2.10179 -0.00005 -0.00005 -0.00045 -0.00050 2.10129 A77 2.11903 0.00003 -0.00001 0.00030 0.00029 2.11932 A78 2.08147 0.00000 -0.00004 0.00002 -0.00003 2.08144 A79 2.11859 0.00003 0.00000 0.00033 0.00032 2.11892 A80 2.08312 -0.00003 0.00004 -0.00034 -0.00030 2.08282 A81 2.08425 -0.00004 -0.00011 0.00014 0.00003 2.08428 A82 2.05136 0.00003 -0.00002 0.00005 0.00004 2.05140 A83 2.14753 0.00001 0.00012 -0.00018 -0.00006 2.14747 A84 3.13903 0.00016 0.00074 0.00507 0.00581 3.14484 A85 3.14127 0.00009 0.00013 0.00373 0.00385 3.14512 D1 -0.00232 0.00013 0.00064 0.00373 0.00436 0.00204 D2 3.12499 0.00007 0.00081 0.00207 0.00288 3.12788 D3 0.01024 -0.00011 -0.00054 -0.00359 -0.00413 0.00611 D4 -3.11199 -0.00003 -0.00022 -0.00092 -0.00115 -3.11314 D5 1.24536 0.00002 -0.00211 -0.00334 -0.00545 1.23991 D6 -0.86870 -0.00008 -0.00198 -0.00425 -0.00622 -0.87492 D7 -2.96920 -0.00008 -0.00215 -0.00367 -0.00582 -2.97502 D8 0.00648 -0.00004 -0.00011 -0.00084 -0.00095 0.00553 D9 3.08397 -0.00001 -0.00089 0.00043 -0.00046 3.08351 D10 -0.00771 0.00003 0.00008 0.00060 0.00068 -0.00702 D11 -3.14145 -0.00001 0.00033 -0.00160 -0.00127 3.14047 D12 -3.07815 -0.00001 0.00098 -0.00083 0.00014 -3.07801 D13 0.07129 -0.00005 0.00123 -0.00304 -0.00181 0.06948 D14 -1.59323 -0.00006 -0.00112 -0.00126 -0.00237 -1.59560 D15 2.54720 0.00003 -0.00129 0.00010 -0.00119 2.54601 D16 0.50289 0.00000 -0.00118 -0.00052 -0.00170 0.50119 D17 1.47027 -0.00004 -0.00211 0.00028 -0.00183 1.46844 D18 -0.67248 0.00004 -0.00228 0.00164 -0.00064 -0.67312 D19 -2.71680 0.00001 -0.00218 0.00102 -0.00116 -2.71795 D20 -0.00341 0.00004 0.00010 0.00084 0.00095 -0.00246 D21 3.13198 0.00000 -0.00010 0.00002 -0.00008 3.13190 D22 -0.00099 -0.00002 -0.00006 -0.00050 -0.00056 -0.00155 D23 -3.13626 0.00002 0.00015 0.00033 0.00048 -3.13578 D24 0.00516 0.00000 -0.00001 -0.00008 -0.00009 0.00507 D25 3.13854 0.00004 -0.00028 0.00223 0.00195 3.14049 D26 -0.00630 -0.00011 -0.00054 -0.00277 -0.00332 -0.00962 D27 -3.13352 -0.00005 -0.00071 -0.00111 -0.00182 -3.13534 D28 0.01466 0.00002 0.00011 -0.00010 0.00001 0.01468 D29 -3.13765 0.00003 0.00018 0.00064 0.00082 -3.13683 D30 0.93926 -0.00002 0.00263 0.00009 0.00273 0.94198 D31 3.06199 0.00005 0.00223 0.00108 0.00331 3.06530 D32 -1.10463 0.00003 0.00248 0.00029 0.00277 -1.10186 D33 3.06548 -0.00002 0.00308 -0.00073 0.00236 3.06784 D34 -1.09497 0.00005 0.00268 0.00026 0.00294 -1.09203 D35 1.02160 0.00003 0.00293 -0.00053 0.00240 1.02400 D36 -1.12185 -0.00004 0.00267 -0.00029 0.00239 -1.11946 D37 1.00089 0.00003 0.00227 0.00070 0.00297 1.00386 D38 3.11745 0.00001 0.00252 -0.00009 0.00243 3.11988 D39 -1.04034 0.00004 0.00054 0.00249 0.00303 -1.03732 D40 1.09123 0.00005 0.00084 0.00219 0.00303 1.09426 D41 -3.12938 0.00009 0.00071 0.00272 0.00343 -3.12595 D42 3.12958 -0.00009 0.00052 0.00135 0.00187 3.13145 D43 -1.02203 -0.00009 0.00082 0.00105 0.00187 -1.02016 D44 1.04055 -0.00004 0.00069 0.00158 0.00227 1.04282 D45 1.02459 0.00001 0.00057 0.00209 0.00266 1.02725 D46 -3.12702 0.00001 0.00087 0.00179 0.00266 -3.12436 D47 -1.06444 0.00006 0.00074 0.00232 0.00306 -1.06138 D48 -0.03180 0.00000 0.00098 -0.00085 0.00013 -0.03167 D49 -3.13999 0.00001 0.00087 -0.00028 0.00059 -3.13941 D50 2.04041 0.00004 0.00124 -0.00050 0.00074 2.04115 D51 -1.06778 0.00005 0.00112 0.00007 0.00119 -1.06659 D52 -2.13367 0.00002 0.00130 -0.00084 0.00045 -2.13322 D53 1.04132 0.00003 0.00118 -0.00027 0.00091 1.04223 D54 1.00558 0.00009 0.00077 -0.00220 -0.00143 1.00415 D55 3.10260 0.00009 0.00079 -0.00213 -0.00134 3.10126 D56 -1.08960 0.00013 0.00065 -0.00120 -0.00055 -1.09015 D57 -1.13311 -0.00011 0.00082 -0.00268 -0.00186 -1.13498 D58 0.96391 -0.00011 0.00084 -0.00261 -0.00177 0.96214 D59 3.05489 -0.00007 0.00070 -0.00168 -0.00098 3.05391 D60 3.08382 -0.00003 0.00087 -0.00303 -0.00215 3.08166 D61 -1.10235 -0.00003 0.00089 -0.00295 -0.00206 -1.10441 D62 0.98864 0.00001 0.00075 -0.00202 -0.00127 0.98736 D63 2.37854 0.00002 0.00140 -0.00596 -0.00456 2.37398 D64 -0.77872 -0.00004 0.00159 -0.00778 -0.00619 -0.78491 D65 -1.75567 -0.00004 0.00128 -0.00613 -0.00485 -1.76052 D66 1.37026 -0.00010 0.00147 -0.00794 -0.00648 1.36378 D67 0.31888 -0.00003 0.00124 -0.00584 -0.00460 0.31428 D68 -2.83838 -0.00010 0.00142 -0.00766 -0.00623 -2.84461 D69 -0.01610 0.00008 0.00037 0.00289 0.00325 -0.01285 D70 3.13713 0.00007 0.00029 0.00208 0.00237 3.13950 D71 3.10421 -0.00001 0.00002 -0.00004 -0.00003 3.10419 D72 -0.02574 -0.00002 -0.00006 -0.00085 -0.00090 -0.02665 D73 2.82938 0.00000 -0.00062 0.00030 -0.00032 2.82906 D74 -0.31046 0.00000 -0.00061 0.00015 -0.00046 -0.31092 D75 -0.32439 0.00001 -0.00054 0.00114 0.00060 -0.32379 D76 2.81896 0.00001 -0.00053 0.00099 0.00046 2.81941 D77 3.13166 -0.00001 -0.00008 -0.00035 -0.00043 3.13124 D78 -0.02906 -0.00001 0.00009 -0.00097 -0.00089 -0.02994 D79 -0.01167 0.00000 -0.00009 -0.00020 -0.00029 -0.01196 D80 3.11080 -0.00001 0.00008 -0.00082 -0.00074 3.11005 D81 -3.13523 0.00000 0.00002 0.00039 0.00041 -3.13482 D82 0.00042 0.00000 -0.00004 0.00056 0.00052 0.00095 D83 0.00808 0.00000 0.00003 0.00024 0.00027 0.00835 D84 -3.13945 0.00000 -0.00003 0.00041 0.00038 -3.13907 D85 0.00721 0.00000 0.00009 -0.00003 0.00005 0.00727 D86 3.13892 0.00000 0.00013 -0.00020 -0.00008 3.13884 D87 -3.11550 0.00001 -0.00008 0.00059 0.00051 -3.11499 D88 0.01621 0.00001 -0.00004 0.00042 0.00038 0.01658 D89 3.13856 0.00000 0.00003 0.00021 0.00024 3.13880 D90 0.00093 0.00000 -0.00003 0.00023 0.00020 0.00112 D91 0.00683 0.00000 -0.00001 0.00038 0.00037 0.00720 D92 -3.13081 0.00000 -0.00007 0.00039 0.00033 -3.13048 D93 3.14109 0.00000 -0.00008 -0.00017 -0.00026 3.14083 D94 0.00224 0.00000 0.00002 -0.00038 -0.00035 0.00188 D95 -0.00446 0.00000 -0.00003 -0.00019 -0.00021 -0.00468 D96 3.13987 0.00000 0.00008 -0.00039 -0.00031 3.13956 D97 -0.00010 0.00000 0.00003 -0.00005 -0.00002 -0.00012 D98 -3.13573 0.00000 0.00008 -0.00022 -0.00013 -3.13587 D99 3.13874 0.00000 -0.00008 0.00016 0.00008 3.13882 D100 0.00311 0.00000 -0.00002 -0.00001 -0.00004 0.00308 D101 -3.10853 0.00000 0.00006 -0.00002 0.00004 -3.10848 D102 0.02668 -0.00001 0.00018 -0.00086 -0.00068 0.02599 D103 0.00146 -0.00001 0.00017 -0.00056 -0.00039 0.00107 D104 3.13667 -0.00002 0.00028 -0.00141 -0.00112 3.13555 D105 -0.02411 0.00002 0.00026 -0.00061 -0.00035 -0.02446 D106 3.10747 0.00000 -0.00026 -0.00001 -0.00027 3.10720 D107 -3.13329 0.00003 0.00015 -0.00006 0.00009 -3.13320 D108 -0.00171 0.00000 -0.00038 0.00055 0.00017 -0.00153 D109 3.13973 0.00000 -0.00008 0.00029 0.00020 3.13993 D110 -0.00031 0.00001 0.00013 0.00032 0.00045 0.00015 D111 0.00457 0.00001 -0.00020 0.00114 0.00094 0.00551 D112 -3.13547 0.00002 0.00001 0.00117 0.00119 -3.13428 D113 -3.14073 0.00000 -0.00002 0.00001 -0.00001 -3.14074 D114 -0.00016 0.00000 0.00006 -0.00005 0.00001 -0.00015 D115 -0.00070 -0.00001 -0.00023 -0.00003 -0.00026 -0.00096 D116 3.13987 -0.00001 -0.00016 -0.00009 -0.00024 3.13963 D117 0.00049 0.00000 0.00003 0.00000 0.00002 0.00052 D118 3.14112 0.00000 0.00000 0.00019 0.00020 3.14131 D119 -3.14007 0.00000 -0.00005 0.00006 0.00001 -3.14006 D120 0.00056 0.00000 -0.00007 0.00025 0.00018 0.00074 D121 3.13249 -0.00002 -0.00023 0.00033 0.00009 3.13258 D122 0.00073 0.00000 0.00028 -0.00027 0.00001 0.00074 D123 -0.00815 -0.00002 -0.00021 0.00013 -0.00008 -0.00823 D124 -3.13991 0.00000 0.00031 -0.00046 -0.00016 -3.14007 Item Value Threshold Converged? Maximum Force 0.000536 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.031763 0.000006 NO RMS Displacement 0.007147 0.000004 NO Predicted change in Energy=-6.693605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993680 7.917160 6.669211 2 9 0 -2.017124 10.809110 2.838351 3 9 0 2.399997 9.486916 -0.010079 4 8 0 1.073941 8.394458 4.458278 5 7 0 1.120321 11.161521 5.088242 6 7 0 2.142296 10.899308 5.933972 7 7 0 2.719929 12.524880 4.471297 8 7 0 -0.508813 7.358953 6.485379 9 7 0 3.788114 4.287715 11.985407 10 6 0 3.072750 11.741194 5.524570 11 6 0 1.485556 12.125779 4.224755 12 6 0 -0.104366 10.393719 5.142000 13 6 0 -0.064997 9.168450 4.187820 14 6 0 -1.363607 8.316189 4.368471 15 6 0 -1.369952 7.100608 3.430339 16 6 0 -1.496202 7.855772 5.796598 17 6 0 -2.209624 7.230650 8.035676 18 6 0 -0.889917 7.006739 7.763614 19 6 0 2.996641 4.752427 11.276690 20 6 0 0.110719 6.432279 8.682077 21 6 0 -0.108424 6.404167 10.064414 22 6 0 0.832141 5.851310 10.918652 23 6 0 2.017528 5.323248 10.395100 24 6 0 2.252207 5.354643 9.016455 25 6 0 1.302466 5.906321 8.170722 26 6 0 0.056437 9.655172 2.746466 27 6 0 1.181560 9.333718 1.989507 28 6 0 1.303261 9.811756 0.694905 29 6 0 0.339297 10.611566 0.103799 30 6 0 -0.788740 10.938896 0.847891 31 6 0 -0.908642 10.459848 2.141015 32 1 0 4.038303 11.796650 6.006781 33 1 0 0.829273 12.500651 3.452513 34 1 0 0.922162 7.962153 5.317110 35 1 0 -2.219723 8.952528 4.132891 36 1 0 -2.758413 7.014582 8.940072 37 1 0 -1.012057 6.832818 10.483859 38 1 0 0.657482 5.834978 11.988263 39 1 0 3.172214 4.946532 8.613943 40 1 0 1.478483 5.927552 7.101739 41 1 0 1.958211 8.716710 2.420781 42 1 0 0.469862 10.968289 -0.910553 43 1 0 -1.574887 11.561185 0.437309 44 1 0 -0.943368 11.045325 4.895123 45 1 0 -0.213284 10.057447 6.173578 46 1 0 -0.487253 6.483431 3.609881 47 1 0 -2.263512 6.494861 3.598364 48 1 0 -1.363930 7.422846 2.386711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898216 0.000000 3 F 8.727474 5.419659 0.000000 4 O 4.654200 4.243747 4.787286 0.000000 5 N 5.472691 3.876824 5.516770 2.838246 0.000000 6 N 5.984316 5.185728 6.114981 3.097310 1.352201 7 N 7.662065 5.296230 5.423496 4.446328 2.190460 8 N 2.553420 5.242080 7.428350 2.772457 4.366417 9 N 9.350270 12.645078 13.147252 8.993872 10.096396 10 C 7.261888 5.830211 6.013875 4.041393 2.082878 11 C 6.614483 3.990551 5.072832 3.761212 1.344916 12 C 4.100470 3.022911 5.799831 2.419282 1.446467 13 C 4.037352 2.885071 4.878522 1.403349 2.487583 14 C 2.847765 2.997167 5.891266 2.440457 3.844981 15 C 3.713966 3.810809 5.634133 2.950138 5.043918 16 C 1.734261 4.212457 7.180425 2.947358 4.275037 17 C 1.718508 6.313052 9.543245 4.993398 5.935289 18 C 2.540158 6.323515 8.798018 4.087511 5.334875 19 C 8.193190 11.533725 12.254083 7.965671 9.104612 20 C 3.986702 7.604833 9.493428 4.755882 6.025004 21 C 4.705450 8.675405 10.830094 6.065312 6.993177 22 C 6.079670 9.898957 11.623810 6.947121 7.891455 23 C 6.761867 10.172392 11.213839 6.750448 7.940602 24 C 6.292486 9.281560 9.928536 5.604084 7.101538 25 C 4.975428 7.968137 8.997263 4.474963 6.095243 26 C 5.264202 2.374799 3.622033 2.356908 2.980747 27 C 6.429533 3.623381 2.346573 2.643600 3.598163 28 C 7.599048 4.076031 1.343635 4.027940 4.599646 29 C 7.840484 3.615178 2.350381 4.941332 5.075148 30 C 6.919567 2.342584 3.607270 4.793604 4.655605 31 C 5.596178 1.355357 4.064590 3.683230 3.646257 32 H 8.058415 6.905243 6.649926 4.770767 3.124375 33 H 6.780155 3.367563 4.851733 4.234648 2.133913 34 H 4.142948 4.784225 5.734793 0.973405 3.213659 35 H 2.846737 2.272395 6.228290 3.356418 4.116825 36 H 2.454956 7.223500 10.621997 6.056193 6.861361 37 H 4.433302 8.676108 11.349409 6.564886 7.238604 38 H 6.779291 10.752507 12.662276 7.963984 8.729064 39 H 7.115116 9.729158 9.776767 5.793142 7.434172 40 H 4.913845 7.363787 8.006011 3.638291 5.619331 41 H 6.573406 4.511739 2.587948 2.244365 3.714096 42 H 8.874589 4.501635 2.594366 5.984469 6.037051 43 H 7.357206 2.554641 4.505824 5.763041 5.390274 44 H 4.139636 2.332179 6.137404 3.359682 2.075960 45 H 3.543597 3.865563 6.737385 2.713804 2.043389 46 H 4.206810 4.652662 5.519171 2.609431 5.162787 47 H 3.462107 4.387604 6.612228 3.935290 5.953803 48 H 4.608713 3.478135 4.916517 3.343446 5.239032 6 7 8 9 10 6 N 0.000000 7 N 2.261761 0.000000 8 N 4.457190 6.416238 0.000000 9 N 9.112724 11.200614 7.625377 0.000000 10 C 1.319896 1.359423 5.740626 9.889818 0.000000 11 C 2.203851 1.320509 5.640085 11.267863 2.087249 12 C 2.435226 3.601157 3.343359 9.963278 3.472191 13 C 3.304097 4.370560 2.958045 9.973484 4.272161 14 C 4.627596 5.865059 2.475535 10.039250 5.722629 15 C 5.747537 6.872659 3.184583 10.378207 6.757102 16 C 4.745593 6.429056 1.302377 8.885740 6.003817 17 C 6.067571 8.064377 2.304917 7.761062 7.386077 18 C 5.262509 7.370226 1.379558 6.862988 6.567428 19 C 8.188937 10.334456 6.483737 1.159597 9.051826 20 C 5.624387 7.852288 2.463336 5.388356 6.850405 21 C 6.506350 8.760461 3.725778 4.832452 7.695058 22 C 7.214279 9.469354 4.870836 3.510068 8.295009 23 C 7.142106 9.351381 5.080591 2.595453 8.125613 24 C 6.344847 8.502324 4.248156 3.508849 7.324929 25 C 5.535186 7.713642 2.869016 4.832199 6.646937 26 C 4.007353 4.278371 4.423980 11.317819 4.600814 27 C 4.351194 4.325434 5.193258 11.496708 4.676453 28 C 5.416140 4.860980 6.544421 12.812687 5.493586 29 C 6.109379 5.329467 7.212721 13.894533 6.175158 30 C 5.870329 5.287266 6.683983 13.756091 6.117688 31 C 4.887522 4.781329 5.352468 12.532629 5.379756 32 H 2.098897 2.150846 6.371694 9.601597 1.080692 33 H 3.232022 2.147810 6.117663 12.207265 3.146963 34 H 3.239773 4.976530 1.943294 8.135192 4.353070 35 H 5.105003 6.105439 3.316760 10.932364 6.141962 36 H 6.938637 8.963569 3.347358 7.717959 8.246755 37 H 6.869334 9.081750 4.064223 5.636828 8.085317 38 H 8.031597 10.271965 5.827905 3.492118 9.082744 39 H 6.608972 8.648551 4.888816 3.490005 7.464687 40 H 5.150018 7.210073 2.525501 5.645677 6.231178 41 H 4.140064 4.391695 4.944762 10.697972 4.474729 42 H 7.046227 6.037390 8.287637 14.897874 6.984498 43 H 6.668495 5.970529 7.441399 14.663686 6.892978 44 H 3.259118 3.973469 4.038204 10.877699 4.124274 45 H 2.512947 4.194011 2.732476 9.114732 3.748898 46 H 5.640558 6.893995 3.005910 9.656571 6.632023 47 H 6.653221 7.871329 3.487188 10.575262 7.727222 48 H 6.079676 6.859603 4.187408 11.336117 6.941067 11 12 13 14 15 11 C 0.000000 12 C 2.523731 0.000000 13 C 3.339367 1.553478 0.000000 14 C 4.759344 2.549542 1.563768 0.000000 15 C 5.834154 3.921233 2.559815 1.535503 0.000000 16 C 5.440085 2.967639 2.521832 1.506357 2.487045 17 C 7.220786 4.776032 4.812535 3.916955 4.683064 18 C 6.661153 4.354490 4.259083 3.669610 4.360793 19 C 10.314043 8.892404 8.895334 8.912668 9.281504 20 C 7.360287 5.317087 5.264584 4.932539 5.497253 21 C 8.329420 6.336143 6.494421 6.138003 6.788772 22 C 9.198051 7.408119 7.557272 7.334971 7.904731 23 C 9.199488 7.603103 7.592945 7.530606 7.946189 24 C 8.330451 6.779168 6.574973 6.591556 6.882813 25 C 7.367892 5.593664 5.326814 5.231875 5.571298 26 C 3.214284 2.511950 1.526154 2.537775 3.004673 27 C 3.589478 3.565868 2.532548 3.629422 3.684153 28 C 4.224663 4.700718 3.806104 4.779539 4.688176 29 C 4.537514 5.062387 4.350318 5.133816 5.129740 30 C 4.240793 4.382346 3.848819 4.427589 4.662542 31 C 3.584618 3.107595 2.562979 3.124713 3.627624 32 H 3.130569 4.458449 5.201262 6.631614 7.611838 33 H 1.080552 2.857483 3.527599 4.812216 5.830741 34 H 4.341248 2.645172 1.924819 2.499999 3.091269 35 H 4.879247 2.751376 2.166215 1.092411 2.155295 36 H 8.146767 5.734796 5.871757 4.953705 5.682638 37 H 8.569123 6.483778 6.781755 6.302535 7.067668 38 H 10.026561 8.260378 8.513572 8.264529 8.885402 39 H 8.582038 7.243080 6.920599 7.067694 7.220877 40 H 6.833381 5.127635 4.623491 4.610186 4.792579 41 H 3.885805 3.804157 2.723943 3.871484 3.835057 42 H 5.361232 6.106821 5.433131 6.185737 6.098132 43 H 4.902022 5.065523 4.698008 5.101830 5.375591 44 H 2.741613 1.090625 2.189628 2.811075 4.229463 45 H 3.310886 1.090457 2.180720 2.759281 4.195966 46 H 6.008838 4.217149 2.778784 2.168514 1.091924 47 H 6.793755 4.716547 3.511268 2.172586 1.092525 48 H 5.797892 4.243136 2.824598 2.173806 1.092260 16 17 18 19 20 16 C 0.000000 17 C 2.431711 0.000000 18 C 2.226564 1.365935 0.000000 19 C 7.736136 6.614450 5.703417 0.000000 20 C 3.596458 2.537562 1.474738 4.228767 0.000000 21 C 4.716708 3.035439 2.503499 3.720120 1.399883 22 C 5.972811 4.412080 3.775548 2.453732 2.420794 23 C 6.317135 5.203256 4.267564 1.435862 2.792905 24 C 5.538384 4.938549 3.764569 2.454692 2.420554 25 C 4.155643 3.755910 2.486604 3.721389 1.399420 26 C 3.866760 6.244124 5.751657 10.268711 6.754366 27 C 4.883511 7.244252 6.560957 10.513540 7.372621 28 C 6.139230 8.537529 7.914847 11.850677 8.754309 29 C 6.585698 8.991233 8.554444 12.892808 9.544922 30 C 5.873317 8.211836 7.956087 12.702809 9.082570 31 C 4.526558 6.845970 6.598328 11.458031 7.748929 32 H 6.797459 8.000086 7.093453 8.858786 7.166561 33 H 5.698900 7.616639 7.191959 11.222754 8.042996 34 H 2.467733 4.211149 3.190898 7.079718 3.784435 35 H 2.119971 4.265759 4.328582 9.792097 5.698921 36 H 3.490301 1.079716 2.208029 6.610430 2.938972 37 H 4.821954 2.754276 2.728534 4.585441 2.160434 38 H 6.859933 5.078498 4.649207 2.673933 3.403908 39 H 6.180228 5.875012 4.633403 2.675579 3.403651 40 H 3.777589 4.021497 2.685525 4.595209 2.150116 41 H 4.906152 7.148865 6.291399 9.758125 6.916334 42 H 7.651082 10.059057 9.632448 13.912241 10.617105 43 H 6.516000 8.768786 8.653722 13.592286 9.855107 44 H 3.360287 5.100806 4.953915 9.790232 6.060718 45 H 2.575920 3.929830 3.506118 8.030480 4.420337 46 H 2.771828 4.807552 4.205887 8.597317 5.107578 47 H 2.696864 4.498226 4.415664 9.469001 5.611152 48 H 3.439804 5.715150 5.413771 10.255606 6.541210 21 22 23 24 25 21 C 0.000000 22 C 1.385653 0.000000 23 C 2.407781 1.399321 0.000000 24 C 2.787885 2.425205 1.398829 0.000000 25 C 2.413406 2.788431 2.408141 1.386225 0.000000 26 C 8.009281 9.047414 9.006278 7.913830 6.710367 27 C 8.686222 9.590562 9.350760 8.146000 7.068882 28 C 10.069371 10.974155 10.712174 9.487600 8.434469 29 C 10.822039 11.826410 11.691606 10.522827 9.388412 30 C 10.294217 11.398728 11.426279 10.351651 9.128188 31 C 8.936955 10.065578 10.152687 9.128295 7.872800 32 H 7.920771 8.351827 8.077489 7.331284 6.845687 33 H 9.042324 9.997848 10.056171 9.167748 8.122228 34 H 5.101600 5.986738 5.826631 4.717338 3.537538 35 H 6.792252 8.060891 8.386968 7.536055 6.163544 36 H 2.942651 4.261462 5.271369 5.278972 4.279121 37 H 1.084540 2.133885 3.386010 3.872169 3.400884 38 H 2.147506 1.083901 2.156330 3.406687 3.872300 39 H 3.871841 3.406795 2.155861 1.083966 2.147929 40 H 3.394538 3.872002 3.391457 2.143131 1.083586 41 H 8.248877 9.038382 8.666537 7.408970 6.433515 42 H 11.900233 12.893595 12.731047 11.542758 10.430068 43 H 11.019369 12.176000 12.287185 11.259198 10.003116 44 H 6.997074 8.149424 8.471058 7.718868 6.494819 45 H 5.338170 6.426525 6.723869 6.023036 4.849529 46 H 6.466127 7.453758 7.325241 6.165212 4.933297 47 H 6.816336 7.973948 8.117611 7.144755 5.828296 48 H 7.846090 8.949104 8.942978 7.829905 6.547083 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405824 1.385397 0.000000 29 C 2.824604 2.428620 1.385037 0.000000 30 C 2.442715 2.786030 2.381242 1.390426 0.000000 31 C 1.394795 2.379090 2.720987 2.393871 1.384208 32 H 5.574122 5.510491 6.295736 7.066277 7.116898 33 H 3.031919 3.506274 3.880621 3.875901 3.441091 34 H 3.197500 3.608521 4.993100 5.876881 5.635788 35 H 2.756228 4.038333 4.996943 5.053175 4.096901 36 H 7.297729 8.319383 9.607505 10.030644 9.206695 37 H 8.305095 9.122525 10.490872 11.128824 10.476718 38 H 10.018281 10.606176 11.990485 12.812397 12.338939 39 H 8.142889 8.191048 9.480220 10.608515 10.578712 40 H 5.906417 6.150207 7.494349 8.497582 8.328534 41 H 2.145583 1.081612 2.146331 3.402906 3.867536 42 H 3.907555 3.404216 2.147002 1.083148 2.162653 43 H 3.409738 3.868970 3.377957 2.162662 1.083443 44 H 2.747519 3.985915 4.920453 4.978972 4.051583 45 H 3.461166 4.469432 5.690003 6.120017 5.428724 46 H 3.331820 3.678952 4.772921 5.478804 5.250776 47 H 4.011914 4.745107 5.670426 5.994485 5.430423 48 H 2.670233 3.207603 3.960178 4.275583 3.880904 31 32 33 34 35 31 C 0.000000 32 H 6.418992 0.000000 33 H 2.984167 4.161463 0.000000 34 H 4.435979 4.988923 4.907475 0.000000 35 H 2.821085 7.124843 4.727417 3.500666 0.000000 36 H 7.843385 8.812929 8.548786 5.250750 5.211027 37 H 9.097752 8.377947 9.217084 5.631331 6.803412 38 H 10.991382 9.096681 10.831423 7.007083 8.927726 39 H 9.431270 7.380482 9.444281 5.002581 8.074703 40 H 7.130839 6.495993 7.546121 2.762968 5.625057 41 H 3.366845 5.164514 4.081321 3.167251 4.521291 42 H 3.386865 7.827481 4.638282 6.930023 6.060817 43 H 2.135284 7.910902 3.969136 6.557495 4.569270 44 H 2.815866 5.159197 2.709493 3.628253 2.567076 45 H 4.111814 4.596591 3.802679 2.532397 3.067743 46 H 4.259933 7.379437 6.161570 2.662273 3.061279 47 H 4.436288 8.580344 6.756929 3.905835 2.515504 48 H 3.080752 7.837039 5.632954 3.755570 2.474157 36 37 38 39 40 36 H 0.000000 37 H 2.337965 0.000000 38 H 4.727714 2.458918 0.000000 39 H 6.289319 4.956085 4.301075 0.000000 40 H 4.744723 4.296631 4.955879 2.473437 0.000000 41 H 8.224654 8.796861 10.076358 7.351415 5.470001 42 H 11.094520 12.211913 13.884003 11.587938 9.519620 43 H 9.714386 11.117886 13.084244 11.538889 9.245297 44 H 5.991902 6.998850 8.945561 8.243962 6.076686 45 H 4.836341 5.441947 7.238649 6.598366 4.558464 46 H 5.818180 6.902830 8.481049 6.387050 4.045515 47 H 5.389701 7.006454 8.908314 7.556486 5.157325 48 H 6.712510 8.126238 9.939679 8.092413 5.704971 41 42 43 44 45 41 H 0.000000 42 H 4.287491 0.000000 43 H 4.950554 2.519774 0.000000 44 H 4.468106 5.975703 4.531780 0.000000 45 H 4.538332 7.175043 6.084404 1.772956 0.000000 46 H 3.518777 6.439282 6.085371 4.761382 4.406948 47 H 4.913884 6.914710 6.011165 4.912340 4.850482 48 H 3.565370 5.177346 4.579358 4.426212 4.754520 46 47 48 46 H 0.000000 47 H 1.776332 0.000000 48 H 1.774037 1.771582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323080 0.0729867 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5398098004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4973516118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.005625 0.002695 -0.003843 Rot= 1.000000 -0.000108 -0.000044 0.000123 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3659 3552. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265484 A.U. after 9 cycles NFock= 9 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 0.000083030 0.000170643 0.000120209 2 9 0.000029264 0.000034876 -0.000001686 3 9 0.000008809 -0.000003044 0.000007399 4 8 0.000049160 0.000018503 0.000035907 5 7 0.000120024 0.000014607 0.000031219 6 7 0.000008539 -0.000045638 -0.000057051 7 7 0.000010180 0.000001400 -0.000014904 8 7 0.000174463 0.000057732 -0.000022988 9 7 0.000001263 0.000076589 0.000180386 10 6 0.000015269 0.000039716 0.000058575 11 6 -0.000009900 0.000045180 -0.000040118 12 6 -0.000071690 0.000101947 0.000010483 13 6 0.000034806 -0.000076170 0.000068140 14 6 -0.000103193 -0.000048135 -0.000017280 15 6 0.000006388 0.000003949 -0.000040353 16 6 -0.000127237 -0.000105919 -0.000039370 17 6 -0.000054014 -0.000151975 -0.000016244 18 6 -0.000034380 0.000127349 -0.000012374 19 6 0.000015971 -0.000162195 -0.000388343 20 6 -0.000052305 0.000033127 0.000000922 21 6 -0.000045208 0.000009516 0.000127277 22 6 -0.000100923 0.000055487 0.000049249 23 6 -0.000031991 0.000084449 0.000149683 24 6 0.000089721 -0.000025049 -0.000083851 25 6 0.000107939 -0.000053676 -0.000027190 26 6 0.000009177 0.000009761 0.000005986 27 6 -0.000018043 0.000013289 0.000017768 28 6 0.000034934 -0.000015343 -0.000038359 29 6 -0.000049923 0.000033396 0.000038440 30 6 -0.000008686 0.000020142 -0.000015829 31 6 -0.000021394 -0.000075856 -0.000053178 32 1 0.000000145 -0.000009782 0.000005340 33 1 0.000003675 -0.000006624 0.000023502 34 1 -0.000073860 -0.000027430 -0.000038861 35 1 0.000016235 -0.000087900 0.000026827 36 1 -0.000024140 -0.000021121 -0.000003687 37 1 0.000016547 -0.000022456 0.000014735 38 1 -0.000037049 0.000014915 0.000001345 39 1 0.000008434 -0.000002592 -0.000034133 40 1 0.000022726 -0.000015033 0.000005874 41 1 0.000001598 -0.000016092 -0.000002165 42 1 -0.000003618 0.000004797 -0.000008445 43 1 0.000009862 0.000000137 -0.000002244 44 1 -0.000000469 -0.000044418 0.000040215 45 1 -0.000036811 0.000005629 -0.000040803 46 1 0.000002684 -0.000006367 0.000008570 47 1 0.000028205 0.000037221 -0.000003420 48 1 -0.000004214 0.000008453 -0.000025176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388343 RMS 0.000064730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000347812 RMS 0.000045459 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= -3.06D-06 DEPred=-6.69D-06 R= 4.56D-01 Trust test= 4.56D-01 RLast= 2.51D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00294 0.00524 0.00750 0.00861 Eigenvalues --- 0.01094 0.01109 0.01271 0.01509 0.01627 Eigenvalues --- 0.01649 0.01752 0.01796 0.01841 0.01974 Eigenvalues --- 0.02107 0.02107 0.02157 0.02163 0.02191 Eigenvalues --- 0.02192 0.02207 0.02210 0.02217 0.02219 Eigenvalues --- 0.02222 0.02242 0.02250 0.02253 0.02261 Eigenvalues --- 0.02273 0.02279 0.02380 0.02456 0.02481 Eigenvalues --- 0.02533 0.03001 0.03386 0.04387 0.04649 Eigenvalues --- 0.05122 0.05444 0.05459 0.05603 0.05624 Eigenvalues --- 0.05882 0.06861 0.07910 0.09469 0.12619 Eigenvalues --- 0.15556 0.15903 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16058 0.16435 0.17733 Eigenvalues --- 0.18590 0.19149 0.20709 0.21900 0.22054 Eigenvalues --- 0.22362 0.22833 0.23231 0.23506 0.23664 Eigenvalues --- 0.23942 0.24035 0.24542 0.24910 0.24994 Eigenvalues --- 0.24997 0.24999 0.25151 0.25225 0.26032 Eigenvalues --- 0.26974 0.27854 0.28926 0.29299 0.30039 Eigenvalues --- 0.30765 0.32080 0.33123 0.34489 0.34518 Eigenvalues --- 0.34624 0.34672 0.34851 0.34985 0.35198 Eigenvalues --- 0.35397 0.35498 0.35508 0.35557 0.35568 Eigenvalues --- 0.35612 0.35799 0.35895 0.36035 0.36127 Eigenvalues --- 0.38341 0.38718 0.40178 0.41960 0.42592 Eigenvalues --- 0.43171 0.43416 0.43826 0.45839 0.46716 Eigenvalues --- 0.46807 0.46855 0.46988 0.47147 0.47562 Eigenvalues --- 0.47880 0.48217 0.48514 0.50195 0.52052 Eigenvalues --- 0.52548 0.53580 0.54002 0.56050 0.59657 Eigenvalues --- 0.64130 0.64507 1.28190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.53048646D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65839 0.35428 -0.01307 -0.00116 0.00156 Iteration 1 RMS(Cart)= 0.00212080 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27728 0.00001 -0.00007 0.00002 -0.00005 3.27723 R2 3.24751 -0.00003 -0.00009 0.00015 0.00006 3.24757 R3 2.56125 -0.00002 -0.00014 0.00026 0.00013 2.56138 R4 2.53910 0.00000 0.00030 -0.00055 -0.00025 2.53885 R5 2.65195 -0.00002 0.00037 -0.00075 -0.00038 2.65157 R6 1.83947 -0.00001 0.00016 -0.00025 -0.00009 1.83938 R7 2.55529 -0.00001 -0.00006 0.00007 0.00001 2.55530 R8 2.54152 0.00004 -0.00011 0.00024 0.00013 2.54165 R9 2.73343 0.00014 0.00031 -0.00045 -0.00014 2.73329 R10 2.49424 0.00001 -0.00002 0.00006 0.00004 2.49429 R11 2.56894 0.00002 0.00006 -0.00014 -0.00007 2.56886 R12 2.49540 0.00002 0.00008 -0.00016 -0.00008 2.49532 R13 2.46114 0.00005 0.00005 -0.00003 0.00003 2.46116 R14 2.60699 0.00003 0.00002 -0.00004 -0.00001 2.60697 R15 2.19132 0.00008 0.00006 -0.00009 -0.00004 2.19129 R16 2.04221 0.00000 -0.00003 0.00005 0.00002 2.04223 R17 2.04195 -0.00002 -0.00004 0.00006 0.00002 2.04196 R18 2.93565 0.00009 0.00001 0.00010 0.00012 2.93576 R19 2.06098 -0.00003 -0.00009 0.00015 0.00006 2.06105 R20 2.06066 -0.00004 -0.00005 0.00007 0.00002 2.06068 R21 2.95509 0.00004 0.00000 0.00004 0.00004 2.95514 R22 2.88401 0.00005 -0.00007 0.00019 0.00012 2.88413 R23 2.90168 0.00001 0.00003 -0.00002 0.00000 2.90168 R24 2.84660 0.00000 -0.00006 0.00013 0.00007 2.84667 R25 2.06436 -0.00007 -0.00007 0.00005 -0.00002 2.06434 R26 2.06344 0.00001 0.00002 -0.00001 0.00000 2.06344 R27 2.06457 -0.00004 -0.00002 -0.00001 -0.00003 2.06454 R28 2.06407 0.00003 -0.00002 0.00007 0.00005 2.06412 R29 2.58124 0.00001 0.00001 -0.00001 0.00000 2.58124 R30 2.04037 0.00001 0.00000 0.00001 0.00001 2.04038 R31 2.78685 0.00000 0.00004 -0.00009 -0.00005 2.78680 R32 2.71339 -0.00008 -0.00006 0.00005 -0.00001 2.71338 R33 2.64540 0.00010 0.00006 -0.00004 0.00002 2.64542 R34 2.64452 0.00014 0.00007 -0.00002 0.00005 2.64457 R35 2.61850 -0.00006 0.00005 -0.00015 -0.00010 2.61840 R36 2.04948 -0.00002 -0.00004 0.00006 0.00002 2.04951 R37 2.64433 0.00014 0.00003 0.00006 0.00009 2.64443 R38 2.04828 0.00001 -0.00003 0.00006 0.00004 2.04831 R39 2.64340 0.00006 0.00004 -0.00004 0.00000 2.64340 R40 2.61959 -0.00007 0.00003 -0.00012 -0.00009 2.61950 R41 2.04840 0.00002 -0.00002 0.00007 0.00005 2.04845 R42 2.04768 0.00000 -0.00001 0.00002 0.00001 2.04769 R43 2.63359 0.00000 0.00002 -0.00006 -0.00004 2.63355 R44 2.63578 0.00002 0.00001 0.00001 0.00002 2.63581 R45 2.61802 0.00003 -0.00006 0.00015 0.00009 2.61811 R46 2.04395 0.00001 0.00002 -0.00003 -0.00001 2.04394 R47 2.61734 0.00004 -0.00001 0.00003 0.00002 2.61736 R48 2.62752 -0.00003 -0.00001 0.00002 0.00000 2.62753 R49 2.04685 0.00001 0.00000 0.00000 0.00000 2.04685 R50 2.61577 0.00000 0.00004 -0.00010 -0.00005 2.61572 R51 2.04741 -0.00001 -0.00002 0.00003 0.00001 2.04742 A1 1.56279 0.00002 -0.00008 0.00020 0.00012 1.56291 A2 1.86339 -0.00009 -0.00001 -0.00029 -0.00029 1.86310 A3 1.91277 -0.00001 0.00028 -0.00052 -0.00023 1.91254 A4 2.11032 -0.00002 -0.00018 0.00045 0.00027 2.11059 A5 2.25798 0.00003 -0.00012 0.00014 0.00002 2.25800 A6 1.78759 0.00002 -0.00045 0.00081 0.00036 1.78795 A7 1.78547 0.00000 -0.00039 0.00071 0.00032 1.78579 A8 1.95841 -0.00007 -0.00011 0.00013 0.00003 1.95843 A9 2.00984 -0.00001 0.00050 -0.00089 -0.00040 2.00944 A10 2.12253 0.00000 -0.00027 0.00045 0.00018 2.12271 A11 2.15079 0.00002 -0.00022 0.00045 0.00022 2.15101 A12 1.92909 -0.00001 0.00006 -0.00011 -0.00005 1.92904 A13 2.14438 -0.00001 0.00005 -0.00007 -0.00001 2.14436 A14 2.20970 0.00001 -0.00011 0.00018 0.00006 2.20977 A15 1.95453 0.00005 0.00011 0.00004 0.00015 1.95468 A16 1.90264 0.00001 -0.00015 0.00044 0.00029 1.90292 A17 1.85815 0.00000 -0.00004 0.00002 -0.00002 1.85813 A18 1.93017 0.00000 0.00033 -0.00053 -0.00020 1.92997 A19 1.91810 -0.00005 -0.00022 0.00011 -0.00011 1.91799 A20 1.89816 -0.00001 -0.00006 -0.00005 -0.00011 1.89805 A21 1.91474 0.00001 -0.00030 0.00050 0.00020 1.91494 A22 1.92956 -0.00006 0.00001 -0.00022 -0.00021 1.92936 A23 1.86851 0.00001 0.00007 -0.00015 -0.00009 1.86842 A24 1.91544 0.00002 -0.00008 0.00025 0.00017 1.91561 A25 1.90770 0.00000 0.00023 -0.00025 -0.00002 1.90768 A26 1.92729 0.00002 0.00007 -0.00014 -0.00007 1.92722 A27 1.94368 -0.00004 0.00018 -0.00051 -0.00032 1.94336 A28 1.92752 -0.00013 -0.00028 0.00017 -0.00011 1.92741 A29 1.88433 0.00009 0.00014 0.00002 0.00016 1.88450 A30 1.91442 0.00014 0.00002 0.00014 0.00016 1.91458 A31 1.90302 -0.00004 -0.00002 0.00002 0.00000 1.90302 A32 1.88968 -0.00001 -0.00004 0.00017 0.00013 1.88981 A33 1.92161 0.00000 0.00027 -0.00056 -0.00029 1.92132 A34 1.92660 -0.00002 -0.00017 0.00031 0.00013 1.92673 A35 1.92856 0.00000 -0.00002 0.00008 0.00006 1.92862 A36 1.89916 0.00001 -0.00007 0.00014 0.00007 1.89923 A37 1.89589 0.00000 0.00010 -0.00018 -0.00008 1.89581 A38 1.89128 0.00000 -0.00010 0.00022 0.00011 1.89140 A39 1.98453 0.00001 0.00012 -0.00022 -0.00009 1.98444 A40 2.14387 0.00010 -0.00001 0.00043 0.00041 2.14428 A41 2.15467 -0.00011 -0.00010 -0.00019 -0.00030 2.15437 A42 1.92614 -0.00003 0.00009 -0.00025 -0.00016 1.92598 A43 2.11073 0.00000 -0.00012 0.00019 0.00007 2.11080 A44 2.24606 0.00003 0.00005 0.00006 0.00011 2.24617 A45 1.99281 0.00006 -0.00004 0.00013 0.00009 1.99290 A46 2.08181 -0.00004 0.00003 -0.00013 -0.00010 2.08171 A47 2.20851 -0.00002 0.00000 0.00000 0.00000 2.20851 A48 2.11367 0.00000 -0.00004 0.00007 0.00003 2.11370 A49 2.09054 -0.00004 0.00000 -0.00007 -0.00007 2.09047 A50 2.07898 0.00004 0.00004 0.00000 0.00003 2.07901 A51 2.10658 -0.00004 -0.00003 -0.00001 -0.00004 2.10654 A52 2.09948 0.00004 0.00008 -0.00004 0.00003 2.09951 A53 2.07697 0.00000 -0.00005 0.00005 0.00001 2.07697 A54 2.08854 -0.00003 -0.00008 0.00013 0.00004 2.08858 A55 2.10017 -0.00003 -0.00009 0.00010 0.00000 2.10017 A56 2.09443 0.00006 0.00018 -0.00022 -0.00005 2.09438 A57 2.09203 0.00004 -0.00003 0.00018 0.00015 2.09218 A58 2.09398 -0.00012 -0.00015 0.00005 -0.00010 2.09388 A59 2.09717 0.00008 0.00018 -0.00023 -0.00005 2.09712 A60 2.08896 -0.00006 -0.00015 0.00019 0.00004 2.08900 A61 2.09430 0.00006 0.00018 -0.00024 -0.00006 2.09424 A62 2.09993 0.00000 -0.00004 0.00005 0.00002 2.09995 A63 2.10609 0.00000 0.00004 -0.00007 -0.00003 2.10607 A64 2.08455 0.00003 0.00008 -0.00007 0.00001 2.08456 A65 2.09253 -0.00003 -0.00012 0.00014 0.00002 2.09254 A66 2.09862 -0.00001 -0.00005 0.00004 -0.00001 2.09861 A67 2.13992 0.00003 0.00009 -0.00009 0.00000 2.13992 A68 2.04418 -0.00003 -0.00004 0.00005 0.00001 2.04419 A69 2.09311 0.00001 -0.00002 0.00004 0.00002 2.09313 A70 2.08830 0.00000 0.00012 -0.00024 -0.00012 2.08817 A71 2.10176 -0.00001 -0.00010 0.00020 0.00010 2.10186 A72 2.06983 -0.00001 -0.00012 0.00021 0.00009 2.06992 A73 2.07576 0.00002 0.00003 -0.00003 0.00000 2.07576 A74 2.13759 -0.00002 0.00009 -0.00018 -0.00009 2.13750 A75 2.06258 0.00001 -0.00007 0.00013 0.00007 2.06264 A76 2.10129 0.00000 0.00016 -0.00029 -0.00013 2.10116 A77 2.11932 -0.00001 -0.00009 0.00016 0.00007 2.11938 A78 2.08144 -0.00001 0.00001 -0.00003 -0.00002 2.08142 A79 2.11892 0.00000 -0.00010 0.00019 0.00009 2.11900 A80 2.08282 0.00001 0.00009 -0.00016 -0.00006 2.08276 A81 2.08428 0.00000 0.00000 0.00002 0.00001 2.08429 A82 2.05140 -0.00003 -0.00001 -0.00002 -0.00003 2.05137 A83 2.14747 0.00003 0.00002 -0.00001 0.00001 2.14748 A84 3.14484 -0.00035 -0.00206 -0.00819 -0.01025 3.13458 A85 3.14512 -0.00016 -0.00132 -0.00267 -0.00399 3.14113 D1 0.00204 -0.00011 -0.00152 -0.00041 -0.00193 0.00011 D2 3.12788 -0.00005 -0.00094 0.00080 -0.00014 3.12774 D3 0.00611 0.00011 0.00143 0.00056 0.00199 0.00810 D4 -3.11314 0.00004 0.00041 0.00058 0.00099 -3.11215 D5 1.23991 0.00003 0.00172 -0.00103 0.00069 1.24061 D6 -0.87492 0.00004 0.00201 -0.00153 0.00048 -0.87444 D7 -2.97502 0.00005 0.00187 -0.00114 0.00073 -2.97429 D8 0.00553 0.00002 0.00033 -0.00022 0.00011 0.00564 D9 3.08351 0.00003 0.00016 0.00081 0.00097 3.08448 D10 -0.00702 -0.00001 -0.00023 0.00023 -0.00001 -0.00703 D11 3.14047 0.00000 0.00040 -0.00081 -0.00041 3.14005 D12 -3.07801 -0.00002 -0.00004 -0.00093 -0.00097 -3.07898 D13 0.06948 -0.00001 0.00059 -0.00196 -0.00138 0.06811 D14 -1.59560 0.00004 0.00077 0.00000 0.00078 -1.59483 D15 2.54601 0.00000 0.00038 0.00035 0.00073 2.54675 D16 0.50119 0.00001 0.00055 0.00018 0.00072 0.50191 D17 1.46844 0.00005 0.00058 0.00124 0.00182 1.47026 D18 -0.67312 0.00000 0.00019 0.00158 0.00177 -0.67135 D19 -2.71795 0.00002 0.00035 0.00141 0.00176 -2.71619 D20 -0.00246 -0.00002 -0.00033 0.00015 -0.00018 -0.00264 D21 3.13190 0.00000 0.00003 -0.00007 -0.00004 3.13186 D22 -0.00155 0.00002 0.00020 -0.00002 0.00017 -0.00138 D23 -3.13578 -0.00001 -0.00016 0.00020 0.00003 -3.13575 D24 0.00507 0.00000 0.00003 -0.00012 -0.00009 0.00498 D25 3.14049 -0.00002 -0.00063 0.00096 0.00033 3.14082 D26 -0.00962 0.00007 0.00117 0.00013 0.00130 -0.00832 D27 -3.13534 0.00001 0.00058 -0.00109 -0.00051 -3.13585 D28 0.01468 0.00001 -0.00003 0.00033 0.00030 0.01497 D29 -3.13683 -0.00001 -0.00030 -0.00009 -0.00039 -3.13722 D30 0.94198 0.00000 -0.00094 -0.00081 -0.00175 0.94023 D31 3.06530 -0.00006 -0.00117 -0.00060 -0.00177 3.06353 D32 -1.10186 -0.00002 -0.00098 -0.00077 -0.00175 -1.10361 D33 3.06784 0.00005 -0.00082 -0.00060 -0.00142 3.06641 D34 -1.09203 -0.00001 -0.00105 -0.00039 -0.00144 -1.09347 D35 1.02400 0.00003 -0.00086 -0.00056 -0.00142 1.02257 D36 -1.11946 0.00000 -0.00082 -0.00094 -0.00176 -1.12122 D37 1.00386 -0.00005 -0.00105 -0.00072 -0.00177 1.00209 D38 3.11988 -0.00002 -0.00086 -0.00089 -0.00176 3.11813 D39 -1.03732 -0.00003 -0.00100 0.00128 0.00028 -1.03704 D40 1.09426 0.00002 -0.00104 0.00123 0.00019 1.09445 D41 -3.12595 -0.00001 -0.00117 0.00154 0.00038 -3.12557 D42 3.13145 -0.00001 -0.00058 0.00062 0.00005 3.13150 D43 -1.02016 0.00004 -0.00062 0.00057 -0.00004 -1.02020 D44 1.04282 0.00001 -0.00075 0.00089 0.00014 1.04296 D45 1.02725 -0.00004 -0.00086 0.00086 0.00000 1.02725 D46 -3.12436 0.00001 -0.00090 0.00081 -0.00009 -3.12445 D47 -1.06138 -0.00002 -0.00103 0.00113 0.00010 -1.06128 D48 -0.03167 -0.00001 -0.00028 0.00115 0.00087 -0.03080 D49 -3.13941 -0.00002 -0.00046 0.00132 0.00086 -3.13855 D50 2.04115 0.00000 -0.00048 0.00152 0.00105 2.04220 D51 -1.06659 0.00000 -0.00065 0.00169 0.00104 -1.06555 D52 -2.13322 0.00004 -0.00038 0.00158 0.00121 -2.13201 D53 1.04223 0.00003 -0.00055 0.00175 0.00120 1.04343 D54 1.00415 -0.00005 0.00041 -0.00086 -0.00044 1.00371 D55 3.10126 -0.00005 0.00038 -0.00085 -0.00046 3.10080 D56 -1.09015 -0.00005 0.00013 -0.00033 -0.00020 -1.09034 D57 -1.13498 0.00005 0.00063 -0.00083 -0.00020 -1.13518 D58 0.96214 0.00005 0.00060 -0.00082 -0.00022 0.96192 D59 3.05391 0.00005 0.00034 -0.00030 0.00005 3.05396 D60 3.08166 0.00001 0.00068 -0.00113 -0.00045 3.08122 D61 -1.10441 0.00001 0.00066 -0.00112 -0.00046 -1.10487 D62 0.98736 0.00000 0.00040 -0.00060 -0.00020 0.98717 D63 2.37398 -0.00001 0.00151 -0.00488 -0.00337 2.37060 D64 -0.78491 0.00006 0.00215 -0.00355 -0.00140 -0.78632 D65 -1.76052 -0.00005 0.00156 -0.00531 -0.00374 -1.76426 D66 1.36378 0.00001 0.00221 -0.00398 -0.00177 1.36201 D67 0.31428 -0.00003 0.00152 -0.00510 -0.00358 0.31070 D68 -2.84461 0.00003 0.00216 -0.00378 -0.00161 -2.84622 D69 -0.01285 -0.00009 -0.00111 -0.00062 -0.00173 -0.01458 D70 3.13950 -0.00007 -0.00081 -0.00017 -0.00099 3.13852 D71 3.10419 -0.00002 0.00001 -0.00064 -0.00063 3.10356 D72 -0.02665 0.00001 0.00030 -0.00019 0.00012 -0.02653 D73 2.82906 0.00002 0.00011 0.00110 0.00121 2.83027 D74 -0.31092 0.00002 0.00015 0.00100 0.00115 -0.30977 D75 -0.32379 0.00000 -0.00020 0.00063 0.00043 -0.32336 D76 2.81941 0.00000 -0.00016 0.00053 0.00037 2.81979 D77 3.13124 0.00000 0.00014 -0.00024 -0.00011 3.13113 D78 -0.02994 0.00001 0.00028 -0.00043 -0.00015 -0.03009 D79 -0.01196 0.00000 0.00009 -0.00015 -0.00005 -0.01201 D80 3.11005 0.00001 0.00024 -0.00033 -0.00009 3.10996 D81 -3.13482 0.00000 -0.00013 0.00022 0.00009 -3.13473 D82 0.00095 0.00000 -0.00016 0.00029 0.00012 0.00107 D83 0.00835 0.00000 -0.00009 0.00012 0.00004 0.00838 D84 -3.13907 0.00000 -0.00012 0.00019 0.00007 -3.13900 D85 0.00727 0.00000 -0.00002 -0.00001 -0.00003 0.00724 D86 3.13884 0.00000 0.00002 0.00004 0.00006 3.13891 D87 -3.11499 -0.00001 -0.00016 0.00017 0.00001 -3.11498 D88 0.01658 0.00000 -0.00012 0.00022 0.00010 0.01669 D89 3.13880 0.00001 -0.00008 0.00038 0.00031 3.13911 D90 0.00112 0.00000 -0.00006 0.00020 0.00013 0.00126 D91 0.00720 0.00000 -0.00012 0.00033 0.00021 0.00741 D92 -3.13048 0.00000 -0.00010 0.00014 0.00004 -3.13044 D93 3.14083 -0.00001 0.00008 -0.00041 -0.00032 3.14051 D94 0.00188 -0.00001 0.00011 -0.00036 -0.00025 0.00163 D95 -0.00468 0.00000 0.00007 -0.00022 -0.00015 -0.00483 D96 3.13956 0.00000 0.00010 -0.00017 -0.00008 3.13948 D97 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00006 D98 -3.13587 0.00000 0.00004 -0.00001 0.00003 -3.13583 D99 3.13882 0.00000 -0.00002 0.00001 -0.00001 3.13881 D100 0.00308 0.00000 0.00001 -0.00005 -0.00004 0.00303 D101 -3.10848 0.00000 -0.00002 0.00002 -0.00001 -3.10849 D102 0.02599 0.00000 0.00020 -0.00037 -0.00017 0.02583 D103 0.00107 0.00001 0.00015 -0.00015 0.00000 0.00107 D104 3.13555 0.00001 0.00037 -0.00053 -0.00016 3.13538 D105 -0.02446 0.00003 0.00007 0.00055 0.00063 -0.02384 D106 3.10720 -0.00001 0.00010 -0.00025 -0.00015 3.10705 D107 -3.13320 0.00002 -0.00010 0.00072 0.00062 -3.13257 D108 -0.00153 -0.00001 -0.00007 -0.00009 -0.00016 -0.00169 D109 3.13993 0.00000 -0.00007 0.00006 -0.00001 3.13992 D110 0.00015 0.00000 -0.00016 0.00033 0.00017 0.00031 D111 0.00551 -0.00001 -0.00029 0.00045 0.00016 0.00567 D112 -3.13428 0.00000 -0.00038 0.00072 0.00033 -3.13395 D113 -3.14074 0.00000 -0.00001 0.00000 -0.00001 -3.14074 D114 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D115 -0.00096 -0.00001 0.00008 -0.00026 -0.00018 -0.00114 D116 3.13963 0.00000 0.00009 -0.00023 -0.00015 3.13948 D117 0.00052 0.00000 0.00000 0.00002 0.00002 0.00054 D118 3.14131 0.00000 -0.00004 -0.00001 -0.00006 3.14126 D119 -3.14006 0.00000 0.00000 0.00000 -0.00001 -3.14007 D120 0.00074 -0.00001 -0.00005 -0.00004 -0.00009 0.00065 D121 3.13258 -0.00002 0.00002 -0.00064 -0.00062 3.13196 D122 0.00074 0.00001 -0.00001 0.00015 0.00014 0.00089 D123 -0.00823 -0.00002 0.00007 -0.00061 -0.00054 -0.00877 D124 -3.14007 0.00001 0.00004 0.00018 0.00022 -3.13985 Item Value Threshold Converged? Maximum Force 0.000348 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.011425 0.000006 NO RMS Displacement 0.002121 0.000004 NO Predicted change in Energy=-3.060977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992517 7.921357 6.671079 2 9 0 -2.016698 10.810664 2.837820 3 9 0 2.398836 9.484116 -0.011001 4 8 0 1.073403 8.395404 4.458345 5 7 0 1.119517 11.161736 5.088960 6 7 0 2.140497 10.899019 5.935742 7 7 0 2.719972 12.525593 4.475372 8 7 0 -0.508877 7.358858 6.484978 9 7 0 3.783895 4.289899 11.991453 10 6 0 3.071599 11.741290 5.528535 11 6 0 1.485974 12.126763 4.226744 12 6 0 -0.105616 10.394671 5.141045 13 6 0 -0.065570 9.168846 4.187507 14 6 0 -1.363779 8.315948 4.368227 15 6 0 -1.368743 7.100023 3.430530 16 6 0 -1.496325 7.856143 5.796593 17 6 0 -2.208669 7.232793 8.036670 18 6 0 -0.889317 7.007858 7.763737 19 6 0 2.997692 4.749797 11.273816 20 6 0 0.111464 6.432644 8.681527 21 6 0 -0.106972 6.404237 10.063983 22 6 0 0.833699 5.850550 10.917476 23 6 0 2.018514 5.321871 10.393120 24 6 0 2.252486 5.353691 9.014365 25 6 0 1.302655 5.906176 8.169336 26 6 0 0.055918 9.654874 2.745858 27 6 0 1.180723 9.332437 1.988885 28 6 0 1.302529 9.809819 0.694001 29 6 0 0.338966 10.610071 0.102815 30 6 0 -0.788779 10.938372 0.846925 31 6 0 -0.908812 10.459832 2.140194 32 1 0 4.036483 11.796417 6.012146 33 1 0 0.830879 12.502023 3.453671 34 1 0 0.921170 7.963081 5.317034 35 1 0 -2.220275 8.951525 4.132021 36 1 0 -2.757108 7.017293 8.941422 37 1 0 -1.010103 6.833338 10.484077 38 1 0 0.659606 5.833917 11.987195 39 1 0 3.172076 4.945168 8.611250 40 1 0 1.478131 5.927701 7.100263 41 1 0 1.957085 8.715300 2.420487 42 1 0 0.469704 10.966331 -0.911679 43 1 0 -1.574592 11.561082 0.436327 44 1 0 -0.944083 11.046418 4.892573 45 1 0 -0.216370 10.058878 6.172594 46 1 0 -0.485321 6.484040 3.610614 47 1 0 -2.261619 6.493303 3.598582 48 1 0 -1.362694 7.421837 2.386743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898387 0.000000 3 F 8.726918 5.419636 0.000000 4 O 4.653238 4.243620 4.787183 0.000000 5 N 5.469185 3.876432 5.519118 2.837674 0.000000 6 N 5.979550 5.185286 6.118206 3.096688 1.352205 7 N 7.658502 5.297037 5.429664 4.446340 2.190446 8 N 2.553333 5.243114 7.427601 2.772233 4.366053 9 N 9.349525 12.647380 13.151318 8.997202 10.097795 10 C 7.257465 5.830675 6.019460 4.041416 2.083202 11 C 6.611891 3.991233 5.076946 3.761236 1.344985 12 C 4.097863 3.021609 5.800428 2.419346 1.446394 13 C 4.036258 2.885155 4.878541 1.403149 2.487701 14 C 2.848090 2.998676 5.890630 2.440142 3.845091 15 C 3.716502 3.813136 5.632291 2.949322 5.043743 16 C 1.734234 4.213587 7.179884 2.947069 4.274380 17 C 1.718539 6.313957 9.542671 4.992802 5.933162 18 C 2.540045 6.324316 8.797179 4.086951 5.333343 19 C 8.193082 11.534481 12.252327 7.965173 9.104557 20 C 3.986586 7.605593 9.492292 4.755315 6.023871 21 C 4.705297 8.676467 10.829129 6.064751 6.992062 22 C 6.079478 9.899916 11.622567 6.946518 7.890627 23 C 6.761757 10.173119 11.212256 6.749918 7.940172 24 C 6.292373 9.281928 9.926684 5.603532 7.101113 25 C 4.975362 7.968511 8.995620 4.474401 6.094520 26 C 5.263592 2.374878 3.621974 2.356726 2.981946 27 C 6.428843 3.623444 2.346562 2.643441 3.600076 28 C 7.598630 4.076140 1.343503 4.027823 4.601830 29 C 7.840284 3.615196 2.350275 4.941133 5.076932 30 C 6.919509 2.342596 3.607185 4.793409 4.656860 31 C 5.595945 1.355425 4.064504 3.683051 3.647192 32 H 8.053392 6.905726 6.656345 4.770852 3.124705 33 H 6.778833 3.368778 4.854915 4.234680 2.133976 34 H 4.141512 4.783962 5.734545 0.973357 3.212904 35 H 2.846826 2.274378 6.227718 3.356199 4.117642 36 H 2.455036 7.224390 10.621433 6.055574 6.859015 37 H 4.433137 8.677419 11.348751 6.564335 7.237237 38 H 6.779121 10.753681 12.661184 7.963417 8.728277 39 H 7.115066 9.729332 9.774619 5.792683 7.434060 40 H 4.913813 7.363802 8.004116 3.637732 5.618636 41 H 6.572400 4.511725 2.588118 2.244124 3.715820 42 H 8.874517 4.501685 2.594172 5.984253 6.038883 43 H 7.357326 2.554556 4.505777 5.762815 5.391168 44 H 4.138257 2.329826 6.136850 3.359565 2.076129 45 H 3.538994 3.863558 6.738435 2.714648 2.043319 46 H 4.209318 4.654245 5.516785 2.607984 5.161575 47 H 3.466091 4.390712 6.610136 3.934406 5.953787 48 H 4.611006 3.480709 4.914395 3.342744 5.239293 6 7 8 9 10 6 N 0.000000 7 N 2.261463 0.000000 8 N 4.455736 6.415539 0.000000 9 N 9.113334 11.200449 7.626772 0.000000 10 C 1.319920 1.359384 5.739364 9.889383 0.000000 11 C 2.203731 1.320466 5.640211 11.268877 2.087452 12 C 2.435351 3.601097 3.344389 9.966174 3.472496 13 C 3.304020 4.371482 2.958201 9.976175 4.272897 14 C 4.627019 5.865971 2.475381 10.040975 5.722924 15 C 5.746584 6.873580 3.183711 10.379589 6.757191 16 C 4.743937 6.428574 1.302391 8.886794 6.002679 17 C 6.063857 8.061518 2.304981 7.759623 7.382311 18 C 5.259513 7.367884 1.379551 6.862929 6.564325 19 C 8.187965 10.332424 6.483533 1.159578 9.049569 20 C 5.621817 7.849847 2.463234 5.388294 6.847298 21 C 6.503581 8.757579 3.725870 4.829534 7.691407 22 C 7.211965 9.466517 4.870785 3.506097 8.291544 23 C 7.140566 9.349086 5.080413 2.595419 8.122938 24 C 6.343590 8.500423 4.247778 3.512822 7.322799 25 C 5.533481 7.711734 2.868622 4.835026 6.644664 26 C 4.008581 4.281289 4.423992 11.320856 4.603342 27 C 4.353507 4.329913 5.192746 11.500219 4.680502 28 C 5.418893 4.866553 6.543991 12.816361 5.498446 29 C 6.111631 5.334573 7.212574 13.897907 6.179431 30 C 5.871819 5.291146 6.684228 13.759071 6.120838 31 C 4.888491 4.784192 5.352863 12.535424 5.382068 32 H 2.099030 2.150948 6.369914 9.600194 1.080704 33 H 3.231933 2.147813 6.118490 12.208726 3.147157 34 H 3.238717 4.976002 1.942733 8.138508 4.352463 35 H 5.105142 6.107200 3.316908 10.933960 6.143042 36 H 6.934583 8.960211 3.347436 7.715315 8.242437 37 H 6.866105 9.078533 4.064504 5.632378 8.081193 38 H 8.029220 10.268939 5.827966 3.484995 9.079045 39 H 6.608392 8.647123 4.888389 3.497065 7.463277 40 H 5.148674 7.208635 2.524873 5.650015 6.229550 41 H 4.142377 4.395780 4.943783 10.701626 4.478695 42 H 7.048634 6.042791 8.287461 14.901322 6.989046 43 H 6.669616 5.973897 7.441815 14.666438 6.895661 44 H 3.259533 3.973325 4.040205 10.881103 4.124681 45 H 2.513316 4.193728 2.733725 9.118243 3.749142 46 H 5.638544 6.893626 3.004634 9.658101 6.630896 47 H 6.652163 7.872327 3.486053 10.575608 7.727179 48 H 6.079353 6.861404 4.186705 11.337851 6.942008 11 12 13 14 15 11 C 0.000000 12 C 2.523737 0.000000 13 C 3.340374 1.553539 0.000000 14 C 4.760612 2.549767 1.563791 0.000000 15 C 5.835366 3.921232 2.559552 1.535505 0.000000 16 C 5.440289 2.967818 2.521787 1.506392 2.487217 17 C 7.219202 4.775453 4.812196 3.917210 4.683976 18 C 6.659994 4.354676 4.258855 3.669564 4.360622 19 C 10.313397 8.894157 8.895355 8.912184 9.279357 20 C 7.359169 5.317876 5.264443 4.932315 5.496306 21 C 8.328154 6.337104 6.494440 6.138065 6.788143 22 C 9.196859 7.409353 7.557265 7.334832 7.903562 23 C 9.198606 7.604573 7.592908 7.530189 7.944369 24 C 8.329668 6.780467 6.574751 6.590822 6.880566 25 C 7.367045 5.594673 5.326539 5.231185 5.569373 26 C 3.216881 2.512034 1.526216 2.537783 3.004281 27 C 3.592972 3.566387 2.532577 3.628913 3.682634 28 C 4.228730 4.701183 3.806196 4.779204 4.686927 29 C 4.541230 5.062391 4.350343 5.133817 5.129367 30 C 4.243813 4.381984 3.848862 4.428013 4.663078 31 C 3.587109 3.107165 2.563044 3.125279 3.628337 32 H 3.130796 4.458778 5.201949 6.631664 7.611658 33 H 1.080561 2.857479 3.528768 4.814163 5.832709 34 H 4.340966 2.645353 1.924410 2.499148 3.089899 35 H 4.881331 2.751832 2.166348 1.092400 2.155286 36 H 8.144852 5.734105 5.871393 4.953986 5.683689 37 H 8.567670 6.484534 6.781853 6.302923 7.067692 38 H 10.025337 8.261707 8.513680 8.264576 8.884466 39 H 8.581500 7.244493 6.920355 7.066780 7.218192 40 H 6.832683 5.128413 4.623006 4.609143 4.790196 41 H 3.888777 3.804794 2.723820 3.870570 3.832812 42 H 5.364960 6.106820 5.433154 6.185757 6.097787 43 H 4.904520 5.064856 4.698010 5.102468 5.376679 44 H 2.741469 1.090659 2.189561 2.811859 4.229886 45 H 3.310659 1.090467 2.180703 2.758640 4.195439 46 H 6.008822 4.216566 2.777981 2.168306 1.091925 47 H 6.795213 4.716801 3.511125 2.172672 1.092509 48 H 5.799728 4.243131 2.824416 2.173871 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431860 0.000000 18 C 2.226589 1.365935 0.000000 19 C 7.735991 6.614423 5.703362 0.000000 20 C 3.596412 2.537538 1.474711 4.228741 0.000000 21 C 4.716880 3.035397 2.503509 3.720189 1.399895 22 C 5.972844 4.411989 3.775476 2.453875 2.420728 23 C 6.317016 5.203226 4.267516 1.435857 2.792885 24 C 5.538042 4.938504 3.764475 2.454616 2.420516 25 C 4.155306 3.755917 2.486555 3.721312 1.399444 26 C 3.866766 6.243999 5.751458 10.268393 6.754112 27 C 4.883100 7.243768 6.560308 10.512465 7.371809 28 C 6.138965 8.537234 7.914313 11.849469 8.753544 29 C 6.585706 8.991246 8.554200 12.891971 9.544473 30 C 5.873667 8.212176 7.956213 12.702594 9.082566 31 C 4.526989 6.846301 6.598541 11.458112 7.749081 32 H 6.795896 7.995454 7.089561 8.855457 7.162502 33 H 5.699945 7.616267 7.191773 11.222601 8.042724 34 H 2.466921 4.210182 3.190089 7.079576 3.783871 35 H 2.120086 4.266199 4.328816 9.792188 5.699103 36 H 3.490442 1.079723 2.208093 6.610547 2.939059 37 H 4.822349 2.754256 2.728607 4.585549 2.160476 38 H 6.860101 5.078435 4.649182 2.674112 3.403876 39 H 6.179809 5.875014 4.633345 2.675413 3.403655 40 H 3.777014 4.021520 2.685470 4.595114 2.150149 41 H 4.905333 7.147926 6.290285 9.756512 6.915017 42 H 7.651108 10.059122 9.632200 13.911230 10.616603 43 H 6.516529 8.769342 8.654039 13.592298 9.855303 44 H 3.361559 5.101790 4.955456 9.793125 6.062777 45 H 2.575210 3.928204 3.506183 8.033617 4.421741 46 H 2.771876 4.808381 4.205476 8.594397 5.106168 47 H 2.697083 4.499586 4.415483 9.466223 5.609949 48 H 3.439993 5.716038 5.413642 10.253431 6.540333 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407807 1.399371 0.000000 24 C 2.787900 2.425213 1.398829 0.000000 25 C 2.413462 2.788421 2.408129 1.386179 0.000000 26 C 8.009253 9.047274 9.005960 7.913234 6.709784 27 C 8.685604 9.589770 9.349743 8.144720 7.067680 28 C 10.068826 10.973380 10.711080 9.486198 8.433212 29 C 10.821865 11.826018 11.690865 10.521730 9.387443 30 C 10.294532 11.398875 11.426103 10.351088 9.127693 31 C 8.937407 10.065908 10.152767 9.128018 7.872542 32 H 7.915883 8.347061 8.073715 7.328348 6.842677 33 H 9.042057 9.997524 10.055895 9.167384 8.121901 34 H 5.101039 5.986267 5.826389 4.717157 3.537233 35 H 6.792857 8.061340 8.387079 7.535734 6.163205 36 H 2.942653 4.261452 5.271476 5.279103 4.279296 37 H 1.084552 2.133849 3.386049 3.872196 3.400957 38 H 2.147475 1.083920 2.156362 3.406700 3.872309 39 H 3.871881 3.406817 2.155846 1.083991 2.147920 40 H 3.394594 3.871997 3.391453 2.143105 1.083592 41 H 8.247689 9.037014 8.664988 7.407220 6.431852 42 H 11.900017 12.893123 12.730170 11.541507 10.428988 43 H 11.019924 12.176392 12.287225 11.258817 10.002797 44 H 6.999577 8.152117 8.473691 7.721034 6.496699 45 H 5.339595 6.428575 6.726573 6.025753 4.851737 46 H 6.464943 7.451937 7.322720 6.162289 4.930794 47 H 6.815559 7.972473 8.115266 7.141888 5.825852 48 H 7.845531 8.947988 8.941169 7.827651 6.545204 26 27 28 29 30 26 C 0.000000 27 C 1.393614 0.000000 28 C 2.405860 1.385445 0.000000 29 C 2.824569 2.428614 1.385048 0.000000 30 C 2.442709 2.786043 2.381299 1.390428 0.000000 31 C 1.394808 2.379090 2.721033 2.393832 1.384179 32 H 5.576715 5.514816 6.301091 7.071014 7.120316 33 H 3.034440 3.509169 3.884095 3.879394 3.444332 34 H 3.197151 3.608196 4.992826 5.876530 5.635437 35 H 2.756302 4.037934 4.996679 5.053216 4.097389 36 H 7.297599 8.318904 9.607227 10.030688 9.207065 37 H 8.305269 9.122143 10.490629 11.128985 10.477355 38 H 10.018306 10.605536 11.989886 12.812218 12.339322 39 H 8.142150 8.189587 9.478548 10.607125 10.577883 40 H 5.905536 6.148729 7.492789 8.496268 8.327661 41 H 2.145484 1.081608 2.146432 3.402950 3.867546 42 H 3.907520 3.404178 2.146933 1.083149 2.162695 43 H 3.409711 3.868987 3.378039 2.162720 1.083449 44 H 2.746776 3.985465 4.919801 4.977790 4.050069 45 H 3.461197 4.470235 5.690700 6.120002 5.428067 46 H 3.330905 3.676829 4.771147 5.477977 5.250822 47 H 4.011689 4.743577 5.669129 5.994265 5.431345 48 H 2.669808 3.205878 3.958693 4.275139 3.881551 31 32 33 34 35 31 C 0.000000 32 H 6.421403 0.000000 33 H 2.987020 4.161679 0.000000 34 H 4.435641 4.988268 4.907369 0.000000 35 H 2.821755 7.125679 4.730300 3.499993 0.000000 36 H 7.843722 8.807586 8.548177 5.249803 5.211504 37 H 9.098467 8.372476 9.216822 5.630672 6.804399 38 H 10.991926 9.091529 10.831159 7.006625 8.928434 39 H 9.430787 7.378493 9.443934 5.002623 8.074146 40 H 7.130217 6.493920 7.545746 2.762768 5.624249 41 H 3.366797 5.168868 4.083513 3.166850 4.520563 42 H 3.386853 7.832644 4.641668 6.929661 6.060886 43 H 2.135223 7.913868 3.971905 6.557114 4.569994 44 H 2.814412 5.159649 2.709191 3.628539 2.568206 45 H 4.111021 4.596906 3.802398 2.533445 3.066888 46 H 4.260094 7.378036 6.162235 2.660385 3.061113 47 H 4.437380 8.579883 6.759383 3.904289 2.515775 48 H 3.081592 7.837832 5.635459 3.754409 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.337873 0.000000 38 H 4.727689 2.458888 0.000000 39 H 6.289510 4.956136 4.301091 0.000000 40 H 4.744926 4.296706 4.955893 2.473439 0.000000 41 H 8.223712 8.795878 10.075104 7.349534 5.468127 42 H 11.094629 12.212072 13.883755 11.586345 9.518190 43 H 9.714988 11.118790 13.084900 11.538221 9.244574 44 H 5.992836 7.001380 8.948499 8.246003 6.078016 45 H 4.834562 5.442702 7.240663 6.601412 4.560540 46 H 5.819182 6.902311 8.479423 6.383654 4.042562 47 H 5.391290 7.006565 8.907141 7.553052 5.154358 48 H 6.713558 8.126344 9.938805 8.089655 5.702631 41 42 43 44 45 41 H 0.000000 42 H 4.287513 0.000000 43 H 4.950567 2.519920 0.000000 44 H 4.467896 5.974491 4.529961 0.000000 45 H 4.539539 7.175033 6.083268 1.772923 0.000000 46 H 3.515718 6.438489 6.085965 4.761215 4.406307 47 H 4.911481 6.914518 6.012841 4.913366 4.849939 48 H 3.563021 5.176940 4.580652 4.426285 4.754021 46 47 48 46 H 0.000000 47 H 1.776363 0.000000 48 H 1.774009 1.771665 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323149 0.0729755 0.0655003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5192637744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4768115919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.003833 0.000083 0.001060 Rot= 1.000000 0.000020 -0.000038 0.000090 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2895 1494. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265477 A.U. after 8 cycles NFock= 8 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 -0.000000003 0.000008914 0.000042294 2 9 0.000039018 -0.000031082 -0.000032073 3 9 0.000092686 -0.000031183 -0.000038824 4 8 0.000128001 0.000000730 0.000070172 5 7 0.000269737 0.000142376 -0.000021666 6 7 -0.000022477 -0.000122318 0.000076831 7 7 0.000082885 0.000115499 -0.000088400 8 7 0.000145899 0.000013982 -0.000026715 9 7 0.000205741 -0.000161262 -0.000116567 10 6 -0.000174722 -0.000028179 -0.000016819 11 6 -0.000028710 -0.000030797 -0.000026567 12 6 -0.000120716 0.000004696 0.000048338 13 6 -0.000012326 0.000022848 -0.000034592 14 6 -0.000142260 -0.000030632 -0.000032556 15 6 0.000023813 -0.000002359 -0.000026314 16 6 -0.000073240 0.000048011 0.000020088 17 6 -0.000009107 0.000007564 -0.000018325 18 6 -0.000038016 0.000019807 -0.000039030 19 6 -0.000396005 0.000300738 0.000284589 20 6 -0.000030435 0.000005345 -0.000017762 21 6 -0.000037555 0.000034067 0.000084288 22 6 -0.000029500 -0.000009783 0.000169520 23 6 0.000162415 -0.000118265 -0.000253444 24 6 0.000061281 -0.000028416 -0.000064134 25 6 0.000079907 -0.000018971 -0.000056806 26 6 -0.000016785 0.000045512 0.000034290 27 6 -0.000006928 0.000019744 -0.000009749 28 6 -0.000058757 0.000016301 0.000047984 29 6 -0.000047573 0.000011490 0.000022034 30 6 -0.000014839 0.000021458 -0.000027770 31 6 -0.000013840 -0.000019437 0.000002388 32 1 -0.000015339 -0.000014075 -0.000002587 33 1 0.000002065 0.000003413 0.000036939 34 1 -0.000024599 -0.000081683 0.000018981 35 1 0.000004630 -0.000060504 0.000028744 36 1 -0.000016179 0.000004002 -0.000002567 37 1 0.000026567 -0.000029420 0.000013820 38 1 -0.000032698 0.000009589 -0.000009822 39 1 -0.000010285 0.000000445 -0.000036373 40 1 0.000013244 -0.000012895 0.000010893 41 1 0.000007267 -0.000023845 -0.000017531 42 1 -0.000012432 0.000009841 -0.000009255 43 1 0.000018448 0.000000459 -0.000008439 44 1 0.000054429 -0.000038316 0.000060291 45 1 -0.000030063 0.000006073 -0.000034603 46 1 -0.000008560 -0.000025756 -0.000001699 47 1 0.000020424 0.000037865 -0.000001176 48 1 -0.000014508 0.000008408 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396005 RMS 0.000079675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000535590 RMS 0.000051219 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 6.94D-08 DEPred=-3.06D-06 R=-2.27D-02 Trust test=-2.27D-02 RLast= 1.55D-02 DXMaxT set to 1.26D-01 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00292 0.00415 0.00718 0.00879 Eigenvalues --- 0.01092 0.01109 0.01235 0.01557 0.01614 Eigenvalues --- 0.01686 0.01737 0.01796 0.01948 0.02097 Eigenvalues --- 0.02107 0.02157 0.02163 0.02189 0.02192 Eigenvalues --- 0.02198 0.02208 0.02212 0.02218 0.02221 Eigenvalues --- 0.02236 0.02243 0.02252 0.02257 0.02273 Eigenvalues --- 0.02278 0.02356 0.02416 0.02458 0.02525 Eigenvalues --- 0.02624 0.02996 0.04317 0.04524 0.05060 Eigenvalues --- 0.05372 0.05443 0.05577 0.05613 0.05878 Eigenvalues --- 0.06834 0.07306 0.08141 0.09456 0.12568 Eigenvalues --- 0.15336 0.15911 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16024 0.16073 0.16386 0.17848 Eigenvalues --- 0.18607 0.19273 0.20733 0.21895 0.22147 Eigenvalues --- 0.22303 0.22800 0.23247 0.23431 0.23633 Eigenvalues --- 0.23967 0.24203 0.24528 0.24873 0.24995 Eigenvalues --- 0.24998 0.25037 0.25154 0.25724 0.26129 Eigenvalues --- 0.26812 0.27912 0.28938 0.29316 0.30304 Eigenvalues --- 0.30824 0.32637 0.33165 0.34460 0.34517 Eigenvalues --- 0.34626 0.34644 0.34847 0.34991 0.35227 Eigenvalues --- 0.35384 0.35481 0.35506 0.35559 0.35568 Eigenvalues --- 0.35613 0.35811 0.35901 0.36043 0.36205 Eigenvalues --- 0.37544 0.38651 0.40243 0.41966 0.42592 Eigenvalues --- 0.43022 0.43436 0.43810 0.45851 0.46733 Eigenvalues --- 0.46809 0.46876 0.47057 0.47153 0.47554 Eigenvalues --- 0.47896 0.48209 0.48609 0.50232 0.52118 Eigenvalues --- 0.52227 0.53596 0.54023 0.55830 0.59640 Eigenvalues --- 0.63772 0.64681 1.28362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.67873966D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38788 0.41912 0.18419 0.00497 0.00385 Iteration 1 RMS(Cart)= 0.00169246 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000394 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 3.27723 0.00000 -0.00001 -0.00009 -0.00010 3.27712 R2 3.24757 -0.00004 -0.00010 0.00004 -0.00005 3.24751 R3 2.56138 -0.00006 -0.00017 0.00012 -0.00005 2.56133 R4 2.53885 0.00010 0.00035 -0.00022 0.00012 2.53898 R5 2.65157 0.00015 0.00046 -0.00034 0.00012 2.65169 R6 1.83938 0.00006 0.00016 -0.00005 0.00011 1.83949 R7 2.55530 -0.00008 -0.00003 -0.00003 -0.00006 2.55524 R8 2.54165 0.00001 -0.00016 0.00013 -0.00003 2.54162 R9 2.73329 0.00013 0.00030 -0.00010 0.00020 2.73348 R10 2.49429 -0.00002 -0.00004 0.00005 0.00001 2.49430 R11 2.56886 0.00007 0.00009 -0.00006 0.00003 2.56889 R12 2.49532 -0.00001 0.00012 -0.00007 0.00006 2.49537 R13 2.46116 0.00005 0.00002 0.00006 0.00008 2.46124 R14 2.60697 0.00001 0.00003 -0.00001 0.00002 2.60699 R15 2.19129 0.00013 0.00006 -0.00002 0.00004 2.19133 R16 2.04223 -0.00002 -0.00003 0.00002 -0.00001 2.04223 R17 2.04196 -0.00003 -0.00004 0.00000 -0.00003 2.04193 R18 2.93576 0.00005 -0.00005 0.00015 0.00010 2.93586 R19 2.06105 -0.00008 -0.00010 0.00002 -0.00008 2.06097 R20 2.06068 -0.00003 -0.00005 0.00001 -0.00005 2.06064 R21 2.95514 0.00006 0.00001 0.00010 0.00011 2.95525 R22 2.88413 0.00004 -0.00012 0.00017 0.00005 2.88418 R23 2.90168 0.00001 0.00001 0.00001 0.00002 2.90170 R24 2.84667 -0.00004 -0.00005 0.00006 0.00000 2.84667 R25 2.06434 -0.00005 -0.00004 -0.00004 -0.00007 2.06426 R26 2.06344 0.00001 0.00001 0.00001 0.00002 2.06346 R27 2.06454 -0.00004 0.00000 -0.00006 -0.00005 2.06449 R28 2.06412 0.00000 -0.00004 0.00006 0.00001 2.06414 R29 2.58124 0.00002 0.00000 0.00001 0.00001 2.58126 R30 2.04038 0.00001 -0.00001 0.00002 0.00001 2.04039 R31 2.78680 0.00003 0.00006 -0.00004 0.00002 2.78682 R32 2.71338 -0.00008 -0.00004 -0.00005 -0.00009 2.71329 R33 2.64542 0.00011 0.00004 0.00008 0.00011 2.64553 R34 2.64457 0.00011 0.00003 0.00010 0.00012 2.64469 R35 2.61840 -0.00002 0.00009 -0.00013 -0.00004 2.61836 R36 2.04951 -0.00003 -0.00004 0.00001 -0.00003 2.04947 R37 2.64443 0.00008 -0.00003 0.00013 0.00010 2.64453 R38 2.04831 0.00000 -0.00004 0.00004 0.00000 2.04831 R39 2.64340 0.00008 0.00003 0.00004 0.00008 2.64348 R40 2.61950 -0.00002 0.00007 -0.00010 -0.00003 2.61947 R41 2.04845 0.00000 -0.00004 0.00005 0.00001 2.04846 R42 2.04769 -0.00001 -0.00001 0.00001 -0.00001 2.04768 R43 2.63355 0.00002 0.00004 -0.00003 0.00001 2.63355 R44 2.63581 0.00000 -0.00001 0.00002 0.00002 2.63582 R45 2.61811 0.00000 -0.00009 0.00010 0.00001 2.61812 R46 2.04394 0.00001 0.00002 0.00000 0.00001 2.04396 R47 2.61736 0.00004 -0.00002 0.00003 0.00002 2.61738 R48 2.62753 -0.00004 -0.00001 -0.00001 -0.00002 2.62751 R49 2.04685 0.00001 0.00000 0.00001 0.00001 2.04686 R50 2.61572 0.00002 0.00006 -0.00006 0.00000 2.61572 R51 2.04742 -0.00001 -0.00002 0.00001 -0.00001 2.04741 A1 1.56291 -0.00002 -0.00010 0.00012 0.00002 1.56293 A2 1.86310 0.00002 0.00012 -0.00029 -0.00017 1.86293 A3 1.91254 0.00010 0.00030 -0.00018 0.00012 1.91265 A4 2.11059 -0.00009 -0.00026 0.00030 0.00005 2.11064 A5 2.25800 -0.00001 -0.00008 -0.00005 -0.00013 2.25787 A6 1.78795 -0.00012 -0.00045 0.00031 -0.00014 1.78781 A7 1.78579 -0.00012 -0.00040 0.00028 -0.00012 1.78566 A8 1.95843 -0.00008 -0.00007 -0.00002 -0.00009 1.95834 A9 2.00944 0.00013 0.00050 -0.00035 0.00015 2.00959 A10 2.12271 -0.00008 -0.00025 0.00013 -0.00012 2.12259 A11 2.15101 -0.00005 -0.00025 0.00022 -0.00003 2.15098 A12 1.92904 0.00000 0.00006 -0.00006 0.00000 1.92904 A13 2.14436 -0.00001 0.00003 -0.00003 0.00000 2.14437 A14 2.20977 0.00001 -0.00010 0.00009 0.00000 2.20976 A15 1.95468 -0.00003 -0.00002 0.00010 0.00007 1.95475 A16 1.90292 0.00000 -0.00026 0.00025 -0.00001 1.90291 A17 1.85813 0.00003 0.00000 0.00009 0.00009 1.85822 A18 1.92997 0.00005 0.00033 -0.00015 0.00018 1.93015 A19 1.91799 -0.00002 -0.00007 -0.00011 -0.00018 1.91781 A20 1.89805 -0.00002 0.00002 -0.00017 -0.00016 1.89789 A21 1.91494 -0.00003 -0.00029 0.00015 -0.00015 1.91480 A22 1.92936 0.00000 0.00015 -0.00018 -0.00003 1.92933 A23 1.86842 0.00002 0.00007 0.00000 0.00008 1.86850 A24 1.91561 0.00000 -0.00014 0.00016 0.00002 1.91563 A25 1.90768 0.00002 0.00013 0.00000 0.00013 1.90781 A26 1.92722 -0.00001 0.00008 -0.00013 -0.00005 1.92718 A27 1.94336 0.00001 0.00030 -0.00034 -0.00004 1.94332 A28 1.92741 -0.00012 -0.00003 -0.00023 -0.00026 1.92715 A29 1.88450 0.00006 -0.00003 0.00024 0.00021 1.88471 A30 1.91458 0.00010 -0.00007 0.00025 0.00018 1.91476 A31 1.90302 -0.00004 -0.00004 -0.00003 -0.00007 1.90295 A32 1.88981 0.00000 -0.00013 0.00012 -0.00001 1.88980 A33 1.92132 0.00004 0.00035 -0.00025 0.00010 1.92141 A34 1.92673 -0.00003 -0.00020 0.00009 -0.00011 1.92663 A35 1.92862 -0.00001 -0.00005 0.00005 0.00000 1.92862 A36 1.89923 0.00000 -0.00009 0.00006 -0.00002 1.89921 A37 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2.13750 0.00000 0.00011 -0.00009 0.00002 2.13753 A75 2.06264 0.00000 -0.00008 0.00007 -0.00002 2.06263 A76 2.10116 0.00001 0.00018 -0.00012 0.00007 2.10123 A77 2.11938 -0.00002 -0.00010 0.00005 -0.00005 2.11933 A78 2.08142 -0.00001 0.00002 -0.00004 -0.00002 2.08140 A79 2.11900 -0.00001 -0.00012 0.00008 -0.00004 2.11896 A80 2.08276 0.00002 0.00010 -0.00004 0.00006 2.08282 A81 2.08429 -0.00002 -0.00002 -0.00002 -0.00004 2.08425 A82 2.05137 -0.00001 0.00001 -0.00003 -0.00001 2.05135 A83 2.14748 0.00003 0.00001 0.00004 0.00005 2.14754 A84 3.13458 0.00054 0.00518 0.00218 0.00737 3.14195 A85 3.14113 0.00011 0.00172 -0.00097 0.00075 3.14188 D1 0.00011 -0.00001 0.00038 -0.00147 -0.00109 -0.00097 D2 3.12774 0.00000 -0.00049 0.00028 -0.00021 3.12752 D3 0.00810 0.00001 -0.00045 0.00150 0.00105 0.00915 D4 -3.11215 0.00000 -0.00041 0.00081 0.00040 -3.11174 D5 1.24061 0.00003 0.00072 0.00153 0.00225 1.24285 D6 -0.87444 0.00004 0.00099 0.00135 0.00234 -0.87211 D7 -2.97429 0.00004 0.00076 0.00161 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-0.00832 0.00001 -0.00020 0.00101 0.00080 -0.00751 D27 -3.13585 0.00000 0.00069 -0.00077 -0.00008 -3.13593 D28 0.01497 -0.00001 -0.00016 0.00020 0.00004 0.01501 D29 -3.13722 0.00000 0.00010 -0.00028 -0.00018 -3.13740 D30 0.94023 0.00002 0.00058 -0.00095 -0.00037 0.93986 D31 3.06353 -0.00001 0.00049 -0.00098 -0.00049 3.06305 D32 -1.10361 0.00000 0.00058 -0.00104 -0.00045 -1.10407 D33 3.06641 0.00002 0.00046 -0.00067 -0.00021 3.06620 D34 -1.09347 0.00000 0.00037 -0.00070 -0.00033 -1.09379 D35 1.02257 0.00000 0.00046 -0.00076 -0.00029 1.02228 D36 -1.12122 0.00001 0.00065 -0.00105 -0.00041 -1.12163 D37 1.00209 -0.00001 0.00056 -0.00109 -0.00053 1.00156 D38 3.11813 -0.00001 0.00065 -0.00114 -0.00049 3.11763 D39 -1.03704 -0.00003 -0.00087 0.00047 -0.00040 -1.03744 D40 1.09445 0.00001 -0.00078 0.00040 -0.00039 1.09406 D41 -3.12557 -0.00003 -0.00098 0.00056 -0.00042 -3.12600 D42 3.13150 0.00000 -0.00052 0.00030 -0.00021 3.13128 D43 -1.02020 0.00005 -0.00043 0.00023 -0.00020 -1.02040 D44 1.04296 0.00001 -0.00062 0.00039 -0.00024 1.04272 D45 1.02725 -0.00001 -0.00063 0.00028 -0.00035 1.02690 D46 -3.12445 0.00003 -0.00054 0.00021 -0.00034 -3.12479 D47 -1.06128 -0.00001 -0.00074 0.00036 -0.00038 -1.06166 D48 -0.03080 0.00000 -0.00049 -0.00015 -0.00064 -0.03145 D49 -3.13855 -0.00002 -0.00059 -0.00050 -0.00109 -3.13964 D50 2.04220 -0.00001 -0.00073 0.00002 -0.00070 2.04149 D51 -1.06555 -0.00003 -0.00082 -0.00032 -0.00115 -1.06670 D52 -2.13201 -0.00001 -0.00077 0.00014 -0.00063 -2.13264 D53 1.04343 -0.00002 -0.00087 -0.00020 -0.00107 1.04236 D54 1.00371 -0.00004 0.00062 -0.00038 0.00024 1.00395 D55 3.10080 -0.00004 0.00061 -0.00040 0.00021 3.10101 D56 -1.09034 -0.00006 0.00028 -0.00017 0.00011 -1.09023 D57 -1.13518 0.00005 0.00051 -0.00003 0.00048 -1.13470 D58 0.96192 0.00005 0.00050 -0.00006 0.00045 0.96236 D59 3.05396 0.00003 0.00017 0.00017 0.00035 3.05430 D60 3.08122 0.00002 0.00074 -0.00030 0.00044 3.08165 D61 -1.10487 0.00002 0.00073 -0.00033 0.00040 -1.10447 D62 0.98717 0.00000 0.00040 -0.00010 0.00030 0.98747 D63 2.37060 0.00000 0.00300 -0.00377 -0.00077 2.36983 D64 -0.78632 0.00002 0.00203 -0.00185 0.00019 -0.78613 D65 -1.76426 0.00000 0.00331 -0.00418 -0.00088 -1.76514 D66 1.36201 0.00001 0.00234 -0.00226 0.00008 1.36209 D67 0.31070 0.00000 0.00313 -0.00400 -0.00087 0.30982 D68 -2.84622 0.00002 0.00216 -0.00208 0.00009 -2.84614 D69 -0.01458 -0.00001 0.00045 -0.00129 -0.00085 -0.01543 D70 3.13852 -0.00001 0.00015 -0.00077 -0.00062 3.13790 D71 3.10356 0.00000 0.00040 -0.00054 -0.00014 3.10341 D72 -0.02653 0.00000 0.00010 -0.00001 0.00009 -0.02644 D73 2.83027 0.00000 -0.00069 0.00137 0.00069 2.83095 D74 -0.30977 0.00001 -0.00062 0.00135 0.00073 -0.30904 D75 -0.32336 0.00001 -0.00038 0.00083 0.00044 -0.32292 D76 2.81979 0.00001 -0.00032 0.00080 0.00048 2.82027 D77 3.13113 0.00000 0.00016 -0.00010 0.00006 3.13119 D78 -0.03009 0.00001 0.00028 -0.00007 0.00021 -0.02988 D79 -0.01201 0.00000 0.00009 -0.00007 0.00002 -0.01199 D80 3.10996 0.00001 0.00022 -0.00005 0.00017 3.11013 D81 -3.13473 0.00000 -0.00014 0.00006 -0.00008 -3.13481 D82 0.00107 0.00000 -0.00019 0.00008 -0.00011 0.00096 D83 0.00838 0.00000 -0.00008 0.00004 -0.00004 0.00834 D84 -3.13900 0.00000 -0.00013 0.00005 -0.00008 -3.13908 D85 0.00724 0.00000 0.00001 0.00002 0.00003 0.00727 D86 3.13891 0.00000 -0.00002 0.00009 0.00007 3.13898 D87 -3.11498 0.00000 -0.00011 0.00000 -0.00012 -3.11510 D88 0.01669 0.00000 -0.00014 0.00006 -0.00008 0.01661 D89 3.13911 -0.00001 -0.00024 0.00018 -0.00006 3.13905 D90 0.00126 -0.00001 -0.00013 0.00006 -0.00007 0.00119 D91 0.00741 -0.00001 -0.00021 0.00011 -0.00010 0.00731 D92 -3.13044 0.00000 -0.00009 -0.00001 -0.00011 -3.13055 D93 3.14051 0.00001 0.00025 -0.00021 0.00005 3.14055 D94 0.00163 0.00001 0.00023 -0.00016 0.00007 0.00170 D95 -0.00483 0.00000 0.00014 -0.00009 0.00005 -0.00478 D96 3.13948 0.00000 0.00012 -0.00004 0.00008 3.13956 D97 -0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00005 D98 -3.13583 0.00000 0.00001 0.00003 0.00004 -3.13580 D99 3.13881 0.00000 -0.00001 -0.00001 -0.00002 3.13879 D100 0.00303 0.00000 0.00003 -0.00002 0.00001 0.00304 D101 -3.10849 0.00000 -0.00001 -0.00015 -0.00016 -3.10865 D102 0.02583 0.00000 0.00025 -0.00028 -0.00003 0.02579 D103 0.00107 0.00001 0.00008 0.00017 0.00026 0.00133 D104 3.13538 0.00002 0.00034 0.00005 0.00039 3.13577 D105 -0.02384 0.00000 -0.00029 0.00059 0.00030 -0.02353 D106 3.10705 0.00000 0.00014 0.00002 0.00017 3.10722 D107 -3.13257 -0.00002 -0.00038 0.00026 -0.00013 -3.13270 D108 -0.00169 -0.00001 0.00005 -0.00031 -0.00026 -0.00195 D109 3.13992 0.00000 -0.00004 -0.00006 -0.00010 3.13982 D110 0.00031 -0.00001 -0.00019 0.00009 -0.00010 0.00021 D111 0.00567 -0.00001 -0.00030 0.00007 -0.00023 0.00543 D112 -3.13395 -0.00001 -0.00045 0.00022 -0.00023 -3.13418 D113 -3.14074 0.00000 0.00001 -0.00007 -0.00006 -3.14081 D114 -0.00012 0.00000 -0.00001 0.00004 0.00003 -0.00009 D115 -0.00114 0.00000 0.00015 -0.00022 -0.00006 -0.00120 D116 3.13948 0.00000 0.00014 -0.00011 0.00003 3.13951 D117 0.00054 0.00000 -0.00002 0.00008 0.00006 0.00061 D118 3.14126 0.00000 -0.00001 0.00006 0.00005 3.14130 D119 -3.14007 0.00000 0.00000 -0.00003 -0.00003 -3.14010 D120 0.00065 0.00000 0.00001 -0.00006 -0.00004 0.00060 D121 3.13196 0.00001 0.00034 -0.00037 -0.00003 3.13193 D122 0.00089 0.00000 -0.00008 0.00019 0.00010 0.00099 D123 -0.00877 0.00001 0.00033 -0.00035 -0.00002 -0.00879 D124 -3.13985 0.00000 -0.00009 0.00021 0.00012 -3.13973 Item Value Threshold Converged? Maximum Force 0.000536 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.014382 0.000006 NO RMS Displacement 0.001693 0.000004 NO Predicted change in Energy=-2.532877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992767 7.923140 6.671839 2 9 0 -2.017329 10.808894 2.836143 3 9 0 2.400565 9.483632 -0.009605 4 8 0 1.072727 8.395231 4.459310 5 7 0 1.119585 11.161441 5.089807 6 7 0 2.140330 10.897543 5.936454 7 7 0 2.720229 12.525918 4.478061 8 7 0 -0.509429 7.359504 6.484835 9 7 0 3.789012 4.288565 11.983842 10 6 0 3.071469 11.740360 5.530439 11 6 0 1.486230 12.127417 4.228759 12 6 0 -0.106045 10.394920 5.141101 13 6 0 -0.066005 9.168888 4.187744 14 6 0 -1.364509 8.316278 4.368201 15 6 0 -1.369547 7.100381 3.430449 16 6 0 -1.497117 7.856676 5.796630 17 6 0 -2.208943 7.233592 8.036910 18 6 0 -0.889629 7.008691 7.763726 19 6 0 2.997979 4.750812 11.273020 20 6 0 0.111314 6.433416 8.681318 21 6 0 -0.107180 6.404455 10.063814 22 6 0 0.833651 5.850793 10.917115 23 6 0 2.018681 5.322755 10.392451 24 6 0 2.252753 5.355061 9.013683 25 6 0 1.302721 5.907506 8.168880 26 6 0 0.056078 9.654474 2.745968 27 6 0 1.181412 9.332240 1.989690 28 6 0 1.303615 9.809081 0.694639 29 6 0 0.339904 10.608490 0.102537 30 6 0 -0.788457 10.936420 0.845858 31 6 0 -0.908872 10.458420 2.139294 32 1 0 4.036261 11.794779 6.014305 33 1 0 0.831212 12.503755 3.456169 34 1 0 0.918967 7.961560 5.317112 35 1 0 -2.220915 8.951881 4.131920 36 1 0 -2.757313 7.018136 8.941721 37 1 0 -1.010488 6.832942 10.484110 38 1 0 0.659440 5.833696 11.986806 39 1 0 3.172447 4.946980 8.610344 40 1 0 1.478236 5.929380 7.099826 41 1 0 1.957840 8.715587 2.421882 42 1 0 0.470911 10.964345 -0.912069 43 1 0 -1.574411 11.558433 0.434488 44 1 0 -0.944004 11.047089 4.892214 45 1 0 -0.217722 10.059166 6.172538 46 1 0 -0.486451 6.483990 3.610794 47 1 0 -2.262710 6.494060 3.598219 48 1 0 -1.363091 7.422233 2.386669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898124 0.000000 3 F 8.727248 5.419630 0.000000 4 O 4.652568 4.243687 4.787377 0.000000 5 N 5.468168 3.878597 5.519054 2.837541 0.000000 6 N 5.978005 5.187091 6.117392 3.095690 1.352174 7 N 7.657450 5.299860 5.431099 4.447155 2.190454 8 N 2.553356 5.242614 7.426825 2.771046 4.365148 9 N 9.349868 12.645500 13.143792 8.992302 10.094057 10 C 7.255957 5.832900 6.019553 4.041309 2.083064 11 C 6.611051 3.994096 5.078320 3.762093 1.344968 12 C 4.097074 3.022782 5.800286 2.419317 1.446498 13 C 4.035908 2.885153 4.878603 1.403211 2.487892 14 C 2.848250 2.997751 5.890984 2.440215 3.845308 15 C 3.717308 3.811284 5.632726 2.949558 5.043952 16 C 1.734179 4.213156 7.179922 2.946619 4.274132 17 C 1.718510 6.314070 9.542362 4.991792 5.932329 18 C 2.540004 6.324106 8.796328 4.085645 5.332178 19 C 8.192897 11.534061 12.249658 7.963355 9.102564 20 C 3.986553 7.605393 9.490871 4.753776 6.022440 21 C 4.705157 8.676807 10.827922 6.063483 6.991039 22 C 6.079348 9.900150 11.620928 6.945111 7.889377 23 C 6.761624 10.172752 11.209884 6.748118 7.938304 24 C 6.292435 9.281158 9.924046 5.601554 7.098939 25 C 4.975452 7.967710 8.993417 4.472424 6.092460 26 C 5.263595 2.374833 3.622015 2.356864 2.982545 27 C 6.428985 3.623387 2.346580 2.643638 3.600072 28 C 7.598855 4.076069 1.343568 4.028031 4.602200 29 C 7.840506 3.615150 2.350363 4.941358 5.078043 30 C 6.919602 2.342568 3.607253 4.793608 4.658578 31 C 5.595912 1.355400 4.064524 3.683199 3.648890 32 H 8.051656 6.907868 6.656155 4.770479 3.124551 33 H 6.778303 3.372117 4.857530 4.236106 2.133949 34 H 4.139858 4.783759 5.734610 0.973415 3.214211 35 H 2.846972 2.273540 6.228408 3.356355 4.118088 36 H 2.454961 7.224646 10.621140 6.054552 6.858175 37 H 4.432987 8.678325 11.348106 6.563440 7.236824 38 H 6.778884 10.754177 12.659678 7.962127 8.727268 39 H 7.115138 9.728166 9.771415 5.790539 7.431552 40 H 4.914073 7.362582 8.001713 3.635544 5.616340 41 H 6.572566 4.511709 2.588055 2.244364 3.715199 42 H 8.874776 4.501621 2.594324 5.984500 6.040044 43 H 7.357420 2.554590 4.505824 5.763018 5.393255 44 H 4.138061 2.331564 6.136642 3.359607 2.076179 45 H 3.537341 3.864221 6.738365 2.714606 2.043455 46 H 4.209842 4.652791 5.517246 2.608420 5.161916 47 H 3.467332 4.388481 6.610604 3.934599 5.953923 48 H 4.611880 3.478437 4.914937 3.343019 5.239496 6 7 8 9 10 6 N 0.000000 7 N 2.261591 0.000000 8 N 4.454173 6.414800 0.000000 9 N 9.108658 11.195223 7.625374 0.000000 10 C 1.319928 1.359400 5.738083 9.883852 0.000000 11 C 2.203783 1.320496 5.639638 11.264622 2.087382 12 C 2.435450 3.601194 3.343963 9.964042 3.472519 13 C 3.303657 4.372303 2.957554 9.972856 4.273060 14 C 4.626688 5.866704 2.475220 10.038885 5.723027 15 C 5.746106 6.874606 3.183743 10.376779 6.757365 16 C 4.743147 6.428565 1.302435 8.885729 6.002153 17 C 6.062395 8.060450 2.305026 7.760600 7.380794 18 C 5.257637 7.366577 1.379559 6.862809 6.562512 19 C 8.185158 10.329612 6.483356 1.159600 9.046349 20 C 5.619574 7.848081 2.463229 5.388182 6.845013 21 C 6.501865 8.755980 3.725992 4.831543 7.689421 22 C 7.209999 9.464559 4.870850 3.508934 8.289217 23 C 7.137855 9.346536 5.080270 2.595409 8.119925 24 C 6.340433 8.497740 4.247648 3.509893 7.319517 25 C 5.530441 7.709400 2.868482 4.832861 6.641689 26 C 4.008556 4.282877 4.423326 11.316628 4.603996 27 C 4.352773 4.331227 5.192009 11.494403 4.680626 28 C 5.418622 4.868499 6.543235 12.810129 5.499101 29 C 6.112256 5.337386 7.211866 13.892559 6.180995 30 C 5.873114 5.294363 6.683580 13.755067 6.122960 31 C 4.889671 4.786936 5.352248 12.532053 5.383897 32 H 2.098964 2.150942 6.368387 9.593735 1.080700 33 H 3.231953 2.147822 6.118289 12.204881 3.147081 34 H 3.239646 4.978143 1.940712 8.134699 4.354090 35 H 5.105135 6.108065 3.316784 10.932448 6.143354 36 H 6.933133 8.958984 3.347508 7.717475 8.240810 37 H 6.865115 9.077491 4.064792 5.635445 8.079850 38 H 8.027599 10.267129 5.828039 3.490223 9.076962 39 H 6.604858 8.644105 4.888177 3.492012 7.459627 40 H 5.145332 7.206282 2.524733 5.646731 6.226464 41 H 4.140827 4.396332 4.943073 10.694989 4.478007 42 H 7.049375 6.045779 8.286744 14.895649 6.990780 43 H 6.671409 5.977495 7.441229 14.663044 6.898261 44 H 3.259742 3.973042 4.040245 10.879810 4.124558 45 H 2.513766 4.193766 2.733276 9.117291 3.749331 46 H 5.638095 6.894914 3.004524 9.654398 6.631233 47 H 6.651674 7.873190 3.486480 10.573845 7.727264 48 H 6.078874 6.862582 4.186603 11.334451 6.942250 11 12 13 14 15 11 C 0.000000 12 C 2.523738 0.000000 13 C 3.341258 1.553592 0.000000 14 C 4.761401 2.549874 1.563849 0.000000 15 C 5.836424 3.921320 2.559578 1.535516 0.000000 16 C 5.440386 2.967740 2.521606 1.506395 2.487381 17 C 7.218438 4.775132 4.811823 3.917232 4.684209 18 C 6.658983 4.354160 4.258222 3.669452 4.360735 19 C 10.311222 8.893332 8.894298 8.911810 9.279098 20 C 7.357807 5.317320 5.263693 4.932160 5.496309 21 C 8.327011 6.336948 6.493996 6.138073 6.788181 22 C 9.195432 7.409080 7.556691 7.334766 7.903525 23 C 9.196631 7.603814 7.591907 7.529856 7.944149 24 C 8.327536 6.779454 6.573553 6.590439 6.880384 25 C 7.365155 5.593652 5.325361 5.230817 5.569262 26 C 3.218609 2.512211 1.526242 2.537810 3.004049 27 C 3.594350 3.566262 2.532621 3.629216 3.682984 28 C 4.230607 4.701210 3.806244 4.779374 4.686951 29 C 4.543887 5.062767 4.350417 5.133727 5.128748 30 C 4.246962 4.382695 3.848935 4.427627 4.661864 31 C 3.589976 3.107959 2.563097 3.124805 3.627083 32 H 3.130732 4.458788 5.201943 6.631587 7.611599 33 H 1.080543 2.857383 3.530090 4.815388 5.834420 34 H 4.342886 2.646293 1.924392 2.498103 3.088433 35 H 4.882247 2.751996 2.166529 1.092361 2.155212 36 H 8.143981 5.733812 5.871046 4.954004 5.683905 37 H 8.567058 6.484863 6.781808 6.303170 7.067855 38 H 10.024061 8.261623 8.513234 8.264546 8.884398 39 H 8.579061 7.243218 6.918922 7.066251 7.217905 40 H 6.830720 5.127143 4.621614 4.608714 4.790139 41 H 3.889448 3.804463 2.723913 3.871125 3.833745 42 H 5.367655 6.107208 5.433234 6.185651 6.097128 43 H 4.907928 5.065774 4.698099 5.101934 5.375126 44 H 2.741043 1.090617 2.189703 2.812249 4.230171 45 H 3.310497 1.090442 2.180601 2.758335 4.195254 46 H 6.010126 4.216861 2.778187 2.168393 1.091934 47 H 6.796090 4.716821 3.511091 2.172583 1.092480 48 H 5.800921 4.243104 2.824378 2.173888 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.431828 0.000000 18 C 2.226564 1.365943 0.000000 19 C 7.735835 6.614276 5.703215 0.000000 20 C 3.596408 2.537546 1.474722 4.228582 0.000000 21 C 4.716962 3.035327 2.503544 3.720044 1.399955 22 C 5.972891 4.411926 3.775486 2.453761 2.420746 23 C 6.316895 5.203141 4.267417 1.435809 2.792775 24 C 5.537963 4.938592 3.764499 2.454604 2.420552 25 C 4.155229 3.756022 2.486596 3.721227 1.399508 26 C 3.866656 6.243802 5.750863 10.267000 6.753269 27 C 4.883093 7.243459 6.559541 10.510452 7.370629 28 C 6.138917 8.536988 7.913564 11.847325 8.752357 29 C 6.585577 8.991154 8.553603 12.890208 9.543531 30 C 5.873428 8.212183 7.955764 12.701360 9.081909 31 C 4.526722 6.846283 6.598124 11.457104 7.748517 32 H 6.795168 7.993619 7.087419 8.851530 7.159775 33 H 5.700370 7.615797 7.191111 11.220792 8.041732 34 H 2.465442 4.208452 3.188244 7.078420 3.782249 35 H 2.120050 4.266335 4.328778 9.791892 5.699033 36 H 3.490393 1.079728 2.208168 6.610530 2.939172 37 H 4.822584 2.754197 2.728734 4.585352 2.160583 38 H 6.860137 5.078288 4.649155 2.674115 3.403874 39 H 6.179657 5.875098 4.633344 2.675586 3.403684 40 H 3.776972 4.021739 2.685603 4.595018 2.150266 41 H 4.905444 7.147513 6.289426 9.754178 6.913646 42 H 7.650972 10.059044 9.631598 13.909366 10.615635 43 H 6.516251 8.769476 8.653716 13.591329 9.854830 44 H 3.361939 5.102151 4.955522 9.792703 6.062754 45 H 2.574708 3.927431 3.505529 8.033323 4.421346 46 H 2.771929 4.808263 4.205318 8.593885 5.105888 47 H 2.697381 4.500197 4.416066 9.466590 5.610487 48 H 3.440136 5.716317 5.413679 10.252934 6.540202 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407771 1.399425 0.000000 24 C 2.788061 2.425418 1.398869 0.000000 25 C 2.413619 2.788555 2.408070 1.386163 0.000000 26 C 8.008754 9.046560 9.004682 7.911674 6.708342 27 C 8.684692 9.588552 9.347907 8.142616 7.065826 28 C 10.067933 10.972144 10.709155 9.483969 8.431285 29 C 10.821314 11.825167 11.689295 10.519793 9.385742 30 C 10.294346 11.398467 11.425003 10.349584 9.126316 31 C 8.937302 10.065623 10.151858 9.126739 7.871332 32 H 7.913420 8.344173 8.070061 7.324421 6.839182 33 H 9.041185 9.996381 10.054295 9.165728 8.120497 34 H 5.099876 5.985203 5.825094 4.715661 3.535390 35 H 6.792983 8.061389 8.386833 7.535412 6.162895 36 H 2.942601 4.261443 5.271532 5.279371 4.279563 37 H 1.084534 2.133767 3.385990 3.872341 3.401126 38 H 2.147411 1.083919 2.156517 3.406934 3.872444 39 H 3.872049 3.407056 2.155989 1.083997 2.147877 40 H 3.394770 3.872126 3.391379 2.143028 1.083587 41 H 8.246501 9.035477 8.662851 7.404860 6.429812 42 H 11.899445 12.892230 12.728523 11.539479 10.427232 43 H 11.019989 12.176263 12.286375 11.257512 10.001583 44 H 6.999984 8.152361 8.473377 7.720424 6.496124 45 H 5.339584 6.428593 6.726273 6.025276 4.851124 46 H 6.464645 7.451573 7.322228 6.161893 4.930478 47 H 6.816029 7.972922 8.115654 7.142406 5.826429 48 H 7.845492 8.947828 8.940735 7.827186 6.544839 26 27 28 29 30 26 C 0.000000 27 C 1.393616 0.000000 28 C 2.405869 1.385450 0.000000 29 C 2.824612 2.428641 1.385056 0.000000 30 C 2.442753 2.786060 2.381287 1.390418 0.000000 31 C 1.394816 2.379065 2.720987 2.393813 1.384182 32 H 5.577166 5.514688 6.301524 7.072436 7.122326 33 H 3.037041 3.511653 3.887220 3.883331 3.448708 34 H 3.197079 3.608237 4.992850 5.876508 5.635353 35 H 2.756665 4.038521 4.997200 5.053521 4.097381 36 H 7.297452 8.318616 9.607023 10.030682 9.207190 37 H 8.305266 9.121737 10.490292 11.129033 10.477773 38 H 10.017758 10.604461 11.988816 12.811582 12.339162 39 H 8.140219 8.187050 9.475809 10.604659 10.575887 40 H 5.903807 6.146629 7.490594 8.494229 8.325891 41 H 2.145516 1.081615 2.146418 3.402964 3.867570 42 H 3.907568 3.404231 2.146984 1.083153 2.162659 43 H 3.409764 3.868998 3.378009 2.162679 1.083443 44 H 2.746982 3.985316 4.919766 4.978131 4.050856 45 H 3.461231 4.470147 5.690729 6.120263 5.428520 46 H 3.330800 3.677264 4.771219 5.477429 5.249782 47 H 4.011400 4.743903 5.669112 5.993491 5.429869 48 H 2.669464 3.206278 3.958704 4.274305 3.879924 31 32 33 34 35 31 C 0.000000 32 H 6.423076 0.000000 33 H 2.990894 4.161616 0.000000 34 H 4.435520 4.989706 4.909414 0.000000 35 H 2.821645 7.125847 4.731589 3.499182 0.000000 36 H 7.843807 8.805608 8.547562 5.248131 5.211648 37 H 9.098922 8.370702 9.216395 5.629782 6.804804 38 H 10.991869 9.088905 10.830096 7.005711 8.928537 39 H 9.429084 7.374140 9.442021 5.001124 8.073653 40 H 7.128630 6.490358 7.544354 2.760544 5.623850 41 H 3.366803 5.167859 4.085249 3.167045 4.521290 42 H 3.386824 7.834284 4.645546 6.929659 6.061169 43 H 2.135259 7.916430 3.976331 6.557015 4.569801 44 H 2.815375 5.159571 2.708412 3.629282 2.568744 45 H 4.111466 4.597147 3.801966 2.534515 3.066429 46 H 4.259090 7.378094 6.164229 2.658935 3.061114 47 H 4.435932 8.579752 6.760841 3.902720 2.515446 48 H 3.079926 7.837851 5.637434 3.753154 2.474184 36 37 38 39 40 36 H 0.000000 37 H 2.337661 0.000000 38 H 4.727541 2.458709 0.000000 39 H 6.289798 4.956288 4.301391 0.000000 40 H 4.745297 4.296923 4.956022 2.473283 0.000000 41 H 8.223279 8.795161 10.073675 7.346750 5.465906 42 H 11.094646 12.212122 13.883087 11.583753 9.516094 43 H 9.715275 11.119495 13.085058 11.536403 9.242922 44 H 5.993251 7.002340 8.948952 8.245059 6.077149 45 H 4.833814 5.443037 7.240837 6.600802 4.559744 46 H 5.819013 6.902091 8.479005 6.383215 4.042392 47 H 5.391873 7.007025 8.907493 7.553528 5.155074 48 H 6.713856 8.126509 9.938648 8.089012 5.702245 41 42 43 44 45 41 H 0.000000 42 H 4.287552 0.000000 43 H 4.950586 2.519821 0.000000 44 H 4.467566 5.974825 4.531026 0.000000 45 H 4.539350 7.175320 6.083882 1.772769 0.000000 46 H 3.516830 6.437889 6.084615 4.761645 4.406430 47 H 4.912433 6.913670 6.010892 4.913602 4.849647 48 H 3.564070 5.176079 4.578626 4.426395 4.753745 46 47 48 46 H 0.000000 47 H 1.776333 0.000000 48 H 1.774058 1.771631 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322012 0.0730034 0.0655199 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5707404431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5282909252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000820 0.000211 -0.000204 Rot= 1.000000 -0.000006 -0.000027 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3244 383. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1362 254. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265698 A.U. after 8 cycles NFock= 8 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 -0.000031670 -0.000075244 -0.000015448 2 9 0.000028703 -0.000014799 -0.000017141 3 9 0.000051020 -0.000017921 -0.000021800 4 8 0.000066226 -0.000001455 0.000021765 5 7 0.000140590 0.000078653 -0.000046268 6 7 -0.000026650 -0.000047012 0.000064546 7 7 0.000046350 0.000078372 -0.000055052 8 7 0.000040190 -0.000045927 -0.000003336 9 7 0.000012323 -0.000052499 0.000078112 10 6 -0.000099901 -0.000049544 -0.000015342 11 6 -0.000014837 -0.000018406 -0.000015514 12 6 -0.000059900 -0.000017703 0.000032806 13 6 0.000016582 0.000026324 -0.000049734 14 6 -0.000108577 -0.000025330 -0.000013306 15 6 0.000023279 -0.000002225 -0.000007224 16 6 -0.000010798 0.000113990 0.000027618 17 6 0.000018979 0.000082585 0.000005437 18 6 -0.000023717 -0.000036495 -0.000028794 19 6 0.000004079 0.000083542 -0.000147647 20 6 -0.000018886 -0.000002998 -0.000002615 21 6 -0.000034677 0.000026190 0.000032920 22 6 -0.000005070 -0.000008399 0.000059733 23 6 -0.000046177 -0.000017475 0.000036243 24 6 0.000076907 -0.000038265 -0.000021985 25 6 0.000029899 -0.000003843 -0.000015181 26 6 -0.000022798 0.000038509 0.000028572 27 6 -0.000000611 0.000022705 -0.000009417 28 6 -0.000023120 0.000008535 0.000031689 29 6 -0.000037069 -0.000000565 0.000013558 30 6 -0.000007955 0.000013553 -0.000022002 31 6 0.000010318 0.000013460 0.000021926 32 1 -0.000008476 -0.000008117 -0.000002938 33 1 -0.000006933 -0.000003990 0.000022790 34 1 0.000013454 -0.000045704 0.000029663 35 1 0.000003276 -0.000040655 0.000021616 36 1 -0.000002597 0.000011003 0.000000021 37 1 0.000012898 -0.000014642 0.000000583 38 1 -0.000016305 0.000004745 -0.000010273 39 1 -0.000008713 0.000000210 -0.000013583 40 1 0.000005445 -0.000008771 0.000009771 41 1 0.000005578 -0.000016198 -0.000010673 42 1 -0.000005823 0.000006607 -0.000006218 43 1 0.000011864 0.000000798 -0.000004476 44 1 0.000033469 -0.000014906 0.000028311 45 1 -0.000015390 0.000009046 -0.000014510 46 1 -0.000010101 -0.000017158 -0.000006277 47 1 0.000005867 0.000020845 -0.000000021 48 1 -0.000010544 0.000006574 0.000009097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147647 RMS 0.000037562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000100968 RMS 0.000023525 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= -2.21D-06 DEPred=-2.53D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.1213D-01 3.0245D-02 Trust test= 8.73D-01 RLast= 1.01D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00274 0.00297 0.00379 0.00754 0.00901 Eigenvalues --- 0.01093 0.01108 0.01285 0.01593 0.01609 Eigenvalues --- 0.01679 0.01796 0.01869 0.01977 0.02102 Eigenvalues --- 0.02107 0.02157 0.02163 0.02192 0.02192 Eigenvalues --- 0.02205 0.02207 0.02215 0.02219 0.02223 Eigenvalues --- 0.02238 0.02243 0.02252 0.02263 0.02273 Eigenvalues --- 0.02278 0.02376 0.02458 0.02513 0.02541 Eigenvalues --- 0.02911 0.03562 0.04429 0.04734 0.05093 Eigenvalues --- 0.05416 0.05585 0.05616 0.05722 0.05881 Eigenvalues --- 0.06878 0.08079 0.08248 0.09487 0.12696 Eigenvalues --- 0.15646 0.15932 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16039 0.16075 0.16523 0.17336 Eigenvalues --- 0.18624 0.19200 0.20664 0.22033 0.22273 Eigenvalues --- 0.22562 0.22981 0.23233 0.23400 0.23613 Eigenvalues --- 0.24001 0.24180 0.24637 0.24964 0.24994 Eigenvalues --- 0.24999 0.25026 0.25321 0.25700 0.25878 Eigenvalues --- 0.26484 0.27933 0.28946 0.29425 0.30099 Eigenvalues --- 0.30820 0.32900 0.33668 0.34494 0.34579 Eigenvalues --- 0.34634 0.34651 0.34795 0.34967 0.35294 Eigenvalues --- 0.35415 0.35502 0.35507 0.35565 0.35571 Eigenvalues --- 0.35610 0.35804 0.35900 0.36040 0.36332 Eigenvalues --- 0.38017 0.38778 0.40167 0.41996 0.42591 Eigenvalues --- 0.43109 0.43441 0.45064 0.45857 0.46246 Eigenvalues --- 0.46803 0.46900 0.47021 0.47136 0.47560 Eigenvalues --- 0.47926 0.48120 0.48245 0.50243 0.52177 Eigenvalues --- 0.52718 0.53582 0.54021 0.56157 0.59695 Eigenvalues --- 0.64026 0.65005 1.28449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.12793619D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.59733 0.13410 0.15099 0.09734 0.02024 Iteration 1 RMS(Cart)= 0.00160975 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27712 0.00000 0.00003 -0.00008 -0.00005 3.27707 R2 3.24751 -0.00002 -0.00004 -0.00001 -0.00004 3.24747 R3 2.56133 -0.00004 -0.00008 0.00004 -0.00004 2.56129 R4 2.53898 0.00006 0.00015 -0.00007 0.00008 2.53906 R5 2.65169 0.00010 0.00021 -0.00008 0.00014 2.65182 R6 1.83949 0.00004 0.00006 0.00003 0.00009 1.83957 R7 2.55524 -0.00005 0.00001 -0.00011 -0.00010 2.55514 R8 2.54162 -0.00001 -0.00008 0.00008 0.00000 2.54162 R9 2.73348 0.00004 0.00011 0.00001 0.00012 2.73360 R10 2.49430 -0.00002 -0.00002 0.00002 -0.00001 2.49429 R11 2.56889 0.00005 0.00004 0.00003 0.00007 2.56896 R12 2.49537 0.00000 0.00006 -0.00006 0.00000 2.49538 R13 2.46124 0.00004 -0.00001 0.00009 0.00008 2.46132 R14 2.60699 0.00000 0.00002 -0.00001 0.00000 2.60699 R15 2.19133 0.00008 0.00002 0.00003 0.00005 2.19137 R16 2.04223 -0.00001 -0.00001 -0.00001 -0.00002 2.04221 R17 2.04193 -0.00001 -0.00001 -0.00002 -0.00003 2.04190 R18 2.93586 0.00001 -0.00005 0.00012 0.00007 2.93593 R19 2.06097 -0.00004 -0.00002 -0.00007 -0.00010 2.06087 R20 2.06064 -0.00002 -0.00002 -0.00002 -0.00004 2.06060 R21 2.95525 0.00009 -0.00001 0.00026 0.00025 2.95549 R22 2.88418 0.00002 -0.00008 0.00015 0.00006 2.88424 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84667 -0.00001 -0.00001 -0.00001 -0.00002 2.84666 R25 2.06426 -0.00003 0.00000 -0.00008 -0.00008 2.06418 R26 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R27 2.06449 -0.00002 0.00002 -0.00007 -0.00005 2.06444 R28 2.06414 -0.00001 -0.00002 0.00002 0.00000 2.06414 R29 2.58126 0.00001 -0.00001 0.00002 0.00002 2.58127 R30 2.04039 0.00000 -0.00001 0.00001 0.00000 2.04039 R31 2.78682 0.00003 0.00002 0.00002 0.00005 2.78687 R32 2.71329 -0.00004 0.00000 -0.00011 -0.00010 2.71318 R33 2.64553 0.00004 -0.00001 0.00011 0.00010 2.64563 R34 2.64469 0.00006 -0.00002 0.00014 0.00013 2.64481 R35 2.61836 0.00001 0.00006 -0.00007 -0.00001 2.61835 R36 2.04947 -0.00002 -0.00001 -0.00002 -0.00004 2.04944 R37 2.64453 0.00004 -0.00004 0.00014 0.00010 2.64463 R38 2.04831 -0.00001 -0.00002 0.00001 -0.00001 2.04830 R39 2.64348 0.00002 0.00000 0.00006 0.00006 2.64354 R40 2.61947 0.00000 0.00004 -0.00006 -0.00002 2.61945 R41 2.04846 0.00000 -0.00003 0.00003 0.00000 2.04846 R42 2.04768 -0.00001 0.00000 -0.00001 -0.00002 2.04766 R43 2.63355 0.00002 0.00002 0.00000 0.00002 2.63357 R44 2.63582 -0.00001 -0.00001 0.00001 0.00000 2.63582 R45 2.61812 0.00000 -0.00005 0.00006 0.00001 2.61813 R46 2.04396 0.00001 0.00001 0.00001 0.00002 2.04398 R47 2.61738 0.00002 -0.00001 0.00005 0.00003 2.61741 R48 2.62751 -0.00002 0.00000 -0.00003 -0.00003 2.62748 R49 2.04686 0.00001 0.00000 0.00002 0.00002 2.04688 R50 2.61572 0.00002 0.00003 -0.00002 0.00001 2.61574 R51 2.04741 -0.00001 -0.00001 -0.00001 -0.00001 2.04740 A1 1.56293 -0.00001 -0.00005 0.00003 -0.00001 1.56292 A2 1.86293 0.00006 0.00008 0.00003 0.00011 1.86304 A3 1.91265 0.00007 0.00011 0.00008 0.00019 1.91284 A4 2.11064 -0.00005 -0.00014 0.00008 -0.00006 2.11058 A5 2.25787 -0.00002 0.00000 -0.00011 -0.00011 2.25776 A6 1.78781 -0.00008 -0.00017 -0.00008 -0.00025 1.78756 A7 1.78566 -0.00007 -0.00016 -0.00003 -0.00019 1.78547 A8 1.95834 -0.00002 0.00000 -0.00008 -0.00008 1.95826 A9 2.00959 0.00008 0.00020 0.00007 0.00026 2.00985 A10 2.12259 -0.00005 -0.00008 -0.00009 -0.00018 2.12241 A11 2.15098 -0.00003 -0.00011 0.00003 -0.00009 2.15090 A12 1.92904 0.00000 0.00003 -0.00004 -0.00001 1.92903 A13 2.14437 -0.00001 0.00001 -0.00006 -0.00005 2.14432 A14 2.20976 0.00002 -0.00005 0.00010 0.00006 2.20982 A15 1.95475 -0.00006 -0.00002 -0.00008 -0.00010 1.95465 A16 1.90291 0.00000 -0.00013 0.00003 -0.00010 1.90282 A17 1.85822 0.00004 -0.00003 0.00026 0.00023 1.85845 A18 1.93015 0.00003 0.00012 -0.00001 0.00011 1.93025 A19 1.91781 0.00001 0.00001 -0.00001 0.00000 1.91781 A20 1.89789 -0.00002 0.00005 -0.00019 -0.00014 1.89775 A21 1.91480 0.00000 -0.00009 0.00000 -0.00009 1.91471 A22 1.92933 0.00000 0.00011 -0.00004 0.00006 1.92939 A23 1.86850 0.00000 -0.00002 0.00010 0.00008 1.86858 A24 1.91563 0.00000 -0.00007 0.00008 0.00001 1.91564 A25 1.90781 -0.00003 0.00000 -0.00014 -0.00013 1.90768 A26 1.92718 0.00003 0.00007 0.00000 0.00007 1.92725 A27 1.94332 0.00000 0.00017 -0.00016 0.00001 1.94333 A28 1.92715 -0.00003 0.00012 -0.00034 -0.00022 1.92692 A29 1.88471 0.00002 -0.00009 0.00031 0.00022 1.88493 A30 1.91476 0.00003 -0.00009 0.00029 0.00020 1.91496 A31 1.90295 -0.00002 -0.00002 -0.00007 -0.00009 1.90286 A32 1.88980 -0.00001 -0.00010 -0.00002 -0.00012 1.88968 A33 1.92141 0.00003 0.00015 0.00002 0.00017 1.92158 A34 1.92663 -0.00002 -0.00007 -0.00006 -0.00013 1.92650 A35 1.92862 -0.00001 -0.00002 -0.00003 -0.00005 1.92857 A36 1.89921 -0.00001 -0.00004 0.00003 -0.00001 1.89920 A37 1.89587 0.00000 0.00005 0.00002 0.00006 1.89593 A38 1.89137 0.00001 -0.00007 0.00003 -0.00004 1.89133 A39 1.98449 0.00002 0.00003 0.00003 0.00006 1.98454 A40 2.14455 -0.00002 -0.00024 0.00038 0.00014 2.14469 A41 2.15407 0.00000 0.00020 -0.00040 -0.00020 2.15387 A42 1.92595 0.00002 0.00007 -0.00005 0.00002 1.92597 A43 2.11072 -0.00002 -0.00003 -0.00006 -0.00009 2.11063 A44 2.24629 0.00000 -0.00005 0.00010 0.00005 2.24634 A45 1.99295 0.00000 -0.00005 0.00008 0.00003 1.99297 A46 2.08168 0.00001 0.00005 -0.00006 0.00000 2.08168 A47 2.20850 -0.00001 0.00000 -0.00002 -0.00002 2.20848 A48 2.11366 -0.00001 -0.00002 -0.00002 -0.00003 2.11363 A49 2.09044 0.00000 0.00003 -0.00004 -0.00002 2.09042 A50 2.07908 0.00001 -0.00001 0.00006 0.00005 2.07913 A51 2.10651 -0.00001 0.00001 -0.00004 -0.00003 2.10648 A52 2.09963 0.00001 -0.00001 0.00010 0.00009 2.09971 A53 2.07689 0.00000 0.00001 -0.00006 -0.00005 2.07683 A54 2.08849 -0.00002 -0.00002 -0.00006 -0.00008 2.08841 A55 2.10010 -0.00001 -0.00002 -0.00006 -0.00008 2.10002 A56 2.09456 0.00003 0.00003 0.00012 0.00015 2.09471 A57 2.09201 0.00000 0.00000 -0.00005 -0.00005 2.09196 A58 2.09388 -0.00005 -0.00004 -0.00008 -0.00012 2.09376 A59 2.09729 0.00004 0.00004 0.00013 0.00017 2.09746 A60 2.08888 -0.00003 -0.00004 -0.00009 -0.00013 2.08876 A61 2.09441 0.00003 0.00004 0.00011 0.00016 2.09456 A62 2.09989 0.00000 0.00000 -0.00003 -0.00003 2.09986 A63 2.10606 0.00001 0.00003 -0.00001 0.00002 2.10608 A64 2.08467 0.00001 0.00000 0.00006 0.00007 2.08473 A65 2.09245 -0.00002 -0.00003 -0.00006 -0.00009 2.09236 A66 2.09863 0.00000 -0.00002 0.00004 0.00002 2.09865 A67 2.13995 0.00001 0.00002 0.00003 0.00005 2.14000 A68 2.04414 -0.00002 0.00000 -0.00006 -0.00006 2.04409 A69 2.09313 0.00001 -0.00001 0.00004 0.00003 2.09316 A70 2.08821 0.00001 0.00007 -0.00004 0.00003 2.08824 A71 2.10182 -0.00002 -0.00005 0.00000 -0.00006 2.10176 A72 2.06986 -0.00001 -0.00005 0.00001 -0.00004 2.06982 A73 2.07580 0.00002 0.00000 0.00005 0.00005 2.07585 A74 2.13753 -0.00001 0.00005 -0.00006 -0.00001 2.13752 A75 2.06263 0.00000 -0.00004 0.00005 0.00001 2.06264 A76 2.10123 0.00001 0.00008 -0.00005 0.00003 2.10126 A77 2.11933 -0.00001 -0.00004 0.00000 -0.00004 2.11929 A78 2.08140 -0.00001 0.00002 -0.00005 -0.00003 2.08137 A79 2.11896 -0.00001 -0.00005 0.00001 -0.00004 2.11892 A80 2.08282 0.00001 0.00004 0.00003 0.00007 2.08289 A81 2.08425 -0.00001 0.00000 -0.00005 -0.00004 2.08420 A82 2.05135 0.00000 0.00001 -0.00003 -0.00002 2.05134 A83 2.14754 0.00002 -0.00001 0.00007 0.00006 2.14760 A84 3.14195 -0.00010 -0.00079 -0.00055 -0.00135 3.14061 A85 3.14188 0.00006 0.00032 0.00177 0.00209 3.14397 D1 -0.00097 0.00004 0.00049 0.00037 0.00086 -0.00011 D2 3.12752 0.00003 -0.00027 0.00088 0.00061 3.12813 D3 0.00915 -0.00005 -0.00050 -0.00041 -0.00091 0.00825 D4 -3.11174 -0.00002 -0.00032 -0.00001 -0.00034 -3.11208 D5 1.24285 0.00002 -0.00026 0.00168 0.00142 1.24427 D6 -0.87211 0.00002 -0.00018 0.00161 0.00143 -0.87068 D7 -2.97193 -0.00001 -0.00031 0.00157 0.00126 -2.97067 D8 0.00581 -0.00001 0.00001 -0.00009 -0.00009 0.00572 D9 3.08516 -0.00001 -0.00049 0.00078 0.00030 3.08546 D10 -0.00711 0.00000 -0.00004 0.00011 0.00006 -0.00705 D11 3.14025 0.00001 0.00024 0.00002 0.00026 3.14051 D12 -3.07964 0.00000 0.00051 -0.00087 -0.00036 -3.08000 D13 0.06773 0.00001 0.00079 -0.00096 -0.00017 0.06756 D14 -1.59370 0.00000 -0.00034 0.00085 0.00051 -1.59319 D15 2.54761 0.00000 -0.00038 0.00089 0.00051 2.54811 D16 0.50291 0.00000 -0.00036 0.00096 0.00060 0.50351 D17 1.47202 0.00000 -0.00094 0.00192 0.00099 1.47301 D18 -0.66986 0.00000 -0.00098 0.00197 0.00099 -0.66887 D19 -2.71455 0.00000 -0.00096 0.00203 0.00107 -2.71348 D20 -0.00285 0.00001 0.00003 0.00005 0.00008 -0.00276 D21 3.13190 0.00000 0.00000 0.00010 0.00010 3.13200 D22 -0.00122 -0.00001 -0.00006 0.00001 -0.00004 -0.00126 D23 -3.13584 0.00000 -0.00003 -0.00004 -0.00007 -3.13590 D24 0.00494 0.00000 0.00006 -0.00007 -0.00001 0.00492 D25 3.14049 -0.00001 -0.00023 0.00002 -0.00022 3.14027 D26 -0.00751 -0.00003 -0.00034 -0.00022 -0.00056 -0.00808 D27 -3.13593 -0.00001 0.00043 -0.00074 -0.00031 -3.13624 D28 0.01501 -0.00001 -0.00006 -0.00011 -0.00016 0.01484 D29 -3.13740 0.00001 0.00011 0.00011 0.00022 -3.13718 D30 0.93986 0.00002 0.00032 0.00136 0.00168 0.94153 D31 3.06305 0.00002 0.00035 0.00136 0.00170 3.06475 D32 -1.10407 0.00003 0.00039 0.00132 0.00171 -1.10236 D33 3.06620 -0.00001 0.00022 0.00134 0.00156 3.06776 D34 -1.09379 0.00000 0.00025 0.00134 0.00159 -1.09221 D35 1.02228 0.00001 0.00029 0.00130 0.00159 1.02387 D36 -1.12163 0.00000 0.00037 0.00109 0.00146 -1.12017 D37 1.00156 0.00000 0.00040 0.00109 0.00149 1.00305 D38 3.11763 0.00001 0.00044 0.00105 0.00149 3.11912 D39 -1.03744 -0.00001 -0.00020 0.00026 0.00006 -1.03738 D40 1.09406 0.00001 -0.00011 0.00028 0.00017 1.09423 D41 -3.12600 -0.00001 -0.00021 0.00024 0.00002 -3.12597 D42 3.13128 -0.00002 -0.00011 0.00023 0.00012 3.13141 D43 -1.02040 0.00001 -0.00002 0.00025 0.00023 -1.02017 D44 1.04272 -0.00001 -0.00012 0.00021 0.00009 1.04281 D45 1.02690 0.00001 -0.00011 0.00035 0.00024 1.02714 D46 -3.12479 0.00003 -0.00002 0.00037 0.00035 -3.12444 D47 -1.06166 0.00001 -0.00013 0.00033 0.00020 -1.06146 D48 -0.03145 0.00001 0.00032 0.00002 0.00034 -0.03110 D49 -3.13964 0.00002 0.00047 -0.00029 0.00019 -3.13945 D50 2.04149 0.00000 0.00021 0.00000 0.00021 2.04170 D51 -1.06670 0.00000 0.00036 -0.00031 0.00006 -1.06664 D52 -2.13264 0.00000 0.00017 0.00001 0.00018 -2.13246 D53 1.04236 0.00000 0.00032 -0.00029 0.00002 1.04238 D54 1.00395 -0.00001 0.00030 0.00005 0.00035 1.00430 D55 3.10101 0.00000 0.00030 0.00006 0.00036 3.10137 D56 -1.09023 -0.00002 0.00016 0.00004 0.00019 -1.09004 D57 -1.13470 0.00001 0.00009 0.00040 0.00049 -1.13421 D58 0.96236 0.00001 0.00010 0.00040 0.00050 0.96286 D59 3.05430 0.00000 -0.00005 0.00038 0.00033 3.05463 D60 3.08165 0.00001 0.00027 0.00029 0.00057 3.08222 D61 -1.10447 0.00002 0.00028 0.00030 0.00058 -1.10389 D62 0.98747 0.00000 0.00013 0.00028 0.00041 0.98788 D63 2.36983 0.00001 0.00185 -0.00244 -0.00059 2.36924 D64 -0.78613 -0.00001 0.00101 -0.00187 -0.00087 -0.78700 D65 -1.76514 0.00001 0.00208 -0.00268 -0.00060 -1.76573 D66 1.36209 -0.00001 0.00124 -0.00211 -0.00087 1.36122 D67 0.30982 0.00000 0.00195 -0.00261 -0.00066 0.30916 D68 -2.84614 -0.00001 0.00111 -0.00204 -0.00093 -2.84707 D69 -0.01543 0.00004 0.00043 0.00038 0.00081 -0.01463 D70 3.13790 0.00003 0.00024 0.00015 0.00039 3.13829 D71 3.10341 0.00001 0.00023 -0.00006 0.00018 3.10359 D72 -0.02644 -0.00001 0.00004 -0.00029 -0.00024 -0.02668 D73 2.83095 -0.00001 -0.00057 0.00085 0.00027 2.83123 D74 -0.30904 0.00000 -0.00055 0.00090 0.00035 -0.30870 D75 -0.32292 0.00001 -0.00038 0.00109 0.00071 -0.32221 D76 2.82027 0.00001 -0.00035 0.00114 0.00079 2.82106 D77 3.13119 0.00000 0.00007 0.00001 0.00008 3.13127 D78 -0.02988 0.00001 0.00009 0.00012 0.00021 -0.02967 D79 -0.01199 0.00000 0.00005 -0.00004 0.00001 -0.01198 D80 3.11013 0.00000 0.00007 0.00007 0.00014 3.11027 D81 -3.13481 0.00000 -0.00006 -0.00005 -0.00010 -3.13492 D82 0.00096 0.00000 -0.00007 -0.00006 -0.00014 0.00082 D83 0.00834 0.00000 -0.00003 0.00001 -0.00003 0.00831 D84 -3.13908 0.00000 -0.00005 -0.00001 -0.00006 -3.13914 D85 0.00727 0.00000 -0.00001 0.00006 0.00005 0.00732 D86 3.13898 0.00000 -0.00003 0.00008 0.00005 3.13903 D87 -3.11510 0.00000 -0.00003 -0.00005 -0.00008 -3.11517 D88 0.01661 0.00000 -0.00005 -0.00003 -0.00008 0.01653 D89 3.13905 -0.00001 -0.00009 -0.00005 -0.00015 3.13890 D90 0.00119 0.00000 -0.00004 -0.00005 -0.00010 0.00109 D91 0.00731 0.00000 -0.00007 -0.00007 -0.00014 0.00717 D92 -3.13055 0.00000 -0.00002 -0.00007 -0.00009 -3.13064 D93 3.14055 0.00000 0.00011 0.00002 0.00013 3.14068 D94 0.00170 0.00000 0.00009 0.00003 0.00012 0.00183 D95 -0.00478 0.00000 0.00005 0.00002 0.00007 -0.00470 D96 3.13956 0.00000 0.00004 0.00003 0.00007 3.13963 D97 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D98 -3.13580 0.00000 0.00000 0.00002 0.00002 -3.13577 D99 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D100 0.00304 0.00000 0.00001 0.00001 0.00002 0.00307 D101 -3.10865 0.00000 0.00007 -0.00018 -0.00011 -3.10876 D102 0.02579 0.00001 0.00019 -0.00008 0.00011 0.02590 D103 0.00133 0.00000 -0.00007 0.00011 0.00004 0.00137 D104 3.13577 0.00000 0.00004 0.00022 0.00026 3.13603 D105 -0.02353 0.00000 -0.00019 0.00026 0.00008 -0.02346 D106 3.10722 0.00000 -0.00001 0.00015 0.00013 3.10735 D107 -3.13270 0.00000 -0.00004 -0.00004 -0.00008 -3.13278 D108 -0.00195 0.00000 0.00013 -0.00015 -0.00002 -0.00197 D109 3.13982 0.00000 0.00002 -0.00002 0.00000 3.13982 D110 0.00021 0.00000 -0.00005 -0.00002 -0.00007 0.00014 D111 0.00543 -0.00001 -0.00010 -0.00012 -0.00022 0.00521 D112 -3.13418 -0.00001 -0.00016 -0.00012 -0.00029 -3.13447 D113 -3.14081 0.00000 0.00004 -0.00004 0.00000 -3.14081 D114 -0.00009 0.00000 -0.00002 0.00000 -0.00002 -0.00011 D115 -0.00120 0.00000 0.00011 -0.00004 0.00007 -0.00114 D116 3.13951 0.00000 0.00005 0.00000 0.00005 3.13956 D117 0.00061 0.00000 -0.00005 0.00001 -0.00004 0.00056 D118 3.14130 0.00000 -0.00006 0.00002 -0.00004 3.14127 D119 -3.14010 0.00000 0.00001 -0.00004 -0.00003 -3.14012 D120 0.00060 0.00000 0.00000 -0.00002 -0.00002 0.00058 D121 3.13193 0.00000 0.00010 -0.00002 0.00008 3.13201 D122 0.00099 0.00000 -0.00008 0.00010 0.00002 0.00101 D123 -0.00879 0.00000 0.00011 -0.00003 0.00007 -0.00872 D124 -3.13973 0.00000 -0.00007 0.00008 0.00001 -3.13971 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009317 0.000006 NO RMS Displacement 0.001610 0.000004 NO Predicted change in Energy=-4.861736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992539 7.923895 6.672298 2 9 0 -2.016425 10.809108 2.836574 3 9 0 2.401531 9.483443 -0.008875 4 8 0 1.073108 8.394756 4.459954 5 7 0 1.119190 11.162091 5.088891 6 7 0 2.141347 10.898663 5.933897 7 7 0 2.717300 12.528848 4.475630 8 7 0 -0.509543 7.358679 6.484779 9 7 0 3.786933 4.286051 11.984629 10 6 0 3.070846 11.742826 5.526934 11 6 0 1.483374 12.129100 4.227960 12 6 0 -0.105741 10.394437 5.141674 13 6 0 -0.065625 9.168468 4.188183 14 6 0 -1.364332 8.315861 4.368335 15 6 0 -1.369216 7.099956 3.430585 16 6 0 -1.497112 7.856556 5.796833 17 6 0 -2.208565 7.235079 8.037623 18 6 0 -0.889607 7.008658 7.763930 19 6 0 2.997650 4.749822 11.272816 20 6 0 0.111216 6.432995 8.681451 21 6 0 -0.107053 6.404472 10.064046 22 6 0 0.833678 5.850543 10.917272 23 6 0 2.018383 5.321870 10.392367 24 6 0 2.252276 5.353651 9.013525 25 6 0 1.302305 5.906356 8.168839 26 6 0 0.056762 9.654388 2.746511 27 6 0 1.182095 9.332045 1.990262 28 6 0 1.304529 9.809061 0.695291 29 6 0 0.340991 10.608715 0.103196 30 6 0 -0.787357 10.936768 0.846448 31 6 0 -0.907954 10.458595 2.139810 32 1 0 4.036303 11.797894 6.009375 33 1 0 0.826630 12.505309 3.456797 34 1 0 0.918714 7.959940 5.317115 35 1 0 -2.220759 8.951315 4.131930 36 1 0 -2.756794 7.020637 8.942762 37 1 0 -1.010085 6.833365 10.484471 38 1 0 0.659586 5.833769 11.986983 39 1 0 3.171660 4.945032 8.610018 40 1 0 1.477631 5.927826 7.099756 41 1 0 1.958293 8.714987 2.422316 42 1 0 0.472113 10.964688 -0.911363 43 1 0 -1.573123 11.558990 0.435056 44 1 0 -0.944483 11.045910 4.893822 45 1 0 -0.216110 10.058536 6.173181 46 1 0 -0.486435 6.483202 3.611262 47 1 0 -2.262660 6.493995 3.597984 48 1 0 -1.362289 7.421854 2.386822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897961 0.000000 3 F 8.727328 5.419623 0.000000 4 O 4.652490 4.243781 4.787523 0.000000 5 N 5.468035 3.876804 5.518105 2.838279 0.000000 6 N 5.979236 5.185412 6.114498 3.095673 1.352123 7 N 7.657231 5.296429 5.430008 4.449081 2.190449 8 N 2.553409 5.242666 7.426743 2.770949 4.366603 9 N 9.349653 12.645796 13.144442 8.992610 10.096930 10 C 7.256771 5.830111 6.016475 4.042150 2.082810 11 C 6.610018 3.990856 5.078709 3.763969 1.344968 12 C 4.096339 3.022607 5.800386 2.419329 1.446559 13 C 4.035667 2.885163 4.878664 1.403283 2.487889 14 C 2.848322 2.997965 5.891090 2.440437 3.845531 15 C 3.717896 3.811762 5.632888 2.949756 5.044114 16 C 1.734150 4.213120 7.180001 2.946682 4.274667 17 C 1.718486 6.313596 9.542235 4.991386 5.932149 18 C 2.540008 6.323921 8.796172 4.085312 5.333114 19 C 8.192793 11.533692 12.249043 7.962693 9.104215 20 C 3.986574 7.605248 9.490655 4.753396 6.023856 21 C 4.705170 8.676570 10.827594 6.062991 6.992194 22 C 6.079353 9.899905 11.620534 6.944588 7.890759 23 C 6.761566 10.172485 11.209430 6.747570 7.939999 24 C 6.292502 9.281085 9.923767 5.601229 7.101029 25 C 4.975518 7.967684 8.993267 4.472191 6.094453 26 C 5.263520 2.374783 3.622060 2.357015 2.981387 27 C 6.428990 3.623326 2.346592 2.643817 3.599240 28 C 7.598898 4.076019 1.343611 4.028213 4.600952 29 C 7.840522 3.615097 2.350452 4.941554 5.076315 30 C 6.919592 2.342543 3.607318 4.793807 4.656610 31 C 5.595859 1.355377 4.064537 3.683355 3.647095 32 H 8.053071 6.905062 6.651954 4.771013 3.124273 33 H 6.776049 3.368195 4.860336 4.238362 2.133906 34 H 4.139531 4.783919 5.734629 0.973461 3.216527 35 H 2.846876 2.274004 6.228563 3.356624 4.118078 36 H 2.454884 7.224000 10.620994 6.054082 6.857639 37 H 4.433062 8.678108 11.347790 6.562959 7.237676 38 H 6.778829 10.753837 12.659190 7.961521 8.728455 39 H 7.115176 9.728117 9.771161 5.790298 7.433895 40 H 4.914206 7.362748 8.001790 3.635648 5.618682 41 H 6.572587 4.511689 2.587987 2.244564 3.715244 42 H 8.874804 4.501562 2.594460 5.984713 6.038271 43 H 7.357435 2.554630 4.505868 5.763222 5.391128 44 H 4.135757 2.331825 6.137879 3.359692 2.076125 45 H 3.537566 3.864898 6.737996 2.713925 2.043659 46 H 4.210236 4.653436 5.517896 2.608926 5.162695 47 H 3.468248 4.388687 6.610666 3.934874 5.954060 48 H 4.612490 3.479031 4.914860 3.342989 5.239111 6 7 8 9 10 6 N 0.000000 7 N 2.261806 0.000000 8 N 4.456700 6.417152 0.000000 9 N 9.112955 11.201468 7.625556 0.000000 10 C 1.319924 1.359435 5.740854 9.890304 0.000000 11 C 2.203889 1.320496 5.641088 11.268794 2.087249 12 C 2.435419 3.601233 3.344072 9.964504 3.472360 13 C 3.303304 4.372579 2.957491 9.973203 4.272824 14 C 4.627271 5.866897 2.475115 10.039066 5.723395 15 C 5.746373 6.874925 3.183406 10.376686 6.757594 16 C 4.744637 6.429397 1.302476 8.885858 6.003514 17 C 6.063764 8.060764 2.305054 7.760260 7.382108 18 C 5.260023 7.368527 1.379562 6.862720 6.565188 19 C 8.188135 10.334097 6.483196 1.159625 9.051112 20 C 5.622514 7.851115 2.463250 5.388066 6.848700 21 C 6.504705 8.758729 3.726079 4.831095 7.693013 22 C 7.213011 9.467974 4.870905 3.508362 8.293350 23 C 7.140987 9.350764 5.080182 2.595379 8.124580 24 C 6.343782 8.502481 4.247627 3.510328 7.324475 25 C 5.533722 7.713585 2.868465 4.833118 6.646186 26 C 4.006638 4.281453 4.423305 11.317069 4.601851 27 C 4.350485 4.330526 5.191965 11.494982 4.678386 28 C 5.415763 4.866634 6.543195 12.810742 5.495825 29 C 6.109209 5.334036 7.211847 13.893130 6.176994 30 C 5.870341 5.290397 6.683613 13.755554 6.119021 31 C 4.887433 4.783771 5.352285 12.532467 5.380772 32 H 2.098850 2.150915 6.371605 9.601751 1.080689 33 H 3.231999 2.147838 6.118973 12.208338 3.146959 34 H 3.242120 4.981759 1.940328 8.135103 4.357284 35 H 5.105607 6.107479 3.316722 10.932609 6.143261 36 H 6.934272 8.958869 3.347549 7.716948 8.241865 37 H 6.867743 9.079542 4.064976 5.634773 8.082944 38 H 8.030480 10.270281 5.828076 3.489375 9.080934 39 H 6.608244 8.649501 4.888107 3.492967 7.464957 40 H 5.148686 7.210846 2.524757 5.647149 6.231078 41 H 4.139221 4.397468 4.943014 10.695664 4.477079 42 H 7.046154 6.042115 8.286728 14.896269 6.986457 43 H 6.668627 5.972821 7.441301 14.663509 6.894017 44 H 3.259722 3.972737 4.039305 10.879409 4.124244 45 H 2.514095 4.193925 2.733574 9.116955 3.749473 46 H 5.638809 6.896439 3.004013 9.654141 6.632322 47 H 6.652283 7.873354 3.486356 10.573950 7.727701 48 H 6.078274 6.862037 4.186217 11.334269 6.941455 11 12 13 14 15 11 C 0.000000 12 C 2.523730 0.000000 13 C 3.341604 1.553626 0.000000 14 C 4.761294 2.550017 1.563980 0.000000 15 C 5.836554 3.921454 2.559697 1.535521 0.000000 16 C 5.440523 2.967488 2.521512 1.506386 2.487555 17 C 7.217713 4.773880 4.811275 3.917204 4.684822 18 C 6.659809 4.353639 4.257898 3.669361 4.360761 19 C 10.313911 8.892897 8.893824 8.911531 9.278644 20 C 7.359484 5.316965 5.263415 4.932078 5.496191 21 C 8.328309 6.336369 6.493624 6.138019 6.788192 22 C 9.197243 7.408577 7.556322 7.334686 7.903433 23 C 9.199159 7.603461 7.591528 7.529655 7.943792 24 C 8.330639 6.779454 6.573387 6.590321 6.879971 25 C 7.367893 5.593674 5.325244 5.230726 5.568910 26 C 3.217781 2.512148 1.526275 2.538006 3.004412 27 C 3.594659 3.566315 2.532671 3.629346 3.683197 28 C 4.230167 4.701261 3.806307 4.779510 4.687216 29 C 4.542058 5.062781 4.350491 5.133879 5.129105 30 C 4.244113 4.382658 3.849023 4.427837 4.662344 31 C 3.587396 3.107869 2.563158 3.125045 3.627577 32 H 3.130588 4.458601 5.201579 6.632075 7.611860 33 H 1.080527 2.857254 3.530658 4.814840 5.834403 34 H 4.345916 2.647086 1.924565 2.497832 3.087587 35 H 4.881408 2.752360 2.166777 1.092317 2.155119 36 H 8.142774 5.732266 5.870399 4.953981 5.684695 37 H 8.567734 6.484177 6.781441 6.303206 7.068051 38 H 10.025580 8.260973 8.512780 8.264432 8.884324 39 H 8.582749 7.243396 6.918819 7.066087 7.217325 40 H 6.833963 5.127550 4.621759 4.608701 4.789702 41 H 3.891281 3.804695 2.724000 3.871192 3.833699 42 H 5.365738 6.107238 5.433317 6.185792 6.097471 43 H 4.904419 5.065733 4.698203 5.102173 5.375664 44 H 2.740650 1.090566 2.189773 2.811686 4.229895 45 H 3.310493 1.090420 2.180615 2.759130 4.195793 46 H 6.011375 4.217209 2.778592 2.168525 1.091939 47 H 6.795884 4.716856 3.511140 2.172471 1.092452 48 H 5.800496 4.243156 2.824341 2.173855 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.431777 0.000000 18 C 2.226536 1.365952 0.000000 19 C 7.735701 6.614200 5.703103 0.000000 20 C 3.596424 2.537565 1.474747 4.228444 0.000000 21 C 4.716982 3.035235 2.503590 3.719970 1.400009 22 C 5.972903 4.411866 3.775514 2.453726 2.420764 23 C 6.316824 5.203102 4.267357 1.435755 2.792690 24 C 5.538009 4.938750 3.764567 2.454503 2.420618 25 C 4.155289 3.756185 2.486664 3.721080 1.399575 26 C 3.866676 6.243446 5.750651 10.266521 6.753062 27 C 4.883155 7.243232 6.559369 10.509939 7.370433 28 C 6.138990 8.536805 7.913415 11.846796 8.752175 29 C 6.585628 8.990928 8.553457 12.889720 9.543369 30 C 5.873480 8.211901 7.955631 12.700934 9.081777 31 C 4.526756 6.845935 6.597963 11.456684 7.748369 32 H 6.796910 7.995713 7.090827 8.857648 7.164386 33 H 5.699688 7.613914 7.190969 11.222791 8.042500 34 H 2.465164 4.207904 3.187769 7.077938 3.781848 35 H 2.119921 4.266151 4.328661 9.791659 5.698963 36 H 3.490333 1.079730 2.208206 6.610550 2.939233 37 H 4.822661 2.754050 2.728843 4.585257 2.160669 38 H 6.860100 5.078131 4.649144 2.674232 3.403869 39 H 6.179678 5.875268 4.633390 2.675608 3.403741 40 H 3.777129 4.022007 2.685728 4.594842 2.150359 41 H 4.905516 7.147342 6.289271 9.753673 6.913461 42 H 7.651027 10.058844 9.631467 13.908885 10.615487 43 H 6.516322 8.769208 8.653619 13.590945 9.854738 44 H 3.360477 5.099393 4.953780 9.791460 6.061321 45 H 2.575135 3.926567 3.505116 8.032246 4.420759 46 H 2.772055 4.808713 4.205152 8.593187 5.105539 47 H 2.697698 4.501391 4.416476 9.466575 5.610762 48 H 3.440250 5.716871 5.413636 10.252303 6.539986 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407758 1.399480 0.000000 24 C 2.788235 2.425608 1.398900 0.000000 25 C 2.413756 2.788657 2.408001 1.386154 0.000000 26 C 8.008440 9.046224 9.004320 7.911516 6.708260 27 C 8.684387 9.588209 9.347527 8.142428 7.065735 28 C 10.067639 10.971802 10.708770 9.483771 8.431193 29 C 10.821041 11.824854 11.688944 10.519633 9.385675 30 C 10.294107 11.398199 11.424703 10.349479 9.126288 31 C 8.937050 10.065349 10.151556 9.126634 7.871296 32 H 7.918128 8.349565 8.075983 7.330479 6.844578 33 H 9.041444 9.997231 10.056053 9.168200 8.122547 34 H 5.099513 5.984860 5.824678 4.715356 3.535064 35 H 6.792949 8.061342 8.386672 7.535330 6.162823 36 H 2.942458 4.261373 5.271572 5.279643 4.279820 37 H 1.084515 2.133710 3.385959 3.872497 3.401271 38 H 2.147353 1.083915 2.156657 3.407144 3.872542 39 H 3.872225 3.407276 2.156114 1.084000 2.147853 40 H 3.394912 3.872218 3.391295 2.142957 1.083577 41 H 8.246221 9.035157 8.662480 7.404663 6.429716 42 H 11.899185 12.891928 12.728183 11.539329 10.427176 43 H 11.019795 12.176039 12.286116 11.257444 10.001588 44 H 6.998246 8.150806 8.472142 7.719652 6.495290 45 H 5.338812 6.427726 6.725362 6.024651 4.850653 46 H 6.464407 7.451224 7.321625 6.161240 4.929894 47 H 6.816496 7.973288 8.115716 7.142347 5.826406 48 H 7.845410 8.947618 8.940225 7.826604 6.544350 26 27 28 29 30 26 C 0.000000 27 C 1.393626 0.000000 28 C 2.405899 1.385454 0.000000 29 C 2.824649 2.428654 1.385074 0.000000 30 C 2.442801 2.786071 2.381294 1.390400 0.000000 31 C 1.394816 2.379030 2.720958 2.393784 1.384189 32 H 5.574733 5.511822 6.297422 7.067703 7.117939 33 H 3.037261 3.513785 3.888966 3.883240 3.446621 34 H 3.197205 3.608322 4.992930 5.876625 5.635516 35 H 2.756955 4.038703 4.997387 5.053735 4.097689 36 H 7.297003 8.318335 9.606790 10.030379 9.206794 37 H 8.304959 9.121438 10.490007 11.128771 10.477548 38 H 10.017328 10.604027 11.988378 12.811168 12.338791 39 H 8.140107 8.186906 9.475645 10.604528 10.575809 40 H 5.903971 6.146786 7.490736 8.494382 8.326076 41 H 2.145553 1.081626 2.146397 3.402968 3.867592 42 H 3.907614 3.404265 2.147028 1.083161 2.162625 43 H 3.409818 3.869002 3.377997 2.162635 1.083435 44 H 2.747685 3.986268 4.920926 4.979326 4.051893 45 H 3.461194 4.469852 5.690506 6.120276 5.428784 46 H 3.331557 3.677980 4.771978 5.478231 5.250619 47 H 4.011583 4.744010 5.669226 5.993618 5.430073 48 H 2.669698 3.206241 3.958782 4.274599 3.880453 31 32 33 34 35 31 C 0.000000 32 H 6.419730 0.000000 33 H 2.988691 4.161501 0.000000 34 H 4.435680 4.992842 4.912192 0.000000 35 H 2.822037 7.125913 4.730038 3.499111 0.000000 36 H 7.843335 8.807559 8.545077 5.247567 5.211425 37 H 9.098685 8.374906 9.215892 5.629477 6.804867 38 H 10.991497 9.094217 10.830578 7.005348 8.928457 39 H 9.429009 7.380560 9.445244 5.000865 8.073522 40 H 7.128811 6.495647 7.547068 2.760378 5.623839 41 H 3.366801 5.166182 4.088686 3.167124 4.521406 42 H 3.386794 7.829067 4.645430 6.929783 6.061356 43 H 2.135301 7.911749 3.973066 6.557203 4.570152 44 H 2.816178 5.159279 2.707716 3.629585 2.568402 45 H 4.111785 4.597304 3.801676 2.534715 3.067778 46 H 4.259882 7.379163 6.165530 2.658032 3.061136 47 H 4.436163 8.580389 6.760143 3.901993 2.515010 48 H 3.080459 7.836926 5.637173 3.752217 2.474192 36 37 38 39 40 36 H 0.000000 37 H 2.337291 0.000000 38 H 4.727324 2.458564 0.000000 39 H 6.290105 4.956447 4.301658 0.000000 40 H 4.745656 4.297095 4.956111 2.473158 0.000000 41 H 8.223081 8.794891 10.073277 7.346596 5.466054 42 H 11.094374 12.211870 13.882680 11.583631 9.516253 43 H 9.714874 11.119320 13.084731 11.536352 9.243124 44 H 5.990092 7.000370 8.947199 8.244602 6.076805 45 H 4.832648 5.442366 7.239875 6.600234 4.559612 46 H 5.819644 6.902016 8.478670 6.382413 4.041731 47 H 5.393345 7.007697 8.907903 7.553251 5.154874 48 H 6.714608 8.126640 9.938465 8.088233 5.701668 41 42 43 44 45 41 H 0.000000 42 H 4.287575 0.000000 43 H 4.950602 2.519728 0.000000 44 H 4.468518 5.976079 4.532002 0.000000 45 H 4.538958 7.175341 6.084318 1.772623 0.000000 46 H 3.517264 6.438685 6.085458 4.761625 4.406758 47 H 4.912376 6.913775 6.011135 4.912913 4.850357 48 H 3.563666 5.176362 4.579273 4.426443 4.754191 46 47 48 46 H 0.000000 47 H 1.776307 0.000000 48 H 1.774102 1.771582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322309 0.0729907 0.0655192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5712255534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5287726709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000040 0.000202 -0.000176 Rot= 1.000000 -0.000004 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2584 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3670 3669. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265738 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006002 0.000001622 0.000001238 2 9 0.000011204 -0.000007341 -0.000003727 3 9 0.000018140 -0.000005707 -0.000009647 4 8 0.000010776 -0.000006784 0.000000522 5 7 -0.000015593 0.000027601 -0.000032535 6 7 0.000008329 0.000026894 -0.000005218 7 7 0.000020805 0.000007604 -0.000001968 8 7 -0.000011400 -0.000016944 0.000012077 9 7 0.000039490 0.000027006 0.000009746 10 6 0.000027257 -0.000022801 0.000026313 11 6 -0.000018059 -0.000018546 0.000006954 12 6 -0.000021381 -0.000032135 -0.000001191 13 6 0.000000640 0.000036555 -0.000028487 14 6 -0.000041413 -0.000027134 -0.000008791 15 6 0.000024636 0.000009313 0.000005013 16 6 0.000017170 0.000022361 -0.000006207 17 6 0.000003132 0.000008819 -0.000014411 18 6 0.000003941 -0.000002914 0.000004639 19 6 -0.000064063 -0.000066419 -0.000009532 20 6 0.000004098 -0.000001933 0.000003039 21 6 -0.000009187 0.000000096 -0.000019681 22 6 0.000028840 -0.000011134 0.000016829 23 6 0.000009564 0.000035873 -0.000006141 24 6 0.000021803 -0.000009454 0.000013529 25 6 -0.000020935 0.000007208 -0.000000824 26 6 -0.000022527 0.000000838 0.000012590 27 6 0.000001008 0.000010154 -0.000010231 28 6 -0.000012558 0.000003362 0.000023701 29 6 -0.000008365 -0.000002821 0.000001607 30 6 0.000000191 0.000004510 -0.000009959 31 6 0.000000315 0.000001735 0.000028816 32 1 0.000005437 0.000000976 -0.000001443 33 1 -0.000006310 -0.000002163 0.000008134 34 1 0.000009729 -0.000004013 0.000008336 35 1 0.000003360 -0.000001827 -0.000000418 36 1 0.000001214 0.000001452 -0.000001853 37 1 0.000002322 -0.000004656 -0.000002701 38 1 0.000002409 -0.000000409 -0.000006849 39 1 -0.000007322 0.000002257 0.000001367 40 1 -0.000005333 -0.000001068 0.000001116 41 1 0.000002644 -0.000004836 -0.000004781 42 1 -0.000001869 0.000003226 -0.000001141 43 1 0.000004437 0.000001363 -0.000000808 44 1 0.000006823 0.000004618 -0.000000133 45 1 0.000004078 0.000003053 -0.000000670 46 1 -0.000010208 -0.000006232 -0.000006173 47 1 -0.000007458 0.000002632 0.000001554 48 1 -0.000003812 0.000006144 0.000008400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066419 RMS 0.000015507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000079689 RMS 0.000009389 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= -3.95D-07 DEPred=-4.86D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 7.14D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00296 0.00351 0.00761 0.00907 Eigenvalues --- 0.01092 0.01109 0.01304 0.01599 0.01617 Eigenvalues --- 0.01795 0.01797 0.01961 0.02100 0.02102 Eigenvalues --- 0.02149 0.02162 0.02182 0.02190 0.02193 Eigenvalues --- 0.02204 0.02209 0.02217 0.02221 0.02225 Eigenvalues --- 0.02243 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02374 0.02434 0.02458 0.02531 0.02573 Eigenvalues --- 0.02911 0.04134 0.04433 0.04847 0.05100 Eigenvalues --- 0.05412 0.05562 0.05621 0.05713 0.05898 Eigenvalues --- 0.06861 0.08026 0.08255 0.09488 0.12687 Eigenvalues --- 0.15634 0.15686 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16026 0.16105 0.16421 0.17437 Eigenvalues --- 0.18625 0.19124 0.20581 0.22022 0.22274 Eigenvalues --- 0.22489 0.22859 0.23303 0.23496 0.23699 Eigenvalues --- 0.23977 0.24453 0.24683 0.24958 0.24986 Eigenvalues --- 0.25000 0.25026 0.25232 0.25571 0.25895 Eigenvalues --- 0.26575 0.27980 0.28939 0.29391 0.30589 Eigenvalues --- 0.30936 0.32818 0.33975 0.34495 0.34508 Eigenvalues --- 0.34588 0.34644 0.34798 0.35004 0.35252 Eigenvalues --- 0.35392 0.35503 0.35524 0.35556 0.35567 Eigenvalues --- 0.35607 0.35798 0.35895 0.36046 0.36371 Eigenvalues --- 0.38274 0.39205 0.40070 0.41972 0.42592 Eigenvalues --- 0.43157 0.43461 0.44589 0.45858 0.46391 Eigenvalues --- 0.46800 0.46890 0.47020 0.47233 0.47564 Eigenvalues --- 0.47861 0.48224 0.48727 0.50253 0.52226 Eigenvalues --- 0.52762 0.53573 0.53990 0.56165 0.59864 Eigenvalues --- 0.64101 0.65773 1.28043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.68027842D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80329 0.15123 0.00414 0.01148 0.02985 Iteration 1 RMS(Cart)= 0.00131538 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 0.00000 0.00001 -0.00004 -0.00003 3.27704 R2 3.24747 -0.00001 0.00000 -0.00003 -0.00003 3.24744 R3 2.56129 -0.00001 -0.00001 -0.00002 -0.00003 2.56127 R4 2.53906 0.00002 0.00002 0.00003 0.00004 2.53910 R5 2.65182 0.00002 0.00002 0.00006 0.00007 2.65189 R6 1.83957 0.00001 0.00000 0.00005 0.00004 1.83962 R7 2.55514 0.00002 0.00002 -0.00004 -0.00002 2.55512 R8 2.54162 -0.00002 -0.00001 0.00000 -0.00002 2.54160 R9 2.73360 0.00002 0.00000 0.00008 0.00008 2.73368 R10 2.49429 -0.00001 0.00000 0.00000 -0.00001 2.49429 R11 2.56896 0.00001 -0.00001 0.00005 0.00005 2.56901 R12 2.49538 0.00004 0.00001 0.00002 0.00003 2.49541 R13 2.46132 0.00001 -0.00001 0.00007 0.00005 2.46138 R14 2.60699 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19137 0.00002 0.00000 0.00004 0.00003 2.19141 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04220 R17 2.04190 0.00000 0.00000 -0.00002 -0.00002 2.04188 R18 2.93593 0.00000 -0.00002 0.00005 0.00003 2.93595 R19 2.06087 0.00000 0.00001 -0.00006 -0.00005 2.06082 R20 2.06060 0.00000 0.00000 -0.00002 -0.00002 2.06058 R21 2.95549 0.00003 -0.00005 0.00023 0.00018 2.95567 R22 2.88424 -0.00002 -0.00003 0.00002 -0.00001 2.88423 R23 2.90171 -0.00001 0.00000 -0.00002 -0.00002 2.90169 R24 2.84666 0.00000 0.00000 -0.00002 -0.00002 2.84664 R25 2.06418 0.00000 0.00001 -0.00006 -0.00005 2.06413 R26 2.06347 0.00000 0.00000 0.00000 0.00000 2.06346 R27 2.06444 0.00000 0.00001 -0.00003 -0.00002 2.06442 R28 2.06414 -0.00001 0.00000 -0.00001 -0.00001 2.06413 R29 2.58127 0.00000 0.00000 0.00001 0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78687 0.00001 0.00000 0.00005 0.00004 2.78691 R32 2.71318 0.00000 0.00002 -0.00007 -0.00005 2.71313 R33 2.64563 -0.00001 -0.00002 0.00006 0.00004 2.64567 R34 2.64481 -0.00001 -0.00003 0.00007 0.00004 2.64485 R35 2.61835 0.00002 0.00001 0.00001 0.00002 2.61837 R36 2.04944 0.00000 0.00000 -0.00003 -0.00002 2.04941 R37 2.64463 -0.00002 -0.00003 0.00005 0.00003 2.64466 R38 2.04830 -0.00001 0.00000 -0.00001 -0.00001 2.04829 R39 2.64354 -0.00001 -0.00001 0.00003 0.00002 2.64356 R40 2.61945 0.00002 0.00001 0.00001 0.00002 2.61947 R41 2.04846 -0.00001 -0.00001 -0.00001 -0.00001 2.04845 R42 2.04766 0.00000 0.00000 -0.00002 -0.00001 2.04765 R43 2.63357 0.00001 0.00000 0.00002 0.00002 2.63359 R44 2.63582 -0.00002 0.00000 -0.00003 -0.00003 2.63579 R45 2.61813 -0.00001 -0.00001 0.00000 -0.00001 2.61812 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04399 R47 2.61741 0.00000 -0.00001 0.00003 0.00002 2.61744 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62745 R49 2.04688 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61574 0.00001 0.00000 0.00002 0.00002 2.61576 R51 2.04740 0.00000 0.00000 -0.00001 -0.00001 2.04738 A1 1.56292 0.00000 -0.00001 -0.00001 -0.00002 1.56291 A2 1.86304 0.00002 -0.00001 0.00015 0.00014 1.86319 A3 1.91284 -0.00001 -0.00001 0.00004 0.00004 1.91288 A4 2.11058 0.00000 -0.00002 0.00001 -0.00001 2.11057 A5 2.25776 0.00001 0.00002 -0.00003 -0.00001 2.25775 A6 1.78756 0.00003 0.00000 -0.00003 -0.00003 1.78753 A7 1.78547 0.00000 0.00000 -0.00004 -0.00005 1.78542 A8 1.95826 0.00000 0.00001 -0.00004 -0.00003 1.95822 A9 2.00985 -0.00002 0.00000 0.00003 0.00003 2.00989 A10 2.12241 0.00001 0.00001 -0.00003 -0.00002 2.12239 A11 2.15090 0.00001 -0.00001 0.00000 -0.00001 2.15089 A12 1.92903 0.00000 0.00001 0.00000 0.00000 1.92903 A13 2.14432 -0.00001 0.00001 -0.00009 -0.00007 2.14424 A14 2.20982 0.00001 -0.00002 0.00009 0.00007 2.20989 A15 1.95465 0.00000 0.00002 -0.00006 -0.00004 1.95461 A16 1.90282 -0.00001 -0.00001 -0.00008 -0.00009 1.90273 A17 1.85845 0.00000 -0.00005 0.00016 0.00011 1.85856 A18 1.93025 0.00000 0.00001 0.00003 0.00004 1.93029 A19 1.91781 0.00000 -0.00001 0.00004 0.00003 1.91784 A20 1.89775 0.00000 0.00003 -0.00009 -0.00005 1.89770 A21 1.91471 0.00000 -0.00001 -0.00003 -0.00004 1.91467 A22 1.92939 0.00001 0.00000 0.00007 0.00007 1.92946 A23 1.86858 0.00000 -0.00001 0.00010 0.00009 1.86866 A24 1.91564 0.00000 -0.00002 0.00002 0.00001 1.91564 A25 1.90768 0.00000 0.00004 -0.00015 -0.00011 1.90757 A26 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92723 A27 1.94333 0.00000 0.00003 -0.00001 0.00002 1.94335 A28 1.92692 0.00001 0.00004 -0.00015 -0.00011 1.92682 A29 1.88493 -0.00001 -0.00005 0.00009 0.00004 1.88497 A30 1.91496 0.00000 -0.00005 0.00022 0.00017 1.91512 A31 1.90286 0.00000 0.00002 -0.00008 -0.00006 1.90280 A32 1.88968 0.00000 0.00001 -0.00008 -0.00006 1.88961 A33 1.92158 0.00002 0.00000 0.00018 0.00018 1.92176 A34 1.92650 -0.00001 0.00001 -0.00011 -0.00010 1.92639 A35 1.92857 -0.00001 0.00001 -0.00010 -0.00009 1.92848 A36 1.89920 0.00000 -0.00001 0.00000 -0.00001 1.89919 A37 1.89593 0.00000 0.00000 0.00005 0.00005 1.89598 A38 1.89133 0.00000 -0.00001 -0.00002 -0.00003 1.89130 A39 1.98454 0.00000 0.00000 0.00003 0.00003 1.98457 A40 2.14469 -0.00003 -0.00006 0.00009 0.00003 2.14472 A41 2.15387 0.00003 0.00006 -0.00012 -0.00006 2.15381 A42 1.92597 0.00001 0.00001 0.00003 0.00004 1.92601 A43 2.11063 -0.00001 0.00001 -0.00007 -0.00006 2.11057 A44 2.24634 -0.00001 -0.00002 0.00003 0.00002 2.24636 A45 1.99297 -0.00001 -0.00001 0.00000 -0.00001 1.99296 A46 2.08168 0.00001 0.00001 0.00001 0.00002 2.08170 A47 2.20848 0.00000 0.00000 -0.00001 0.00000 2.20848 A48 2.11363 0.00001 0.00000 0.00001 0.00001 2.11364 A49 2.09042 0.00000 0.00001 -0.00001 -0.00001 2.09042 A50 2.07913 -0.00001 -0.00001 0.00001 0.00000 2.07913 A51 2.10648 0.00001 0.00001 0.00000 0.00000 2.10648 A52 2.09971 0.00000 -0.00002 0.00005 0.00003 2.09974 A53 2.07683 0.00000 0.00001 -0.00004 -0.00003 2.07680 A54 2.08841 0.00000 0.00001 -0.00005 -0.00004 2.08838 A55 2.10002 0.00000 0.00001 -0.00004 -0.00003 2.09999 A56 2.09471 0.00000 -0.00002 0.00009 0.00007 2.09478 A57 2.09196 0.00000 0.00001 -0.00005 -0.00004 2.09192 A58 2.09376 0.00000 0.00001 -0.00005 -0.00003 2.09373 A59 2.09746 0.00000 -0.00002 0.00009 0.00007 2.09753 A60 2.08876 0.00000 0.00001 -0.00007 -0.00006 2.08870 A61 2.09456 0.00000 -0.00002 0.00009 0.00007 2.09463 A62 2.09986 0.00000 0.00000 -0.00002 -0.00001 2.09985 A63 2.10608 0.00001 0.00000 0.00003 0.00003 2.10611 A64 2.08473 -0.00001 -0.00001 0.00001 0.00000 2.08473 A65 2.09236 0.00000 0.00001 -0.00004 -0.00003 2.09233 A66 2.09865 0.00001 -0.00001 0.00004 0.00003 2.09868 A67 2.14000 -0.00001 0.00000 -0.00001 -0.00001 2.13999 A68 2.04409 0.00000 0.00001 -0.00003 -0.00002 2.04406 A69 2.09316 0.00000 -0.00001 0.00002 0.00002 2.09318 A70 2.08824 0.00000 0.00001 0.00002 0.00003 2.08827 A71 2.10176 -0.00001 0.00000 -0.00005 -0.00005 2.10172 A72 2.06982 0.00000 0.00000 -0.00001 -0.00002 2.06980 A73 2.07585 0.00000 -0.00001 0.00005 0.00004 2.07589 A74 2.13752 0.00000 0.00001 -0.00003 -0.00002 2.13750 A75 2.06264 0.00000 -0.00001 0.00002 0.00001 2.06265 A76 2.10126 0.00000 0.00001 0.00000 0.00001 2.10127 A77 2.11929 0.00000 0.00000 -0.00003 -0.00003 2.11926 A78 2.08137 0.00000 0.00001 -0.00003 -0.00002 2.08135 A79 2.11892 0.00000 0.00000 -0.00002 -0.00003 2.11889 A80 2.08289 0.00000 0.00000 0.00005 0.00005 2.08294 A81 2.08420 0.00000 0.00001 -0.00004 -0.00003 2.08417 A82 2.05134 0.00001 0.00000 0.00000 0.00001 2.05134 A83 2.14760 0.00000 -0.00001 0.00004 0.00003 2.14762 A84 3.14061 0.00002 0.00018 0.00028 0.00046 3.14107 A85 3.14397 -0.00008 -0.00039 -0.00249 -0.00289 3.14109 D1 -0.00011 0.00000 -0.00017 0.00056 0.00039 0.00028 D2 3.12813 0.00000 -0.00019 0.00038 0.00019 3.12832 D3 0.00825 0.00000 0.00017 -0.00056 -0.00039 0.00785 D4 -3.11208 0.00000 0.00004 -0.00017 -0.00013 -3.11221 D5 1.24427 0.00000 -0.00025 0.00086 0.00061 1.24489 D6 -0.87068 0.00000 -0.00022 0.00081 0.00059 -0.87009 D7 -2.97067 0.00000 -0.00021 0.00072 0.00051 -2.97015 D8 0.00572 -0.00001 0.00003 -0.00024 -0.00021 0.00551 D9 3.08546 0.00000 -0.00012 0.00017 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0.01484 0.00000 0.00002 -0.00006 -0.00004 0.01480 D29 -3.13718 0.00000 -0.00004 0.00015 0.00011 -3.13707 D30 0.94153 0.00000 -0.00032 0.00123 0.00091 0.94244 D31 3.06475 0.00001 -0.00034 0.00131 0.00097 3.06572 D32 -1.10236 0.00000 -0.00033 0.00121 0.00089 -1.10147 D33 3.06776 -0.00001 -0.00031 0.00111 0.00080 3.06856 D34 -1.09221 0.00000 -0.00033 0.00118 0.00086 -1.09135 D35 1.02387 0.00000 -0.00031 0.00109 0.00078 1.02465 D36 -1.12017 0.00000 -0.00027 0.00104 0.00078 -1.11939 D37 1.00305 0.00001 -0.00028 0.00112 0.00084 1.00388 D38 3.11912 0.00000 -0.00027 0.00103 0.00076 3.11988 D39 -1.03738 0.00000 -0.00010 0.00017 0.00007 -1.03730 D40 1.09423 0.00000 -0.00011 0.00034 0.00022 1.09445 D41 -3.12597 0.00000 -0.00010 0.00022 0.00011 -3.12586 D42 3.13141 -0.00001 -0.00007 0.00015 0.00007 3.13148 D43 -1.02017 0.00000 -0.00009 0.00031 0.00022 -1.01995 D44 1.04281 0.00000 -0.00008 0.00019 0.00011 1.04293 D45 1.02714 0.00000 -0.00011 0.00032 0.00021 1.02735 D46 -3.12444 0.00001 -0.00013 0.00049 0.00036 -3.12408 D47 -1.06146 0.00000 -0.00012 0.00037 0.00025 -1.06120 D48 -0.03110 0.00000 -0.00008 -0.00006 -0.00014 -0.03124 D49 -3.13945 0.00000 -0.00004 -0.00011 -0.00015 -3.13960 D50 2.04170 0.00000 -0.00008 -0.00012 -0.00020 2.04151 D51 -1.06664 0.00000 -0.00004 -0.00017 -0.00021 -1.06685 D52 -2.13246 0.00000 -0.00007 -0.00019 -0.00026 -2.13272 D53 1.04238 0.00000 -0.00003 -0.00025 -0.00028 1.04210 D54 1.00430 0.00001 -0.00002 0.00044 0.00042 1.00472 D55 3.10137 0.00001 -0.00002 0.00048 0.00046 3.10183 D56 -1.09004 0.00000 -0.00002 0.00033 0.00031 -1.08973 D57 -1.13421 0.00000 -0.00005 0.00049 0.00043 -1.13378 D58 0.96286 0.00000 -0.00006 0.00053 0.00047 0.96333 D59 3.05463 -0.00001 -0.00005 0.00037 0.00032 3.05495 D60 3.08222 0.00000 -0.00005 0.00050 0.00045 3.08267 D61 -1.10389 0.00000 -0.00005 0.00054 0.00049 -1.10340 D62 0.98788 0.00000 -0.00005 0.00038 0.00033 0.98821 D63 2.36924 -0.00001 0.00043 -0.00148 -0.00105 2.36818 D64 -0.78700 -0.00001 0.00040 -0.00168 -0.00128 -0.78827 D65 -1.76573 0.00000 0.00046 -0.00145 -0.00099 -1.76672 D66 1.36122 0.00000 0.00043 -0.00165 -0.00121 1.36001 D67 0.30916 0.00000 0.00045 -0.00146 -0.00101 0.30816 D68 -2.84707 -0.00001 0.00043 -0.00166 -0.00123 -2.84830 D69 -0.01463 0.00000 -0.00015 0.00048 0.00033 -0.01430 D70 3.13829 0.00000 -0.00008 0.00024 0.00017 3.13845 D71 3.10359 0.00000 0.00000 0.00004 0.00004 3.10363 D72 -0.02668 0.00000 0.00007 -0.00019 -0.00012 -0.02681 D73 2.83123 0.00000 -0.00013 0.00051 0.00038 2.83161 D74 -0.30870 0.00000 -0.00014 0.00055 0.00042 -0.30828 D75 -0.32221 0.00000 -0.00020 0.00075 0.00056 -0.32165 D76 2.82106 0.00000 -0.00021 0.00079 0.00059 2.82164 D77 3.13127 0.00000 0.00000 0.00009 0.00009 3.13136 D78 -0.02967 0.00000 -0.00002 0.00017 0.00015 -0.02952 D79 -0.01198 0.00000 0.00001 0.00005 0.00006 -0.01193 D80 3.11027 0.00000 -0.00001 0.00012 0.00012 3.11038 D81 -3.13492 0.00000 0.00001 -0.00009 -0.00008 -3.13500 D82 0.00082 0.00000 0.00001 -0.00011 -0.00010 0.00072 D83 0.00831 0.00000 0.00000 -0.00005 -0.00005 0.00826 D84 -3.13914 0.00000 0.00000 -0.00007 -0.00007 -3.13920 D85 0.00732 0.00000 -0.00001 -0.00003 -0.00004 0.00729 D86 3.13903 0.00000 -0.00001 0.00004 0.00002 3.13905 D87 -3.11517 0.00000 0.00001 -0.00011 -0.00010 -3.11527 D88 0.01653 0.00000 0.00000 -0.00004 -0.00004 0.01649 D89 3.13890 0.00000 0.00001 0.00006 0.00008 3.13897 D90 0.00109 0.00000 0.00001 0.00001 0.00002 0.00112 D91 0.00717 0.00000 0.00001 0.00000 0.00001 0.00718 D92 -3.13064 0.00000 0.00001 -0.00005 -0.00004 -3.13068 D93 3.14068 0.00000 -0.00001 -0.00007 -0.00007 3.14061 D94 0.00183 0.00000 -0.00001 -0.00002 -0.00003 0.00180 D95 -0.00470 0.00000 0.00000 -0.00002 -0.00002 -0.00472 D96 3.13963 0.00000 0.00000 0.00003 0.00002 3.13965 D97 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D98 -3.13577 0.00000 0.00000 0.00005 0.00005 -3.13573 D99 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D100 0.00307 0.00000 0.00000 0.00001 0.00000 0.00307 D101 -3.10876 0.00000 0.00003 -0.00004 -0.00001 -3.10877 D102 0.02590 0.00000 0.00001 0.00011 0.00012 0.02602 D103 0.00137 0.00000 -0.00001 0.00001 0.00001 0.00137 D104 3.13603 0.00000 -0.00003 0.00016 0.00013 3.13616 D105 -0.02346 0.00000 -0.00004 -0.00004 -0.00009 -0.02354 D106 3.10735 0.00000 -0.00002 0.00008 0.00006 3.10741 D107 -3.13278 0.00000 -0.00001 -0.00009 -0.00010 -3.13288 D108 -0.00197 0.00000 0.00002 0.00003 0.00004 -0.00193 D109 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D110 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D111 0.00521 0.00000 0.00002 -0.00015 -0.00013 0.00508 D112 -3.13447 0.00000 0.00002 -0.00022 -0.00020 -3.13467 D113 -3.14081 0.00000 0.00000 0.00002 0.00002 -3.14079 D114 -0.00011 0.00000 0.00000 -0.00003 -0.00002 -0.00014 D115 -0.00114 0.00000 0.00001 0.00008 0.00009 -0.00105 D116 3.13956 0.00000 0.00000 0.00004 0.00004 3.13961 D117 0.00056 0.00000 0.00000 -0.00004 -0.00004 0.00052 D118 3.14127 0.00000 0.00000 -0.00004 -0.00004 3.14123 D119 -3.14012 0.00000 0.00001 0.00000 0.00001 -3.14012 D120 0.00058 0.00000 0.00000 0.00000 0.00001 0.00059 D121 3.13201 0.00000 0.00001 0.00011 0.00011 3.13212 D122 0.00101 0.00000 -0.00001 -0.00001 -0.00003 0.00098 D123 -0.00872 0.00000 0.00001 0.00010 0.00011 -0.00860 D124 -3.13971 0.00000 -0.00001 -0.00002 -0.00003 -3.13974 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006100 0.000006 NO RMS Displacement 0.001316 0.000004 NO Predicted change in Energy=-1.620786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991937 7.925602 6.672897 2 9 0 -2.016402 10.808190 2.836582 3 9 0 2.402339 9.484185 -0.008429 4 8 0 1.073733 8.394916 4.460381 5 7 0 1.118923 11.162991 5.088036 6 7 0 2.141932 10.900173 5.932180 7 7 0 2.715491 12.531092 4.473724 8 7 0 -0.509476 7.358056 6.484927 9 7 0 3.787048 4.285426 11.984455 10 6 0 3.070497 11.745032 5.524539 11 6 0 1.481609 12.130522 4.227074 12 6 0 -0.105493 10.394499 5.141771 13 6 0 -0.065143 9.168418 4.188411 14 6 0 -1.363851 8.315633 4.368523 15 6 0 -1.368470 7.099571 3.430996 16 6 0 -1.496760 7.856808 5.797151 17 6 0 -2.208162 7.236777 8.038312 18 6 0 -0.889535 7.008806 7.764291 19 6 0 2.996508 4.747449 11.272870 20 6 0 0.110973 6.432447 8.681757 21 6 0 -0.107168 6.404157 10.064398 22 6 0 0.833302 5.849667 10.917565 23 6 0 2.017579 5.320150 10.392512 24 6 0 2.251378 5.351646 9.013638 25 6 0 1.301651 5.904927 8.169039 26 6 0 0.057229 9.654348 2.746748 27 6 0 1.182745 9.332405 1.990586 28 6 0 1.305127 9.809437 0.695621 29 6 0 0.341294 10.608671 0.103407 30 6 0 -0.787220 10.936346 0.846554 31 6 0 -0.907711 10.458183 2.139941 32 1 0 4.036336 11.800649 6.006147 33 1 0 0.823821 12.506454 3.456679 34 1 0 0.919231 7.959670 5.317329 35 1 0 -2.220328 8.950880 4.131857 36 1 0 -2.756371 7.023234 8.943674 37 1 0 -1.009878 6.833603 10.484913 38 1 0 0.659277 5.833075 11.987283 39 1 0 3.170408 4.942358 8.610019 40 1 0 1.476850 5.926154 7.099938 41 1 0 1.959103 8.715536 2.422645 42 1 0 0.472336 10.964656 -0.911164 43 1 0 -1.573168 11.558252 0.435048 44 1 0 -0.944759 11.045418 4.894350 45 1 0 -0.215079 10.058701 6.173383 46 1 0 -0.485927 6.482594 3.612063 47 1 0 -2.262129 6.493871 3.598126 48 1 0 -1.361115 7.421373 2.387213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896764 0.000000 3 F 8.727400 5.419626 0.000000 4 O 4.652435 4.243767 4.787689 0.000000 5 N 5.467324 3.876234 5.517200 2.838703 0.000000 6 N 5.979410 5.184875 6.112583 3.095732 1.352109 7 N 7.656477 5.295228 5.428757 4.450113 2.190459 8 N 2.553439 5.242583 7.427164 2.771356 4.368125 9 N 9.349768 12.645555 13.144344 8.992311 10.098533 10 C 7.256712 5.829179 6.014282 4.042620 2.082774 11 C 6.608784 3.989751 5.078418 3.765043 1.344959 12 C 4.095285 3.022683 5.800211 2.419339 1.446603 13 C 4.035267 2.885084 4.878693 1.403322 2.487902 14 C 2.848320 2.997584 5.891300 2.440603 3.845687 15 C 3.718587 3.811430 5.633385 2.949900 5.044233 16 C 1.734133 4.212559 7.180257 2.946854 4.274983 17 C 1.718470 6.312666 9.542410 4.991363 5.932013 18 C 2.540030 6.323565 8.796540 4.085529 5.334182 19 C 8.192794 11.533985 12.249792 7.963107 9.106958 20 C 3.986612 7.605190 9.491195 4.753756 6.025681 21 C 4.705206 8.676520 10.828020 6.063221 6.993852 22 C 6.079405 9.900003 11.621056 6.944877 7.892807 23 C 6.761595 10.172693 11.210121 6.747978 7.942534 24 C 6.292588 9.281371 9.924634 5.601829 7.103840 25 C 4.975587 7.967846 8.994086 4.472821 6.096983 26 C 5.263138 2.374735 3.622085 2.357115 2.980743 27 C 6.428927 3.623285 2.346595 2.643986 3.598515 28 C 7.598777 4.076000 1.343633 4.028379 4.600009 29 C 7.840120 3.615077 2.350507 4.941701 5.075284 30 C 6.918932 2.342546 3.607361 4.793930 4.655633 31 C 5.595146 1.355363 4.064554 3.683427 3.646267 32 H 8.053395 6.904112 6.649141 4.771313 3.124234 33 H 6.774088 3.366822 4.861358 4.239649 2.133847 34 H 4.139560 4.783944 5.734759 0.973483 3.217720 35 H 2.846657 2.273527 6.228598 3.356764 4.118046 36 H 2.454829 7.222881 10.621144 6.054016 6.857217 37 H 4.433112 8.677984 11.348085 6.563087 7.238900 38 H 6.778844 10.753900 12.659620 7.961724 8.730343 39 H 7.115243 9.728492 9.772193 5.791000 7.437017 40 H 4.914286 7.362968 8.002812 3.636557 5.621416 41 H 6.572780 4.511672 2.587933 2.244782 3.714868 42 H 8.874403 4.501544 2.594540 5.984877 6.037203 43 H 7.356617 2.554685 4.505894 5.763341 5.390165 44 H 4.133693 2.332189 6.138220 3.359732 2.076082 45 H 3.537028 3.865326 6.737636 2.713594 2.043770 46 H 4.210826 4.653440 5.519021 2.609436 5.163347 47 H 3.469394 4.387901 6.611087 3.935154 5.954160 48 H 4.613124 3.478773 4.915066 3.342798 5.238772 6 7 8 9 10 6 N 0.000000 7 N 2.261849 0.000000 8 N 4.458934 6.419163 0.000000 9 N 9.115444 11.204924 7.625351 0.000000 10 C 1.319921 1.359460 5.743179 9.893922 0.000000 11 C 2.203899 1.320513 5.642584 11.271093 2.087242 12 C 2.435441 3.601287 3.344736 9.964686 3.472371 13 C 3.303163 4.372746 2.957841 9.973027 4.272753 14 C 4.627676 5.867043 2.475091 10.038762 5.723687 15 C 5.746601 6.875132 3.182951 10.375954 6.757785 16 C 4.745565 6.429887 1.302505 8.885725 6.004368 17 C 6.064617 8.060919 2.305048 7.760481 7.382930 18 C 5.262049 7.370189 1.379563 6.862725 6.567357 19 C 8.192026 10.338881 6.483178 1.159643 9.056211 20 C 5.625438 7.853950 2.463284 5.388046 6.852034 21 C 6.507521 8.761414 3.726175 4.831206 7.696286 22 C 7.216245 9.471387 4.870993 3.508521 8.297295 23 C 7.144697 9.355043 5.080186 2.595371 8.129263 24 C 6.347718 8.507096 4.247632 3.510108 7.329404 25 C 5.537337 7.717536 2.868449 4.832947 6.650491 26 C 4.005627 4.280708 4.423584 11.316895 4.600746 27 C 4.349034 4.329767 5.192376 11.494860 4.676879 28 C 5.414009 4.865243 6.543556 12.810636 5.493769 29 C 6.107525 5.332184 7.212081 13.893018 6.174831 30 C 5.868972 5.288531 6.683753 13.755417 6.117147 31 C 4.886384 4.782372 5.352409 12.532284 5.379370 32 H 2.098832 2.150930 6.374188 9.606294 1.080687 33 H 3.231974 2.147883 6.119965 12.210200 3.146960 34 H 3.243393 4.983586 1.940729 8.134802 4.358882 35 H 5.105900 6.107135 3.316782 10.932443 6.143262 36 H 6.934920 8.958695 3.347547 7.717400 8.242466 37 H 6.870100 9.081528 4.065137 5.634920 8.085599 38 H 8.033556 10.273511 5.828162 3.489724 9.084728 39 H 6.612423 8.654754 4.888063 3.492653 7.470378 40 H 5.152365 7.215015 2.524693 5.646903 6.235458 41 H 4.137983 4.397444 4.943559 10.695582 4.476024 42 H 7.044364 6.040073 8.286959 14.896188 6.984103 43 H 6.667346 5.970755 7.441379 14.663380 6.892128 44 H 3.259731 3.972604 4.039312 10.879203 4.124181 45 H 2.514310 4.194019 2.734449 9.116812 3.749629 46 H 5.639467 6.897526 3.003387 9.653124 6.633171 47 H 6.652748 7.873462 3.486005 10.573565 7.728043 48 H 6.077843 6.861594 4.185757 11.333349 6.940895 11 12 13 14 15 11 C 0.000000 12 C 2.523755 0.000000 13 C 3.341856 1.553640 0.000000 14 C 4.761306 2.550110 1.564073 0.000000 15 C 5.836708 3.921532 2.559778 1.535508 0.000000 16 C 5.440630 2.967326 2.521486 1.506374 2.487681 17 C 7.217249 4.773089 4.810977 3.917160 4.685218 18 C 6.660797 4.353763 4.257988 3.669335 4.360627 19 C 10.317361 8.893929 8.894281 8.911491 9.277958 20 C 7.361447 5.317538 5.263716 4.932087 5.495843 21 C 8.330055 6.336804 6.493852 6.138076 6.787967 22 C 9.199572 7.409226 7.556641 7.334741 7.903087 23 C 9.202232 7.604390 7.591954 7.529638 7.943197 24 C 8.334081 6.780602 6.573951 6.590311 6.879276 25 C 7.370855 5.594700 5.325776 5.230710 5.568282 26 C 3.217400 2.512058 1.526269 2.538066 3.004613 27 C 3.594531 3.566170 2.532697 3.629540 3.683616 28 C 4.229626 4.701105 3.806328 4.779655 4.687619 29 C 4.541033 5.062667 4.350492 5.133883 5.129320 30 C 4.242824 4.382606 3.849023 4.427742 4.662406 31 C 3.586320 3.107827 2.563132 3.124926 3.627588 32 H 3.130582 4.458604 5.201436 6.632433 7.612061 33 H 1.080518 2.857186 3.531031 4.814598 5.834483 34 H 4.347521 2.647503 1.924713 2.497881 3.087329 35 H 4.880935 2.752542 2.166874 1.092292 2.155044 36 H 8.141939 5.731234 5.870011 4.953929 5.685218 37 H 8.568863 6.484370 6.781579 6.303328 7.068032 38 H 10.027708 8.261507 8.513031 8.264481 8.884020 39 H 8.586731 7.244730 6.919464 7.066030 7.216457 40 H 6.837218 5.128775 4.622445 4.608668 4.788934 41 H 3.891798 3.804618 2.724079 3.871484 3.834170 42 H 5.364640 6.107126 5.433326 6.185790 6.097689 43 H 4.902920 5.065731 4.698211 5.102021 5.375634 44 H 2.740432 1.090541 2.189795 2.811380 4.229733 45 H 3.310485 1.090410 2.180641 2.759616 4.196123 46 H 6.012364 4.217551 2.779008 2.168643 1.091937 47 H 6.795807 4.716865 3.511180 2.172379 1.092443 48 H 5.800194 4.243071 2.824185 2.173775 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431734 0.000000 18 C 2.226538 1.365956 0.000000 19 C 7.735701 6.614205 5.703086 0.000000 20 C 3.596464 2.537588 1.474770 4.228404 0.000000 21 C 4.717049 3.035203 2.503635 3.719931 1.400029 22 C 5.972976 4.411879 3.775567 2.453689 2.420792 23 C 6.316847 5.203135 4.267367 1.435729 2.792676 24 C 5.538065 4.938874 3.764622 2.454466 2.420663 25 C 4.155333 3.756288 2.486697 3.721030 1.399597 26 C 3.866651 6.243180 5.750739 10.267024 6.753360 27 C 4.883347 7.243266 6.559660 10.510583 7.370904 28 C 6.139132 8.536796 7.913670 11.847476 8.752624 29 C 6.585584 8.990668 8.553544 12.890345 9.543688 30 C 5.873280 8.211410 7.955572 12.701461 9.081974 31 C 4.526513 6.845393 6.597867 11.457129 7.748524 32 H 6.797993 7.997023 7.093450 8.863817 7.168330 33 H 5.699308 7.612738 7.191332 11.225666 8.043827 34 H 2.465324 4.207958 3.188009 7.078270 3.782203 35 H 2.119846 4.265991 4.328653 9.791745 5.699040 36 H 3.490282 1.079728 2.208218 6.610595 2.939266 37 H 4.822770 2.753960 2.728912 4.585198 2.160696 38 H 6.860154 5.078086 4.649174 2.674251 3.403878 39 H 6.179701 5.875392 4.633422 2.675632 3.403771 40 H 3.777172 4.022137 2.685754 4.594787 2.150373 41 H 4.905884 7.147625 6.289742 9.754405 6.914085 42 H 7.650984 10.058592 9.631561 13.909558 10.615820 43 H 6.516033 8.768580 8.653475 13.591445 9.854868 44 H 3.359611 5.097689 4.953166 9.792013 6.061231 45 H 2.575381 3.926015 3.505387 8.032960 4.421308 46 H 2.772157 4.809008 4.204854 8.592208 5.104958 47 H 2.697981 4.502230 4.416572 9.465989 5.610587 48 H 3.440303 5.717209 5.413462 10.251520 6.539595 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407754 1.399494 0.000000 24 C 2.788299 2.425676 1.398910 0.000000 25 C 2.413790 2.788692 2.407977 1.386164 0.000000 26 C 8.008668 9.046554 9.004775 7.912108 6.708799 27 C 8.684754 9.588667 9.348129 8.143199 7.066472 28 C 10.067993 10.972262 10.709388 9.484551 8.431915 29 C 10.821293 11.825236 11.689486 10.520312 9.386262 30 C 10.294263 11.398494 11.425142 10.350035 9.126738 31 C 8.937170 10.065596 10.151928 9.127118 7.871686 32 H 7.922130 8.354379 8.081612 7.336261 6.849536 33 H 9.042495 9.998886 10.058520 9.171096 8.124950 34 H 5.099781 5.985160 5.825025 4.715835 3.535599 35 H 6.793105 8.061514 8.386767 7.535411 6.162873 36 H 2.942372 4.261368 5.271644 5.279834 4.279978 37 H 1.084502 2.133689 3.385938 3.872549 3.401305 38 H 2.147338 1.083907 2.156703 3.407216 3.872569 39 H 3.872283 3.407352 2.156160 1.083993 2.147849 40 H 3.394940 3.872245 3.391265 2.142942 1.083569 41 H 8.246717 9.035724 8.663190 7.405564 6.430615 42 H 11.899451 12.892333 12.728760 11.540042 10.427785 43 H 11.019902 12.176297 12.286517 11.257945 10.001964 44 H 6.998018 8.150856 8.472540 7.720289 6.495736 45 H 5.339226 6.428245 6.726045 6.025514 4.851489 46 H 6.463917 7.450592 7.320745 6.160267 4.929012 47 H 6.816493 7.973135 8.115246 7.141722 5.825859 48 H 7.845144 8.947214 8.939549 7.825816 6.543657 26 27 28 29 30 26 C 0.000000 27 C 1.393634 0.000000 28 C 2.405914 1.385450 0.000000 29 C 2.824655 2.428650 1.385087 0.000000 30 C 2.442816 2.786072 2.381306 1.390389 0.000000 31 C 1.394802 2.379010 2.720952 2.393769 1.384199 32 H 5.573472 5.509985 6.294927 7.065160 7.115835 33 H 3.037462 3.514661 3.889601 3.883149 3.445787 34 H 3.197323 3.608471 4.993069 5.876751 5.635637 35 H 2.756929 4.038751 4.997366 5.053572 4.097449 36 H 7.296642 8.318313 9.606719 10.030015 9.206158 37 H 8.305090 9.121688 10.490237 11.128902 10.477597 38 H 10.017588 10.604399 11.988753 12.811477 12.339026 39 H 8.140803 8.187808 9.476572 10.605349 10.576488 40 H 5.904661 6.147725 7.491639 8.495110 8.326635 41 H 2.145585 1.081634 2.146372 3.402959 3.867602 42 H 3.907626 3.404273 2.147051 1.083168 2.162604 43 H 3.409839 3.868999 3.377992 2.162603 1.083429 44 H 2.747953 3.986543 4.921275 4.979740 4.052328 45 H 3.461139 4.469587 5.690258 6.120182 5.428878 46 H 3.332238 3.679005 4.772986 5.479003 5.251164 47 H 4.011593 4.744325 5.669464 5.993534 5.429741 48 H 2.669670 3.206334 3.958936 4.274673 3.880466 31 32 33 34 35 31 C 0.000000 32 H 6.418206 0.000000 33 H 2.987879 4.161514 0.000000 34 H 4.435773 4.994391 4.913692 0.000000 35 H 2.821818 7.126008 4.729145 3.499239 0.000000 36 H 7.842652 8.808724 8.543453 5.247602 5.211213 37 H 9.098713 8.378255 9.216277 5.629690 6.805099 38 H 10.991689 9.098926 10.832002 7.005588 8.928636 39 H 9.429596 7.386889 9.448753 5.001377 8.073550 40 H 7.129305 6.500542 7.549843 2.761126 5.623841 41 H 3.366803 5.164718 4.090129 3.167312 4.521552 42 H 3.386781 7.826249 4.645292 6.929920 6.061171 43 H 2.135333 7.909642 3.971763 6.557326 4.569858 44 H 2.816556 5.159241 2.707286 3.629767 2.568182 45 H 4.111931 4.597486 3.801485 2.534841 3.068569 46 H 4.260323 7.379987 6.166561 2.657847 3.061171 47 H 4.435822 8.580858 6.759752 3.901958 2.514659 48 H 3.080411 7.836276 5.636999 3.751709 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.337010 0.000000 38 H 4.727228 2.458506 0.000000 39 H 6.290316 4.956494 4.301752 0.000000 40 H 4.745851 4.297131 4.956130 2.473123 0.000000 41 H 8.223344 8.795265 10.073750 7.347634 5.467202 42 H 11.094016 12.212008 13.883012 11.584498 9.517001 43 H 9.714066 11.119325 13.084938 11.536972 9.243587 44 H 5.988065 6.999859 8.947131 8.245491 6.077472 45 H 4.831845 5.442633 7.240293 6.601187 4.560600 46 H 5.820075 6.901724 8.478070 6.381275 4.040716 47 H 5.394385 7.007952 8.907818 7.552399 5.154120 48 H 6.715090 8.126598 9.938109 8.087245 5.700833 41 42 43 44 45 41 H 0.000000 42 H 4.287575 0.000000 43 H 4.950607 2.519669 0.000000 44 H 4.468790 5.976510 4.532469 0.000000 45 H 4.538633 7.175242 6.084534 1.772560 0.000000 46 H 3.518369 6.439467 6.085871 4.761737 4.407069 47 H 4.912876 6.913676 6.010631 4.912458 4.850812 48 H 3.563700 5.176455 4.579266 4.426374 4.754364 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774125 1.771552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322491 0.0729757 0.0655148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295058157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870521514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000481 0.000347 -0.000212 Rot= 1.000000 -0.000006 -0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265732 A.U. after 8 cycles NFock= 8 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 0.000006315 0.000033077 0.000011478 2 9 0.000003193 0.000010767 -0.000000548 3 9 -0.000001207 0.000001706 -0.000002769 4 8 -0.000020479 -0.000012049 -0.000001535 5 7 -0.000061537 0.000017854 0.000002836 6 7 0.000028116 0.000016221 -0.000025112 7 7 -0.000000611 -0.000016662 0.000012622 8 7 -0.000022767 0.000014084 0.000004336 9 7 -0.000045873 -0.000047123 -0.000011292 10 6 0.000036005 0.000001187 0.000027043 11 6 0.000002393 -0.000021297 0.000007822 12 6 0.000006247 -0.000030616 -0.000016667 13 6 -0.000018591 0.000031075 -0.000007715 14 6 0.000008899 -0.000013746 0.000005687 15 6 0.000016181 0.000013866 0.000012955 16 6 0.000035659 -0.000039562 -0.000019701 17 6 -0.000009512 -0.000024592 -0.000013729 18 6 0.000011372 0.000011066 0.000013528 19 6 0.000091362 0.000082983 0.000017545 20 6 0.000009695 -0.000002253 0.000005473 21 6 0.000009573 -0.000000929 -0.000031130 22 6 0.000021165 -0.000016188 -0.000021498 23 6 -0.000045370 -0.000038897 0.000003757 24 6 -0.000012236 -0.000006156 0.000019200 25 6 -0.000026840 0.000017303 0.000010323 26 6 -0.000005812 -0.000020281 0.000002073 27 6 0.000004568 0.000000376 -0.000004868 28 6 -0.000010714 -0.000000469 0.000015317 29 6 0.000011539 0.000000221 -0.000006171 30 6 0.000004675 -0.000001494 0.000000734 31 6 -0.000010612 -0.000004985 0.000018827 32 1 0.000006988 0.000003758 -0.000001249 33 1 -0.000001028 0.000002618 -0.000002930 34 1 -0.000000862 0.000017238 -0.000016009 35 1 0.000003155 0.000010841 -0.000006632 36 1 0.000001852 -0.000002091 0.000000164 37 1 -0.000003422 0.000003325 -0.000001997 38 1 0.000006392 -0.000005406 -0.000001986 39 1 -0.000004359 -0.000002393 0.000005651 40 1 -0.000005967 0.000003722 -0.000004490 41 1 -0.000000180 0.000002056 0.000000093 42 1 -0.000000486 0.000000736 0.000002534 43 1 -0.000001174 0.000001802 0.000001146 44 1 -0.000010515 0.000013288 -0.000011977 45 1 0.000012153 -0.000001972 0.000007416 46 1 -0.000006522 0.000002212 -0.000002672 47 1 -0.000010922 -0.000006708 0.000001829 48 1 0.000000102 0.000002485 0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091362 RMS 0.000018758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106891 RMS 0.000011546 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= 5.49D-08 DEPred=-1.62D-07 R=-3.39D-01 Trust test=-3.39D-01 RLast= 5.45D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00295 0.00321 0.00733 0.00905 Eigenvalues --- 0.01087 0.01109 0.01307 0.01616 0.01646 Eigenvalues --- 0.01796 0.01847 0.01968 0.02096 0.02104 Eigenvalues --- 0.02155 0.02162 0.02187 0.02192 0.02197 Eigenvalues --- 0.02208 0.02215 0.02220 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02274 0.02278 Eigenvalues --- 0.02378 0.02455 0.02500 0.02535 0.02906 Eigenvalues --- 0.03468 0.04413 0.04737 0.05076 0.05362 Eigenvalues --- 0.05544 0.05616 0.05707 0.05893 0.06278 Eigenvalues --- 0.06879 0.08111 0.08300 0.09491 0.12675 Eigenvalues --- 0.15171 0.15665 0.15949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16026 0.16145 0.16402 0.17325 Eigenvalues --- 0.18625 0.19069 0.20459 0.22014 0.22343 Eigenvalues --- 0.22498 0.22834 0.23272 0.23504 0.23698 Eigenvalues --- 0.24087 0.24466 0.24780 0.24951 0.24976 Eigenvalues --- 0.25001 0.25024 0.25310 0.25717 0.25894 Eigenvalues --- 0.26532 0.28078 0.28923 0.29465 0.30626 Eigenvalues --- 0.31063 0.32792 0.34033 0.34501 0.34587 Eigenvalues --- 0.34604 0.34689 0.34813 0.35002 0.35254 Eigenvalues --- 0.35385 0.35503 0.35541 0.35562 0.35566 Eigenvalues --- 0.35608 0.35792 0.35896 0.36048 0.36442 Eigenvalues --- 0.37930 0.39284 0.40163 0.41983 0.42592 Eigenvalues --- 0.43187 0.43453 0.44726 0.45858 0.46511 Eigenvalues --- 0.46802 0.46941 0.47048 0.47325 0.47571 Eigenvalues --- 0.47835 0.48219 0.49348 0.50297 0.52391 Eigenvalues --- 0.52742 0.53612 0.53971 0.56258 0.60074 Eigenvalues --- 0.64042 0.66617 1.27969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.75823481D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.41164 0.51703 0.06177 0.00951 0.00005 Iteration 1 RMS(Cart)= 0.00056897 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00002 0.00000 0.00003 3.27706 R2 3.24744 0.00000 0.00002 -0.00002 0.00000 3.24744 R3 2.56127 0.00000 0.00002 -0.00002 0.00000 2.56126 R4 2.53910 0.00000 -0.00003 0.00003 -0.00001 2.53909 R5 2.65189 -0.00002 -0.00005 0.00003 -0.00002 2.65187 R6 1.83962 -0.00002 -0.00003 0.00000 -0.00003 1.83958 R7 2.55512 0.00004 0.00002 0.00002 0.00004 2.55516 R8 2.54160 -0.00002 0.00001 -0.00002 -0.00001 2.54159 R9 2.73368 0.00000 -0.00006 0.00006 0.00000 2.73368 R10 2.49429 0.00000 0.00000 -0.00001 -0.00001 2.49428 R11 2.56901 -0.00001 -0.00003 0.00003 -0.00001 2.56900 R12 2.49541 0.00002 -0.00002 0.00004 0.00002 2.49543 R13 2.46138 -0.00001 -0.00004 0.00002 -0.00002 2.46136 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19141 -0.00002 -0.00002 0.00001 -0.00001 2.19140 R16 2.04220 0.00000 0.00000 0.00000 0.00001 2.04221 R17 2.04188 0.00000 0.00001 0.00000 0.00001 2.04189 R18 2.93595 -0.00001 -0.00002 -0.00001 -0.00003 2.93593 R19 2.06082 0.00002 0.00004 -0.00001 0.00003 2.06085 R20 2.06058 0.00001 0.00002 0.00000 0.00001 2.06059 R21 2.95567 -0.00003 -0.00012 0.00006 -0.00006 2.95561 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90169 -0.00001 0.00001 -0.00004 -0.00003 2.90166 R24 2.84664 -0.00001 0.00001 -0.00002 -0.00001 2.84663 R25 2.06413 0.00000 0.00003 -0.00002 0.00001 2.06415 R26 2.06346 -0.00001 0.00000 -0.00001 -0.00001 2.06345 R27 2.06442 0.00001 0.00001 0.00001 0.00002 2.06444 R28 2.06413 0.00000 0.00001 -0.00001 -0.00001 2.06412 R29 2.58128 0.00000 -0.00001 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00003 0.00002 -0.00001 2.78691 R32 2.71313 0.00002 0.00004 -0.00001 0.00003 2.71317 R33 2.64567 -0.00003 -0.00003 -0.00001 -0.00004 2.64563 R34 2.64485 -0.00004 -0.00003 -0.00001 -0.00005 2.64481 R35 2.61837 0.00001 -0.00001 0.00003 0.00002 2.61839 R36 2.04941 0.00000 0.00002 -0.00001 0.00001 2.04942 R37 2.64466 -0.00003 -0.00002 -0.00002 -0.00004 2.64462 R38 2.04829 0.00000 0.00001 -0.00001 0.00000 2.04828 R39 2.64356 -0.00002 -0.00002 -0.00001 -0.00002 2.64353 R40 2.61947 0.00001 -0.00001 0.00003 0.00002 2.61949 R41 2.04845 -0.00001 0.00001 -0.00002 -0.00001 2.04844 R42 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04765 R43 2.63359 0.00000 -0.00001 0.00001 0.00000 2.63359 R44 2.63579 0.00000 0.00002 -0.00002 -0.00001 2.63579 R45 2.61812 -0.00001 0.00000 -0.00002 -0.00002 2.61810 R46 2.04399 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61744 -0.00001 -0.00002 0.00001 -0.00001 2.61743 R48 2.62745 0.00000 0.00002 -0.00001 0.00000 2.62746 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04689 R50 2.61576 0.00000 -0.00001 0.00002 0.00001 2.61576 R51 2.04738 0.00000 0.00001 -0.00001 0.00000 2.04739 A1 1.56291 0.00000 0.00001 -0.00002 -0.00001 1.56290 A2 1.86319 -0.00001 -0.00009 0.00008 -0.00001 1.86317 A3 1.91288 -0.00003 -0.00004 -0.00003 -0.00007 1.91281 A4 2.11057 0.00001 0.00001 -0.00001 -0.00001 2.11057 A5 2.25775 0.00002 0.00002 0.00005 0.00006 2.25781 A6 1.78753 0.00003 0.00004 0.00006 0.00009 1.78762 A7 1.78542 0.00002 0.00004 0.00001 0.00006 1.78548 A8 1.95822 0.00001 0.00002 0.00000 0.00002 1.95825 A9 2.00989 -0.00003 -0.00004 -0.00005 -0.00009 2.00979 A10 2.12239 0.00002 0.00003 0.00004 0.00007 2.12246 A11 2.15089 0.00001 0.00001 0.00001 0.00002 2.15091 A12 1.92903 0.00000 0.00000 0.00001 0.00001 1.92904 A13 2.14424 0.00000 0.00005 -0.00005 -0.00001 2.14424 A14 2.20989 0.00000 -0.00005 0.00004 0.00000 2.20989 A15 1.95461 0.00003 0.00003 0.00001 0.00004 1.95465 A16 1.90273 0.00000 0.00006 -0.00004 0.00002 1.90275 A17 1.85856 -0.00002 -0.00008 -0.00001 -0.00010 1.85846 A18 1.93029 -0.00001 -0.00003 0.00002 -0.00002 1.93028 A19 1.91784 0.00000 -0.00002 0.00002 0.00000 1.91784 A20 1.89770 0.00001 0.00004 0.00001 0.00005 1.89775 A21 1.91467 0.00001 0.00003 -0.00001 0.00002 1.91469 A22 1.92946 -0.00001 -0.00004 -0.00002 -0.00006 1.92940 A23 1.86866 -0.00001 -0.00006 0.00003 -0.00003 1.86864 A24 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A25 1.90757 0.00001 0.00007 -0.00002 0.00005 1.90762 A26 1.92723 0.00001 0.00000 0.00002 0.00002 1.92725 A27 1.94335 0.00000 -0.00001 0.00002 0.00001 1.94335 A28 1.92682 0.00000 0.00008 -0.00006 0.00002 1.92684 A29 1.88497 -0.00001 -0.00004 -0.00002 -0.00007 1.88490 A30 1.91512 -0.00001 -0.00011 0.00008 -0.00003 1.91509 A31 1.90280 0.00000 0.00004 -0.00002 0.00003 1.90282 A32 1.88961 0.00001 0.00005 -0.00001 0.00004 1.88965 A33 1.92176 0.00000 -0.00012 0.00013 0.00001 1.92178 A34 1.92639 0.00000 0.00007 -0.00006 0.00001 1.92640 A35 1.92848 0.00000 0.00006 -0.00007 -0.00002 1.92847 A36 1.89919 0.00000 0.00001 -0.00001 0.00000 1.89918 A37 1.89598 0.00000 -0.00003 0.00003 -0.00001 1.89597 A38 1.89130 0.00000 0.00002 -0.00002 0.00000 1.89130 A39 1.98457 -0.00001 -0.00002 0.00001 -0.00001 1.98456 A40 2.14472 -0.00002 -0.00003 -0.00006 -0.00009 2.14463 A41 2.15381 0.00002 0.00005 0.00005 0.00010 2.15391 A42 1.92601 0.00000 -0.00002 0.00003 0.00001 1.92602 A43 2.11057 0.00000 0.00004 -0.00002 0.00002 2.11059 A44 2.24636 0.00000 -0.00002 -0.00001 -0.00002 2.24634 A45 1.99296 0.00000 0.00001 -0.00002 -0.00001 1.99294 A46 2.08170 0.00000 -0.00001 0.00002 0.00001 2.08170 A47 2.20848 0.00000 0.00000 0.00000 0.00001 2.20849 A48 2.11364 0.00001 0.00000 0.00003 0.00002 2.11366 A49 2.09042 0.00000 0.00001 -0.00001 0.00000 2.09042 A50 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07910 A51 2.10648 0.00001 0.00000 0.00001 0.00001 2.10649 A52 2.09974 -0.00001 -0.00003 0.00000 -0.00003 2.09972 A53 2.07680 0.00000 0.00002 -0.00001 0.00001 2.07682 A54 2.08838 0.00001 0.00003 0.00000 0.00002 2.08840 A55 2.09999 0.00000 0.00002 0.00000 0.00002 2.10001 A56 2.09478 -0.00001 -0.00005 0.00001 -0.00004 2.09474 A57 2.09192 0.00001 0.00003 0.00000 0.00002 2.09195 A58 2.09373 0.00001 0.00003 0.00000 0.00002 2.09375 A59 2.09753 -0.00002 -0.00005 0.00001 -0.00005 2.09748 A60 2.08870 0.00001 0.00004 -0.00001 0.00003 2.08873 A61 2.09463 -0.00001 -0.00005 0.00001 -0.00004 2.09459 A62 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A63 2.10611 0.00000 -0.00002 0.00002 0.00001 2.10611 A64 2.08473 -0.00001 -0.00001 -0.00003 -0.00004 2.08470 A65 2.09233 0.00001 0.00002 0.00001 0.00003 2.09236 A66 2.09868 -0.00001 -0.00002 0.00000 -0.00002 2.09867 A67 2.13999 0.00000 0.00000 -0.00001 -0.00001 2.13998 A68 2.04406 0.00001 0.00002 0.00000 0.00002 2.04408 A69 2.09318 0.00000 -0.00001 0.00001 0.00000 2.09317 A70 2.08827 0.00000 -0.00002 0.00002 0.00000 2.08828 A71 2.10172 0.00000 0.00003 -0.00003 0.00000 2.10172 A72 2.06980 0.00000 0.00001 -0.00001 0.00001 2.06981 A73 2.07589 -0.00001 -0.00003 0.00001 -0.00001 2.07587 A74 2.13750 0.00000 0.00001 -0.00001 0.00000 2.13750 A75 2.06265 0.00000 -0.00001 0.00001 0.00000 2.06265 A76 2.10127 0.00000 -0.00001 0.00001 0.00000 2.10127 A77 2.11926 0.00000 0.00002 -0.00001 0.00001 2.11927 A78 2.08135 0.00000 0.00001 0.00000 0.00001 2.08137 A79 2.11889 0.00000 0.00002 -0.00002 0.00000 2.11889 A80 2.08294 0.00000 -0.00003 0.00002 -0.00001 2.08293 A81 2.08417 0.00001 0.00002 0.00000 0.00002 2.08419 A82 2.05134 0.00000 0.00000 0.00001 0.00000 2.05135 A83 2.14762 -0.00001 -0.00002 0.00000 -0.00002 2.14760 A84 3.14107 -0.00002 -0.00025 0.00000 -0.00025 3.14082 A85 3.14109 0.00011 0.00154 0.00017 0.00171 3.14279 D1 0.00028 -0.00002 -0.00028 -0.00012 -0.00040 -0.00012 D2 3.12832 -0.00001 -0.00015 -0.00009 -0.00024 3.12808 D3 0.00785 0.00002 0.00028 0.00013 0.00041 0.00826 D4 -3.11221 0.00001 0.00010 0.00005 0.00015 -3.11206 D5 1.24489 -0.00001 -0.00048 0.00000 -0.00048 1.24441 D6 -0.87009 0.00000 -0.00047 0.00002 -0.00045 -0.87054 D7 -2.97015 0.00000 -0.00041 -0.00001 -0.00043 -2.97058 D8 0.00551 0.00001 0.00013 -0.00005 0.00008 0.00559 D9 3.08551 0.00000 -0.00006 -0.00007 -0.00013 3.08538 D10 -0.00686 0.00000 -0.00011 0.00005 -0.00006 -0.00692 D11 3.14072 0.00000 -0.00014 0.00009 -0.00005 3.14067 D12 -3.08010 0.00000 0.00009 0.00008 0.00017 -3.07993 D13 0.06748 0.00000 0.00006 0.00012 0.00019 0.06766 D14 -1.59293 0.00000 -0.00020 0.00008 -0.00013 -1.59305 D15 2.54841 0.00000 -0.00022 0.00008 -0.00014 2.54827 D16 0.50385 0.00000 -0.00026 0.00010 -0.00016 0.50369 D17 1.47359 0.00000 -0.00043 0.00004 -0.00039 1.47320 D18 -0.66825 0.00000 -0.00045 0.00004 -0.00041 -0.66866 D19 -2.71281 0.00000 -0.00048 0.00006 -0.00042 -2.71324 D20 -0.00259 0.00000 -0.00010 0.00003 -0.00007 -0.00267 D21 3.13210 0.00000 -0.00007 0.00002 -0.00004 3.13205 D22 -0.00133 0.00000 0.00004 0.00000 0.00004 -0.00129 D23 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13589 D24 0.00485 0.00000 0.00005 -0.00003 0.00002 0.00486 D25 3.14017 0.00000 0.00008 -0.00007 0.00000 3.14018 D26 -0.00835 0.00001 0.00019 0.00008 0.00028 -0.00807 D27 -3.13631 0.00000 0.00006 0.00005 0.00012 -3.13619 D28 0.01480 0.00000 0.00003 0.00002 0.00005 0.01486 D29 -3.13707 0.00000 -0.00008 -0.00002 -0.00010 -3.13717 D30 0.94244 0.00000 -0.00065 0.00005 -0.00060 0.94184 D31 3.06572 -0.00001 -0.00069 0.00003 -0.00066 3.06506 D32 -1.10147 0.00000 -0.00064 0.00004 -0.00060 -1.10207 D33 3.06856 0.00000 -0.00058 0.00002 -0.00056 3.06800 D34 -1.09135 -0.00001 -0.00062 0.00000 -0.00062 -1.09196 D35 1.02465 0.00000 -0.00057 0.00000 -0.00056 1.02409 D36 -1.11939 0.00000 -0.00056 0.00005 -0.00050 -1.11990 D37 1.00388 -0.00001 -0.00059 0.00003 -0.00057 1.00332 D38 3.11988 0.00000 -0.00055 0.00003 -0.00051 3.11937 D39 -1.03730 0.00001 -0.00004 0.00009 0.00004 -1.03726 D40 1.09445 0.00000 -0.00014 0.00017 0.00003 1.09448 D41 -3.12586 0.00000 -0.00006 0.00011 0.00005 -3.12581 D42 3.13148 0.00001 -0.00005 0.00011 0.00006 3.13154 D43 -1.01995 0.00000 -0.00015 0.00019 0.00004 -1.01991 D44 1.04293 0.00000 -0.00007 0.00013 0.00006 1.04299 D45 1.02735 0.00000 -0.00014 0.00012 -0.00001 1.02734 D46 -3.12408 -0.00001 -0.00023 0.00020 -0.00003 -3.12411 D47 -1.06120 -0.00001 -0.00016 0.00015 -0.00001 -1.06121 D48 -0.03124 -0.00001 0.00006 -0.00002 0.00004 -0.03120 D49 -3.13960 0.00000 0.00009 0.00010 0.00018 -3.13942 D50 2.04151 0.00000 0.00011 -0.00003 0.00008 2.04159 D51 -1.06685 0.00001 0.00013 0.00009 0.00022 -1.06663 D52 -2.13272 0.00001 0.00015 -0.00003 0.00012 -2.13260 D53 1.04210 0.00001 0.00017 0.00009 0.00026 1.04236 D54 1.00472 0.00000 -0.00028 0.00032 0.00005 1.00477 D55 3.10183 0.00000 -0.00030 0.00036 0.00006 3.10189 D56 -1.08973 0.00000 -0.00020 0.00025 0.00005 -1.08968 D57 -1.13378 0.00000 -0.00029 0.00032 0.00003 -1.13375 D58 0.96333 0.00000 -0.00032 0.00036 0.00004 0.96338 D59 3.05495 0.00000 -0.00021 0.00025 0.00004 3.05499 D60 3.08267 0.00000 -0.00031 0.00029 -0.00002 3.08265 D61 -1.10340 0.00000 -0.00033 0.00033 0.00000 -1.10341 D62 0.98821 0.00000 -0.00023 0.00022 -0.00001 0.98820 D63 2.36818 -0.00001 0.00067 -0.00068 -0.00001 2.36818 D64 -0.78827 0.00000 0.00081 -0.00064 0.00017 -0.78811 D65 -1.76672 -0.00001 0.00063 -0.00064 0.00000 -1.76672 D66 1.36001 0.00000 0.00077 -0.00060 0.00017 1.36018 D67 0.30816 0.00000 0.00065 -0.00061 0.00004 0.30819 D68 -2.84830 0.00000 0.00079 -0.00058 0.00021 -2.84809 D69 -0.01430 -0.00002 -0.00024 -0.00011 -0.00035 -0.01465 D70 3.13845 -0.00001 -0.00012 -0.00007 -0.00018 3.13827 D71 3.10363 0.00000 -0.00003 -0.00003 -0.00006 3.10357 D72 -0.02681 0.00000 0.00009 0.00002 0.00010 -0.02670 D73 2.83161 0.00000 -0.00025 0.00030 0.00005 2.83166 D74 -0.30828 0.00000 -0.00028 0.00030 0.00002 -0.30826 D75 -0.32165 0.00000 -0.00038 0.00026 -0.00013 -0.32178 D76 2.82164 0.00000 -0.00041 0.00025 -0.00015 2.82149 D77 3.13136 0.00000 -0.00006 0.00004 -0.00002 3.13134 D78 -0.02952 0.00000 -0.00010 0.00006 -0.00004 -0.02956 D79 -0.01193 0.00000 -0.00003 0.00004 0.00001 -0.01191 D80 3.11038 0.00000 -0.00008 0.00007 -0.00001 3.11037 D81 -3.13500 0.00000 0.00006 -0.00003 0.00003 -3.13497 D82 0.00072 0.00000 0.00007 -0.00003 0.00003 0.00076 D83 0.00826 0.00000 0.00003 -0.00003 0.00000 0.00826 D84 -3.13920 0.00000 0.00004 -0.00004 0.00001 -3.13920 D85 0.00729 0.00000 0.00002 -0.00002 0.00000 0.00729 D86 3.13905 0.00000 -0.00002 -0.00001 -0.00003 3.13902 D87 -3.11527 0.00000 0.00007 -0.00004 0.00003 -3.11525 D88 0.01649 0.00000 0.00003 -0.00003 -0.00001 0.01648 D89 3.13897 -0.00001 -0.00003 -0.00004 -0.00008 3.13890 D90 0.00112 0.00000 -0.00001 -0.00002 -0.00003 0.00109 D91 0.00718 0.00000 0.00000 -0.00005 -0.00004 0.00714 D92 -3.13068 0.00000 0.00003 -0.00002 0.00001 -3.13067 D93 3.14061 0.00001 0.00003 0.00006 0.00009 3.14069 D94 0.00180 0.00000 0.00001 0.00004 0.00005 0.00184 D95 -0.00472 0.00000 0.00001 0.00003 0.00004 -0.00468 D96 3.13965 0.00000 -0.00002 0.00002 0.00000 3.13965 D97 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 D98 -3.13573 0.00000 -0.00003 0.00000 -0.00003 -3.13576 D99 3.13877 0.00000 0.00000 0.00001 0.00002 3.13879 D100 0.00307 0.00000 0.00000 0.00002 0.00001 0.00308 D101 -3.10877 0.00000 0.00001 0.00008 0.00009 -3.10868 D102 0.02602 0.00000 -0.00008 0.00013 0.00005 0.02607 D103 0.00137 0.00000 -0.00001 -0.00003 -0.00004 0.00133 D104 3.13616 0.00000 -0.00010 0.00002 -0.00008 3.13608 D105 -0.02354 0.00000 0.00004 -0.00008 -0.00004 -0.02358 D106 3.10741 0.00000 -0.00005 -0.00004 -0.00009 3.10732 D107 -3.13288 0.00001 0.00007 0.00003 0.00010 -3.13278 D108 -0.00193 0.00000 -0.00002 0.00007 0.00005 -0.00188 D109 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D110 0.00007 0.00000 0.00005 -0.00004 0.00001 0.00008 D111 0.00508 0.00000 0.00009 -0.00005 0.00004 0.00512 D112 -3.13467 0.00000 0.00014 -0.00009 0.00005 -3.13461 D113 -3.14079 0.00000 -0.00001 0.00004 0.00003 -3.14076 D114 -0.00014 0.00000 0.00002 -0.00002 0.00000 -0.00014 D115 -0.00105 0.00000 -0.00006 0.00007 0.00001 -0.00103 D116 3.13961 0.00000 -0.00003 0.00002 -0.00001 3.13959 D117 0.00052 0.00000 0.00003 -0.00003 -0.00001 0.00052 D118 3.14123 0.00000 0.00002 -0.00005 -0.00003 3.14120 D119 -3.14012 0.00000 0.00000 0.00002 0.00002 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13212 -0.00001 -0.00007 0.00000 -0.00007 3.13205 D122 0.00098 0.00000 0.00001 -0.00004 -0.00003 0.00096 D123 -0.00860 0.00000 -0.00007 0.00002 -0.00005 -0.00865 D124 -3.13974 0.00000 0.00001 -0.00002 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003277 0.000006 NO RMS Displacement 0.000569 0.000004 NO Predicted change in Energy=-1.491825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991871 7.925518 6.672771 2 9 0 -2.016581 10.808463 2.836538 3 9 0 2.401844 9.484150 -0.008834 4 8 0 1.073600 8.395067 4.460028 5 7 0 1.118933 11.162736 5.088330 6 7 0 2.141463 10.899702 5.933024 7 7 0 2.716394 12.530072 4.474604 8 7 0 -0.509329 7.358315 6.484916 9 7 0 3.786600 4.284939 11.984708 10 6 0 3.070589 11.744129 5.525776 11 6 0 1.482484 12.129926 4.227362 12 6 0 -0.105708 10.394568 5.141505 13 6 0 -0.065329 9.168503 4.188149 14 6 0 -1.363901 8.315598 4.368397 15 6 0 -1.368466 7.099497 3.430941 16 6 0 -1.496666 7.856792 5.797039 17 6 0 -2.208154 7.236423 8.038083 18 6 0 -0.889415 7.008909 7.764231 19 6 0 2.996868 4.748149 11.273006 20 6 0 0.111130 6.432701 8.681744 21 6 0 -0.107112 6.404220 10.064345 22 6 0 0.833407 5.849848 10.917553 23 6 0 2.017841 5.320644 10.392597 24 6 0 2.251714 5.352314 9.013752 25 6 0 1.301948 5.905486 8.169107 26 6 0 0.056911 9.654366 2.746480 27 6 0 1.182367 9.332378 1.990247 28 6 0 1.304698 9.809437 0.695297 29 6 0 0.340887 10.608754 0.103167 30 6 0 -0.787551 10.936496 0.846403 31 6 0 -0.908002 10.458313 2.139790 32 1 0 4.036199 11.799504 6.007881 33 1 0 0.825264 12.505955 3.456523 34 1 0 0.919359 7.960162 5.317177 35 1 0 -2.220427 8.950796 4.131745 36 1 0 -2.756398 7.022624 8.943362 37 1 0 -1.009952 6.833454 10.484807 38 1 0 0.659320 5.833129 11.987256 39 1 0 3.170874 4.943269 8.610195 40 1 0 1.477220 5.926874 7.100019 41 1 0 1.958731 8.715484 2.422255 42 1 0 0.471901 10.964768 -0.911396 43 1 0 -1.573469 11.558493 0.434975 44 1 0 -0.944720 11.045716 4.893758 45 1 0 -0.215725 10.058779 6.173080 46 1 0 -0.485874 6.482593 3.611989 47 1 0 -2.262081 6.493728 3.598128 48 1 0 -1.361175 7.421263 2.387149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896861 0.000000 3 F 8.727276 5.419634 0.000000 4 O 4.652393 4.243750 4.787595 0.000000 5 N 5.467060 3.876535 5.517662 2.838452 0.000000 6 N 5.978638 5.185160 6.113695 3.095682 1.352133 7 N 7.656249 5.296060 5.429346 4.449410 2.190468 8 N 2.553433 5.242708 7.427173 2.771406 4.367529 9 N 9.349768 12.646039 13.145128 8.993016 10.098543 10 C 7.256088 5.829818 6.015533 4.042276 2.082868 11 C 6.608853 3.990503 5.078455 3.764372 1.344951 12 C 4.095231 3.022518 5.800230 2.419335 1.446601 13 C 4.035221 2.885083 4.878652 1.403311 2.487925 14 C 2.848261 2.997826 5.891223 2.440516 3.845642 15 C 3.718496 3.811796 5.633282 2.949780 5.044204 16 C 1.734147 4.212747 7.180170 2.946796 4.274680 17 C 1.718470 6.312863 9.542392 4.991477 5.931819 18 C 2.540035 6.323707 8.796576 4.085660 5.333684 19 C 8.192852 11.534126 12.250048 7.963394 9.106250 20 C 3.986614 7.605319 9.491305 4.753958 6.025074 21 C 4.705206 8.676671 10.828193 6.063491 6.993382 22 C 6.079419 9.900156 11.621277 6.945175 7.892284 23 C 6.761633 10.172843 11.210353 6.748262 7.941871 24 C 6.292595 9.281480 9.924801 5.602026 7.103037 25 C 4.975584 7.967943 8.994183 4.472966 6.096176 26 C 5.263055 2.374746 3.622078 2.357061 2.981162 27 C 6.428806 3.623300 2.346590 2.643899 3.598938 28 C 7.598675 4.076010 1.343630 4.028282 4.600507 29 C 7.840073 3.615088 2.350494 4.941611 5.075835 30 C 6.918929 2.342551 3.607351 4.793853 4.656158 31 C 5.595130 1.355363 4.064562 3.683373 3.646719 32 H 8.052553 6.904761 6.650777 4.771062 3.124339 33 H 6.774598 3.367781 4.860618 4.238879 2.133840 34 H 4.139633 4.783945 5.734692 0.973466 3.216937 35 H 2.846601 2.273772 6.228504 3.356668 4.118138 36 H 2.454841 7.223102 10.621129 6.054153 6.857112 37 H 4.433083 8.678135 11.348262 6.563367 7.238563 38 H 6.778867 10.754070 12.659878 7.962054 8.729898 39 H 7.115254 9.728582 9.772342 5.791145 7.436113 40 H 4.914255 7.363004 8.002808 3.636542 5.620455 41 H 6.572625 4.511684 2.587932 2.244693 3.715139 42 H 8.874365 4.501554 2.594519 5.984781 6.037761 43 H 7.356662 2.554682 4.505883 5.763271 5.390674 44 H 4.134169 2.331809 6.137865 3.359714 2.076105 45 H 3.536591 3.864922 6.737798 2.713824 2.043702 46 H 4.210753 4.653765 5.518933 2.609346 5.163209 47 H 3.469301 4.388305 6.610976 3.935064 5.954124 48 H 4.613025 3.479171 4.914932 3.342641 5.238886 6 7 8 9 10 6 N 0.000000 7 N 2.261778 0.000000 8 N 4.457881 6.418233 0.000000 9 N 9.115067 11.203982 7.625508 0.000000 10 C 1.319918 1.359457 5.742049 9.892926 0.000000 11 C 2.203858 1.320522 5.641998 11.270723 2.087294 12 C 2.435455 3.601305 3.344621 9.965293 3.472441 13 C 3.303267 4.372664 2.957880 9.973610 4.272831 14 C 4.627443 5.867016 2.475143 10.039027 5.723553 15 C 5.746440 6.875060 3.183059 10.376096 6.757673 16 C 4.744869 6.429483 1.302493 8.885847 6.003732 17 C 6.063832 8.060538 2.305036 7.760425 7.382156 18 C 5.260970 7.369311 1.379564 6.862766 6.566172 19 C 8.190771 10.337082 6.483224 1.159638 9.054271 20 C 5.624216 7.852729 2.463288 5.388092 6.850532 21 C 6.506402 8.760334 3.726176 4.831163 7.694870 22 C 7.215093 9.470091 4.871005 3.508434 8.295709 23 C 7.143456 9.353420 5.080223 2.595383 8.127446 24 C 6.346381 8.505292 4.247636 3.510235 7.327471 25 C 5.535978 7.715902 2.868439 4.833061 6.648687 26 C 4.006280 4.281232 4.423616 11.317517 4.601505 27 C 4.349927 4.330187 5.192380 11.495561 4.677809 28 C 5.415039 4.865994 6.543576 12.811352 5.494992 29 C 6.108516 5.333288 7.212139 13.893689 6.176167 30 C 5.869769 5.289703 6.683832 13.756014 6.118337 31 C 4.886991 4.783282 5.352480 12.532847 5.380280 32 H 2.098874 2.150942 6.372876 9.604865 1.080692 33 H 3.231948 2.147893 6.119681 12.210019 3.147010 34 H 3.242484 4.982303 1.940872 8.135374 4.357719 35 H 5.105774 6.107452 3.316816 10.932687 6.143361 36 H 6.934184 8.958417 3.347531 7.717223 8.241741 37 H 6.869098 9.080729 4.065124 5.634851 8.084400 38 H 8.032473 10.272318 5.828179 3.489524 9.083218 39 H 6.611054 8.652702 4.888062 3.492829 7.468293 40 H 5.150934 7.213222 2.524630 5.647067 6.233580 41 H 4.138805 4.397416 4.943526 10.696324 4.476691 42 H 7.045408 6.041269 8.287023 14.896874 6.985540 43 H 6.668078 5.972059 7.441483 14.663944 6.893329 44 H 3.259742 3.972751 4.039588 10.880030 4.124310 45 H 2.514183 4.193976 2.734218 9.117612 3.749570 46 H 5.639234 6.897146 3.003523 9.653298 6.632855 47 H 6.652485 7.873428 3.486143 10.573553 7.727866 48 H 6.077931 6.861776 4.185845 11.333546 6.941086 11 12 13 14 15 11 C 0.000000 12 C 2.523784 0.000000 13 C 3.341750 1.553626 0.000000 14 C 4.761397 2.550071 1.564041 0.000000 15 C 5.836730 3.921488 2.559748 1.535494 0.000000 16 C 5.440487 2.967287 2.521475 1.506369 2.487639 17 C 7.217256 4.773292 4.811094 3.917139 4.685038 18 C 6.660343 4.353800 4.258089 3.669368 4.360630 19 C 10.316254 8.894005 8.894480 8.911600 9.278090 20 C 7.360741 5.317584 5.263853 4.932138 5.495885 21 C 8.329520 6.336974 6.494050 6.138136 6.787965 22 C 9.198877 7.409396 7.556856 7.334816 7.903115 23 C 9.201253 7.604481 7.592153 7.529735 7.943301 24 C 8.332903 6.780565 6.574073 6.590375 6.879398 25 C 7.369777 5.594616 5.325857 5.230754 5.568392 26 C 3.217711 2.512068 1.526242 2.538035 3.004586 27 C 3.594583 3.566204 2.532662 3.629452 3.683490 28 C 4.229865 4.701105 3.806283 4.779607 4.687572 29 C 4.541607 5.062625 4.350450 5.133912 5.129410 30 C 4.243609 4.382521 3.848983 4.427836 4.662602 31 C 3.587014 3.107737 2.563100 3.125022 3.627774 32 H 3.130637 4.458683 5.201550 6.632239 7.611904 33 H 1.080522 2.857242 3.530867 4.814878 5.834628 34 H 4.346463 2.647254 1.924683 2.497958 3.087518 35 H 4.881349 2.752477 2.166801 1.092300 2.155057 36 H 8.142071 5.731516 5.870153 4.953901 5.684984 37 H 8.568575 6.484602 6.781790 6.303373 7.067980 38 H 10.027123 8.261737 8.513278 8.264568 8.884037 39 H 8.585333 7.244616 6.919545 7.066090 7.216619 40 H 6.835938 5.128521 4.622403 4.608658 4.789061 41 H 3.891483 3.804675 2.724046 3.871338 3.833941 42 H 5.365231 6.107076 5.433281 6.185830 6.097800 43 H 4.903833 5.065616 4.698176 5.102166 5.375917 44 H 2.740605 1.090556 2.189781 2.811630 4.229898 45 H 3.310497 1.090415 2.180633 2.759324 4.195888 46 H 6.012112 4.217521 2.779016 2.168637 1.091932 47 H 6.795913 4.716832 3.511163 2.172384 1.092455 48 H 5.800370 4.243019 2.824122 2.173749 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226545 1.365954 0.000000 19 C 7.735743 6.614264 5.703134 0.000000 20 C 3.596466 2.537587 1.474767 4.228455 0.000000 21 C 4.717068 3.035240 2.503632 3.719962 1.400009 22 C 5.973000 4.411920 3.775577 2.453701 2.420794 23 C 6.316879 5.203170 4.267398 1.435745 2.792711 24 C 5.538051 4.938848 3.764612 2.454486 2.420654 25 C 4.155303 3.756246 2.486673 3.721071 1.399571 26 C 3.866624 6.243239 5.750808 10.267227 6.753475 27 C 4.883261 7.243272 6.559701 10.510813 7.371012 28 C 6.139075 8.536805 7.913717 11.847701 8.752731 29 C 6.585597 8.990724 8.553621 12.890548 9.543804 30 C 5.873348 8.211511 7.955668 12.701634 9.082091 31 C 4.526578 6.845497 6.597959 11.457295 7.748635 32 H 6.797207 7.995960 7.091984 8.861340 7.166469 33 H 5.699482 7.613165 7.191244 11.224831 8.043465 34 H 2.465387 4.208143 3.188200 7.078487 3.782418 35 H 2.119877 4.265994 4.328680 9.791834 5.699075 36 H 3.490287 1.079727 2.208203 6.610639 2.939247 37 H 4.822788 2.754003 2.728892 4.585232 2.160663 38 H 6.860194 5.078150 4.649191 2.674222 3.403881 39 H 6.179676 5.875356 4.633408 2.675615 3.403756 40 H 3.777081 4.022048 2.685692 4.594838 2.150330 41 H 4.905741 7.147593 6.289757 9.754654 6.914184 42 H 7.651005 10.058650 9.631641 13.909762 10.615938 43 H 6.516151 8.768715 8.653591 13.591603 9.854990 44 H 3.360029 5.098407 4.953633 9.792357 6.061647 45 H 2.575065 3.926028 3.505328 8.033230 4.421388 46 H 2.772106 4.808827 4.204875 8.592379 5.105029 47 H 2.697965 4.501967 4.416564 9.466116 5.610616 48 H 3.440261 5.717044 5.413465 10.251660 6.539638 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399471 0.000000 24 C 2.788245 2.425612 1.398897 0.000000 25 C 2.413734 2.788652 2.407996 1.386174 0.000000 26 C 8.008839 9.046753 9.004970 7.912238 6.708883 27 C 8.684925 9.588878 9.348343 8.143343 7.066556 28 C 10.068157 10.972465 10.709597 9.484697 8.432004 29 C 10.821455 11.825426 11.689681 10.520454 9.386361 30 C 10.294415 11.398665 11.425315 10.350160 9.126832 31 C 8.937319 10.065763 10.152094 9.127233 7.871771 32 H 7.920291 8.352314 8.079302 7.333887 6.847370 33 H 9.042335 9.998540 10.057835 9.170176 8.124153 34 H 5.100020 5.985401 5.825256 4.716005 3.535757 35 H 6.793151 8.061574 8.386846 7.535457 6.162900 36 H 2.942405 4.261401 5.271658 5.279780 4.279912 37 H 1.084505 2.133711 3.385946 3.872499 3.401246 38 H 2.147358 1.083905 2.156654 3.407144 3.872527 39 H 3.872224 3.407277 2.156120 1.083988 2.147860 40 H 3.394877 3.872207 3.391290 2.142972 1.083571 41 H 8.246890 9.035946 8.663416 7.405713 6.430690 42 H 11.899612 12.892522 12.728956 11.540188 10.427889 43 H 11.020050 12.176458 12.286680 11.258068 10.002066 44 H 6.998574 8.151373 8.472924 7.720516 6.495952 45 H 5.339433 6.428515 6.726296 6.025652 4.851525 46 H 6.463939 7.450647 7.320885 6.160435 4.929168 47 H 6.816441 7.973118 8.115335 7.141859 5.825992 48 H 7.845151 8.947252 8.939661 7.825943 6.543764 26 27 28 29 30 26 C 0.000000 27 C 1.393635 0.000000 28 C 2.405904 1.385441 0.000000 29 C 2.824643 2.428640 1.385083 0.000000 30 C 2.442799 2.786063 2.381302 1.390392 0.000000 31 C 1.394798 2.379020 2.720964 2.393782 1.384203 32 H 5.574324 5.511121 6.296429 7.066744 7.117176 33 H 3.037447 3.514126 3.889143 3.883168 3.446317 34 H 3.197284 3.608409 4.993003 5.876697 5.635595 35 H 2.756853 4.038642 4.997294 5.053573 4.097513 36 H 7.296719 8.318332 9.606738 10.030083 9.206275 37 H 8.305266 9.121866 10.490405 11.129066 10.477750 38 H 10.017818 10.604645 11.988990 12.811696 12.339221 39 H 8.140906 8.187928 9.476699 10.605474 10.576595 40 H 5.904641 6.147697 7.491631 8.495128 8.326657 41 H 2.145587 1.081633 2.146364 3.402948 3.867592 42 H 3.907612 3.404261 2.147045 1.083166 2.162609 43 H 3.409823 3.868991 3.377989 2.162605 1.083430 44 H 2.747712 3.986277 4.920909 4.979306 4.051878 45 H 3.461136 4.469722 5.690340 6.120142 5.428707 46 H 3.332246 3.678906 4.772958 5.479103 5.251354 47 H 4.011566 4.744201 5.669416 5.993633 5.429956 48 H 2.669614 3.206165 3.958866 4.274774 3.880697 31 32 33 34 35 31 C 0.000000 32 H 6.419193 0.000000 33 H 2.988450 4.161563 0.000000 34 H 4.435741 4.993227 4.912751 0.000000 35 H 2.821870 7.126037 4.729833 3.499266 0.000000 36 H 7.842775 8.807668 8.544041 5.247798 5.211216 37 H 9.098863 8.376643 9.216402 5.629930 6.805130 38 H 10.991879 9.096914 10.831784 7.005843 8.928709 39 H 9.429691 7.384361 9.447563 5.001493 8.073594 40 H 7.129313 6.498378 7.548803 2.761159 5.623821 41 H 3.366809 5.165633 4.089270 3.167235 4.521404 42 H 3.386793 7.827989 4.645303 6.929863 6.061187 43 H 2.135331 7.910989 3.972575 6.557292 4.569983 44 H 2.816155 5.159362 2.707542 3.629699 2.568421 45 H 4.111727 4.597421 3.801580 2.534794 3.068143 46 H 4.260506 7.379633 6.166372 2.658111 3.061183 47 H 4.436013 8.580589 6.760076 3.902194 2.514690 48 H 3.080621 7.836475 5.637213 3.751841 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.337074 0.000000 38 H 4.727295 2.458550 0.000000 39 H 6.290252 4.956438 4.301661 0.000000 40 H 4.745746 4.297058 4.956090 2.473170 0.000000 41 H 8.223324 8.795446 10.074010 7.347755 5.467146 42 H 11.094083 12.212170 13.883230 11.584628 9.517028 43 H 9.714221 11.119473 13.085118 11.537080 9.243628 44 H 5.988885 7.000517 8.947721 8.245597 6.077493 45 H 4.831948 5.442840 7.240612 6.601290 4.560473 46 H 5.819832 6.901695 8.478111 6.381488 4.040906 47 H 5.394034 7.007824 8.907774 7.552598 5.154313 48 H 6.714870 8.126558 9.938139 8.087411 5.700950 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950598 2.519675 0.000000 44 H 4.468595 5.976051 4.531999 0.000000 45 H 4.538875 7.175197 6.084280 1.772609 0.000000 46 H 3.518148 6.439583 6.086135 4.761886 4.406957 47 H 4.912651 6.913803 6.010954 4.912708 4.850519 48 H 3.563428 5.176582 4.579599 4.426419 4.754136 46 47 48 46 H 0.000000 47 H 1.776296 0.000000 48 H 1.774115 1.771560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322573 0.0729767 0.0655146 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5316742736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4892217350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000449 -0.000018 0.000039 Rot= 1.000000 0.000000 -0.000007 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3667 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3636 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000899 -0.000002867 0.000001140 2 9 0.000002309 0.000002869 -0.000001460 3 9 0.000002076 0.000000135 -0.000003414 4 8 -0.000003867 -0.000006657 0.000001587 5 7 -0.000008130 0.000017230 0.000002404 6 7 0.000011352 -0.000007005 0.000003520 7 7 0.000000015 0.000002226 -0.000001637 8 7 -0.000011234 0.000000171 -0.000005500 9 7 -0.000005738 0.000002944 -0.000007077 10 6 -0.000007751 -0.000005968 0.000001429 11 6 0.000007144 -0.000011815 0.000001922 12 6 0.000002589 -0.000015117 -0.000003546 13 6 -0.000008125 0.000018085 -0.000004515 14 6 0.000004976 -0.000003638 0.000005393 15 6 0.000005841 0.000008270 0.000007160 16 6 0.000018674 -0.000005472 -0.000001371 17 6 -0.000002110 0.000005932 0.000001348 18 6 0.000001675 -0.000002712 0.000002002 19 6 0.000009964 -0.000013037 0.000008564 20 6 0.000002249 -0.000001630 0.000001436 21 6 0.000002779 -0.000003078 -0.000010161 22 6 0.000006584 -0.000003294 -0.000007836 23 6 -0.000005924 0.000003173 -0.000001813 24 6 -0.000004755 0.000000769 0.000003551 25 6 -0.000006520 0.000002370 0.000003084 26 6 0.000001710 -0.000004860 0.000004553 27 6 0.000003897 -0.000001058 -0.000003584 28 6 -0.000009684 -0.000000332 0.000009633 29 6 0.000004946 0.000002503 -0.000003471 30 6 0.000002842 -0.000000078 0.000000062 31 6 -0.000006635 -0.000000293 0.000008367 32 1 0.000001658 0.000000238 -0.000001223 33 1 0.000001199 0.000002695 -0.000001080 34 1 -0.000001618 0.000005772 -0.000008312 35 1 -0.000001660 0.000004022 -0.000002661 36 1 0.000000867 0.000001546 0.000001779 37 1 -0.000001205 0.000000404 0.000000733 38 1 0.000001626 -0.000001887 -0.000000396 39 1 -0.000001266 -0.000001840 -0.000000110 40 1 -0.000001865 0.000000085 -0.000002410 41 1 -0.000001014 0.000000984 -0.000000584 42 1 -0.000001244 0.000001010 0.000001492 43 1 -0.000000669 0.000001837 0.000000699 44 1 -0.000001615 0.000005336 -0.000002301 45 1 0.000005962 0.000000394 0.000003188 46 1 -0.000003900 0.000001813 -0.000000781 47 1 -0.000004859 -0.000001638 0.000000744 48 1 -0.000000648 0.000001465 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018674 RMS 0.000005273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010742 RMS 0.000002720 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.52D-07 DEPred=-1.49D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.91D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00287 0.00320 0.00751 0.00902 Eigenvalues --- 0.01068 0.01103 0.01312 0.01593 0.01628 Eigenvalues --- 0.01796 0.01861 0.01997 0.02099 0.02105 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02199 Eigenvalues --- 0.02207 0.02217 0.02220 0.02227 0.02242 Eigenvalues --- 0.02251 0.02261 0.02272 0.02278 0.02309 Eigenvalues --- 0.02380 0.02457 0.02497 0.02539 0.02907 Eigenvalues --- 0.03686 0.04396 0.04774 0.05095 0.05424 Eigenvalues --- 0.05547 0.05614 0.05712 0.05897 0.06532 Eigenvalues --- 0.06883 0.08089 0.08295 0.09469 0.12698 Eigenvalues --- 0.15456 0.15695 0.15947 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16026 0.16080 0.16420 0.17446 Eigenvalues --- 0.18595 0.19157 0.20433 0.22020 0.22322 Eigenvalues --- 0.22461 0.22931 0.23276 0.23479 0.23781 Eigenvalues --- 0.24021 0.24489 0.24754 0.24969 0.24989 Eigenvalues --- 0.24999 0.25044 0.25320 0.25743 0.25902 Eigenvalues --- 0.26577 0.27904 0.28842 0.29453 0.30321 Eigenvalues --- 0.31006 0.32830 0.34427 0.34492 0.34584 Eigenvalues --- 0.34609 0.34663 0.34823 0.35000 0.35255 Eigenvalues --- 0.35406 0.35504 0.35527 0.35561 0.35567 Eigenvalues --- 0.35608 0.35798 0.35901 0.36051 0.36462 Eigenvalues --- 0.38425 0.39505 0.40183 0.41991 0.42594 Eigenvalues --- 0.43157 0.43514 0.45050 0.45860 0.46653 Eigenvalues --- 0.46761 0.46826 0.47042 0.47184 0.47557 Eigenvalues --- 0.47812 0.48221 0.48782 0.50310 0.52314 Eigenvalues --- 0.52913 0.53502 0.54008 0.56139 0.59798 Eigenvalues --- 0.64363 0.66795 1.28312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.25979148D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91306 0.01837 0.03418 0.02382 0.01058 Iteration 1 RMS(Cart)= 0.00022248 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 3.27706 0.00000 0.00000 0.00001 0.00002 3.27708 R2 3.24744 0.00000 0.00000 -0.00001 -0.00001 3.24743 R3 2.56126 0.00000 0.00000 -0.00001 -0.00001 2.56126 R4 2.53909 0.00000 -0.00001 0.00001 0.00001 2.53910 R5 2.65187 0.00000 -0.00001 0.00000 -0.00001 2.65186 R6 1.83958 -0.00001 0.00000 -0.00002 -0.00002 1.83956 R7 2.55516 0.00001 0.00000 0.00001 0.00002 2.55518 R8 2.54159 0.00000 0.00000 -0.00001 -0.00001 2.54158 R9 2.73368 0.00000 -0.00001 0.00001 0.00000 2.73368 R10 2.49428 0.00000 0.00000 -0.00001 -0.00001 2.49427 R11 2.56900 0.00000 -0.00001 0.00001 0.00000 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46136 -0.00001 -0.00001 -0.00001 -0.00002 2.46134 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19140 -0.00001 0.00000 0.00000 -0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00001 2.04190 R18 2.93593 -0.00001 0.00000 -0.00002 -0.00002 2.93591 R19 2.06085 0.00001 0.00000 0.00001 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 -0.00001 -0.00002 0.00000 -0.00002 2.95559 R22 2.88418 -0.00001 0.00000 -0.00004 -0.00004 2.88414 R23 2.90166 -0.00001 0.00000 -0.00003 -0.00003 2.90163 R24 2.84663 0.00000 0.00000 -0.00001 -0.00001 2.84661 R25 2.06415 0.00000 0.00001 0.00000 0.00001 2.06415 R26 2.06345 0.00000 0.00000 -0.00001 -0.00001 2.06344 R27 2.06444 0.00000 0.00000 0.00001 0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 0.00000 0.00000 -0.00001 2.78690 R32 2.71317 0.00001 0.00001 0.00001 0.00002 2.71318 R33 2.64563 -0.00001 0.00000 -0.00001 -0.00002 2.64562 R34 2.64481 -0.00001 0.00000 -0.00001 -0.00002 2.64479 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64462 -0.00001 0.00000 -0.00002 -0.00002 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 -0.00001 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00001 0.00000 2.61949 R41 2.04844 0.00000 0.00000 -0.00001 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00001 0.00000 2.63359 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61810 -0.00001 0.00000 -0.00001 -0.00001 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61576 0.00000 0.00000 0.00001 0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00001 1.56291 A2 1.86317 -0.00001 -0.00001 -0.00002 -0.00003 1.86314 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11057 0.00000 0.00000 -0.00003 -0.00003 2.11054 A5 2.25781 0.00000 0.00000 0.00002 0.00002 2.25783 A6 1.78762 -0.00001 0.00000 -0.00001 -0.00001 1.78762 A7 1.78548 0.00000 0.00001 -0.00001 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00979 0.00000 0.00000 0.00001 0.00001 2.00980 A10 2.12246 0.00000 0.00000 0.00001 0.00001 2.12247 A11 2.15091 0.00000 0.00000 -0.00002 -0.00002 2.15089 A12 1.92904 0.00000 0.00000 0.00001 0.00000 1.92905 A13 2.14424 0.00000 0.00001 0.00000 0.00000 2.14424 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95465 0.00000 0.00000 0.00000 0.00001 1.95466 A16 1.90275 0.00000 0.00001 -0.00001 0.00000 1.90275 A17 1.85846 0.00000 -0.00001 -0.00005 -0.00005 1.85841 A18 1.93028 0.00000 -0.00001 0.00001 0.00000 1.93028 A19 1.91784 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89775 0.00000 0.00001 0.00002 0.00003 1.89778 A21 1.91469 0.00000 0.00001 0.00000 0.00001 1.91470 A22 1.92940 0.00000 0.00000 -0.00006 -0.00006 1.92933 A23 1.86864 0.00000 -0.00001 -0.00003 -0.00004 1.86860 A24 1.91564 0.00000 0.00000 0.00001 0.00001 1.91566 A25 1.90762 0.00000 0.00001 0.00004 0.00004 1.90766 A26 1.92725 0.00000 0.00000 0.00004 0.00003 1.92728 A27 1.94335 0.00000 0.00000 -0.00001 -0.00001 1.94334 A28 1.92684 0.00000 0.00002 -0.00003 -0.00001 1.92683 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91509 0.00000 -0.00002 0.00001 0.00000 1.91509 A31 1.90282 0.00000 0.00001 0.00000 0.00000 1.90283 A32 1.88965 0.00000 0.00001 0.00003 0.00003 1.88969 A33 1.92178 0.00000 -0.00002 0.00004 0.00002 1.92179 A34 1.92640 0.00000 0.00001 -0.00001 0.00000 1.92640 A35 1.92847 0.00000 0.00001 -0.00002 -0.00001 1.92846 A36 1.89918 0.00000 0.00000 -0.00001 0.00000 1.89918 A37 1.89597 0.00000 -0.00001 0.00001 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 -0.00001 1.98455 A40 2.14463 0.00000 0.00000 -0.00003 -0.00003 2.14460 A41 2.15391 0.00001 0.00001 0.00003 0.00004 2.15395 A42 1.92602 0.00000 0.00000 0.00000 -0.00001 1.92601 A43 2.11059 0.00000 0.00001 0.00000 0.00001 2.11060 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08170 0.00000 0.00000 -0.00001 -0.00001 2.08170 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11366 0.00000 0.00000 0.00001 0.00001 2.11368 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07910 A51 2.10649 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09972 0.00000 0.00000 0.00000 0.00000 2.09971 A53 2.07682 0.00000 0.00000 -0.00001 0.00000 2.07682 A54 2.08840 0.00000 0.00000 0.00001 0.00001 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09473 A57 2.09195 0.00000 0.00000 0.00000 0.00001 2.09196 A58 2.09375 0.00000 0.00000 0.00000 0.00001 2.09376 A59 2.09748 0.00000 -0.00001 -0.00001 -0.00002 2.09746 A60 2.08873 0.00000 0.00001 0.00000 0.00001 2.08874 A61 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00001 0.00000 2.10611 A64 2.08470 0.00000 0.00000 -0.00001 -0.00001 2.08468 A65 2.09236 0.00000 0.00000 0.00001 0.00001 2.09237 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09865 A67 2.13998 0.00000 0.00000 0.00001 0.00001 2.13998 A68 2.04408 0.00000 0.00000 0.00000 0.00001 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00001 0.00000 2.08828 A71 2.10172 0.00000 0.00001 -0.00001 0.00000 2.10171 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07587 0.00000 0.00000 -0.00001 -0.00001 2.07587 A74 2.13750 0.00000 0.00000 0.00001 0.00001 2.13751 A75 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06264 A76 2.10127 0.00000 0.00000 0.00001 0.00001 2.10127 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00001 0.00001 2.08137 A79 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11889 A80 2.08293 0.00000 -0.00001 0.00000 0.00000 2.08292 A81 2.08419 0.00000 0.00000 0.00001 0.00002 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05134 A83 2.14760 0.00000 0.00000 -0.00001 -0.00001 2.14759 A84 3.14082 0.00000 -0.00004 0.00003 -0.00001 3.14081 A85 3.14279 0.00000 -0.00003 -0.00002 -0.00005 3.14274 D1 -0.00012 0.00000 -0.00001 0.00011 0.00010 -0.00003 D2 3.12808 0.00000 -0.00001 0.00017 0.00015 3.12823 D3 0.00826 0.00000 0.00001 -0.00011 -0.00010 0.00816 D4 -3.11206 0.00000 0.00000 -0.00006 -0.00006 -3.11212 D5 1.24441 0.00000 -0.00007 -0.00001 -0.00008 1.24432 D6 -0.87054 0.00000 -0.00007 0.00001 -0.00007 -0.87061 D7 -2.97058 0.00000 -0.00007 0.00002 -0.00005 -2.97063 D8 0.00559 0.00000 0.00001 0.00011 0.00012 0.00572 D9 3.08538 0.00000 -0.00001 -0.00003 -0.00004 3.08534 D10 -0.00692 0.00000 -0.00001 -0.00012 -0.00013 -0.00705 D11 3.14067 0.00000 -0.00002 -0.00003 -0.00005 3.14062 D12 -3.07993 0.00000 0.00001 0.00004 0.00005 -3.07988 D13 0.06766 0.00000 0.00000 0.00014 0.00014 0.06780 D14 -1.59305 0.00000 -0.00004 0.00004 0.00001 -1.59305 D15 2.54827 0.00000 -0.00003 0.00003 0.00000 2.54827 D16 0.50369 0.00000 -0.00004 0.00003 -0.00001 0.50369 D17 1.47320 0.00000 -0.00006 -0.00013 -0.00019 1.47301 D18 -0.66866 0.00000 -0.00006 -0.00014 -0.00020 -0.66886 D19 -2.71324 0.00000 -0.00006 -0.00014 -0.00020 -2.71344 D20 -0.00267 0.00000 -0.00001 -0.00008 -0.00008 -0.00275 D21 3.13205 0.00000 -0.00001 -0.00005 -0.00006 3.13200 D22 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D23 -3.13589 0.00000 0.00000 -0.00002 -0.00002 -3.13590 D24 0.00486 0.00000 0.00000 0.00007 0.00007 0.00493 D25 3.14018 0.00000 0.00002 -0.00003 -0.00001 3.14016 D26 -0.00807 0.00000 0.00001 -0.00007 -0.00007 -0.00814 D27 -3.13619 0.00000 0.00001 -0.00013 -0.00012 -3.13632 D28 0.01486 0.00000 0.00000 -0.00002 -0.00001 0.01484 D29 -3.13717 0.00000 0.00000 0.00002 0.00002 -3.13715 D30 0.94184 0.00000 -0.00006 -0.00011 -0.00018 0.94167 D31 3.06506 0.00000 -0.00006 -0.00018 -0.00024 3.06482 D32 -1.10207 0.00000 -0.00006 -0.00010 -0.00016 -1.10224 D33 3.06800 0.00000 -0.00006 -0.00011 -0.00017 3.06784 D34 -1.09196 0.00000 -0.00006 -0.00018 -0.00023 -1.09220 D35 1.02409 0.00000 -0.00006 -0.00010 -0.00016 1.02393 D36 -1.11990 0.00000 -0.00006 -0.00007 -0.00012 -1.12002 D37 1.00332 0.00000 -0.00005 -0.00013 -0.00019 1.00313 D38 3.11937 0.00000 -0.00005 -0.00006 -0.00011 3.11926 D39 -1.03726 0.00000 -0.00001 0.00008 0.00007 -1.03719 D40 1.09448 0.00000 -0.00002 0.00007 0.00005 1.09453 D41 -3.12581 0.00000 -0.00001 0.00009 0.00008 -3.12573 D42 3.13154 0.00000 -0.00001 0.00011 0.00009 3.13163 D43 -1.01991 0.00000 -0.00002 0.00010 0.00007 -1.01983 D44 1.04299 0.00000 -0.00001 0.00011 0.00010 1.04309 D45 1.02734 0.00000 -0.00002 0.00003 0.00001 1.02735 D46 -3.12411 0.00000 -0.00003 0.00002 -0.00001 -3.12412 D47 -1.06121 0.00000 -0.00002 0.00004 0.00002 -1.06120 D48 -0.03120 0.00000 0.00000 -0.00005 -0.00005 -0.03125 D49 -3.13942 0.00000 0.00000 -0.00002 -0.00002 -3.13944 D50 2.04159 0.00000 0.00001 -0.00004 -0.00003 2.04156 D51 -1.06663 0.00000 0.00001 -0.00001 0.00000 -1.06664 D52 -2.13260 0.00000 0.00001 0.00003 0.00003 -2.13257 D53 1.04236 0.00000 0.00001 0.00005 0.00006 1.04243 D54 1.00477 0.00000 -0.00005 0.00013 0.00008 1.00485 D55 3.10189 0.00000 -0.00005 0.00014 0.00009 3.10198 D56 -1.08968 0.00000 -0.00003 0.00011 0.00008 -1.08960 D57 -1.13375 0.00000 -0.00005 0.00016 0.00011 -1.13364 D58 0.96338 0.00000 -0.00006 0.00017 0.00011 0.96349 D59 3.05499 0.00000 -0.00004 0.00014 0.00010 3.05509 D60 3.08265 0.00000 -0.00005 0.00012 0.00007 3.08272 D61 -1.10341 0.00000 -0.00006 0.00013 0.00007 -1.10334 D62 0.98820 0.00000 -0.00004 0.00010 0.00006 0.98827 D63 2.36818 0.00000 0.00010 -0.00025 -0.00015 2.36802 D64 -0.78811 0.00000 0.00010 -0.00019 -0.00009 -0.78820 D65 -1.76672 0.00000 0.00010 -0.00027 -0.00018 -1.76690 D66 1.36018 0.00000 0.00010 -0.00021 -0.00011 1.36006 D67 0.30819 0.00000 0.00010 -0.00025 -0.00016 0.30804 D68 -2.84809 0.00000 0.00010 -0.00019 -0.00009 -2.84818 D69 -0.01465 0.00000 -0.00001 0.00010 0.00009 -0.01456 D70 3.13827 0.00000 0.00000 0.00005 0.00005 3.13832 D71 3.10357 0.00000 0.00000 0.00004 0.00004 3.10361 D72 -0.02670 0.00000 0.00001 0.00000 0.00000 -0.02670 D73 2.83166 0.00000 -0.00005 0.00017 0.00012 2.83178 D74 -0.30826 0.00000 -0.00005 0.00018 0.00013 -0.30813 D75 -0.32178 0.00000 -0.00006 0.00022 0.00016 -0.32162 D76 2.82149 0.00000 -0.00006 0.00022 0.00016 2.82166 D77 3.13134 0.00000 -0.00001 0.00002 0.00001 3.13135 D78 -0.02956 0.00000 -0.00002 0.00002 0.00001 -0.02955 D79 -0.01191 0.00000 -0.00001 0.00001 0.00001 -0.01191 D80 3.11037 0.00000 -0.00001 0.00002 0.00000 3.11037 D81 -3.13497 0.00000 0.00001 -0.00002 -0.00001 -3.13498 D82 0.00076 0.00000 0.00001 -0.00001 0.00000 0.00075 D83 0.00826 0.00000 0.00000 -0.00001 -0.00001 0.00826 D84 -3.13920 0.00000 0.00001 -0.00001 0.00000 -3.13920 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00728 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11525 0.00000 0.00001 -0.00001 0.00000 -3.11525 D88 0.01648 0.00000 0.00001 -0.00001 0.00000 0.01648 D89 3.13890 0.00000 0.00001 -0.00001 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00001 -0.00001 0.00000 0.00714 D92 -3.13067 0.00000 0.00001 -0.00001 0.00000 -3.13067 D93 3.14069 0.00000 -0.00001 0.00001 0.00000 3.14070 D94 0.00184 0.00000 -0.00001 0.00001 0.00001 0.00185 D95 -0.00468 0.00000 -0.00001 0.00001 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00001 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 -0.00001 0.00308 D101 -3.10868 0.00000 0.00000 0.00004 0.00003 -3.10864 D102 0.02607 0.00000 -0.00002 0.00003 0.00002 0.02609 D103 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D104 3.13608 0.00000 -0.00001 0.00001 -0.00001 3.13607 D105 -0.02358 0.00000 0.00000 0.00000 0.00000 -0.02358 D106 3.10732 0.00000 0.00000 -0.00003 -0.00004 3.10728 D107 -3.13278 0.00000 0.00000 0.00003 0.00003 -3.13275 D108 -0.00188 0.00000 0.00000 -0.00001 -0.00001 -0.00189 D109 3.13982 0.00000 0.00000 -0.00002 -0.00002 3.13980 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00512 0.00000 0.00002 -0.00001 0.00000 0.00512 D112 -3.13461 0.00000 0.00002 0.00000 0.00003 -3.13459 D113 -3.14076 0.00000 0.00000 0.00001 0.00000 -3.14076 D114 -0.00014 0.00000 0.00000 0.00001 0.00002 -0.00012 D115 -0.00103 0.00000 -0.00001 -0.00001 -0.00002 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 -0.00001 3.13958 D117 0.00052 0.00000 0.00000 0.00001 0.00002 0.00054 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13205 0.00000 0.00000 -0.00004 -0.00004 3.13201 D122 0.00096 0.00000 0.00000 -0.00001 0.00000 0.00096 D123 -0.00865 0.00000 -0.00001 -0.00003 -0.00003 -0.00868 D124 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001256 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-7.492916D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991850 7.925560 6.672734 2 9 0 -2.016714 10.808482 2.836431 3 9 0 2.401824 9.484286 -0.008827 4 8 0 1.073471 8.395066 4.459874 5 7 0 1.118868 11.162572 5.088512 6 7 0 2.141245 10.899357 5.933349 7 7 0 2.716635 12.529654 4.475025 8 7 0 -0.509348 7.358221 6.484817 9 7 0 3.786765 4.285210 11.984660 10 6 0 3.070536 11.743680 5.526276 11 6 0 1.482730 12.129646 4.227550 12 6 0 -0.105852 10.394511 5.141467 13 6 0 -0.065461 9.168508 4.188050 14 6 0 -1.363963 8.315517 4.368307 15 6 0 -1.368418 7.099417 3.430878 16 6 0 -1.496672 7.856713 5.796949 17 6 0 -2.208091 7.236649 8.038109 18 6 0 -0.889392 7.008977 7.764191 19 6 0 2.996996 4.748343 11.272953 20 6 0 0.111167 6.432798 8.681702 21 6 0 -0.107042 6.404336 10.064299 22 6 0 0.833507 5.849998 10.917500 23 6 0 2.017934 5.320803 10.392545 24 6 0 2.251767 5.352452 9.013698 25 6 0 1.301974 5.905592 8.169059 26 6 0 0.056785 9.654382 2.746406 27 6 0 1.182273 9.332426 1.990201 28 6 0 1.304641 9.809524 0.695276 29 6 0 0.340852 10.608856 0.103136 30 6 0 -0.787621 10.936551 0.846339 31 6 0 -0.908123 10.458329 2.139712 32 1 0 4.036069 11.798951 6.008546 33 1 0 0.825700 12.505755 3.456585 34 1 0 0.919248 7.960188 5.317027 35 1 0 -2.220532 8.950654 4.131631 36 1 0 -2.756286 7.023020 8.943459 37 1 0 -1.009882 6.833563 10.484774 38 1 0 0.659446 5.833300 11.987207 39 1 0 3.170923 4.943412 8.610133 40 1 0 1.477216 5.926969 7.099964 41 1 0 1.958637 8.715540 2.422218 42 1 0 0.471898 10.964910 -0.911408 43 1 0 -1.573529 11.558553 0.434898 44 1 0 -0.944775 11.045759 4.893653 45 1 0 -0.215986 10.058682 6.173019 46 1 0 -0.485831 6.482534 3.611989 47 1 0 -2.262036 6.493622 3.598004 48 1 0 -1.361063 7.421178 2.387083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896871 0.000000 3 F 8.727234 5.419637 0.000000 4 O 4.652313 4.243748 4.787507 0.000000 5 N 5.466809 3.876741 5.517743 2.838369 0.000000 6 N 5.978195 5.185343 6.113901 3.095601 1.352142 7 N 7.656005 5.296416 5.429393 4.449162 2.190466 8 N 2.553429 5.242821 7.427146 2.771418 4.367361 9 N 9.349777 12.646088 13.145045 8.993068 10.098151 10 C 7.255682 5.830092 6.015763 4.042115 2.082866 11 C 6.608715 3.990839 5.078342 3.764114 1.344947 12 C 4.095056 3.022575 5.800214 2.419329 1.446603 13 C 4.035136 2.885096 4.878626 1.403306 2.487922 14 C 2.848239 2.997934 5.891221 2.440450 3.845630 15 C 3.718558 3.811931 5.633285 2.949638 5.044162 16 C 1.734155 4.212843 7.180133 2.946732 4.274533 17 C 1.718466 6.312850 9.542347 4.991427 5.931412 18 C 2.540026 6.323758 8.796538 4.085656 5.333359 19 C 8.192862 11.534187 12.249978 7.963452 9.105878 20 C 3.986603 7.605372 9.491259 4.753983 6.024719 21 C 4.705205 8.676718 10.828129 6.063513 6.993005 22 C 6.079421 9.900202 11.621201 6.945206 7.891893 23 C 6.761634 10.172899 11.210286 6.748310 7.941496 24 C 6.292576 9.281531 9.924743 5.602070 7.102678 25 C 4.975559 7.967995 8.994140 4.473002 6.095830 26 C 5.262989 2.374753 3.622078 2.357011 2.981294 27 C 6.428740 3.623309 2.346589 2.643818 3.599026 28 C 7.598629 4.076011 1.343634 4.028193 4.600627 29 C 7.840064 3.615090 2.350489 4.941536 5.076011 30 C 6.918928 2.342549 3.607346 4.793793 4.656374 31 C 5.595099 1.355360 4.064570 3.683331 3.646926 32 H 8.052077 6.905037 6.651106 4.770933 3.124341 33 H 6.774620 3.368181 4.860300 4.238602 2.133840 34 H 4.139544 4.783933 5.734600 0.973455 3.216727 35 H 2.846569 2.273897 6.228510 3.356618 4.118227 36 H 2.454844 7.223052 10.621081 6.054096 6.856626 37 H 4.433092 8.678182 11.348204 6.563388 7.238200 38 H 6.778874 10.754114 12.659796 7.962085 8.729502 39 H 7.115230 9.728631 9.772284 5.791188 7.435772 40 H 4.914208 7.363045 8.002770 3.636562 5.620133 41 H 6.572540 4.511696 2.587927 2.244608 3.715144 42 H 8.874368 4.501551 2.594515 5.984703 6.037937 43 H 7.356689 2.554678 4.505875 5.763220 5.390911 44 H 4.134160 2.331848 6.137771 3.359711 2.076111 45 H 3.536289 3.864925 6.737810 2.713888 2.043664 46 H 4.210774 4.653914 5.519001 2.609236 5.163132 47 H 3.469444 4.388416 6.610969 3.934961 5.954093 48 H 4.613098 3.479313 4.914888 3.342435 5.238874 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457511 6.417940 0.000000 9 N 9.114442 11.203154 7.625501 0.000000 10 C 1.319913 1.359459 5.741656 9.892042 0.000000 11 C 2.203861 1.320520 5.641819 11.270160 2.087292 12 C 2.435444 3.601307 3.344616 9.965205 3.472430 13 C 3.303249 4.372610 2.957923 9.973634 4.272801 14 C 4.627318 5.866995 2.475155 10.039034 5.723458 15 C 5.746272 6.874982 3.183006 10.376072 6.757528 16 C 4.744547 6.429294 1.302484 8.885838 6.003429 17 C 6.063181 8.060050 2.305043 7.760448 7.381499 18 C 5.260399 7.368848 1.379566 6.862777 6.565569 19 C 8.190156 10.336306 6.483222 1.159636 9.053421 20 C 5.623594 7.852150 2.463280 5.388106 6.849821 21 C 6.505748 8.759718 3.726183 4.831171 7.694104 22 C 7.214428 9.469396 4.871004 3.508436 8.294882 23 C 7.142822 9.352687 5.080214 2.595389 8.126616 24 C 6.345780 8.504580 4.247600 3.510248 7.326683 25 C 5.535383 7.715268 2.868396 4.833077 6.647961 26 C 4.006437 4.281369 4.423639 11.317513 4.601688 27 C 4.350094 4.330230 5.192364 11.495520 4.677981 28 C 5.415261 4.866142 6.543564 12.811291 5.495262 29 C 6.108780 5.333594 7.212165 13.893648 6.176524 30 C 5.870035 5.290100 6.683885 13.756001 6.118713 31 C 4.887211 4.783613 5.352535 12.532852 5.380583 32 H 2.098876 2.150934 6.372420 9.603770 1.080692 33 H 3.231955 2.147889 6.119611 12.209559 3.147009 34 H 3.242198 4.981927 1.940872 8.135444 4.357366 35 H 5.105755 6.107601 3.316848 10.932706 6.143405 36 H 6.933438 8.957834 3.347537 7.717255 8.240972 37 H 6.868461 9.080169 4.065151 5.634855 8.083672 38 H 8.031803 10.271615 5.828187 3.489515 9.082377 39 H 6.610499 8.651969 4.888013 3.492839 7.467523 40 H 5.150395 7.212622 2.524545 5.647092 6.232920 41 H 4.138894 4.397277 4.943478 10.696269 4.476731 42 H 7.045688 6.041600 8.287050 14.896822 6.985927 43 H 6.668362 5.972535 7.441558 14.663945 6.893746 44 H 3.259743 3.972798 4.039719 10.880022 4.124321 45 H 2.514103 4.193943 2.734185 9.117575 3.749496 46 H 5.639022 6.896976 3.003419 9.653235 6.632638 47 H 6.652310 7.873375 3.486135 10.573603 7.727721 48 H 6.077819 6.861753 4.185786 11.333486 6.941010 11 12 13 14 15 11 C 0.000000 12 C 2.523792 0.000000 13 C 3.341675 1.553615 0.000000 14 C 4.761413 2.550066 1.564032 0.000000 15 C 5.836689 3.921458 2.559716 1.535478 0.000000 16 C 5.440386 2.967231 2.521454 1.506363 2.487617 17 C 7.216920 4.773053 4.811018 3.917136 4.685132 18 C 6.660033 4.353672 4.258077 3.669372 4.360648 19 C 10.315732 8.893930 8.894512 8.911612 9.278068 20 C 7.360348 5.317474 5.263859 4.932140 5.495881 21 C 8.329117 6.336858 6.494049 6.138142 6.787966 22 C 9.198418 7.409288 7.556861 7.334820 7.903103 23 C 9.200758 7.604394 7.592175 7.529740 7.943278 24 C 8.332406 6.780479 6.574093 6.590365 6.879354 25 C 7.369329 5.594523 5.325874 5.230743 5.568355 26 C 3.217769 2.512083 1.526223 2.538041 3.004589 27 C 3.594502 3.566198 2.532637 3.629437 3.683464 28 C 4.229851 4.701097 3.806252 4.779610 4.687584 29 C 4.541749 5.062635 4.350428 5.133955 5.129487 30 C 4.243885 4.382550 3.848965 4.427895 4.662699 31 C 3.587276 3.107772 2.563086 3.125072 3.627847 32 H 3.130631 4.458675 5.201536 6.632122 7.611733 33 H 1.080525 2.857265 3.530782 4.814972 5.834664 34 H 4.346131 2.647184 1.924650 2.497875 3.087378 35 H 4.881530 2.752520 2.166790 1.092303 2.155048 36 H 8.141663 5.731221 5.870057 4.953900 5.685118 37 H 8.568224 6.484485 6.781787 6.303390 7.068004 38 H 10.026667 8.261627 8.513281 8.264576 8.884034 39 H 8.584812 7.244541 6.919569 7.066071 7.216555 40 H 6.835495 5.128426 4.622410 4.608623 4.788994 41 H 3.891250 3.804651 2.724026 3.871299 3.833869 42 H 5.365378 6.107082 5.433258 6.185877 6.097889 43 H 4.904190 5.065655 4.698163 5.102246 5.376045 44 H 2.740672 1.090563 2.189781 2.811748 4.229988 45 H 3.310495 1.090417 2.180635 2.759250 4.195794 46 H 6.011989 4.217493 2.779031 2.168630 1.091927 47 H 6.795908 4.716816 3.511142 2.172373 1.092462 48 H 5.800357 4.242982 2.824045 2.173729 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431747 0.000000 18 C 2.226541 1.365955 0.000000 19 C 7.735738 6.614288 5.703147 0.000000 20 C 3.596454 2.537586 1.474763 4.228473 0.000000 21 C 4.717070 3.035226 2.503629 3.719974 1.400000 22 C 5.972997 4.411917 3.775576 2.453706 2.420790 23 C 6.316867 5.203184 4.267403 1.435754 2.792719 24 C 5.538014 4.938857 3.764602 2.454495 2.420649 25 C 4.155262 3.756251 2.486657 3.721086 1.399561 26 C 3.866608 6.243174 5.750790 10.267232 6.753466 27 C 4.883217 7.243207 6.559663 10.510781 7.370977 28 C 6.139047 8.536755 7.913685 11.847653 8.752695 29 C 6.585613 8.990701 8.553619 12.890521 9.543795 30 C 5.873389 8.211490 7.955682 12.701635 9.082099 31 C 4.526608 6.845453 6.597965 11.457312 7.748644 32 H 6.796855 7.995202 7.091284 8.860289 7.165628 33 H 5.699500 7.612997 7.191076 11.224419 8.043209 34 H 2.465300 4.208093 3.188196 7.078562 3.782453 35 H 2.119898 4.265975 4.328688 9.791859 5.699085 36 H 3.490300 1.079728 2.208203 6.610669 2.939245 37 H 4.822811 2.753970 2.728894 4.585242 2.160656 38 H 6.860200 5.078142 4.649191 2.674216 3.403876 39 H 6.179626 5.875367 4.633394 2.675615 3.403748 40 H 3.777006 4.022048 2.685661 4.594859 2.150314 41 H 4.905666 7.147515 6.289698 9.754606 6.914130 42 H 7.651027 10.058635 9.631643 13.909726 10.615928 43 H 6.516220 8.768714 8.653625 13.591619 9.855016 44 H 3.360141 5.098322 4.953651 9.792368 6.061661 45 H 2.574928 3.925674 3.505140 8.033199 4.421262 46 H 2.772042 4.808889 4.204853 8.592315 5.104985 47 H 2.697992 4.502170 4.416656 9.466164 5.610684 48 H 3.440242 5.717132 5.413471 10.251605 6.539616 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788226 2.425588 1.398892 0.000000 25 C 2.413712 2.788634 2.408001 1.386176 0.000000 26 C 8.008820 9.046735 9.004968 7.912237 6.708881 27 C 8.684878 9.588828 9.348307 8.143312 7.066528 28 C 10.068106 10.972406 10.709549 9.484655 8.431971 29 C 10.821431 11.825393 11.689656 10.520433 9.386350 30 C 10.294414 11.398656 11.425315 10.350159 9.126839 31 C 8.937319 10.065762 10.152105 9.127243 7.871783 32 H 7.919367 8.351304 8.078287 7.332941 6.846515 33 H 9.042080 9.998221 10.057460 9.169783 8.123817 34 H 5.100053 5.985445 5.825320 4.716065 3.535807 35 H 6.793168 8.061591 8.386863 7.535456 6.162896 36 H 2.942371 4.261389 5.271676 5.279803 4.279931 37 H 1.084508 2.133715 3.385945 3.872482 3.401227 38 H 2.147361 1.083904 2.156638 3.407119 3.872508 39 H 3.872202 3.407250 2.156108 1.083986 2.147861 40 H 3.394854 3.872191 3.391298 2.142983 1.083573 41 H 8.246823 9.035876 8.663363 7.405666 6.430645 42 H 11.899586 12.892485 12.728925 11.540162 10.427877 43 H 11.020068 12.176468 12.286695 11.258081 10.002087 44 H 6.998584 8.151377 8.472932 7.720518 6.495959 45 H 5.339305 6.428418 6.726240 6.025601 4.851447 46 H 6.463892 7.450588 7.320820 6.160357 4.929098 47 H 6.816519 7.973184 8.115383 7.141878 5.826018 48 H 7.845137 8.947220 8.939609 7.825866 6.543700 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405899 1.385434 0.000000 29 C 2.824640 2.428637 1.385082 0.000000 30 C 2.442793 2.786058 2.381296 1.390391 0.000000 31 C 1.394796 2.379026 2.720968 2.393792 1.384207 32 H 5.574534 5.511352 6.296773 7.067165 7.117591 33 H 3.037418 3.513893 3.888942 3.883159 3.446533 34 H 3.197222 3.608323 4.992911 5.876619 5.635530 35 H 2.756856 4.038633 4.997303 5.053622 4.097580 36 H 7.296636 8.318257 9.606678 10.030045 9.206233 37 H 8.305248 9.121822 10.490359 11.129049 10.477755 38 H 10.017798 10.604592 11.988926 12.811658 12.339211 39 H 8.140908 8.187898 9.476657 10.605450 10.576592 40 H 5.904634 6.147667 7.491599 8.495117 8.326658 41 H 2.145591 1.081633 2.146356 3.402943 3.867586 42 H 3.907609 3.404258 2.147047 1.083165 2.162607 43 H 3.409819 3.868986 3.377982 2.162602 1.083430 44 H 2.747676 3.986211 4.920825 4.979235 4.051836 45 H 3.461147 4.469737 5.690348 6.120151 5.428714 46 H 3.332309 3.678947 4.773036 5.479232 5.251491 47 H 4.011553 4.744166 5.669412 5.993688 5.430026 48 H 2.669570 3.206079 3.958837 4.274837 3.880796 31 32 33 34 35 31 C 0.000000 32 H 6.419516 0.000000 33 H 2.988687 4.161556 0.000000 34 H 4.435688 4.992883 4.912451 0.000000 35 H 2.821922 7.126056 4.730112 3.499201 0.000000 36 H 7.842705 8.806777 8.543816 5.247746 5.211190 37 H 9.098865 8.375758 9.216212 5.629959 6.805158 38 H 10.991876 9.095876 10.831473 7.005887 8.928732 39 H 9.429702 7.383438 9.447125 5.001552 8.073584 40 H 7.129318 6.497623 7.548451 2.761191 5.623791 41 H 3.366814 5.165742 4.088910 3.167145 4.521375 42 H 3.386800 7.828455 4.645293 6.929782 6.061242 43 H 2.135333 7.911443 3.972919 6.557237 4.570075 44 H 2.816134 5.159370 2.707644 3.629680 2.568598 45 H 4.111732 4.597343 3.801616 2.534790 3.068094 46 H 4.260619 7.379387 6.166316 2.657981 3.061181 47 H 4.436057 8.580406 6.760167 3.902105 2.514655 48 H 3.080687 7.836384 5.637259 3.751655 2.474153 36 37 38 39 40 36 H 0.000000 37 H 2.336979 0.000000 38 H 4.727267 2.458554 0.000000 39 H 6.290284 4.956419 4.301633 0.000000 40 H 4.745770 4.297035 4.956073 2.473184 0.000000 41 H 8.223242 8.795382 10.073937 7.347712 5.467102 42 H 11.094056 12.212153 13.883187 11.584598 9.517016 43 H 9.714195 11.119498 13.085127 11.537088 9.243641 44 H 5.988733 7.000533 8.947724 8.245595 6.077488 45 H 4.831532 5.442692 7.240512 6.601263 4.560397 46 H 5.819937 6.901669 8.478057 6.381395 4.040814 47 H 5.394296 7.007927 8.907850 7.552591 5.154302 48 H 6.715001 8.126574 9.938117 8.087309 5.700853 41 42 43 44 45 41 H 0.000000 42 H 4.287554 0.000000 43 H 4.950593 2.519668 0.000000 44 H 4.468525 5.975972 4.531974 0.000000 45 H 4.538890 7.175203 6.084289 1.772634 0.000000 46 H 3.518138 6.439725 6.086293 4.761965 4.406873 47 H 4.912584 6.913872 6.011058 4.912823 4.850431 48 H 3.563287 5.176662 4.579743 4.426485 4.754044 46 47 48 46 H 0.000000 47 H 1.776295 0.000000 48 H 1.774112 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322604 0.0729790 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5478789658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5054263510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000026 0.000016 -0.000021 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 5.55D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2932 914. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000032 0.000006097 0.000002713 2 9 0.000002014 -0.000001170 0.000001272 3 9 0.000000854 -0.000000380 -0.000002062 4 8 0.000004000 -0.000002400 0.000004021 5 7 0.000000466 -0.000000035 -0.000005665 6 7 0.000000816 0.000004099 0.000008884 7 7 0.000003434 -0.000001403 -0.000001871 8 7 -0.000004949 0.000002313 -0.000002555 9 7 -0.000002296 -0.000001164 -0.000003865 10 6 -0.000000948 -0.000005743 -0.000004193 11 6 -0.000001172 0.000000198 0.000005194 12 6 0.000002807 -0.000005480 -0.000002532 13 6 -0.000003183 0.000005326 -0.000002262 14 6 0.000002023 0.000000793 0.000001175 15 6 -0.000002493 0.000002019 0.000000103 16 6 -0.000000121 -0.000004105 0.000001302 17 6 -0.000001159 -0.000001770 -0.000002579 18 6 0.000001649 0.000000920 0.000002785 19 6 0.000002588 -0.000004881 0.000001605 20 6 0.000000001 0.000000284 -0.000000358 21 6 0.000000814 -0.000002221 -0.000000594 22 6 -0.000000750 -0.000000339 -0.000002729 23 6 -0.000000296 -0.000001114 -0.000001296 24 6 -0.000002775 -0.000000371 -0.000001789 25 6 0.000001707 -0.000001221 -0.000000410 26 6 -0.000000812 0.000002110 0.000000668 27 6 0.000002600 -0.000001053 -0.000002054 28 6 -0.000004906 0.000001536 0.000003740 29 6 0.000000861 0.000001192 -0.000002001 30 6 0.000001315 0.000000762 0.000000738 31 6 -0.000001888 0.000004067 0.000002503 32 1 0.000001558 -0.000001453 -0.000000638 33 1 0.000001522 0.000001531 0.000000380 34 1 0.000002997 -0.000001933 0.000001306 35 1 -0.000002318 0.000002357 0.000000724 36 1 0.000000181 0.000000130 0.000000053 37 1 0.000000490 -0.000000639 0.000001150 38 1 0.000000180 -0.000001401 0.000000027 39 1 -0.000000158 -0.000002084 -0.000001704 40 1 -0.000000221 -0.000000933 -0.000000721 41 1 -0.000001471 0.000000938 -0.000000714 42 1 -0.000000880 0.000001118 0.000000930 43 1 -0.000000577 0.000001948 0.000001072 44 1 0.000000637 0.000001251 0.000000761 45 1 0.000001631 0.000000240 0.000000849 46 1 -0.000001508 0.000001088 -0.000000390 47 1 -0.000001366 0.000000834 -0.000000158 48 1 -0.000000930 0.000000144 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008884 RMS 0.000002293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009468 RMS 0.000001504 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= -5.44D-09 DEPred=-7.49D-09 R= 7.27D-01 Trust test= 7.27D-01 RLast= 9.59D-04 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00292 0.00331 0.00667 0.00890 Eigenvalues --- 0.00977 0.01102 0.01311 0.01542 0.01632 Eigenvalues --- 0.01797 0.01868 0.02023 0.02103 0.02106 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02197 Eigenvalues --- 0.02204 0.02217 0.02221 0.02226 0.02243 Eigenvalues --- 0.02252 0.02264 0.02275 0.02277 0.02379 Eigenvalues --- 0.02437 0.02458 0.02532 0.02702 0.03006 Eigenvalues --- 0.04020 0.04512 0.04788 0.05096 0.05431 Eigenvalues --- 0.05564 0.05619 0.05902 0.06170 0.06511 Eigenvalues --- 0.06905 0.08272 0.08367 0.09429 0.12652 Eigenvalues --- 0.15632 0.15663 0.15901 0.15972 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16028 0.16177 0.16854 0.17641 Eigenvalues --- 0.18639 0.19193 0.20495 0.22016 0.22257 Eigenvalues --- 0.22471 0.22913 0.23301 0.23427 0.23802 Eigenvalues --- 0.24077 0.24589 0.24658 0.24963 0.24990 Eigenvalues --- 0.25004 0.25123 0.25352 0.25697 0.25930 Eigenvalues --- 0.27152 0.28147 0.28960 0.29697 0.30138 Eigenvalues --- 0.31022 0.32818 0.34212 0.34518 0.34585 Eigenvalues --- 0.34605 0.34654 0.34815 0.35056 0.35301 Eigenvalues --- 0.35400 0.35504 0.35552 0.35565 0.35577 Eigenvalues --- 0.35608 0.35813 0.35893 0.36056 0.36458 Eigenvalues --- 0.38304 0.39383 0.40108 0.42010 0.42586 Eigenvalues --- 0.43095 0.43563 0.45426 0.45846 0.46623 Eigenvalues --- 0.46803 0.46958 0.47079 0.47156 0.47645 Eigenvalues --- 0.47813 0.48227 0.49341 0.50394 0.52235 Eigenvalues --- 0.52978 0.53433 0.54051 0.56061 0.59635 Eigenvalues --- 0.64154 0.67069 1.28158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.45405813D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80596 0.31503 -0.05080 -0.07469 0.00449 Iteration 1 RMS(Cart)= 0.00013186 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 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56126 0.00000 0.00000 -0.00001 -0.00001 2.56125 R4 2.53910 0.00000 0.00000 0.00001 0.00001 2.53911 R5 2.65186 0.00001 0.00000 0.00001 0.00001 2.65188 R6 1.83956 0.00000 0.00000 -0.00001 -0.00001 1.83956 R7 2.55518 0.00000 0.00000 0.00001 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 -0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 0.00000 2.49542 R13 2.46134 0.00000 0.00000 -0.00002 -0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 -0.00001 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93591 0.00000 0.00000 -0.00002 -0.00002 2.93589 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00001 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 -0.00001 -0.00001 2.90162 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06415 0.00000 0.00000 0.00001 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 -0.00001 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64478 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 -0.00001 -0.00001 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00000 0.00001 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 0.00000 0.00000 0.00000 1.56291 A2 1.86314 0.00001 0.00001 0.00001 0.00002 1.86316 A3 1.91281 0.00000 -0.00001 0.00001 0.00000 1.91281 A4 2.11054 0.00000 0.00000 -0.00002 -0.00001 2.11052 A5 2.25783 0.00000 0.00000 0.00000 0.00001 2.25784 A6 1.78762 0.00000 0.00001 -0.00002 -0.00001 1.78761 A7 1.78548 0.00000 0.00001 -0.00001 -0.00001 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00980 0.00000 -0.00001 0.00002 0.00001 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00000 2.12248 A11 2.15089 0.00000 0.00001 -0.00002 -0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14424 0.00000 -0.00001 0.00001 0.00000 2.14425 A14 2.20988 0.00000 0.00001 -0.00001 -0.00001 2.20987 A15 1.95466 0.00000 0.00000 -0.00001 0.00000 1.95466 A16 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A17 1.85841 0.00000 0.00001 -0.00002 -0.00001 1.85839 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91470 0.00000 0.00000 0.00001 0.00000 1.91470 A22 1.92933 0.00000 0.00001 -0.00001 0.00000 1.92934 A23 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91566 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90766 0.00000 -0.00001 0.00000 -0.00001 1.90765 A26 1.92728 0.00000 -0.00001 0.00000 0.00000 1.92728 A27 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91509 0.00000 0.00001 0.00000 0.00000 1.91510 A31 1.90283 0.00000 0.00000 0.00000 -0.00001 1.90282 A32 1.88969 0.00000 -0.00001 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00001 -0.00001 0.00000 1.92180 A34 1.92640 0.00000 0.00000 0.00001 0.00000 1.92640 A35 1.92846 0.00000 -0.00001 0.00001 0.00001 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 -0.00001 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14460 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0.00001 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.913914D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991777 7.925780 6.672807 2 9 0 -2.016720 10.808389 2.836484 3 9 0 2.401842 9.484380 -0.008822 4 8 0 1.073546 8.395099 4.459914 5 7 0 1.118835 11.162673 5.088427 6 7 0 2.141248 10.899579 5.933266 7 7 0 2.716567 12.529680 4.474686 8 7 0 -0.509339 7.358186 6.484858 9 7 0 3.786655 4.284977 11.984673 10 6 0 3.070527 11.743818 5.526003 11 6 0 1.482637 12.129665 4.227351 12 6 0 -0.105828 10.394529 5.141473 13 6 0 -0.065407 9.168520 4.188079 14 6 0 -1.363898 8.315507 4.368340 15 6 0 -1.368329 7.099399 3.430929 16 6 0 -1.496626 7.856728 5.796986 17 6 0 -2.208079 7.236768 8.038164 18 6 0 -0.889395 7.009004 7.764246 19 6 0 2.996909 4.748158 11.272975 20 6 0 0.111135 6.432768 8.681751 21 6 0 -0.107121 6.404186 10.064335 22 6 0 0.833409 5.849800 10.917525 23 6 0 2.017865 5.320672 10.392576 24 6 0 2.251743 5.352437 9.013740 25 6 0 1.301971 5.905626 8.169112 26 6 0 0.056826 9.654386 2.746438 27 6 0 1.182322 9.332473 1.990222 28 6 0 1.304653 9.809576 0.695298 29 6 0 0.340832 10.608873 0.103165 30 6 0 -0.787648 10.936521 0.846379 31 6 0 -0.908120 10.458295 2.139755 32 1 0 4.036091 11.799152 6.008204 33 1 0 0.825565 12.505688 3.456378 34 1 0 0.919359 7.960240 5.317079 35 1 0 -2.220476 8.950630 4.131639 36 1 0 -2.756282 7.023196 8.943522 37 1 0 -1.009986 6.833355 10.484821 38 1 0 0.659307 5.833011 11.987224 39 1 0 3.170921 4.943447 8.610175 40 1 0 1.477252 5.927096 7.100024 41 1 0 1.958716 8.715620 2.422230 42 1 0 0.471850 10.964928 -0.911381 43 1 0 -1.573588 11.558486 0.434942 44 1 0 -0.944806 11.045720 4.893682 45 1 0 -0.215870 10.058728 6.173044 46 1 0 -0.485763 6.482504 3.612086 47 1 0 -2.261965 6.493616 3.598024 48 1 0 -1.360922 7.421139 2.387128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727229 5.419636 0.000000 4 O 4.652312 4.243729 4.787536 0.000000 5 N 5.466706 3.876657 5.517673 2.838405 0.000000 6 N 5.978156 5.185275 6.113845 3.095670 1.352146 7 N 7.655901 5.296278 5.429065 4.449101 2.190464 8 N 2.553426 5.242780 7.427217 2.771482 4.367504 9 N 9.349786 12.646084 13.145167 8.993112 10.098425 10 C 7.255626 5.829976 6.015520 4.042079 2.082860 11 C 6.608576 3.990712 5.078152 3.764096 1.344944 12 C 4.094925 3.022542 5.800199 2.419332 1.446602 13 C 4.035087 2.885066 4.878633 1.403313 2.487910 14 C 2.848235 2.997870 5.891232 2.440462 3.845626 15 C 3.718637 3.811874 5.633313 2.949644 5.044153 16 C 1.734159 4.212763 7.180160 2.946759 4.274571 17 C 1.718464 6.312731 9.542385 4.991459 5.931445 18 C 2.540025 6.323688 8.796608 4.085708 5.333476 19 C 8.192874 11.534178 12.250095 7.963498 9.106141 20 C 3.986603 7.605326 9.491350 4.754039 6.024902 21 C 4.705204 8.676717 10.828249 6.063600 6.993271 22 C 6.079422 9.900206 11.621325 6.945283 7.892178 23 C 6.761640 10.172878 11.210396 6.748357 7.941740 24 C 6.292580 9.281470 9.924822 5.602078 7.102845 25 C 4.975562 7.967918 8.994208 4.473008 6.095957 26 C 5.262931 2.374747 3.622079 2.357016 2.981225 27 C 6.428724 3.623307 2.346589 2.643838 3.598963 28 C 7.598593 4.076006 1.343637 4.028211 4.600541 29 C 7.839992 3.615092 2.350487 4.941552 5.075906 30 C 6.918816 2.342553 3.607343 4.793798 4.656263 31 C 5.594982 1.355356 4.064571 3.683329 3.646828 32 H 8.052058 6.904922 6.650830 4.770896 3.124337 33 H 6.774443 3.368038 4.860099 4.238576 2.133842 34 H 4.139586 4.783918 5.734630 0.973452 3.216776 35 H 2.846535 2.273810 6.228492 3.356629 4.118200 36 H 2.454844 7.222919 10.621117 6.054126 6.856644 37 H 4.433095 8.678218 11.348349 6.563509 7.238504 38 H 6.778873 10.754142 12.659938 7.962179 8.729826 39 H 7.115234 9.728550 9.772341 5.791161 7.435895 40 H 4.914211 7.362924 8.002801 3.636510 5.620165 41 H 6.572567 4.511693 2.587927 2.244641 3.715113 42 H 8.874292 4.501553 2.594515 5.984720 6.037830 43 H 7.356546 2.554684 4.505872 5.763222 5.390800 44 H 4.133933 2.331822 6.137783 3.359716 2.076107 45 H 3.536226 3.864931 6.737786 2.713867 2.043655 46 H 4.210839 4.653888 5.519102 2.609268 5.163168 47 H 3.469584 4.388321 6.610983 3.934987 5.954091 48 H 4.613176 3.479289 4.914868 3.342405 5.238824 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457727 6.418069 0.000000 9 N 9.114815 11.203576 7.625493 0.000000 10 C 1.319910 1.359461 5.741830 9.892501 0.000000 11 C 2.203865 1.320519 5.641925 11.270478 2.087287 12 C 2.435439 3.601304 3.344680 9.965312 3.472417 13 C 3.303266 4.372518 2.957969 9.973678 4.272737 14 C 4.627361 5.866921 2.475153 10.039019 5.723428 15 C 5.746319 6.874864 3.182973 10.376000 6.757470 16 C 4.744643 6.429304 1.302478 8.885829 6.003481 17 C 6.063285 8.060114 2.305042 7.760466 7.381608 18 C 5.260595 7.368991 1.379567 6.862781 6.565758 19 C 8.190521 10.336702 6.483215 1.159634 9.053859 20 C 5.623872 7.852389 2.463275 5.388111 6.850110 21 C 6.506109 8.760084 3.726198 4.831174 7.694516 22 C 7.214814 9.469807 4.871010 3.508438 8.295339 23 C 7.143170 9.353042 5.080205 2.595392 8.127019 24 C 6.346047 8.504815 4.247570 3.510252 7.326968 25 C 5.535608 7.715436 2.868359 4.833081 6.648180 26 C 4.006394 4.281166 4.423671 11.317561 4.601533 27 C 4.350052 4.329966 5.192425 11.495600 4.677783 28 C 5.415191 4.865824 6.543614 12.811382 5.495026 29 C 6.108689 5.333275 7.212196 13.893726 6.176286 30 C 5.869941 5.289829 6.683890 13.756049 6.118506 31 C 4.887136 4.783398 5.352534 12.532884 5.380416 32 H 2.098875 2.150928 6.372622 9.604333 1.080691 33 H 3.231962 2.147886 6.119677 12.209831 3.147006 34 H 3.242285 4.981903 1.940968 8.135463 4.357365 35 H 5.105770 6.107509 3.316853 10.932707 6.143359 36 H 6.933527 8.957898 3.347536 7.717284 8.241081 37 H 6.868850 9.080585 4.065193 5.634852 8.084127 38 H 8.032227 10.272094 5.828201 3.489516 9.082896 39 H 6.610717 8.652146 4.887970 3.492843 7.467747 40 H 5.150515 7.212657 2.524479 5.647096 6.233003 41 H 4.138884 4.397040 4.943568 10.696368 4.476551 42 H 7.045591 6.041269 8.287080 14.896909 6.985679 43 H 6.668262 5.972284 7.441547 14.663984 6.893551 44 H 3.259727 3.972827 4.039726 10.880098 4.124327 45 H 2.514066 4.193949 2.734279 9.117645 3.749479 46 H 5.639115 6.896908 3.003364 9.653129 6.632624 47 H 6.652379 7.873271 3.486114 10.573541 7.727690 48 H 6.077814 6.861560 4.185755 11.333399 6.940881 11 12 13 14 15 11 C 0.000000 12 C 2.523794 0.000000 13 C 3.341610 1.553606 0.000000 14 C 4.761348 2.550060 1.564035 0.000000 15 C 5.836597 3.921447 2.559716 1.535473 0.000000 16 C 5.440381 2.967229 2.521461 1.506360 2.487615 17 C 7.216932 4.773022 4.811015 3.917132 4.685153 18 C 6.660129 4.353699 4.258103 3.669371 4.360640 19 C 10.316030 8.894032 8.894556 8.911599 9.278002 20 C 7.360525 5.317537 5.263896 4.932134 5.495848 21 C 8.329395 6.336988 6.494126 6.138159 6.787934 22 C 9.198729 7.409420 7.556932 7.334827 7.903054 23 C 9.201024 7.604484 7.592216 7.529726 7.943217 24 C 8.332578 6.780508 6.574092 6.590325 6.879286 25 C 7.369448 5.594528 5.325863 5.230702 5.568300 26 C 3.217615 2.512063 1.526216 2.538035 3.004589 27 C 3.594332 3.566185 2.532643 3.629449 3.683487 28 C 4.229644 4.701074 3.806249 4.779607 4.687598 29 C 4.541524 5.062608 4.350422 5.133942 5.129489 30 C 4.243673 4.382518 3.848950 4.427865 4.662682 31 C 3.587095 3.107739 2.563067 3.125039 3.627824 32 H 3.130624 4.458664 5.201477 6.632105 7.611687 33 H 1.080526 2.857277 3.530709 4.814877 5.834534 34 H 4.346135 2.647189 1.924668 2.497916 3.087415 35 H 4.881440 2.752515 2.166791 1.092307 2.155041 36 H 8.141666 5.731176 5.870048 4.953896 5.685147 37 H 8.568546 6.484661 6.781901 6.303440 7.067996 38 H 10.027031 8.261791 8.513372 8.264595 8.883987 39 H 8.584938 7.244534 6.919537 7.066013 7.216475 40 H 6.835506 5.128355 4.622343 4.608551 4.788934 41 H 3.891120 3.804649 2.724043 3.871330 3.833911 42 H 5.365154 6.107054 5.433252 6.185861 6.097889 43 H 4.903990 5.065623 4.698146 5.102205 5.376014 44 H 2.740696 1.090566 2.189772 2.811705 4.229949 45 H 3.310502 1.090418 2.180642 2.759302 4.195830 46 H 6.011953 4.217501 2.779056 2.168627 1.091925 47 H 6.795818 4.716808 3.511146 2.172372 1.092464 48 H 5.800212 4.242961 2.824026 2.173730 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431748 0.000000 18 C 2.226540 1.365956 0.000000 19 C 7.735730 6.614308 5.703153 0.000000 20 C 3.596448 2.537592 1.474762 4.228479 0.000000 21 C 4.717084 3.035224 2.503631 3.719979 1.399997 22 C 5.973002 4.411921 3.775576 2.453709 2.420788 23 C 6.316857 5.203199 4.267404 1.435758 2.792722 24 C 5.537983 4.938873 3.764598 2.454499 2.420647 25 C 4.155229 3.756266 2.486653 3.721090 1.399560 26 C 3.866604 6.243160 5.750807 10.267278 6.753497 27 C 4.883240 7.243231 6.559716 10.510860 7.371044 28 C 6.139055 8.536762 7.913727 11.847739 8.752757 29 C 6.585602 8.990676 8.553636 12.890593 9.543834 30 C 5.873353 8.211429 7.955667 12.701677 9.082107 31 C 4.526568 6.845390 6.597944 11.457339 7.748643 32 H 6.796931 7.995358 7.091517 8.860825 7.165976 33 H 5.699460 7.612968 7.191130 11.224669 8.043339 34 H 2.465362 4.208157 3.188270 7.078586 3.782514 35 H 2.119896 4.265961 4.328687 9.791862 5.699085 36 H 3.490301 1.079728 2.208203 6.610700 2.939254 37 H 4.822853 2.753960 2.728904 4.585242 2.160658 38 H 6.860214 5.078140 4.649191 2.674218 3.403873 39 H 6.179583 5.875386 4.633388 2.675617 3.403746 40 H 3.776949 4.022065 2.685653 4.594863 2.150311 41 H 4.905717 7.147580 6.289786 9.754706 6.914230 42 H 7.651013 10.058607 9.631658 13.909806 10.615969 43 H 6.516167 8.768626 8.653589 13.591650 9.855006 44 H 3.360079 5.098210 4.953613 9.792435 6.061667 45 H 2.574988 3.925689 3.505193 8.033268 4.421327 46 H 2.772025 4.808893 4.204826 8.592217 5.104926 47 H 2.698009 4.502224 4.416671 9.466110 5.610667 48 H 3.440244 5.717156 5.413464 10.251526 6.539580 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407761 1.399458 0.000000 24 C 2.788220 2.425580 1.398891 0.000000 25 C 2.413706 2.788628 2.408001 1.386176 0.000000 26 C 8.008889 9.046802 9.005009 7.912238 6.708873 27 C 8.684977 9.588925 9.348381 8.143350 7.066560 28 C 10.068200 10.972503 10.709627 9.484700 8.432005 29 C 10.821506 11.825473 11.689718 10.520459 9.386364 30 C 10.294460 11.398708 11.425346 10.350154 9.126819 31 C 8.937358 10.065803 10.152123 9.127222 7.871749 32 H 7.919852 8.351849 8.078778 7.333299 6.846793 33 H 9.042308 9.998481 10.057678 9.169910 8.123893 34 H 5.100138 5.985511 5.825350 4.716056 3.535805 35 H 6.793198 8.061614 8.386862 7.535426 6.162862 36 H 2.942355 4.261389 5.271701 5.279838 4.279964 37 H 1.084509 2.133711 3.385942 3.872477 3.401226 38 H 2.147360 1.083905 2.156635 3.407112 3.872503 39 H 3.872197 3.407243 2.156106 1.083986 2.147859 40 H 3.394848 3.872185 3.391299 2.142983 1.083574 41 H 8.246950 9.035999 8.663462 7.405732 6.430709 42 H 11.899661 12.892567 12.728992 11.540196 10.427895 43 H 11.020097 12.176505 12.286713 11.258062 10.002051 44 H 6.998658 8.151461 8.472982 7.720510 6.495923 45 H 5.339443 6.428543 6.726306 6.025599 4.851431 46 H 6.463825 7.450502 7.320728 6.160265 4.929023 47 H 6.816490 7.973138 8.115335 7.141837 5.825994 48 H 7.845108 8.947171 8.939539 7.825782 6.543631 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405895 1.385431 0.000000 29 C 2.824641 2.428639 1.385082 0.000000 30 C 2.442791 2.786059 2.381292 1.390391 0.000000 31 C 1.394795 2.379029 2.720966 2.393795 1.384209 32 H 5.574378 5.511142 6.296517 7.066909 7.117375 33 H 3.037252 3.513714 3.888715 3.882900 3.446279 34 H 3.197232 3.608345 4.992930 5.876637 5.635537 35 H 2.756838 4.038626 4.997275 5.053580 4.097522 36 H 7.296615 8.318278 9.606680 10.030011 9.206159 37 H 8.305352 9.121952 10.490481 11.129152 10.477832 38 H 10.017886 10.604708 11.989042 12.811759 12.339284 39 H 8.140882 8.187909 9.476678 10.605455 10.576565 40 H 5.904577 6.147655 7.491592 8.495089 8.326596 41 H 2.145595 1.081631 2.146353 3.402943 3.867586 42 H 3.907609 3.404260 2.147049 1.083164 2.162606 43 H 3.409817 3.868988 3.377979 2.162601 1.083431 44 H 2.747678 3.986223 4.920828 4.979233 4.051825 45 H 3.461140 4.469719 5.690322 6.120132 5.428703 46 H 3.332355 3.679032 4.773117 5.479299 5.251527 47 H 4.011541 4.744180 5.669407 5.993658 5.429970 48 H 2.669551 3.206060 3.958814 4.274822 3.880781 31 32 33 34 35 31 C 0.000000 32 H 6.419347 0.000000 33 H 2.988474 4.161549 0.000000 34 H 4.435690 4.992886 4.912444 0.000000 35 H 2.821866 7.126023 4.729987 3.499243 0.000000 36 H 7.842631 8.806939 8.543776 5.247807 5.211172 37 H 9.098938 8.376283 9.216486 5.630079 6.805223 38 H 10.991939 9.096493 10.831787 7.005966 8.928769 39 H 9.429658 7.383729 9.447212 5.001505 8.073535 40 H 7.129238 6.497751 7.548426 2.761126 5.623723 41 H 3.366816 5.165546 4.088778 3.167177 4.521388 42 H 3.386802 7.828180 4.645038 6.929801 6.061194 43 H 2.135335 7.911237 3.972682 6.557242 4.570004 44 H 2.816119 5.159376 2.707687 3.629678 2.568549 45 H 4.111725 4.597327 3.801641 2.534773 3.068169 46 H 4.260641 7.379383 6.166245 2.658021 3.061178 47 H 4.436004 8.580395 6.760024 3.902174 2.514634 48 H 3.080672 7.836258 5.637079 3.751657 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336919 0.000000 38 H 4.727252 2.458545 0.000000 39 H 6.290327 4.956414 4.301627 0.000000 40 H 4.745812 4.297034 4.956068 2.473183 0.000000 41 H 8.223306 8.795537 10.074076 7.347747 5.467123 42 H 11.094017 12.212254 13.883290 11.584613 9.516996 43 H 9.714090 11.119557 13.085186 11.537050 9.243565 44 H 5.988602 7.000649 8.947841 8.245560 6.077387 45 H 4.831532 5.442891 7.240671 6.601217 4.560301 46 H 5.819950 6.901622 8.477970 6.381295 4.040745 47 H 5.394363 7.007912 8.907800 7.552544 5.154289 48 H 6.715035 8.126578 9.938074 8.087204 5.700771 41 42 43 44 45 41 H 0.000000 42 H 4.287554 0.000000 43 H 4.950593 2.519666 0.000000 44 H 4.468543 5.975969 4.531959 0.000000 45 H 4.538873 7.175183 6.084282 1.772644 0.000000 46 H 3.518244 6.439791 6.086312 4.761949 4.406896 47 H 4.912631 6.913836 6.010978 4.912768 4.850491 48 H 3.563272 5.176646 4.579726 4.426460 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322669 0.0729776 0.0655152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512458924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5087927536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000226 0.000028 0.000005 Rot= 1.000000 0.000000 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2263 857. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000002071 -0.000000090 -0.000000284 2 9 0.000000246 0.000001390 0.000000590 3 9 -0.000000738 -0.000000077 -0.000000467 4 8 0.000002627 0.000000996 0.000001813 5 7 -0.000001923 0.000001677 0.000003097 6 7 0.000002660 -0.000002948 -0.000002921 7 7 0.000002447 -0.000001700 0.000000925 8 7 0.000000384 0.000000191 -0.000001781 9 7 0.000000642 -0.000002476 -0.000001444 10 6 0.000002261 0.000002836 0.000001398 11 6 0.000001238 -0.000003282 -0.000001873 12 6 0.000001458 0.000002495 -0.000000009 13 6 -0.000002119 -0.000001150 0.000001781 14 6 0.000000857 0.000003112 -0.000000244 15 6 -0.000004414 -0.000000628 -0.000001380 16 6 -0.000002747 0.000004145 0.000002850 17 6 0.000001603 0.000003260 0.000000272 18 6 -0.000000130 -0.000002336 0.000000218 19 6 -0.000002541 -0.000002600 -0.000002465 20 6 -0.000000988 0.000000291 -0.000001630 21 6 -0.000000231 -0.000001415 0.000001954 22 6 -0.000002198 -0.000000008 0.000000023 23 6 0.000002326 -0.000002276 -0.000000511 24 6 -0.000001077 -0.000001115 -0.000002825 25 6 0.000003000 -0.000001858 -0.000001586 26 6 0.000000425 0.000000555 -0.000002195 27 6 -0.000000662 -0.000000398 0.000000449 28 6 -0.000000846 0.000001573 -0.000000290 29 6 -0.000000805 0.000000776 0.000000022 30 6 -0.000000402 0.000001457 0.000001582 31 6 -0.000000261 0.000002578 -0.000001504 32 1 0.000001739 -0.000001908 -0.000000017 33 1 0.000001914 0.000000850 0.000001234 34 1 -0.000000250 -0.000002054 0.000000954 35 1 -0.000000302 0.000000645 0.000001857 36 1 -0.000000074 0.000000831 0.000000039 37 1 0.000001073 -0.000000854 0.000000486 38 1 0.000000114 -0.000001304 -0.000000239 39 1 -0.000000136 -0.000001999 -0.000001817 40 1 -0.000000204 -0.000001364 0.000000032 41 1 -0.000000834 0.000000118 0.000000005 42 1 -0.000000406 0.000001205 0.000000571 43 1 -0.000000159 0.000001933 0.000001322 44 1 0.000000852 -0.000000884 0.000002335 45 1 -0.000000117 -0.000000910 -0.000000187 46 1 -0.000000015 0.000000332 -0.000000062 47 1 -0.000000083 0.000001928 -0.000000096 48 1 -0.000001137 0.000000462 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004414 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 0.000004310 RMS 0.000000917 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= -2.21D-09 DEPred=-2.91D-09 R= 7.57D-01 Trust test= 7.57D-01 RLast= 6.19D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00291 0.00321 0.00604 0.00855 Eigenvalues --- 0.00925 0.01104 0.01339 0.01521 0.01631 Eigenvalues --- 0.01797 0.01868 0.02014 0.02104 0.02107 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02202 Eigenvalues --- 0.02214 0.02218 0.02221 0.02230 0.02243 Eigenvalues --- 0.02253 0.02268 0.02276 0.02284 0.02395 Eigenvalues --- 0.02452 0.02460 0.02543 0.02831 0.03133 Eigenvalues --- 0.04389 0.04702 0.04911 0.05131 0.05523 Eigenvalues --- 0.05588 0.05638 0.05901 0.06326 0.06515 Eigenvalues --- 0.06921 0.08279 0.08375 0.09547 0.12683 Eigenvalues --- 0.15549 0.15735 0.15889 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16014 0.16034 0.16224 0.16847 0.17679 Eigenvalues --- 0.18805 0.19324 0.20511 0.22024 0.22242 Eigenvalues --- 0.22525 0.22941 0.23230 0.23437 0.23884 Eigenvalues --- 0.24046 0.24465 0.24689 0.24990 0.25004 Eigenvalues --- 0.25014 0.25184 0.25386 0.25905 0.26197 Eigenvalues --- 0.27465 0.28097 0.29140 0.29750 0.30715 Eigenvalues --- 0.31061 0.32885 0.34499 0.34523 0.34590 Eigenvalues --- 0.34650 0.34703 0.34827 0.35059 0.35339 Eigenvalues --- 0.35435 0.35504 0.35558 0.35578 0.35603 Eigenvalues --- 0.35615 0.35819 0.35933 0.36066 0.36484 Eigenvalues --- 0.39157 0.39451 0.40221 0.42043 0.42578 Eigenvalues --- 0.43078 0.43581 0.45033 0.45853 0.46603 Eigenvalues --- 0.46806 0.47012 0.47106 0.47600 0.47808 Eigenvalues --- 0.47830 0.48239 0.49967 0.50807 0.52221 Eigenvalues --- 0.52952 0.53457 0.54067 0.56086 0.59749 Eigenvalues --- 0.63980 0.67221 1.28270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.41772752D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.81322 0.18505 0.02978 -0.00384 -0.02422 Iteration 1 RMS(Cart)= 0.00005669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 0.00000 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 -0.00001 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90162 0.00000 0.00000 0.00001 0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64478 0.00000 0.00000 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-3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.785568D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925896 6.672846 2 9 0 -2.016733 10.808364 2.836445 3 9 0 2.401847 9.484351 -0.008828 4 8 0 1.073557 8.395143 4.459950 5 7 0 1.118809 11.162706 5.088437 6 7 0 2.141199 10.899621 5.933310 7 7 0 2.716579 12.529680 4.474713 8 7 0 -0.509344 7.358200 6.484857 9 7 0 3.786652 4.284882 11.984614 10 6 0 3.070490 11.743861 5.526077 11 6 0 1.482657 12.129659 4.227339 12 6 0 -0.105857 10.394560 5.141452 13 6 0 -0.065409 9.168539 4.188078 14 6 0 -1.363894 8.315514 4.368345 15 6 0 -1.368306 7.099376 3.430969 16 6 0 -1.496624 7.856779 5.797002 17 6 0 -2.208052 7.236885 8.038200 18 6 0 -0.889385 7.009047 7.764257 19 6 0 2.996901 4.748078 11.272930 20 6 0 0.111142 6.432778 8.681747 21 6 0 -0.107127 6.404136 10.064329 22 6 0 0.833399 5.849723 10.917505 23 6 0 2.017863 5.320623 10.392546 24 6 0 2.251755 5.352446 9.013713 25 6 0 1.301989 5.905664 8.169098 26 6 0 0.056826 9.654383 2.746426 27 6 0 1.182327 9.332468 1.990219 28 6 0 1.304654 9.809551 0.695287 29 6 0 0.340825 10.608826 0.103135 30 6 0 -0.787657 10.936477 0.846343 31 6 0 -0.908126 10.458273 2.139727 32 1 0 4.036037 11.799204 6.008313 33 1 0 0.825621 12.505669 3.456329 34 1 0 0.919361 7.960270 5.317108 35 1 0 -2.220480 8.950619 4.131625 36 1 0 -2.756248 7.023353 8.943572 37 1 0 -1.009999 6.833276 10.484829 38 1 0 0.659283 5.832888 11.987202 39 1 0 3.170940 4.943477 8.610139 40 1 0 1.477283 5.927173 7.100015 41 1 0 1.958727 8.715633 2.422240 42 1 0 0.471841 10.964864 -0.911417 43 1 0 -1.573605 11.558426 0.434895 44 1 0 -0.944833 11.045743 4.893636 45 1 0 -0.215928 10.058767 6.173023 46 1 0 -0.485728 6.482501 3.612144 47 1 0 -2.261928 6.493580 3.598083 48 1 0 -1.360904 7.421077 2.387155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896659 0.000000 3 F 8.727229 5.419634 0.000000 4 O 4.652300 4.243736 4.787557 0.000000 5 N 5.466631 3.876680 5.517714 2.838388 0.000000 6 N 5.978060 5.185296 6.113913 3.095652 1.352149 7 N 7.655830 5.296329 5.429109 4.449060 2.190467 8 N 2.553429 5.242782 7.427213 2.771476 4.367509 9 N 9.349797 12.646110 13.145144 8.993091 10.098470 10 C 7.255535 5.830018 6.015616 4.042064 2.082866 11 C 6.608519 3.990756 5.078156 3.764051 1.344943 12 C 4.094862 3.022539 5.800210 2.419325 1.446605 13 C 4.035066 2.885065 4.878637 1.403318 2.487914 14 C 2.848240 2.997868 5.891233 2.440472 3.845627 15 C 3.718669 3.811891 5.633326 2.949663 5.044164 16 C 1.734159 4.212750 7.180162 2.946757 4.274542 17 C 1.718465 6.312711 9.542375 4.991432 5.931372 18 C 2.540032 6.323690 8.796601 4.085689 5.333455 19 C 8.192884 11.534205 12.250079 7.963481 9.106187 20 C 3.986612 7.605338 9.491339 4.754018 6.024906 21 C 4.705211 8.676758 10.828258 6.063596 6.993312 22 C 6.079429 9.900248 11.621330 6.945276 7.892230 23 C 6.761651 10.172901 11.210381 6.748339 7.941776 24 C 6.292594 9.281469 9.924788 5.602045 7.102850 25 C 4.975578 7.967909 8.994174 4.472971 6.095943 26 C 5.262918 2.374747 3.622079 2.357030 2.981252 27 C 6.428720 3.623307 2.346589 2.643858 3.598994 28 C 7.598587 4.076002 1.343639 4.028231 4.600579 29 C 7.839983 3.615090 2.350487 4.941571 5.075951 30 C 6.918801 2.342551 3.607343 4.793815 4.656303 31 C 5.594964 1.355355 4.064570 3.683342 3.646859 32 H 8.051958 6.904964 6.650948 4.770885 3.124343 33 H 6.774414 3.368097 4.860058 4.238532 2.133843 34 H 4.139573 4.783929 5.734647 0.973453 3.216779 35 H 2.846530 2.273812 6.228493 3.356640 4.118212 36 H 2.454841 7.222893 10.621107 6.054096 6.856557 37 H 4.433103 8.678284 11.348379 6.563520 7.238565 38 H 6.778876 10.754198 12.659954 7.962179 8.729896 39 H 7.115249 9.728535 9.772289 5.791121 7.435888 40 H 4.914234 7.362893 8.002748 3.636456 5.620120 41 H 6.572568 4.511693 2.587928 2.244661 3.715136 42 H 8.874283 4.501551 2.594515 5.984740 6.037877 43 H 7.356525 2.554681 4.505873 5.763237 5.390839 44 H 4.133877 2.331813 6.137781 3.359712 2.076113 45 H 3.536127 3.864913 6.737802 2.713860 2.043657 46 H 4.210876 4.653899 5.519115 2.609280 5.163167 47 H 3.469632 4.388345 6.610999 3.934999 5.954097 48 H 4.613206 3.479322 4.914888 3.342437 5.238863 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457717 6.418058 0.000000 9 N 9.114854 11.203587 7.625496 0.000000 10 C 1.319910 1.359460 5.741819 9.892520 0.000000 11 C 2.203862 1.320521 5.641921 11.270503 2.087289 12 C 2.435443 3.601309 3.344700 9.965372 3.472424 13 C 3.303271 4.372515 2.957973 9.973688 4.272749 14 C 4.627354 5.866922 2.475143 10.039008 5.723431 15 C 5.746321 6.874874 3.182930 10.375924 6.757487 16 C 4.744599 6.429272 1.302477 8.885831 6.003444 17 C 6.063182 8.060032 2.305038 7.760476 7.381504 18 C 5.260548 7.368953 1.379566 6.862784 6.565708 19 C 8.190559 10.336715 6.483220 1.159634 9.053879 20 C 5.623853 7.852366 2.463277 5.388113 6.850080 21 C 6.506126 8.760104 3.726210 4.831174 7.694521 22 C 7.214846 9.469835 4.871019 3.508440 8.295356 23 C 7.143193 9.353045 5.080209 2.595391 8.127024 24 C 6.346042 8.504780 4.247568 3.510250 7.326944 25 C 5.535578 7.715384 2.868354 4.833078 6.648135 26 C 4.006427 4.281191 4.423672 11.317564 4.601581 27 C 4.350101 4.329989 5.192424 11.495589 4.677848 28 C 5.415251 4.865870 6.543610 12.811369 5.495112 29 C 6.108752 5.333346 7.212194 13.893723 6.176380 30 C 5.869991 5.289900 6.683889 13.756057 6.118585 31 C 4.887172 4.783448 5.352535 12.532896 5.380473 32 H 2.098877 2.150928 6.372605 9.604342 1.080692 33 H 3.231961 2.147884 6.119685 12.209860 3.147006 34 H 3.242280 4.981880 1.940960 8.135445 4.357360 35 H 5.105774 6.107532 3.316849 10.932711 6.143376 36 H 6.933405 8.957800 3.347533 7.717299 8.240955 37 H 6.868881 9.080633 4.065215 5.634849 8.084148 38 H 8.032276 10.272146 5.828213 3.489522 9.082932 39 H 6.610706 8.652091 4.887965 3.492840 7.467714 40 H 5.150458 7.212570 2.524469 5.647089 6.232932 41 H 4.138927 4.397037 4.943568 10.696348 4.476604 42 H 7.045659 6.041349 8.287076 14.896904 6.985782 43 H 6.668311 5.972365 7.441545 14.663997 6.893631 44 H 3.259734 3.972846 4.039753 10.880173 4.124339 45 H 2.514069 4.193956 2.734299 9.117729 3.749483 46 H 5.639105 6.896896 3.003313 9.653031 6.632626 47 H 6.652369 7.873279 3.486056 10.573437 7.727696 48 H 6.077845 6.861602 4.185722 11.333325 6.940932 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341598 1.553604 0.000000 14 C 4.761348 2.550056 1.564037 0.000000 15 C 5.836604 3.921450 2.559725 1.535476 0.000000 16 C 5.440355 2.967206 2.521454 1.506359 2.487617 17 C 7.216871 4.772974 4.810993 3.917127 4.685153 18 C 6.660108 4.353702 4.258098 3.669365 4.360609 19 C 10.316057 8.894093 8.894569 8.911591 9.277930 20 C 7.360520 5.317565 5.263898 4.932126 5.495798 21 C 8.329435 6.337050 6.494151 6.138165 6.787886 22 C 9.198775 7.409489 7.556956 7.334830 7.902997 23 C 9.201043 7.604538 7.592226 7.529718 7.943151 24 C 8.332557 6.780535 6.574083 6.590307 6.879218 25 C 7.369411 5.594538 5.325848 5.230683 5.568239 26 C 3.217622 2.512067 1.526219 2.538037 3.004606 27 C 3.594326 3.566193 2.532648 3.629452 3.683503 28 C 4.229654 4.701081 3.806252 4.779608 4.687614 29 C 4.541560 5.062616 4.350427 5.133942 5.129508 30 C 4.243718 4.382521 3.848953 4.427865 4.662702 31 C 3.587130 3.107741 2.563070 3.125040 3.627845 32 H 3.130626 4.458672 5.201491 6.632107 7.611702 33 H 1.080526 2.857284 3.530697 4.814888 5.834549 34 H 4.346114 2.647205 1.924681 2.497920 3.087407 35 H 4.881463 2.752517 2.166797 1.092306 2.155046 36 H 8.141592 5.731119 5.870022 4.953891 5.685152 37 H 8.568616 6.484743 6.781945 6.303463 7.067965 38 H 10.027100 8.261875 8.513406 8.264604 8.883931 39 H 8.584896 7.244549 6.919518 7.065987 7.216402 40 H 6.835432 5.128337 4.622308 4.608523 4.788876 41 H 3.891092 3.804657 2.724047 3.871335 3.833924 42 H 5.365195 6.107062 5.433256 6.185860 6.097906 43 H 4.904047 5.065625 4.698148 5.102203 5.376033 44 H 2.740718 1.090566 2.189770 2.811706 4.229957 45 H 3.310509 1.090418 2.180635 2.759279 4.195812 46 H 6.011938 4.217498 2.779059 2.168629 1.091926 47 H 6.795827 4.716808 3.511153 2.172375 1.092464 48 H 5.800246 4.242982 2.824049 2.173738 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226540 1.365957 0.000000 19 C 7.735734 6.614317 5.703156 0.000000 20 C 3.596449 2.537598 1.474764 4.228481 0.000000 21 C 4.717092 3.035220 2.503633 3.719978 1.399999 22 C 5.973009 4.411921 3.775578 2.453710 2.420790 23 C 6.316861 5.203207 4.267408 1.435758 2.792724 24 C 5.537984 4.938889 3.764602 2.454499 2.420649 25 C 4.155229 3.756285 2.486659 3.721090 1.399562 26 C 3.866600 6.243143 5.750804 10.267285 6.753497 27 C 4.883240 7.243219 6.559710 10.510854 7.371038 28 C 6.139053 8.536749 7.913720 11.847732 8.752749 29 C 6.585598 8.990663 8.553632 12.890595 9.543831 30 C 5.873347 8.211414 7.955664 12.701689 9.082109 31 C 4.526561 6.845373 6.597943 11.457354 7.748648 32 H 6.796889 7.995239 7.091454 8.860834 7.165931 33 H 5.699452 7.612936 7.191129 11.224702 8.043350 34 H 2.465358 4.208128 3.188248 7.078571 3.782492 35 H 2.119890 4.265954 4.328687 9.791867 5.699088 36 H 3.490294 1.079728 2.208204 6.610712 2.939262 37 H 4.822871 2.753947 2.728910 4.585237 2.160662 38 H 6.860222 5.078134 4.649192 2.674220 3.403874 39 H 6.179581 5.875406 4.633393 2.675617 3.403749 40 H 3.776949 4.022093 2.685663 4.594859 2.150315 41 H 4.905721 7.147570 6.289780 9.754692 6.914219 42 H 7.651009 10.058593 9.631654 13.909805 10.615965 43 H 6.516157 8.768608 8.653586 13.591666 9.855009 44 H 3.360065 5.098176 4.953630 9.792510 6.061709 45 H 2.574942 3.925616 3.505190 8.033352 4.421365 46 H 2.772031 4.808895 4.204787 8.592123 5.104860 47 H 2.698008 4.502227 4.416627 9.466010 5.610597 48 H 3.440248 5.717158 5.413439 10.251458 6.539537 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399459 0.000000 24 C 2.788221 2.425582 1.398892 0.000000 25 C 2.413708 2.788629 2.408001 1.386175 0.000000 26 C 8.008913 9.046825 9.005014 7.912222 6.708852 27 C 8.684992 9.588937 9.348375 8.143324 7.066531 28 C 10.068214 10.972514 10.709620 9.484672 8.431974 29 C 10.821528 11.825494 11.689719 10.520437 9.386338 30 C 10.294490 11.398737 11.425356 10.350139 9.126799 31 C 8.937391 10.065835 10.152136 9.127212 7.871733 32 H 7.919838 8.351849 8.078770 7.333265 6.846738 33 H 9.042367 9.998541 10.057705 9.169895 8.123865 34 H 5.100132 5.985503 5.825334 4.716027 3.535769 35 H 6.793219 8.061632 8.386868 7.535418 6.162851 36 H 2.942341 4.261383 5.271713 5.279863 4.279992 37 H 1.084508 2.133706 3.385939 3.872477 3.401229 38 H 2.147359 1.083905 2.156637 3.407115 3.872504 39 H 3.872198 3.407245 2.156107 1.083987 2.147859 40 H 3.394851 3.872186 3.391296 2.142979 1.083573 41 H 8.246957 9.036003 8.663450 7.405701 6.430677 42 H 11.899683 12.892587 12.728991 11.540171 10.427867 43 H 11.020130 12.176538 12.286726 11.258050 10.002033 44 H 6.998738 8.151548 8.473050 7.720547 6.495943 45 H 5.339516 6.428627 6.726381 6.025648 4.851459 46 H 6.463759 7.450423 7.320640 6.160177 4.928945 47 H 6.816415 7.973051 8.115243 7.141749 5.825919 48 H 7.845070 8.947122 8.939477 7.825714 6.543572 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385431 0.000000 29 C 2.824643 2.428642 1.385082 0.000000 30 C 2.442792 2.786061 2.381291 1.390391 0.000000 31 C 1.394796 2.379030 2.720964 2.393795 1.384209 32 H 5.574431 5.511218 6.296619 7.067016 7.117462 33 H 3.037243 3.513676 3.888686 3.882905 3.446311 34 H 3.197247 3.608361 4.992947 5.876654 5.635553 35 H 2.756843 4.038630 4.997275 5.053580 4.097523 36 H 7.296596 8.318263 9.606666 10.029995 9.206139 37 H 8.305398 9.121988 10.490517 11.129199 10.477887 38 H 10.017920 10.604731 11.989066 12.811794 12.339328 39 H 8.140852 8.187867 9.476633 10.605416 10.576534 40 H 5.904534 6.147605 7.491541 8.495042 8.326553 41 H 2.145595 1.081631 2.146354 3.402945 3.867587 42 H 3.907610 3.404262 2.147050 1.083164 2.162605 43 H 3.409818 3.868990 3.377979 2.162602 1.083431 44 H 2.747674 3.986220 4.920822 4.979228 4.051818 45 H 3.461140 4.469730 5.690331 6.120138 5.428699 46 H 3.332366 3.679044 4.773132 5.479315 5.251545 47 H 4.011560 4.744198 5.669427 5.993683 5.429998 48 H 2.669585 3.206088 3.958842 4.274854 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419408 0.000000 33 H 2.988504 4.161548 0.000000 34 H 4.435705 4.992880 4.912427 0.000000 35 H 2.821870 7.126037 4.730025 3.499252 0.000000 36 H 7.842610 8.806794 8.543735 5.247776 5.211164 37 H 9.098995 8.376282 9.216580 5.630087 6.805263 38 H 10.991984 9.096510 10.831873 7.005965 8.928795 39 H 9.429633 7.383690 9.447170 5.001470 8.073517 40 H 7.129200 6.497675 7.548358 2.761072 5.623701 41 H 3.366817 5.165612 4.088721 3.167194 4.521392 42 H 3.386802 7.828300 4.645046 6.929818 6.061192 43 H 2.135334 7.911324 3.972735 6.557256 4.570002 44 H 2.816111 5.159387 2.707719 3.629696 2.568556 45 H 4.111718 4.597331 3.801655 2.534790 3.068148 46 H 4.260656 7.379384 6.166236 2.658002 3.061181 47 H 4.436031 8.580397 6.760049 3.902157 2.514642 48 H 3.080712 7.836309 5.637118 3.751661 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.336876 0.000000 38 H 4.727235 2.458537 0.000000 39 H 6.290359 4.956415 4.301631 0.000000 40 H 4.745851 4.297041 4.956069 2.473178 0.000000 41 H 8.223294 8.795564 10.074089 7.347701 5.467072 42 H 11.094002 12.212301 13.883324 11.584570 9.516947 43 H 9.714067 11.119616 13.085235 11.537022 9.243524 44 H 5.988558 7.000754 8.947945 8.245582 6.077377 45 H 4.831449 5.442977 7.240768 6.601257 4.560301 46 H 5.819957 6.901572 8.477892 6.381204 4.040673 47 H 5.394373 7.007852 8.907711 7.552455 5.154226 48 H 6.715040 8.126559 9.938028 8.087127 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519667 0.000000 44 H 4.468542 5.975964 4.531950 0.000000 45 H 4.538889 7.175189 6.084273 1.772641 0.000000 46 H 3.518254 6.439807 6.086329 4.761951 4.406878 47 H 4.912643 6.913860 6.011007 4.912777 4.850463 48 H 3.563293 5.176674 4.579762 4.426484 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322664 0.0729774 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503760265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5079229310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000127 0.000021 -0.000008 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1382 723. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3142 1520. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000077 0.000000833 0.000000842 2 9 -0.000000387 0.000001788 0.000001042 3 9 -0.000001510 0.000000323 0.000000212 4 8 0.000000299 0.000001730 -0.000001581 5 7 0.000001497 -0.000001809 0.000001069 6 7 -0.000000532 0.000000029 0.000001992 7 7 0.000000641 -0.000000254 0.000001440 8 7 0.000001034 -0.000000027 -0.000000457 9 7 0.000000608 -0.000003152 -0.000001038 10 6 0.000002085 -0.000001651 -0.000002687 11 6 0.000001518 0.000000002 -0.000001313 12 6 0.000002001 0.000002839 0.000000570 13 6 -0.000000376 -0.000002345 0.000002099 14 6 0.000000773 0.000002727 -0.000000383 15 6 -0.000002826 0.000000189 -0.000000698 16 6 -0.000002646 0.000000896 0.000000626 17 6 0.000001009 0.000000771 0.000000934 18 6 -0.000000720 -0.000000357 0.000000531 19 6 -0.000002042 -0.000001487 -0.000002816 20 6 -0.000000671 0.000000018 -0.000001377 21 6 0.000000042 -0.000001026 0.000001006 22 6 -0.000001194 -0.000000664 -0.000000081 23 6 0.000001594 -0.000002516 -0.000000504 24 6 -0.000000701 -0.000001434 -0.000001816 25 6 0.000000745 -0.000001109 -0.000001183 26 6 0.000001025 0.000000134 -0.000000723 27 6 -0.000001410 0.000000038 0.000000856 28 6 0.000000433 0.000000745 -0.000001816 29 6 -0.000000646 0.000000827 0.000000900 30 6 -0.000000542 0.000001485 0.000001301 31 6 0.000000353 0.000001558 -0.000001063 32 1 0.000001302 -0.000002033 0.000000064 33 1 0.000001504 0.000000434 0.000000922 34 1 -0.000001482 -0.000000835 -0.000000200 35 1 0.000000352 0.000001149 0.000000899 36 1 -0.000000198 0.000000750 0.000000265 37 1 0.000000822 -0.000000635 0.000000065 38 1 0.000000365 -0.000001394 -0.000000572 39 1 -0.000000547 -0.000001847 -0.000001536 40 1 -0.000000507 -0.000001069 -0.000000492 41 1 -0.000000550 -0.000000228 0.000000108 42 1 -0.000000261 0.000001180 0.000000414 43 1 0.000000039 0.000001828 0.000001339 44 1 0.000001302 0.000000072 0.000002153 45 1 0.000000451 -0.000000394 0.000000109 46 1 -0.000000394 0.000000642 0.000000100 47 1 -0.000000564 0.000001945 0.000000221 48 1 -0.000001164 0.000001334 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001673 RMS 0.000000471 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= -6.93D-10 DEPred=-6.79D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.80D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00294 0.00306 0.00534 0.00806 Eigenvalues --- 0.00910 0.01106 0.01309 0.01567 0.01632 Eigenvalues --- 0.01796 0.01866 0.02049 0.02102 0.02108 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02213 0.02218 0.02221 0.02232 0.02243 Eigenvalues --- 0.02252 0.02269 0.02275 0.02285 0.02393 Eigenvalues --- 0.02453 0.02476 0.02627 0.02903 0.03518 Eigenvalues --- 0.04396 0.04770 0.04984 0.05292 0.05498 Eigenvalues --- 0.05555 0.05622 0.05930 0.06295 0.06533 Eigenvalues --- 0.07105 0.08293 0.08387 0.09534 0.12726 Eigenvalues --- 0.15344 0.15741 0.15909 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16014 0.16044 0.16133 0.16992 0.17898 Eigenvalues --- 0.18575 0.19442 0.20521 0.22021 0.22352 Eigenvalues --- 0.22491 0.22941 0.23364 0.23436 0.23946 Eigenvalues --- 0.24186 0.24511 0.24682 0.24982 0.24993 Eigenvalues --- 0.25014 0.25307 0.25354 0.25895 0.26193 Eigenvalues --- 0.27978 0.28329 0.29047 0.30188 0.30431 Eigenvalues --- 0.31149 0.32911 0.34500 0.34532 0.34589 Eigenvalues --- 0.34714 0.34735 0.34831 0.35061 0.35358 Eigenvalues --- 0.35416 0.35505 0.35543 0.35569 0.35580 Eigenvalues --- 0.35608 0.35848 0.35912 0.36070 0.36502 Eigenvalues --- 0.39009 0.40076 0.40245 0.42000 0.42596 Eigenvalues --- 0.43125 0.43542 0.45848 0.46484 0.46706 Eigenvalues --- 0.46803 0.47053 0.47155 0.47256 0.47765 Eigenvalues --- 0.48180 0.48308 0.49239 0.50899 0.52298 Eigenvalues --- 0.53043 0.53471 0.54048 0.56178 0.59799 Eigenvalues --- 0.64291 0.67520 1.28454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.27892290D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01949 0.00004 -0.01302 -0.01501 0.00851 Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00001 0.00001 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.514321D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925945 6.672873 2 9 0 -2.016735 10.808377 2.836406 3 9 0 2.401861 9.484287 -0.008805 4 8 0 1.073541 8.395164 4.459970 5 7 0 1.118792 11.162721 5.088455 6 7 0 2.141160 10.899652 5.933362 7 7 0 2.716591 12.529660 4.474727 8 7 0 -0.509362 7.358209 6.484853 9 7 0 3.786681 4.284867 11.984563 10 6 0 3.070477 11.743855 5.526109 11 6 0 1.482671 12.129644 4.227336 12 6 0 -0.105877 10.394580 5.141459 13 6 0 -0.065427 9.168556 4.188086 14 6 0 -1.363911 8.315531 4.368350 15 6 0 -1.368314 7.099383 3.430983 16 6 0 -1.496643 7.856803 5.797010 17 6 0 -2.208048 7.236931 8.038220 18 6 0 -0.889388 7.009065 7.764260 19 6 0 2.996921 4.748063 11.272890 20 6 0 0.111146 6.432786 8.681737 21 6 0 -0.107138 6.404084 10.064318 22 6 0 0.833394 5.849666 10.917484 23 6 0 2.017879 5.320617 10.392517 24 6 0 2.251785 5.352497 9.013687 25 6 0 1.302014 5.905721 8.169082 26 6 0 0.056820 9.654382 2.746428 27 6 0 1.182324 9.332446 1.990234 28 6 0 1.304665 9.809509 0.695297 29 6 0 0.340848 10.608782 0.103123 30 6 0 -0.787638 10.936454 0.846317 31 6 0 -0.908122 10.458270 2.139707 32 1 0 4.036014 11.799199 6.008364 33 1 0 0.825656 12.505649 3.456306 34 1 0 0.919319 7.960264 5.317111 35 1 0 -2.220498 8.950631 4.131625 36 1 0 -2.756238 7.023416 8.943599 37 1 0 -1.010024 6.833181 10.484827 38 1 0 0.659266 5.832786 11.987178 39 1 0 3.170985 4.943568 8.610108 40 1 0 1.477321 5.927271 7.100003 41 1 0 1.958715 8.715613 2.422275 42 1 0 0.471876 10.964803 -0.911433 43 1 0 -1.573579 11.558403 0.434855 44 1 0 -0.944852 11.045763 4.893644 45 1 0 -0.215957 10.058782 6.173027 46 1 0 -0.485722 6.482526 3.612157 47 1 0 -2.261923 6.493574 3.598112 48 1 0 -1.360926 7.421073 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727224 5.419634 0.000000 4 O 4.652291 4.243744 4.787544 0.000000 5 N 5.466606 3.876702 5.517741 2.838383 0.000000 6 N 5.978020 5.185321 6.113965 3.095667 1.352150 7 N 7.655806 5.296347 5.429126 4.449033 2.190467 8 N 2.553429 5.242804 7.427181 2.771463 4.367508 9 N 9.349803 12.646130 13.145058 8.993062 10.098456 10 C 7.255500 5.830039 6.015643 4.042046 2.082867 11 C 6.608503 3.990773 5.078160 3.764020 1.344944 12 C 4.094843 3.022561 5.800224 2.419321 1.446604 13 C 4.035059 2.885075 4.878636 1.403319 2.487917 14 C 2.848247 2.997885 5.891224 2.440473 3.845629 15 C 3.718689 3.811904 5.633305 2.949664 5.044168 16 C 1.734158 4.212774 7.180148 2.946753 4.274534 17 C 1.718465 6.312740 9.542351 4.991412 5.931340 18 C 2.540035 6.323720 8.796567 4.085669 5.333440 19 C 8.192889 11.534228 12.250002 7.963454 9.106176 20 C 3.986617 7.605365 9.491289 4.753993 6.024892 21 C 4.705213 8.676812 10.828228 6.063589 6.993336 22 C 6.079432 9.900296 11.621288 6.945265 7.892248 23 C 6.761658 10.172927 11.210311 6.748313 7.941764 24 C 6.292603 9.281470 9.924695 5.602001 7.102804 25 C 4.975588 7.967909 8.994089 4.472923 6.095891 26 C 5.262921 2.374749 3.622079 2.357028 2.981269 27 C 6.428714 3.623308 2.346590 2.643847 3.599016 28 C 7.598588 4.076002 1.343639 4.028220 4.600606 29 C 7.839996 3.615089 2.350487 4.941564 5.075981 30 C 6.918822 2.342549 3.607344 4.793812 4.656330 31 C 5.594983 1.355355 4.064571 3.683343 3.646882 32 H 8.051916 6.904985 6.650984 4.770873 3.124344 33 H 6.774415 3.368114 4.860045 4.238499 2.133845 34 H 4.139547 4.783938 5.734628 0.973454 3.216801 35 H 2.846538 2.273836 6.228495 3.356642 4.118219 36 H 2.454837 7.222922 10.621083 6.054075 6.856518 37 H 4.433105 8.678364 11.348376 6.563531 7.238619 38 H 6.778877 10.754260 12.659925 7.962177 8.729934 39 H 7.115260 9.728518 9.772171 5.791064 7.435819 40 H 4.914251 7.362872 8.002642 3.636386 5.620036 41 H 6.572550 4.511693 2.587931 2.244644 3.715149 42 H 8.874298 4.501550 2.594515 5.984732 6.037908 43 H 7.356553 2.554677 4.505875 5.763235 5.390864 44 H 4.133857 2.331848 6.137809 3.359711 2.076115 45 H 3.536093 3.864937 6.737808 2.713852 2.043656 46 H 4.210901 4.653899 5.519064 2.609267 5.163153 47 H 3.469656 4.388376 6.610983 3.934992 5.954099 48 H 4.613222 3.479330 4.914885 3.342454 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457715 6.418044 0.000000 9 N 9.114832 11.203542 7.625498 0.000000 10 C 1.319910 1.359459 5.741805 9.892475 0.000000 11 C 2.203863 1.320521 5.641911 11.270473 2.087289 12 C 2.435443 3.601309 3.344705 9.965374 3.472423 13 C 3.303287 4.372506 2.957967 9.973675 4.272747 14 C 4.627361 5.866916 2.475137 10.039002 5.723427 15 C 5.746334 6.874865 3.182910 10.375895 6.757480 16 C 4.744590 6.429259 1.302477 8.885834 6.003428 17 C 6.063131 8.059996 2.305036 7.760482 7.381455 18 C 5.260521 7.368928 1.379567 6.862786 6.565676 19 C 8.190539 10.336675 6.483222 1.159634 9.053839 20 C 5.623827 7.852335 2.463278 5.388114 6.850043 21 C 6.506134 8.760118 3.726219 4.831174 7.694526 22 C 7.214852 9.469840 4.871027 3.508441 8.295356 23 C 7.143172 9.353007 5.080213 2.595390 8.126984 24 C 6.345989 8.504697 4.247566 3.510248 7.326862 25 C 5.535518 7.715301 2.868350 4.833077 6.648051 26 C 4.006460 4.281195 4.423663 11.317539 4.601593 27 C 4.350144 4.329995 5.192399 11.495535 4.677865 28 C 5.415299 4.865887 6.543587 12.811307 5.495137 29 C 6.108797 5.333371 7.212181 13.893677 6.176410 30 C 5.870028 5.289923 6.683888 13.756036 6.118611 31 C 4.887203 4.783464 5.352540 12.532888 5.380493 32 H 2.098876 2.150929 6.372587 9.604285 1.080692 33 H 3.231962 2.147881 6.119682 12.209836 3.147005 34 H 3.242324 4.981886 1.940933 8.135430 4.357376 35 H 5.105781 6.107538 3.316848 10.932712 6.143379 36 H 6.933343 8.957756 3.347532 7.717312 8.240897 37 H 6.868915 9.080685 4.065232 5.634846 8.084188 38 H 8.032299 10.272177 5.828223 3.489525 9.082956 39 H 6.610632 8.651974 4.887960 3.492838 7.467600 40 H 5.150370 7.212448 2.524460 5.647085 6.232811 41 H 4.138967 4.397033 4.943530 10.696276 4.476612 42 H 7.045705 6.041378 8.287062 14.896851 6.985814 43 H 6.668344 5.972392 7.441550 14.663985 6.893658 44 H 3.259728 3.972859 4.039759 10.880177 4.124344 45 H 2.514061 4.193960 2.734303 9.117738 3.749483 46 H 5.639105 6.896860 3.003292 9.652995 6.632598 47 H 6.652373 7.873271 3.486021 10.573389 7.727685 48 H 6.077880 6.861613 4.185708 11.333299 6.940947 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341585 1.553605 0.000000 14 C 4.761341 2.550057 1.564036 0.000000 15 C 5.836593 3.921453 2.559726 1.535478 0.000000 16 C 5.440345 2.967202 2.521450 1.506360 2.487617 17 C 7.216847 4.772954 4.810980 3.917128 4.685158 18 C 6.660092 4.353699 4.258090 3.669364 4.360599 19 C 10.316032 8.894096 8.894558 8.911585 9.277903 20 C 7.360501 5.317564 5.263888 4.932123 5.495778 21 C 8.329459 6.337082 6.494162 6.138172 6.787867 22 C 9.198791 7.409517 7.556963 7.334834 7.902974 23 C 9.201019 7.604541 7.592217 7.529715 7.943127 24 C 8.332491 6.780510 6.574055 6.590295 6.879194 25 C 7.369343 5.594507 5.325816 5.230670 5.568219 26 C 3.217617 2.512078 1.526221 2.538037 3.004604 27 C 3.594321 3.566203 2.532646 3.629444 3.683488 28 C 4.229659 4.701095 3.806252 4.779602 4.687599 29 C 4.541575 5.062634 4.350429 5.133942 5.129499 30 C 4.243735 4.382541 3.848958 4.427871 4.662703 31 C 3.587140 3.107759 2.563076 3.125048 3.627850 32 H 3.130626 4.458670 5.201491 6.632103 7.611697 33 H 1.080525 2.857290 3.530683 4.814885 5.834540 34 H 4.346114 2.647220 1.924680 2.497900 3.087371 35 H 4.881469 2.752522 2.166798 1.092306 2.155049 36 H 8.141563 5.731093 5.870007 4.953891 5.685159 37 H 8.568678 6.484800 6.781975 6.303483 7.067953 38 H 10.027141 8.261917 8.513423 8.264612 8.883908 39 H 8.584799 7.244507 6.919477 7.065970 7.216378 40 H 6.835325 5.128280 4.622256 4.608504 4.788861 41 H 3.891076 3.804659 2.724041 3.871321 3.833904 42 H 5.365212 6.107082 5.433258 6.185860 6.097897 43 H 4.904068 5.065644 4.698152 5.102211 5.376037 44 H 2.740735 1.090565 2.189773 2.811710 4.229966 45 H 3.310516 1.090418 2.180631 2.759272 4.195805 46 H 6.011901 4.217489 2.779047 2.168629 1.091927 47 H 6.795822 4.716811 3.511153 2.172377 1.092462 48 H 5.800251 4.242997 2.824063 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735737 6.614322 5.703158 0.000000 20 C 3.596451 2.537602 1.474765 4.228482 0.000000 21 C 4.717100 3.035215 2.503634 3.719977 1.400000 22 C 5.973016 4.411919 3.775580 2.453710 2.420792 23 C 6.316865 5.203214 4.267411 1.435757 2.792726 24 C 5.537984 4.938900 3.764605 2.454499 2.420651 25 C 4.155229 3.756298 2.486663 3.721089 1.399564 26 C 3.866599 6.243137 5.750796 10.267264 6.753483 27 C 4.883229 7.243199 6.559685 10.510805 7.371002 28 C 6.139045 8.536734 7.913697 11.847676 8.752713 29 C 6.585598 8.990662 8.553623 12.890556 9.543811 30 C 5.873355 8.211425 7.955669 12.701672 9.082106 31 C 4.526572 6.845384 6.597952 11.457349 7.748651 32 H 6.796870 7.995180 7.091413 8.860781 7.165885 33 H 5.699450 7.612928 7.191125 11.224683 8.043340 34 H 2.465336 4.208096 3.188220 7.078556 3.782466 35 H 2.119890 4.265959 4.328692 9.791869 5.699091 36 H 3.490291 1.079728 2.208205 6.610723 2.939269 37 H 4.822886 2.753936 2.728914 4.585234 2.160665 38 H 6.860230 5.078128 4.649193 2.674222 3.403876 39 H 6.179580 5.875420 4.633397 2.675617 3.403751 40 H 3.776949 4.022114 2.685671 4.594856 2.150317 41 H 4.905700 7.147535 6.289739 9.754625 6.914166 42 H 7.651009 10.058593 9.631643 13.909760 10.615942 43 H 6.516170 8.768627 8.653599 13.591659 9.855015 44 H 3.360061 5.098159 4.953630 9.792516 6.061711 45 H 2.574929 3.925584 3.505183 8.033363 4.421366 46 H 2.772036 4.808905 4.204777 8.592089 5.104838 47 H 2.698000 4.502226 4.416602 9.465964 5.610562 48 H 3.440250 5.717161 5.413432 10.251434 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399460 0.000000 24 C 2.788221 2.425582 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008923 9.046828 9.004996 7.912182 6.708811 27 C 8.684978 9.588915 9.348330 8.143257 7.066465 28 C 10.068201 10.972491 10.709571 9.484599 8.431906 29 C 10.821533 11.825488 11.689685 10.520378 9.386283 30 C 10.294513 11.398752 11.425344 10.350102 9.126763 31 C 8.937419 10.065857 10.152135 9.127187 7.871707 32 H 7.919832 8.351836 8.078718 7.333171 6.846644 33 H 9.042401 9.998567 10.057689 9.169837 8.123806 34 H 5.100126 5.985498 5.825317 4.715993 3.535724 35 H 6.793235 8.061645 8.386871 7.535411 6.162843 36 H 2.942331 4.261381 5.271725 5.279884 4.280014 37 H 1.084508 2.133702 3.385937 3.872477 3.401232 38 H 2.147358 1.083906 2.156639 3.407116 3.872505 39 H 3.872199 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246923 9.035960 8.663386 7.405617 6.430595 42 H 11.899686 12.892579 12.728953 11.540107 10.427809 43 H 11.020164 12.176563 12.286723 11.258021 10.002006 44 H 6.998773 8.151578 8.473056 7.720526 6.495917 45 H 5.339551 6.428660 6.726390 6.025630 4.851431 46 H 6.463735 7.450395 7.320610 6.160150 4.928922 47 H 6.816372 7.973005 8.115200 7.141714 5.825890 48 H 7.845057 8.947105 8.939456 7.825693 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385431 0.000000 29 C 2.824643 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381291 1.390391 0.000000 31 C 1.394797 2.379031 2.720963 2.393794 1.384208 32 H 5.574447 5.511241 6.296651 7.067051 7.117491 33 H 3.037229 3.513658 3.888675 3.882908 3.446321 34 H 3.197242 3.608346 4.992931 5.876644 5.635549 35 H 2.756849 4.038630 4.997279 5.053591 4.097539 36 H 7.296589 8.318243 9.606651 10.029995 9.206151 37 H 8.305430 9.121997 10.490530 11.129232 10.477938 38 H 10.017934 10.604720 11.989055 12.811802 12.339357 39 H 8.140795 8.187780 9.476538 10.605334 10.576475 40 H 5.904473 6.147517 7.491451 8.494965 8.326496 41 H 2.145593 1.081631 2.146356 3.402947 3.867588 42 H 3.907610 3.404262 2.147050 1.083164 2.162606 43 H 3.409818 3.868991 3.377980 2.162604 1.083431 44 H 2.747694 3.986241 4.920851 4.979263 4.051853 45 H 3.461146 4.469733 5.690339 6.120152 5.428717 46 H 3.332343 3.679002 4.773089 5.479281 5.251523 47 H 4.011564 4.744187 5.669419 5.993688 5.430016 48 H 2.669596 3.206092 3.958842 4.274854 3.880822 31 32 33 34 35 31 C 0.000000 32 H 6.419430 0.000000 33 H 2.988508 4.161547 0.000000 34 H 4.435705 4.992899 4.912422 0.000000 35 H 2.821887 7.126039 4.730038 3.499237 0.000000 36 H 7.842621 8.806724 8.543724 5.247744 5.211168 37 H 9.099049 8.376309 9.216655 5.630096 6.805294 38 H 10.992020 9.096522 10.831923 7.005968 8.928814 39 H 9.429589 7.383564 9.447079 5.001428 8.073503 40 H 7.129153 6.497547 7.548261 2.761001 5.623685 41 H 3.366817 5.165628 4.088694 3.167171 4.521387 42 H 3.386801 7.828339 4.645052 6.929806 6.061204 43 H 2.135332 7.911354 3.972753 6.557253 4.570020 44 H 2.816144 5.159389 2.707749 3.629706 2.568564 45 H 4.111734 4.597328 3.801669 2.534803 3.068144 46 H 4.260642 7.379358 6.166199 2.657954 3.061183 47 H 4.436050 8.580384 6.760052 3.902107 2.514654 48 H 3.080720 7.836328 5.637119 3.751643 2.474177 36 37 38 39 40 36 H 0.000000 37 H 2.336843 0.000000 38 H 4.727223 2.458531 0.000000 39 H 6.290386 4.956415 4.301633 0.000000 40 H 4.745882 4.297045 4.956069 2.473174 0.000000 41 H 8.223258 8.795551 10.074057 7.347598 5.466967 42 H 11.094003 12.212333 13.883331 11.584481 9.516866 43 H 9.714088 11.119679 13.085276 11.536970 9.243475 44 H 5.988533 7.000816 8.947991 8.245544 6.077327 45 H 4.831412 5.443038 7.240815 6.601224 4.560248 46 H 5.819972 6.901555 8.477862 6.381177 4.040658 47 H 5.394378 7.007812 8.907661 7.552424 5.154210 48 H 6.715046 8.126553 9.938011 8.087104 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468553 5.976001 4.531986 0.000000 45 H 4.538882 7.175205 6.084293 1.772637 0.000000 46 H 3.518206 6.439772 6.086313 4.761947 4.406863 47 H 4.912621 6.913866 6.011032 4.912790 4.850451 48 H 3.563297 5.176673 4.579764 4.426503 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774106 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508600012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084068626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000063 0.000001 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1103 313. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000970 0.000001166 0.000001015 2 9 0.000000145 0.000001459 0.000001762 3 9 -0.000001734 0.000000468 0.000000325 4 8 -0.000000688 0.000001123 -0.000000831 5 7 0.000001605 -0.000001420 0.000001407 6 7 0.000000601 -0.000002631 -0.000001043 7 7 0.000001598 -0.000002528 -0.000001069 8 7 0.000000762 -0.000000435 0.000000377 9 7 0.000000123 -0.000003198 -0.000001252 10 6 0.000000174 0.000001178 0.000001106 11 6 0.000001486 0.000001355 -0.000000051 12 6 0.000001184 0.000002089 0.000000579 13 6 0.000001406 -0.000001609 0.000000677 14 6 0.000000008 0.000001654 0.000000050 15 6 -0.000001331 0.000000628 -0.000000280 16 6 -0.000002009 0.000000303 -0.000000057 17 6 0.000000493 -0.000000110 0.000000960 18 6 -0.000000572 0.000000571 0.000000232 19 6 -0.000000858 -0.000001493 -0.000002190 20 6 -0.000000187 -0.000000493 -0.000000804 21 6 0.000000334 -0.000000715 0.000000043 22 6 -0.000000324 -0.000001128 -0.000000462 23 6 0.000000479 -0.000002223 -0.000000904 24 6 -0.000000379 -0.000001598 -0.000001105 25 6 -0.000000866 -0.000000718 -0.000000699 26 6 -0.000000258 0.000001124 -0.000000083 27 6 -0.000001112 0.000000531 0.000000509 28 6 0.000000769 0.000000257 -0.000001774 29 6 -0.000000613 0.000001037 0.000001096 30 6 -0.000000375 0.000001425 0.000000888 31 6 0.000000577 0.000000836 0.000000100 32 1 0.000001350 -0.000001959 -0.000000107 33 1 0.000001144 0.000000013 0.000000740 34 1 -0.000000757 -0.000000437 -0.000000034 35 1 0.000000179 0.000001589 0.000000422 36 1 -0.000000115 0.000000675 0.000000414 37 1 0.000000510 -0.000000438 -0.000000134 38 1 0.000000467 -0.000001460 -0.000000731 39 1 -0.000000830 -0.000001798 -0.000001395 40 1 -0.000000675 -0.000000842 -0.000000892 41 1 -0.000000641 -0.000000098 -0.000000375 42 1 -0.000000323 0.000001214 0.000000273 43 1 0.000000149 0.000001780 0.000001133 44 1 0.000000815 0.000000723 0.000001211 45 1 0.000000921 -0.000000167 0.000000282 46 1 -0.000001201 0.000000916 -0.000000026 47 1 -0.000001173 0.000001712 0.000000366 48 1 -0.000001228 0.000001676 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001454 RMS 0.000000361 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= -3.32D-10 DEPred=-2.51D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.19D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00183 0.00282 0.00318 0.00433 0.00785 Eigenvalues --- 0.00906 0.01113 0.01309 0.01583 0.01633 Eigenvalues --- 0.01797 0.01861 0.02017 0.02098 0.02106 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02216 0.02218 0.02223 0.02232 0.02243 Eigenvalues --- 0.02251 0.02269 0.02275 0.02288 0.02429 Eigenvalues --- 0.02451 0.02496 0.02700 0.02973 0.04259 Eigenvalues --- 0.04473 0.04906 0.05141 0.05456 0.05477 Eigenvalues --- 0.05558 0.05626 0.05941 0.06488 0.06649 Eigenvalues --- 0.07228 0.08298 0.08397 0.09515 0.12693 Eigenvalues --- 0.15240 0.15686 0.15887 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16018 0.16067 0.16230 0.17012 0.17915 Eigenvalues --- 0.18667 0.19438 0.20378 0.22009 0.22325 Eigenvalues --- 0.22555 0.22942 0.23419 0.23450 0.23809 Eigenvalues --- 0.24127 0.24681 0.24821 0.24953 0.24990 Eigenvalues --- 0.25034 0.25226 0.25545 0.25906 0.26593 Eigenvalues --- 0.27667 0.28953 0.29416 0.30094 0.30462 Eigenvalues --- 0.31099 0.32934 0.34448 0.34542 0.34587 Eigenvalues --- 0.34660 0.34750 0.34824 0.35099 0.35397 Eigenvalues --- 0.35454 0.35504 0.35546 0.35578 0.35603 Eigenvalues --- 0.35643 0.35886 0.35922 0.36081 0.36552 Eigenvalues --- 0.39217 0.40154 0.40205 0.42097 0.42601 Eigenvalues --- 0.43136 0.44037 0.45837 0.46072 0.46658 Eigenvalues --- 0.46770 0.47052 0.47209 0.47357 0.47792 Eigenvalues --- 0.48165 0.48318 0.49318 0.51786 0.52693 Eigenvalues --- 0.53013 0.53667 0.54052 0.56318 0.59726 Eigenvalues --- 0.64801 0.67831 1.28599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.99795432D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.81132 0.31858 -0.10984 -0.02819 0.00813 Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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-3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.195182D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925969 6.672886 2 9 0 -2.016727 10.808377 2.836416 3 9 0 2.401858 9.484272 -0.008806 4 8 0 1.073549 8.395170 4.459982 5 7 0 1.118790 11.162736 5.088445 6 7 0 2.141158 10.899694 5.933359 7 7 0 2.716584 12.529664 4.474678 8 7 0 -0.509365 7.358203 6.484857 9 7 0 3.786671 4.284836 11.984557 10 6 0 3.070465 11.743901 5.526094 11 6 0 1.482665 12.129637 4.227298 12 6 0 -0.105871 10.394587 5.141464 13 6 0 -0.065419 9.168559 4.188095 14 6 0 -1.363905 8.315538 4.368356 15 6 0 -1.368308 7.099391 3.430987 16 6 0 -1.496643 7.856807 5.797016 17 6 0 -2.208046 7.236946 8.038231 18 6 0 -0.889391 7.009065 7.764267 19 6 0 2.996913 4.748039 11.272886 20 6 0 0.111142 6.432779 8.681741 21 6 0 -0.107149 6.404056 10.064320 22 6 0 0.833381 5.849633 10.917483 23 6 0 2.017874 5.320599 10.392516 24 6 0 2.251786 5.352500 9.013688 25 6 0 1.302017 5.905730 8.169085 26 6 0 0.056827 9.654381 2.746433 27 6 0 1.182328 9.332440 1.990238 28 6 0 1.304666 9.809498 0.695297 29 6 0 0.340847 10.608771 0.103125 30 6 0 -0.787636 10.936447 0.846322 31 6 0 -0.908116 10.458268 2.139713 32 1 0 4.036000 11.799264 6.008352 33 1 0 0.825651 12.505616 3.456255 34 1 0 0.919316 7.960258 5.317115 35 1 0 -2.220488 8.950642 4.131628 36 1 0 -2.756238 7.023440 8.943611 37 1 0 -1.010040 6.833141 10.484831 38 1 0 0.659247 5.832737 11.987176 39 1 0 3.170991 4.943582 8.610108 40 1 0 1.477330 5.927294 7.100007 41 1 0 1.958719 8.715608 2.422279 42 1 0 0.471874 10.964788 -0.911432 43 1 0 -1.573577 11.558396 0.434861 44 1 0 -0.944855 11.045761 4.893660 45 1 0 -0.215936 10.058788 6.173034 46 1 0 -0.485710 6.482540 3.612156 47 1 0 -2.261912 6.493576 3.598121 48 1 0 -1.360927 7.421082 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727224 5.419634 0.000000 4 O 4.652293 4.243741 4.787548 0.000000 5 N 5.466602 3.876683 5.517741 2.838385 0.000000 6 N 5.978024 5.185306 6.113976 3.095685 1.352149 7 N 7.655802 5.296316 5.429097 4.449024 2.190467 8 N 2.553428 5.242801 7.427183 2.771469 4.367532 9 N 9.349803 12.646126 13.145060 8.993059 10.098488 10 C 7.255502 5.830017 6.015652 4.042062 2.082865 11 C 6.608494 3.990742 5.078134 3.764008 1.344944 12 C 4.094836 3.022555 5.800229 2.419321 1.446603 13 C 4.035057 2.885072 4.878638 1.403318 2.487915 14 C 2.848251 2.997877 5.891219 2.440475 3.845626 15 C 3.718701 3.811895 5.633293 2.949668 5.044165 16 C 1.734158 4.212767 7.180148 2.946758 4.274545 17 C 1.718466 6.312733 9.542353 4.991414 5.931349 18 C 2.540035 6.323715 8.796569 4.085672 5.333460 19 C 8.192889 11.534223 12.250003 7.963451 9.106207 20 C 3.986616 7.605360 9.491290 4.753994 6.024917 21 C 4.705212 8.676816 10.828237 6.063595 6.993375 22 C 6.079430 9.900299 11.621296 6.945269 7.892289 23 C 6.761658 10.172923 11.210313 6.748311 7.941794 24 C 6.292604 9.281459 9.924690 5.601993 7.102821 25 C 4.975589 7.967896 8.994083 4.472914 6.095903 26 C 5.262919 2.374748 3.622079 2.357029 2.981261 27 C 6.428714 3.623307 2.346590 2.643850 3.599014 28 C 7.598587 4.076003 1.343638 4.028224 4.600603 29 C 7.839990 3.615090 2.350487 4.941566 5.075971 30 C 6.918814 2.342550 3.607344 4.793813 4.656316 31 C 5.594977 1.355356 4.064570 3.683343 3.646868 32 H 8.051920 6.904964 6.650999 4.770892 3.124341 33 H 6.774401 3.368076 4.860000 4.238477 2.133846 34 H 4.139541 4.783931 5.734630 0.973454 3.216823 35 H 2.846543 2.273824 6.228486 3.356642 4.118208 36 H 2.454836 7.222912 10.621084 6.054077 6.856524 37 H 4.433104 8.678374 11.348391 6.563543 7.238667 38 H 6.778875 10.754266 12.659937 7.962184 8.729981 39 H 7.115262 9.728502 9.772160 5.791051 7.435826 40 H 4.914254 7.362854 8.002629 3.636370 5.620035 41 H 6.572551 4.511692 2.587932 2.244647 3.715152 42 H 8.874293 4.501551 2.594514 5.984734 6.037897 43 H 7.356543 2.554677 4.505876 5.763235 5.390847 44 H 4.133832 2.331847 6.137826 3.359712 2.076116 45 H 3.536094 3.864938 6.737808 2.713843 2.043656 46 H 4.210919 4.653886 5.519041 2.609263 5.163147 47 H 3.469670 4.388373 6.610971 3.934992 5.954096 48 H 4.613229 3.479319 4.914876 3.342464 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457755 6.418066 0.000000 9 N 9.114881 11.203595 7.625498 0.000000 10 C 1.319910 1.359459 5.741843 9.892540 0.000000 11 C 2.203864 1.320521 5.641927 11.270511 2.087289 12 C 2.435440 3.601306 3.344718 9.965383 3.472420 13 C 3.303294 4.372493 2.957971 9.973674 4.272750 14 C 4.627371 5.866903 2.475137 10.038999 5.723432 15 C 5.746348 6.874845 3.182905 10.375890 6.757489 16 C 4.744612 6.429265 1.302478 8.885834 6.003448 17 C 6.063149 8.060009 2.305036 7.760482 7.381474 18 C 5.260555 7.368952 1.379567 6.862786 6.565710 19 C 8.190587 10.336725 6.483222 1.159634 9.053901 20 C 5.623868 7.852369 2.463277 5.388114 6.850089 21 C 6.506188 8.760173 3.726222 4.831174 7.694587 22 C 7.214908 9.469900 4.871030 3.508441 8.295422 23 C 7.143219 9.353054 5.080213 2.595389 8.127043 24 C 6.346024 8.504724 4.247562 3.510248 7.326907 25 C 5.535550 7.715319 2.868346 4.833077 6.648087 26 C 4.006461 4.281166 4.423666 11.317539 4.601589 27 C 4.350154 4.329968 5.192402 11.495535 4.677872 28 C 5.415305 4.865854 6.543589 12.811309 5.495140 29 C 6.108795 5.333332 7.212181 13.893677 6.176400 30 C 5.870020 5.289884 6.683887 13.756035 6.118594 31 C 4.887196 4.783430 5.352540 12.532887 5.380478 32 H 2.098875 2.150929 6.372631 9.604364 1.080692 33 H 3.231964 2.147881 6.119687 12.209865 3.147004 34 H 3.242366 4.981901 1.940933 8.135431 4.357416 35 H 5.105780 6.107516 3.316849 10.932712 6.143372 36 H 6.933358 8.957770 3.347533 7.717316 8.240913 37 H 6.868974 9.080751 4.065238 5.634845 8.084255 38 H 8.032361 10.272248 5.828226 3.489525 9.083029 39 H 6.610658 8.651988 4.887955 3.492838 7.467636 40 H 5.150388 7.212447 2.524454 5.647084 6.232833 41 H 4.138984 4.397013 4.943534 10.696275 4.476629 42 H 7.045701 6.041336 8.287061 14.896852 6.985802 43 H 6.668330 5.972350 7.441547 14.663984 6.893635 44 H 3.259722 3.972864 4.039758 10.880178 4.124339 45 H 2.514052 4.193961 2.734318 9.117741 3.749476 46 H 5.639119 6.896835 3.003291 9.652991 6.632606 47 H 6.652385 7.873254 3.486006 10.573372 7.727693 48 H 6.077893 6.861588 4.185707 11.333297 6.940954 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341569 1.553606 0.000000 14 C 4.761324 2.550057 1.564035 0.000000 15 C 5.836569 3.921453 2.559725 1.535478 0.000000 16 C 5.440347 2.967208 2.521453 1.506361 2.487618 17 C 7.216854 4.772954 4.810980 3.917131 4.685166 18 C 6.660109 4.353706 4.258092 3.669365 4.360600 19 C 10.316067 8.894105 8.894557 8.911583 9.277897 20 C 7.360525 5.317572 5.263888 4.932122 5.495776 21 C 8.329502 6.337101 6.494170 6.138176 6.787866 22 C 9.198837 7.409534 7.556969 7.334836 7.902971 23 C 9.201052 7.604551 7.592216 7.529713 7.943123 24 C 8.332506 6.780509 6.574047 6.590290 6.879190 25 C 7.369352 5.594504 5.325807 5.230665 5.568216 26 C 3.217586 2.512080 1.526222 2.538034 3.004597 27 C 3.594294 3.566207 2.532647 3.629440 3.683478 28 C 4.229629 4.701100 3.806254 4.779597 4.687587 29 C 4.541539 5.062636 4.350429 5.133935 5.129486 30 C 4.243697 4.382541 3.848957 4.427864 4.662690 31 C 3.587105 3.107759 2.563076 3.125042 3.627840 32 H 3.130626 4.458666 5.201497 6.632111 7.611712 33 H 1.080525 2.857290 3.530658 4.814856 5.834498 34 H 4.346123 2.647228 1.924677 2.497892 3.087360 35 H 4.881445 2.752517 2.166795 1.092306 2.155050 36 H 8.141570 5.731091 5.870007 4.953894 5.685168 37 H 8.568732 6.484828 6.781989 6.303490 7.067953 38 H 10.027197 8.261940 8.513432 8.264615 8.883905 39 H 8.584803 7.244499 6.919464 7.065962 7.216373 40 H 6.835316 5.128267 4.622241 4.608497 4.788859 41 H 3.891056 3.804664 2.724042 3.871318 3.833896 42 H 5.365176 6.107084 5.433259 6.185853 6.097883 43 H 4.904030 5.065642 4.698151 5.102203 5.376024 44 H 2.740744 1.090564 2.189775 2.811702 4.229960 45 H 3.310521 1.090418 2.180630 2.759278 4.195809 46 H 6.011872 4.217484 2.779038 2.168627 1.091928 47 H 6.795800 4.716810 3.511151 2.172377 1.092462 48 H 5.800221 4.242997 2.824065 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735737 6.614322 5.703157 0.000000 20 C 3.596451 2.537602 1.474764 4.228482 0.000000 21 C 4.717103 3.035212 2.503634 3.719976 1.400000 22 C 5.973018 4.411917 3.775580 2.453710 2.420792 23 C 6.316866 5.203215 4.267411 1.435756 2.792727 24 C 5.537983 4.938903 3.764605 2.454498 2.420651 25 C 4.155227 3.756301 2.486663 3.721088 1.399564 26 C 3.866601 6.243137 5.750798 10.267263 6.753484 27 C 4.883230 7.243200 6.559687 10.510804 7.371003 28 C 6.139045 8.536735 7.913699 11.847677 8.752714 29 C 6.585596 8.990659 8.553622 12.890555 9.543810 30 C 5.873351 8.211421 7.955668 12.701671 9.082104 31 C 4.526570 6.845381 6.597951 11.457348 7.748650 32 H 6.796894 7.995202 7.091453 8.860857 7.165938 33 H 5.699442 7.612930 7.191134 11.224709 8.043356 34 H 2.465333 4.208093 3.188219 7.078557 3.782466 35 H 2.119892 4.265964 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208207 6.610727 2.939272 37 H 4.822892 2.753930 2.728915 4.585232 2.160665 38 H 6.860234 5.078124 4.649193 2.674222 3.403877 39 H 6.179577 5.875424 4.633397 2.675617 3.403751 40 H 3.776946 4.022120 2.685673 4.594855 2.150318 41 H 4.905703 7.147537 6.289742 9.754624 6.914167 42 H 7.651006 10.058591 9.631643 13.909759 10.615941 43 H 6.516164 8.768621 8.653595 13.591656 9.855011 44 H 3.360053 5.098142 4.953622 9.792516 6.061707 45 H 2.574941 3.925590 3.505193 8.033365 4.421372 46 H 2.772040 4.808920 4.204784 8.592086 5.104841 47 H 2.697994 4.502230 4.416595 9.465947 5.610550 48 H 3.440250 5.717167 5.413434 10.251432 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008930 9.046834 9.004996 7.912175 6.708803 27 C 8.684986 9.588922 9.348330 8.143250 7.066458 28 C 10.068209 10.972499 10.709572 9.484592 8.431899 29 C 10.821540 11.825495 11.689685 10.520370 9.386275 30 C 10.294519 11.398758 11.425343 10.350093 9.126754 31 C 8.937426 10.065863 10.152134 9.127178 7.871698 32 H 7.919900 8.351913 8.078789 7.333227 6.846691 33 H 9.042437 9.998605 10.057713 9.169842 8.123804 34 H 5.100133 5.985504 5.825318 4.715987 3.535715 35 H 6.793242 8.061650 8.386873 7.535407 6.162839 36 H 2.942329 4.261380 5.271730 5.279892 4.280023 37 H 1.084508 2.133701 3.385937 3.872476 3.401232 38 H 2.147358 1.083906 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246931 9.035967 8.663386 7.405610 6.430587 42 H 11.899693 12.892585 12.728953 11.540099 10.427800 43 H 11.020169 12.176568 12.286721 11.258012 10.001995 44 H 6.998779 8.151584 8.473055 7.720516 6.495904 45 H 5.339570 6.428675 6.726394 6.025622 4.851422 46 H 6.463736 7.450395 7.320609 6.160148 4.928923 47 H 6.816359 7.972990 8.115185 7.141700 5.825878 48 H 7.845057 8.947104 8.939456 7.825692 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379031 2.720964 2.393794 1.384208 32 H 5.574446 5.511252 6.296658 7.067045 7.117476 33 H 3.037183 3.513612 3.888624 3.882852 3.446265 34 H 3.197240 3.608347 4.992933 5.876643 5.635546 35 H 2.756842 4.038623 4.997270 5.053579 4.097527 36 H 7.296588 8.318244 9.606651 10.029991 9.206145 37 H 8.305444 9.122011 10.490545 11.129245 10.477951 38 H 10.017944 10.604731 11.989067 12.811813 12.339367 39 H 8.140781 8.187767 9.476525 10.605320 10.576461 40 H 5.904457 6.147503 7.491437 8.494950 8.326480 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162605 1.083431 44 H 2.747706 3.986256 4.920868 4.979278 4.051865 45 H 3.461146 4.469732 5.690340 6.120153 5.428719 46 H 3.332326 3.678981 4.773066 5.479258 5.251504 47 H 4.011560 4.744178 5.669409 5.993678 5.430008 48 H 2.669592 3.206086 3.958832 4.274840 3.880808 31 32 33 34 35 31 C 0.000000 32 H 6.419418 0.000000 33 H 2.988456 4.161547 0.000000 34 H 4.435701 4.992944 4.912419 0.000000 35 H 2.821876 7.126035 4.730004 3.499229 0.000000 36 H 7.842616 8.806744 8.543726 5.247742 5.211172 37 H 9.099063 8.376381 9.216704 5.630107 6.805305 38 H 10.992029 9.096606 10.831972 7.005976 8.928821 39 H 9.429575 7.383613 9.447072 5.001417 8.073497 40 H 7.129137 6.497579 7.548241 2.760983 5.623679 41 H 3.366817 5.165650 4.088657 3.167173 4.521381 42 H 3.386801 7.828330 4.644998 6.929806 6.061193 43 H 2.135331 7.911332 3.972700 6.557249 4.570007 44 H 2.816154 5.159382 2.707767 3.629708 2.568551 45 H 4.111736 4.597318 3.801678 2.534803 3.068151 46 H 4.260625 7.379374 6.166151 2.657937 3.061182 47 H 4.436045 8.580397 6.760014 3.902090 2.514660 48 H 3.080709 7.836341 5.637069 3.751638 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727219 2.458530 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745894 4.297046 4.956070 2.473172 0.000000 41 H 8.223261 8.795565 10.074067 7.347585 5.466952 42 H 11.093999 12.212347 13.883341 11.584467 9.516851 43 H 9.714079 11.119690 13.085284 11.536956 9.243458 44 H 5.988512 7.000830 8.948002 8.245530 6.077307 45 H 4.831415 5.443069 7.240836 6.601208 4.560228 46 H 5.819990 6.901558 8.477862 6.381173 4.040659 47 H 5.394383 7.007800 8.907644 7.552412 5.154203 48 H 6.715052 8.126555 9.938011 8.087103 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468566 5.976017 4.531994 0.000000 45 H 4.538879 7.175206 6.084295 1.772635 0.000000 46 H 3.518186 6.439749 6.086294 4.761938 4.406861 47 H 4.912612 6.913855 6.011025 4.912784 4.850456 48 H 3.563296 5.176659 4.579749 4.426500 4.754078 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322653 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510721514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086189237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000039 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3432 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000532 0.000001018 0.000000659 2 9 0.000000060 0.000001744 0.000001437 3 9 -0.000001575 0.000000417 0.000000168 4 8 -0.000001032 0.000000584 -0.000000059 5 7 0.000001532 -0.000001472 0.000000697 6 7 -0.000000044 0.000000065 0.000000162 7 7 0.000000965 -0.000000226 0.000001144 8 7 0.000000445 -0.000000125 0.000000178 9 7 -0.000000200 -0.000002953 -0.000001590 10 6 0.000002334 -0.000001840 -0.000000937 11 6 0.000001857 0.000000142 0.000000013 12 6 0.000000529 0.000000867 0.000000461 13 6 0.000000851 -0.000000458 -0.000000047 14 6 -0.000000690 0.000000717 0.000000464 15 6 -0.000000635 0.000000915 0.000000090 16 6 -0.000000675 0.000000969 0.000000063 17 6 0.000000155 0.000000310 0.000000736 18 6 -0.000000301 0.000000423 -0.000000365 19 6 -0.000000077 -0.000002022 -0.000001438 20 6 0.000000086 -0.000000796 -0.000000389 21 6 0.000000350 -0.000000614 -0.000000266 22 6 0.000000114 -0.000001330 -0.000000601 23 6 -0.000000243 -0.000001805 -0.000001226 24 6 -0.000000198 -0.000001648 -0.000000923 25 6 -0.000001119 -0.000000761 -0.000000645 26 6 -0.000000461 0.000000743 0.000000414 27 6 -0.000000890 0.000000602 0.000000252 28 6 0.000000320 0.000000341 -0.000001008 29 6 -0.000000485 0.000001052 0.000000947 30 6 -0.000000245 0.000001502 0.000000568 31 6 0.000000549 0.000000701 0.000000463 32 1 0.000001452 -0.000001716 -0.000000199 33 1 0.000001037 -0.000000066 0.000000602 34 1 -0.000000238 -0.000000342 -0.000000198 35 1 -0.000000002 0.000001339 0.000000629 36 1 0.000000072 0.000000657 0.000000433 37 1 0.000000387 -0.000000388 -0.000000152 38 1 0.000000464 -0.000001490 -0.000000715 39 1 -0.000000856 -0.000001797 -0.000001376 40 1 -0.000000740 -0.000000743 -0.000000932 41 1 -0.000000613 -0.000000138 -0.000000472 42 1 -0.000000481 0.000001223 0.000000371 43 1 0.000000162 0.000001794 0.000000997 44 1 0.000000786 0.000000816 0.000000840 45 1 0.000001049 -0.000000087 0.000000347 46 1 -0.000001578 0.000000848 -0.000000203 47 1 -0.000001440 0.000001475 0.000000314 48 1 -0.000001271 0.000001554 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000845 RMS 0.000000173 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 2.27D-12 DEPred=-1.20D-10 R=-1.90D-02 Trust test=-1.90D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00193 0.00269 0.00313 0.00426 0.00783 Eigenvalues --- 0.00903 0.01096 0.01302 0.01543 0.01633 Eigenvalues --- 0.01797 0.01868 0.02005 0.02101 0.02105 Eigenvalues --- 0.02155 0.02164 0.02191 0.02193 0.02202 Eigenvalues --- 0.02217 0.02218 0.02225 0.02232 0.02243 Eigenvalues --- 0.02252 0.02270 0.02275 0.02288 0.02418 Eigenvalues --- 0.02463 0.02494 0.02728 0.03186 0.04321 Eigenvalues --- 0.04702 0.04891 0.05195 0.05478 0.05569 Eigenvalues --- 0.05630 0.05940 0.06207 0.06517 0.06796 Eigenvalues --- 0.07498 0.08289 0.08376 0.09497 0.12696 Eigenvalues --- 0.15410 0.15656 0.15877 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16018 0.16065 0.16387 0.17022 0.18029 Eigenvalues --- 0.18834 0.19518 0.20358 0.22006 0.22219 Eigenvalues --- 0.22582 0.22950 0.23316 0.23451 0.23911 Eigenvalues --- 0.24381 0.24692 0.24810 0.24918 0.24991 Eigenvalues --- 0.25059 0.25160 0.25530 0.25909 0.26589 Eigenvalues --- 0.27436 0.28925 0.29467 0.30147 0.30486 Eigenvalues --- 0.31253 0.32969 0.34377 0.34566 0.34601 Eigenvalues --- 0.34642 0.34805 0.34988 0.35096 0.35387 Eigenvalues --- 0.35461 0.35504 0.35561 0.35590 0.35611 Eigenvalues --- 0.35695 0.35886 0.35957 0.36086 0.36538 Eigenvalues --- 0.39188 0.40182 0.40377 0.42138 0.42587 Eigenvalues --- 0.43089 0.43858 0.45785 0.45878 0.46739 Eigenvalues --- 0.46752 0.47054 0.47234 0.47502 0.47798 Eigenvalues --- 0.48044 0.48332 0.49672 0.51566 0.52599 Eigenvalues --- 0.53053 0.53530 0.54071 0.56057 0.59588 Eigenvalues --- 0.64474 0.67740 1.28553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.74150229D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.88407 0.16026 -0.08428 0.02946 0.01048 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01460 D70 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00000 0.00000 -0.02670 D73 2.83210 0.00000 0.00000 0.00001 0.00000 2.83210 D74 -0.30781 0.00000 0.00000 0.00001 0.00000 -0.30781 D75 -0.32129 0.00000 0.00000 0.00000 0.00000 -0.32130 D76 2.82198 0.00000 0.00000 0.00000 0.00000 2.82198 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.948958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925957 6.672880 2 9 0 -2.016725 10.808383 2.836425 3 9 0 2.401841 9.484268 -0.008822 4 8 0 1.073550 8.395172 4.459981 5 7 0 1.118796 11.162727 5.088451 6 7 0 2.141146 10.899686 5.933386 7 7 0 2.716606 12.529644 4.474706 8 7 0 -0.509363 7.358205 6.484854 9 7 0 3.786675 4.284853 11.984560 10 6 0 3.070467 11.743883 5.526129 11 6 0 1.482691 12.129619 4.227303 12 6 0 -0.105871 10.394587 5.141458 13 6 0 -0.065418 9.168558 4.188091 14 6 0 -1.363904 8.315537 4.368353 15 6 0 -1.368310 7.099391 3.430982 16 6 0 -1.496643 7.856805 5.797012 17 6 0 -2.208046 7.236939 8.038226 18 6 0 -0.889390 7.009066 7.764263 19 6 0 2.996918 4.748056 11.272887 20 6 0 0.111144 6.432784 8.681738 21 6 0 -0.107149 6.404059 10.064317 22 6 0 0.833381 5.849639 10.917482 23 6 0 2.017877 5.320611 10.392515 24 6 0 2.251793 5.352515 9.013688 25 6 0 1.302021 5.905741 8.169084 26 6 0 0.056824 9.654380 2.746429 27 6 0 1.182320 9.332437 1.990227 28 6 0 1.304653 9.809496 0.695286 29 6 0 0.340834 10.608772 0.103121 30 6 0 -0.787645 10.936451 0.846322 31 6 0 -0.908120 10.458269 2.139713 32 1 0 4.035992 11.799244 6.008406 33 1 0 0.825693 12.505595 3.456246 34 1 0 0.919315 7.960258 5.317113 35 1 0 -2.220486 8.950643 4.131625 36 1 0 -2.756240 7.023429 8.943604 37 1 0 -1.010044 6.833139 10.484826 38 1 0 0.659245 5.832740 11.987174 39 1 0 3.171001 4.943604 8.610109 40 1 0 1.477337 5.927308 7.100006 41 1 0 1.958712 8.715602 2.422264 42 1 0 0.471857 10.964791 -0.911437 43 1 0 -1.573586 11.558402 0.434866 44 1 0 -0.944850 11.045767 4.893648 45 1 0 -0.215947 10.058788 6.173027 46 1 0 -0.485710 6.482542 3.612148 47 1 0 -2.261912 6.493576 3.598120 48 1 0 -1.360933 7.421086 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652293 4.243739 4.787556 0.000000 5 N 5.466604 3.876683 5.517755 2.838376 0.000000 6 N 5.978013 5.185306 6.114017 3.095686 1.352148 7 N 7.655805 5.296332 5.429127 4.449012 2.190467 8 N 2.553428 5.242795 7.427185 2.771466 4.367519 9 N 9.349800 12.646116 13.145071 8.993056 10.098467 10 C 7.255494 5.830025 6.015697 4.042056 2.082865 11 C 6.608505 3.990755 5.078137 3.763991 1.344945 12 C 4.094843 3.022543 5.800232 2.419319 1.446602 13 C 4.035060 2.885069 4.878639 1.403317 2.487915 14 C 2.848251 2.997875 5.891217 2.440475 3.845625 15 C 3.718697 3.811897 5.633288 2.949672 5.044164 16 C 1.734158 4.212763 7.180148 2.946758 4.274541 17 C 1.718465 6.312729 9.542355 4.991414 5.931346 18 C 2.540033 6.323708 8.796572 4.085670 5.333449 19 C 8.192886 11.534213 12.250012 7.963447 9.106184 20 C 3.986614 7.605352 9.491296 4.753991 6.024901 21 C 4.705210 8.676807 10.828244 6.063593 6.993361 22 C 6.079428 9.900289 11.621304 6.945267 7.892272 23 C 6.761656 10.172913 11.210321 6.748307 7.941773 24 C 6.292602 9.281450 9.924696 5.601987 7.102797 25 C 4.975587 7.967888 8.994088 4.472909 6.095881 26 C 5.262921 2.374747 3.622078 2.357032 2.981268 27 C 6.428714 3.623307 2.346590 2.643857 3.599025 28 C 7.598587 4.076003 1.343638 4.028232 4.600617 29 C 7.839988 3.615090 2.350487 4.941572 5.075984 30 C 6.918812 2.342551 3.607344 4.793816 4.656326 31 C 5.594976 1.355356 4.064570 3.683345 3.646876 32 H 8.051905 6.904973 6.651060 4.770890 3.124341 33 H 6.774420 3.368092 4.859975 4.238454 2.133846 34 H 4.139540 4.783927 5.734638 0.973454 3.216812 35 H 2.846545 2.273821 6.228481 3.356641 4.118208 36 H 2.454835 7.222908 10.621086 6.054077 6.856522 37 H 4.433101 8.678365 11.348397 6.563541 7.238657 38 H 6.778873 10.754257 12.659946 7.962182 8.729967 39 H 7.115259 9.728492 9.772166 5.791044 7.435799 40 H 4.914251 7.362845 8.002632 3.636362 5.620010 41 H 6.572553 4.511691 2.587932 2.244656 3.715162 42 H 8.874290 4.501552 2.594513 5.984740 6.037911 43 H 7.356541 2.554679 4.505876 5.763237 5.390856 44 H 4.133851 2.331831 6.137820 3.359711 2.076117 45 H 3.536094 3.864920 6.737814 2.713843 2.043654 46 H 4.210916 4.653886 5.519034 2.609265 5.163142 47 H 3.469661 4.388377 6.610966 3.934994 5.954094 48 H 4.613224 3.479322 4.914871 3.342470 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457735 6.418049 0.000000 9 N 9.114850 11.203550 7.625497 0.000000 10 C 1.319911 1.359459 5.741821 9.892492 0.000000 11 C 2.203864 1.320521 5.641915 11.270480 2.087289 12 C 2.435439 3.601306 3.344717 9.965380 3.472419 13 C 3.303299 4.372495 2.957970 9.973672 4.272754 14 C 4.627368 5.866905 2.475137 10.038999 5.723430 15 C 5.746350 6.874849 3.182908 10.375894 6.757491 16 C 4.744600 6.429261 1.302478 8.885833 6.003436 17 C 6.063130 8.060001 2.305037 7.760480 7.381455 18 C 5.260531 7.368933 1.379567 6.862785 6.565684 19 C 8.190554 10.336680 6.483220 1.159634 9.053852 20 C 5.623839 7.852341 2.463277 5.388114 6.850054 21 C 6.506158 8.760145 3.726222 4.831173 7.694551 22 C 7.214876 9.469866 4.871029 3.508441 8.295381 23 C 7.143186 9.353013 5.080212 2.595389 8.126997 24 C 6.345991 8.504680 4.247561 3.510249 7.326860 25 C 5.535519 7.715282 2.868344 4.833077 6.648046 26 C 4.006480 4.281183 4.423665 11.317538 4.601609 27 C 4.350186 4.329989 5.192403 11.495540 4.677903 28 C 5.415342 4.865885 6.543591 12.811316 5.495180 29 C 6.108825 5.333367 7.212180 13.893681 6.176439 30 C 5.870041 5.289916 6.683885 13.756034 6.118625 31 C 4.887211 4.783454 5.352537 12.532884 5.380500 32 H 2.098875 2.150930 6.372604 9.604303 1.080692 33 H 3.231963 2.147881 6.119678 12.209838 3.147004 34 H 3.242360 4.981886 1.940930 8.135429 4.357403 35 H 5.105776 6.107523 3.316849 10.932711 6.143372 36 H 6.933338 8.957762 3.347534 7.717314 8.240894 37 H 6.868946 9.080729 4.065237 5.634845 8.084223 38 H 8.032330 10.272217 5.828226 3.489524 9.082990 39 H 6.610625 8.651939 4.887953 3.492839 7.467586 40 H 5.150359 7.212409 2.524452 5.647084 6.232793 41 H 4.139020 4.397026 4.943537 10.696284 4.476658 42 H 7.045734 6.041374 8.287061 14.896856 6.985844 43 H 6.668348 5.972384 7.441544 14.663981 6.893663 44 H 3.259719 3.972866 4.039764 10.880180 4.124339 45 H 2.514045 4.193959 2.734315 9.117742 3.749472 46 H 5.639121 6.896831 3.003296 9.652999 6.632604 47 H 6.652383 7.873257 3.486008 10.573374 7.727691 48 H 6.077902 6.861597 4.185710 11.333304 6.940963 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341566 1.553606 0.000000 14 C 4.761326 2.550056 1.564035 0.000000 15 C 5.836568 3.921453 2.559725 1.535478 0.000000 16 C 5.440346 2.967210 2.521454 1.506361 2.487618 17 C 7.216855 4.772960 4.810982 3.917132 4.685165 18 C 6.660099 4.353707 4.258092 3.669365 4.360601 19 C 10.316036 8.894101 8.894553 8.911582 9.277901 20 C 7.360507 5.317571 5.263886 4.932121 5.495779 21 C 8.329488 6.337102 6.494169 6.138175 6.787867 22 C 9.198818 7.409534 7.556968 7.334835 7.902974 23 C 9.201025 7.604548 7.592213 7.529712 7.943127 24 C 8.332474 6.780504 6.574043 6.590289 6.879195 25 C 7.369324 5.594499 5.325803 5.230663 5.568220 26 C 3.217591 2.512079 1.526223 2.538032 3.004595 27 C 3.594295 3.566210 2.532649 3.629439 3.683474 28 C 4.229636 4.701102 3.806256 4.779595 4.687583 29 C 4.541552 5.062634 4.350430 5.133932 5.129482 30 C 4.243714 4.382536 3.848957 4.427861 4.662688 31 C 3.587119 3.107753 2.563075 3.125040 3.627838 32 H 3.130626 4.458665 5.201502 6.632109 7.611715 33 H 1.080525 2.857290 3.530650 4.814858 5.834494 34 H 4.346107 2.647229 1.924677 2.497891 3.087363 35 H 4.881451 2.752514 2.166793 1.092306 2.155050 36 H 8.141573 5.731097 5.870009 4.953894 5.685167 37 H 8.568724 6.484830 6.781989 6.303489 7.067953 38 H 10.027180 8.261942 8.513432 8.264615 8.883907 39 H 8.584765 7.244491 6.919458 7.065961 7.216378 40 H 6.835285 5.128260 4.622234 4.608495 4.788864 41 H 3.891050 3.804670 2.724044 3.871317 3.833891 42 H 5.365190 6.107082 5.433259 6.185851 6.097880 43 H 4.904049 5.065635 4.698151 5.102201 5.376024 44 H 2.740750 1.090564 2.189777 2.811707 4.229963 45 H 3.310522 1.090418 2.180628 2.759271 4.195804 46 H 6.011863 4.217483 2.779035 2.168627 1.091928 47 H 6.795801 4.716810 3.511151 2.172376 1.092462 48 H 5.800223 4.242996 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614320 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717102 3.035211 2.503634 3.719976 1.400001 22 C 5.973017 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435755 2.792726 24 C 5.537981 4.938901 3.764605 2.454498 2.420651 25 C 4.155225 3.756300 2.486662 3.721088 1.399564 26 C 3.866600 6.243139 5.750798 10.267262 6.753483 27 C 4.883231 7.243203 6.559689 10.510808 7.371006 28 C 6.139045 8.536737 7.913701 11.847682 8.752718 29 C 6.585594 8.990659 8.553621 12.890557 9.543810 30 C 5.873349 8.211419 7.955665 12.701669 9.082102 31 C 4.526567 6.845380 6.597948 11.457344 7.748646 32 H 6.796879 7.995175 7.091419 8.860795 7.165894 33 H 5.699446 7.612940 7.191130 11.224683 8.043344 34 H 2.465332 4.208092 3.188216 7.078553 3.782462 35 H 2.119893 4.265966 4.328695 9.791867 5.699091 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753927 2.728914 4.585233 2.160665 38 H 6.860233 5.078122 4.649192 2.674222 3.403876 39 H 6.179576 5.875422 4.633396 2.675617 3.403750 40 H 3.776944 4.022119 2.685672 4.594855 2.150318 41 H 4.905705 7.147542 6.289746 9.754631 6.914173 42 H 7.651004 10.058590 9.631642 13.909762 10.615942 43 H 6.516161 8.768618 8.653592 13.591653 9.855008 44 H 3.360063 5.098157 4.953631 9.792517 6.061713 45 H 2.574937 3.925591 3.505191 8.033365 4.421372 46 H 2.772042 4.808921 4.204788 8.592093 5.104846 47 H 2.697992 4.502225 4.416594 9.465949 5.610550 48 H 3.440249 5.717165 5.413435 10.251437 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008931 9.046834 9.004995 7.912172 6.708801 27 C 8.684990 9.588926 9.348334 8.143252 7.066459 28 C 10.068214 10.972504 10.709577 9.484596 8.431902 29 C 10.821540 11.825496 11.689686 10.520371 9.386275 30 C 10.294517 11.398756 11.425341 10.350091 9.126751 31 C 8.937423 10.065859 10.152130 9.127174 7.871693 32 H 7.919852 8.351859 8.078731 7.333171 6.846642 33 H 9.042430 9.998593 10.057691 9.169813 8.123781 34 H 5.100131 5.985501 5.825314 4.715982 3.535710 35 H 6.793240 8.061649 8.386871 7.535406 6.162837 36 H 2.942328 4.261379 5.271729 5.279891 4.280022 37 H 1.084508 2.133701 3.385937 3.872476 3.401232 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246938 9.035975 8.663393 7.405614 6.430592 42 H 11.899694 12.892587 12.728955 11.540100 10.427801 43 H 11.020164 12.176563 12.286718 11.258008 10.001991 44 H 6.998787 8.151590 8.473058 7.720516 6.495905 45 H 5.339572 6.428677 6.726394 6.025620 4.851420 46 H 6.463742 7.450401 7.320616 6.160156 4.928930 47 H 6.816357 7.972989 8.115187 7.141704 5.825881 48 H 7.845059 8.947107 8.939461 7.825698 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574470 5.511292 6.296710 7.067093 7.117514 33 H 3.037174 3.513591 3.888606 3.882844 3.446270 34 H 3.197242 3.608353 4.992940 5.876647 5.635548 35 H 2.756838 4.038619 4.997266 5.053573 4.097521 36 H 7.296590 8.318246 9.606653 10.029990 9.206143 37 H 8.305444 9.122015 10.490549 11.129245 10.477947 38 H 10.017945 10.604736 11.989073 12.811815 12.339365 39 H 8.140778 8.187768 9.476528 10.605321 10.576459 40 H 5.904453 6.147502 7.491438 8.494949 8.326477 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747701 3.986252 4.920862 4.979267 4.051853 45 H 3.461145 4.469737 5.690344 6.120151 5.428711 46 H 3.332322 3.678974 4.773060 5.479254 5.251500 47 H 4.011558 4.744174 5.669405 5.993675 5.430008 48 H 2.669590 3.206082 3.958827 4.274836 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419443 0.000000 33 H 2.988463 4.161547 0.000000 34 H 4.435702 4.992932 4.912401 0.000000 35 H 2.821871 7.126034 4.730014 3.499228 0.000000 36 H 7.842615 8.806714 8.543740 5.247742 5.211173 37 H 9.099059 8.376337 9.216704 5.630105 6.805303 38 H 10.992026 9.096552 10.831964 7.005975 8.928819 39 H 9.429570 7.383554 9.447036 5.001411 8.073495 40 H 7.129132 6.497534 7.548212 2.760975 5.623677 41 H 3.366816 5.165690 4.088630 3.167182 4.521378 42 H 3.386801 7.828384 4.644990 6.929811 6.061187 43 H 2.135332 7.911367 3.972713 6.557250 4.570002 44 H 2.816143 5.159380 2.707775 3.629711 2.568554 45 H 4.111728 4.597312 3.801681 2.534805 3.068140 46 H 4.260622 7.379374 6.166138 2.657941 3.061181 47 H 4.436045 8.580396 6.760015 3.902090 2.514661 48 H 3.080707 7.836354 5.637065 3.751643 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727218 2.458531 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745894 4.297046 4.956070 2.473173 0.000000 41 H 8.223266 8.795572 10.074076 7.347588 5.466954 42 H 11.093998 12.212346 13.883344 11.584469 9.516851 43 H 9.714076 11.119685 13.085280 11.536952 9.243454 44 H 5.988529 7.000840 8.948010 8.245527 6.077305 45 H 4.831418 5.443071 7.240839 6.601204 4.560223 46 H 5.819991 6.901561 8.477867 6.381182 4.040668 47 H 5.394378 7.007796 8.907643 7.552417 5.154207 48 H 6.715049 8.126555 9.938013 8.087110 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468566 5.976005 4.531980 0.000000 45 H 4.538889 7.175203 6.084284 1.772635 0.000000 46 H 3.518179 6.439745 6.086292 4.761940 4.406859 47 H 4.912607 6.913853 6.011025 4.912788 4.850449 48 H 3.563292 5.176655 4.579748 4.426499 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513150404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088618362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000238 0.000001322 0.000000557 2 9 0.000000164 0.000001575 0.000000837 3 9 -0.000001067 0.000000282 -0.000000178 4 8 -0.000000620 0.000000256 -0.000000636 5 7 0.000001489 -0.000000485 0.000000064 6 7 0.000000906 -0.000000742 -0.000000173 7 7 0.000001453 -0.000001105 0.000000015 8 7 -0.000000137 -0.000000037 0.000000337 9 7 -0.000000286 -0.000002750 -0.000001764 10 6 0.000001544 -0.000001111 0.000000275 11 6 0.000001174 0.000000357 0.000000775 12 6 0.000000204 0.000000272 0.000000697 13 6 0.000000313 0.000000428 -0.000000009 14 6 -0.000000699 0.000000569 0.000000483 15 6 -0.000000714 0.000001186 0.000000158 16 6 -0.000000454 0.000000893 0.000000071 17 6 0.000000089 0.000000464 0.000000318 18 6 -0.000000045 0.000000137 -0.000000169 19 6 0.000000114 -0.000002447 -0.000001107 20 6 0.000000085 -0.000000672 -0.000000264 21 6 0.000000253 -0.000000715 -0.000000388 22 6 0.000000245 -0.000001310 -0.000000651 23 6 -0.000000436 -0.000001576 -0.000001308 24 6 -0.000000305 -0.000001654 -0.000000986 25 6 -0.000000789 -0.000000836 -0.000000693 26 6 -0.000000139 0.000000480 0.000000553 27 6 -0.000000721 0.000000424 0.000000151 28 6 -0.000000267 0.000000427 -0.000000112 29 6 -0.000000479 0.000001059 0.000000524 30 6 -0.000000229 0.000001428 0.000000819 31 6 0.000000244 0.000001202 0.000000766 32 1 0.000001569 -0.000001691 -0.000000288 33 1 0.000001125 0.000000020 0.000000715 34 1 -0.000000263 -0.000000218 -0.000000286 35 1 -0.000000134 0.000001305 0.000000729 36 1 0.000000224 0.000000649 0.000000412 37 1 0.000000474 -0.000000408 -0.000000064 38 1 0.000000473 -0.000001475 -0.000000623 39 1 -0.000000795 -0.000001842 -0.000001382 40 1 -0.000000731 -0.000000793 -0.000000824 41 1 -0.000000565 -0.000000174 -0.000000356 42 1 -0.000000538 0.000001233 0.000000423 43 1 0.000000126 0.000001797 0.000000990 44 1 0.000001057 0.000000701 0.000000878 45 1 0.000001025 0.000000075 0.000000487 46 1 -0.000001481 0.000000709 -0.000000240 47 1 -0.000001442 0.000001412 0.000000237 48 1 -0.000001251 0.000001379 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002750 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 0.000000763 RMS 0.000000133 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.19D-11 DEPred=-2.95D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00167 0.00286 0.00371 0.00532 0.00801 Eigenvalues --- 0.00941 0.01056 0.01300 0.01467 0.01631 Eigenvalues --- 0.01798 0.01867 0.02008 0.02101 0.02104 Eigenvalues --- 0.02155 0.02163 0.02192 0.02193 0.02203 Eigenvalues --- 0.02216 0.02219 0.02224 0.02232 0.02243 Eigenvalues --- 0.02253 0.02272 0.02278 0.02287 0.02413 Eigenvalues --- 0.02460 0.02490 0.02754 0.03519 0.04490 Eigenvalues --- 0.04510 0.04982 0.05216 0.05521 0.05580 Eigenvalues --- 0.05627 0.05954 0.06504 0.06571 0.06823 Eigenvalues --- 0.07490 0.08276 0.08345 0.09549 0.12670 Eigenvalues --- 0.15264 0.15553 0.15827 0.15933 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16006 Eigenvalues --- 0.16027 0.16080 0.16197 0.17044 0.17978 Eigenvalues --- 0.18993 0.19443 0.20408 0.22015 0.22042 Eigenvalues --- 0.22667 0.22952 0.23157 0.23521 0.23996 Eigenvalues --- 0.24349 0.24567 0.24695 0.24966 0.24989 Eigenvalues --- 0.25022 0.25397 0.25531 0.25916 0.26601 Eigenvalues --- 0.27590 0.29093 0.29989 0.30289 0.31212 Eigenvalues --- 0.32831 0.32966 0.34356 0.34564 0.34598 Eigenvalues --- 0.34728 0.34833 0.34960 0.35122 0.35415 Eigenvalues --- 0.35504 0.35522 0.35561 0.35585 0.35608 Eigenvalues --- 0.35677 0.35902 0.36037 0.36234 0.36992 Eigenvalues --- 0.39308 0.40208 0.40951 0.41949 0.42567 Eigenvalues --- 0.42940 0.43784 0.45571 0.45852 0.46706 Eigenvalues --- 0.46776 0.47064 0.47370 0.47528 0.47818 Eigenvalues --- 0.47956 0.48518 0.49828 0.50755 0.52272 Eigenvalues --- 0.53019 0.53325 0.54077 0.55720 0.59516 Eigenvalues --- 0.64266 0.67744 1.28585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.15762338D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64486 0.34090 0.02536 -0.06065 0.04953 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.535980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991751 7.925979 6.672888 2 9 0 -2.016728 10.808374 2.836420 3 9 0 2.401853 9.484280 -0.008813 4 8 0 1.073554 8.395175 4.459981 5 7 0 1.118792 11.162735 5.088441 6 7 0 2.141153 10.899701 5.933364 7 7 0 2.716582 12.529673 4.474687 8 7 0 -0.509360 7.358199 6.484855 9 7 0 3.786661 4.284822 11.984561 10 6 0 3.070462 11.743909 5.526102 11 6 0 1.482668 12.129638 4.227296 12 6 0 -0.105869 10.394587 5.141460 13 6 0 -0.065415 9.168558 4.188092 14 6 0 -1.363900 8.315533 4.368354 15 6 0 -1.368300 7.099385 3.430987 16 6 0 -1.496638 7.856806 5.797015 17 6 0 -2.208040 7.236956 8.038234 18 6 0 -0.889387 7.009069 7.764267 19 6 0 2.996907 4.748031 11.272888 20 6 0 0.111143 6.432780 8.681742 21 6 0 -0.107146 6.404063 10.064321 22 6 0 0.833381 5.849636 10.917485 23 6 0 2.017870 5.320593 10.392517 24 6 0 2.251782 5.352490 9.013689 25 6 0 1.302014 5.905722 8.169086 26 6 0 0.056826 9.654380 2.746430 27 6 0 1.182326 9.332443 1.990232 28 6 0 1.304662 9.809501 0.695291 29 6 0 0.340840 10.608772 0.103123 30 6 0 -0.787644 10.936445 0.846321 31 6 0 -0.908120 10.458264 2.139712 32 1 0 4.035992 11.799275 6.008368 33 1 0 0.825657 12.505610 3.456248 34 1 0 0.919321 7.960258 5.317112 35 1 0 -2.220483 8.950636 4.131624 36 1 0 -2.756233 7.023456 8.943615 37 1 0 -1.010036 6.833154 10.484831 38 1 0 0.659248 5.832743 11.987178 39 1 0 3.170984 4.943566 8.610109 40 1 0 1.477326 5.927283 7.100007 41 1 0 1.958720 8.715611 2.422271 42 1 0 0.471864 10.964791 -0.911435 43 1 0 -1.573587 11.558393 0.434861 44 1 0 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6.312725 9.542355 4.991415 5.931343 18 C 2.540033 6.323709 8.796574 4.085674 5.333458 19 C 8.192886 11.534223 12.250018 7.963457 9.106214 20 C 3.986613 7.605356 9.491299 4.753997 6.024918 21 C 4.705209 8.676809 10.828243 6.063597 6.993373 22 C 6.079427 9.900294 11.621305 6.945272 7.892290 23 C 6.761655 10.172921 11.210326 6.748316 7.941800 24 C 6.292601 9.281460 9.924705 5.602001 7.102830 25 C 4.975586 7.967896 8.994096 4.472922 6.095911 26 C 5.262915 2.374748 3.622078 2.357030 2.981262 27 C 6.428711 3.623307 2.346590 2.643854 3.599015 28 C 7.598585 4.076004 1.343637 4.028228 4.600605 29 C 7.839985 3.615090 2.350487 4.941569 5.075972 30 C 6.918807 2.342551 3.607344 4.793814 4.656318 31 C 5.594969 1.355356 4.064570 3.683344 3.646870 32 H 8.051906 6.904967 6.651022 4.770895 3.124341 33 H 6.774393 3.368078 4.859988 4.238468 2.133846 34 H 4.139540 4.783929 5.734634 0.973455 3.216821 35 H 2.846542 2.273821 6.228482 3.356640 4.118208 36 H 2.454835 7.222901 10.621086 6.054077 6.856516 37 H 4.433099 8.678364 11.348393 6.563541 7.238660 38 H 6.778872 10.754261 12.659945 7.962186 8.729981 39 H 7.115259 9.728505 9.772178 5.791060 7.435839 40 H 4.914251 7.362855 8.002644 3.636380 5.620045 41 H 6.572551 4.511692 2.587931 2.244652 3.715153 42 H 8.874287 4.501552 2.594513 5.984737 6.037898 43 H 7.356535 2.554679 4.505875 5.763236 5.390849 44 H 4.133821 2.331845 6.137827 3.359711 2.076118 45 H 3.536086 3.864934 6.737806 2.713836 2.043654 46 H 4.210925 4.653888 5.519044 2.609266 5.163145 47 H 3.469676 4.388375 6.610972 3.934994 5.954096 48 H 4.613231 3.479322 4.914877 3.342466 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457757 6.418070 0.000000 9 N 9.114895 11.203608 7.625497 0.000000 10 C 1.319911 1.359459 5.741845 9.892553 0.000000 11 C 2.203864 1.320520 5.641930 11.270522 2.087289 12 C 2.435439 3.601306 3.344722 9.965392 3.472420 13 C 3.303298 4.372498 2.957974 9.973680 4.272754 14 C 4.627372 5.866908 2.475137 10.038999 5.723434 15 C 5.746351 6.874852 3.182903 10.375886 6.757493 16 C 4.744610 6.429266 1.302479 8.885834 6.003447 17 C 6.063139 8.060001 2.305037 7.760479 7.381464 18 C 5.260551 7.368949 1.379567 6.862785 6.565706 19 C 8.190597 10.336734 6.483220 1.159634 9.053909 20 C 5.623869 7.852370 2.463277 5.388114 6.850089 21 C 6.506183 8.760168 3.726222 4.831173 7.694581 22 C 7.214908 9.469899 4.871029 3.508441 8.295421 23 C 7.143227 9.353060 5.080212 2.595389 8.127050 24 C 6.346038 8.504736 4.247561 3.510249 7.326919 25 C 5.535561 7.715329 2.868344 4.833077 6.648098 26 C 4.006468 4.281177 4.423668 11.317548 4.601598 27 C 4.350165 4.329981 5.192406 11.495549 4.677884 28 C 5.415318 4.865870 6.543594 12.811324 5.495155 29 C 6.108804 5.333347 7.212183 13.893689 6.176413 30 C 5.870027 5.289898 6.683888 13.756044 6.118605 31 C 4.887201 4.783441 5.352541 12.532893 5.380487 32 H 2.098875 2.150930 6.372631 9.604377 1.080692 33 H 3.231962 2.147882 6.119688 12.209874 3.147004 34 H 3.242371 4.981905 1.940935 8.135438 4.357419 35 H 5.105780 6.107520 3.316850 10.932713 6.143373 36 H 6.933345 8.957759 3.347534 7.717314 8.240901 37 H 6.868962 9.080739 4.065237 5.634845 8.084242 38 H 8.032358 10.272245 5.828226 3.489524 9.083025 39 H 6.610677 8.652006 4.887954 3.492839 7.467655 40 H 5.150404 7.212462 2.524451 5.647085 6.232848 41 H 4.138998 4.397025 4.943539 10.696291 4.476642 42 H 7.045711 6.041351 8.287064 14.896865 6.985816 43 H 6.668335 5.972363 7.441548 14.663991 6.893645 44 H 3.259719 3.972865 4.039761 10.880185 4.124339 45 H 2.514045 4.193958 2.734320 9.117746 3.749471 46 H 5.639123 6.896842 3.003289 9.652989 6.632610 47 H 6.652387 7.873260 3.486002 10.573364 7.727696 48 H 6.077897 6.861596 4.185705 11.333296 6.940959 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341570 1.553607 0.000000 14 C 4.761327 2.550058 1.564035 0.000000 15 C 5.836572 3.921454 2.559725 1.535478 0.000000 16 C 5.440347 2.967208 2.521453 1.506361 2.487618 17 C 7.216849 4.772950 4.810979 3.917131 4.685169 18 C 6.660108 4.353705 4.258092 3.669365 4.360600 19 C 10.316075 8.894112 8.894561 8.911582 9.277894 20 C 7.360527 5.317575 5.263890 4.932121 5.495775 21 C 8.329501 6.337101 6.494170 6.138175 6.787865 22 C 9.198838 7.409537 7.556971 7.334835 7.902969 23 C 9.201059 7.604557 7.592220 7.529713 7.943120 24 C 8.332516 6.780518 6.574053 6.590289 6.879186 25 C 7.369360 5.594512 5.325812 5.230664 5.568212 26 C 3.217590 2.512080 1.526223 2.538033 3.004597 27 C 3.594295 3.566207 2.532648 3.629440 3.683479 28 C 4.229631 4.701100 3.806255 4.779598 4.687589 29 C 4.541543 5.062634 4.350429 5.133934 5.129487 30 C 4.243703 4.382539 3.848958 4.427863 4.662691 31 C 3.587111 3.107757 2.563076 3.125041 3.627841 32 H 3.130626 4.458665 5.201502 6.632114 7.611717 33 H 1.080525 2.857289 3.530655 4.814856 5.834497 34 H 4.346123 2.647230 1.924676 2.497890 3.087358 35 H 4.881447 2.752517 2.166793 1.092305 2.155049 36 H 8.141562 5.731085 5.870005 4.953894 5.685172 37 H 8.568725 6.484823 6.781986 6.303487 7.067952 38 H 10.027197 8.261942 8.513433 8.264614 8.883903 39 H 8.584817 7.244510 6.919470 7.065962 7.216368 40 H 6.835327 5.128276 4.622247 4.608495 4.788854 41 H 3.891056 3.804665 2.724043 3.871318 3.833896 42 H 5.365179 6.107082 5.433259 6.185853 6.097885 43 H 4.904036 5.065640 4.698152 5.102203 5.376026 44 H 2.740748 1.090564 2.189779 2.811705 4.229964 45 H 3.310520 1.090418 2.180628 2.759277 4.195808 46 H 6.011873 4.217485 2.779038 2.168627 1.091927 47 H 6.795803 4.716811 3.511151 2.172376 1.092462 48 H 5.800224 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717102 3.035210 2.503634 3.719976 1.400000 22 C 5.973017 4.411914 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537982 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756299 2.486662 3.721089 1.399564 26 C 3.866600 6.243136 5.750798 10.267270 6.753487 27 C 4.883232 7.243202 6.559691 10.510815 7.371009 28 C 6.139046 8.536737 7.913703 11.847689 8.752721 29 C 6.585595 8.990657 8.553622 12.890564 9.543813 30 C 5.873349 8.211416 7.955666 12.701677 9.082105 31 C 4.526567 6.845377 6.597949 11.457352 7.748650 32 H 6.796892 7.995189 7.091447 8.860865 7.165936 33 H 5.699441 7.612925 7.191132 11.224715 8.043356 34 H 2.465333 4.208094 3.188221 7.078562 3.782469 35 H 2.119892 4.265964 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822889 2.753926 2.728913 4.585233 2.160665 38 H 6.860233 5.078121 4.649192 2.674222 3.403876 39 H 6.179576 5.875422 4.633396 2.675618 3.403750 40 H 3.776944 4.022118 2.685671 4.594856 2.150317 41 H 4.905705 7.147542 6.289747 9.754638 6.914176 42 H 7.651005 10.058589 9.631643 13.909769 10.615945 43 H 6.516161 8.768615 8.653593 13.591662 9.855012 44 H 3.360052 5.098134 4.953619 9.792520 6.061707 45 H 2.574939 3.925584 3.505190 8.033368 4.421372 46 H 2.772042 4.808925 4.204786 8.592083 5.104840 47 H 2.697993 4.502234 4.416593 9.465940 5.610546 48 H 3.440249 5.717169 5.413433 10.251430 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008931 9.046837 9.005002 7.912182 6.708810 27 C 8.684991 9.588929 9.348340 8.143262 7.066468 28 C 10.068214 10.972506 10.709583 9.484605 8.431910 29 C 10.821541 11.825498 11.689693 10.520380 9.386283 30 C 10.294518 11.398759 11.425348 10.350100 9.126759 31 C 8.937424 10.065863 10.152137 9.127184 7.871702 32 H 7.919891 8.351908 8.078794 7.333240 6.846701 33 H 9.042435 9.998606 10.057718 9.169849 8.123810 34 H 5.100135 5.985507 5.825323 4.715993 3.535722 35 H 6.793241 8.061650 8.386872 7.535407 6.162839 36 H 2.942328 4.261378 5.271728 5.279891 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246938 9.035976 8.663399 7.405624 6.430601 42 H 11.899694 12.892589 12.728961 11.540110 10.427809 43 H 11.020166 12.176568 12.286725 11.258018 10.001999 44 H 6.998775 8.151583 8.473059 7.720523 6.495909 45 H 5.339568 6.428675 6.726397 6.025627 4.851426 46 H 6.463737 7.450394 7.320606 6.160144 4.928920 47 H 6.816356 7.972985 8.115179 7.141692 5.825871 48 H 7.845056 8.947103 8.939454 7.825690 6.543551 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574457 5.511269 6.296678 7.067063 7.117491 33 H 3.037179 3.513603 3.888616 3.882846 3.446264 34 H 3.197241 3.608350 4.992937 5.876644 5.635547 35 H 2.756838 4.038619 4.997267 5.053574 4.097522 36 H 7.296586 8.318245 9.606652 10.029988 9.206139 37 H 8.305441 9.122012 10.490546 11.129242 10.477945 38 H 10.017946 10.604737 11.989074 12.811815 12.339367 39 H 8.140791 8.187781 9.476541 10.605333 10.576471 40 H 5.904465 6.147515 7.491450 8.494959 8.326487 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747708 3.986258 4.920871 4.979279 4.051866 45 H 3.461145 4.469730 5.690340 6.120151 5.428717 46 H 3.332328 3.678983 4.773069 5.479261 5.251506 47 H 4.011560 4.744178 5.669411 5.993679 5.430009 48 H 2.669591 3.206085 3.958833 4.274841 3.880808 31 32 33 34 35 31 C 0.000000 32 H 6.419428 0.000000 33 H 2.988457 4.161548 0.000000 34 H 4.435701 4.992948 4.912415 0.000000 35 H 2.821871 7.126036 4.730004 3.499228 0.000000 36 H 7.842610 8.806728 8.543720 5.247744 5.211171 37 H 9.099056 8.376364 9.216697 5.630106 6.805303 38 H 10.992028 9.096597 10.831972 7.005979 8.928820 39 H 9.429583 7.383633 9.447082 5.001425 8.073497 40 H 7.129143 6.497595 7.548248 2.760991 5.623678 41 H 3.366816 5.165669 4.088647 3.167177 4.521378 42 H 3.386801 7.828349 4.644992 6.929808 6.061188 43 H 2.135332 7.911345 3.972703 6.557250 4.570003 44 H 2.816155 5.159380 2.707772 3.629710 2.568554 45 H 4.111735 4.597311 3.801678 2.534800 3.068152 46 H 4.260627 7.379380 6.166148 2.657935 3.061181 47 H 4.436045 8.580401 6.760014 3.902087 2.514660 48 H 3.080709 7.836348 5.637066 3.751636 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473173 0.000000 41 H 8.223266 8.795569 10.074076 7.347602 5.466967 42 H 11.093996 12.212343 13.883345 11.584481 9.516861 43 H 9.714072 11.119683 13.085283 11.536965 9.243464 44 H 5.988502 7.000821 8.948000 8.245539 6.077314 45 H 4.831408 5.443063 7.240836 6.601213 4.560232 46 H 5.819996 6.901559 8.477861 6.381168 4.040654 47 H 5.394388 7.007798 8.907640 7.552402 5.154193 48 H 6.715054 8.126553 9.938009 8.087100 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468569 5.976017 4.531995 0.000000 45 H 4.538878 7.175203 6.084293 1.772636 0.000000 46 H 3.518187 6.439752 6.086297 4.761941 4.406858 47 H 4.912612 6.913857 6.011026 4.912786 4.850454 48 H 3.563294 5.176660 4.579750 4.426502 4.754075 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508680933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084148816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000007 0.000006 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000001099 0.000000492 2 9 0.000000415 0.000001508 0.000000950 3 9 -0.000000863 0.000000164 -0.000000376 4 8 -0.000000345 -0.000000328 -0.000000121 5 7 0.000001299 -0.000000066 0.000000131 6 7 0.000001040 -0.000000672 0.000000098 7 7 0.000001677 -0.000001015 -0.000000023 8 7 -0.000000357 0.000000339 0.000000145 9 7 -0.000000206 -0.000002696 -0.000001709 10 6 0.000001301 -0.000001180 0.000000271 11 6 0.000001098 -0.000000280 0.000000624 12 6 0.000000403 0.000000032 0.000000619 13 6 -0.000000124 0.000000721 -0.000000006 14 6 -0.000000474 0.000000848 0.000000493 15 6 -0.000000897 0.000001304 0.000000213 16 6 0.000000013 0.000000753 0.000000320 17 6 -0.000000016 0.000000506 0.000000288 18 6 0.000000057 0.000000070 -0.000000204 19 6 -0.000000258 -0.000002362 -0.000001422 20 6 -0.000000018 -0.000000627 -0.000000282 21 6 0.000000189 -0.000000801 -0.000000329 22 6 0.000000428 -0.000001447 -0.000000725 23 6 -0.000000272 -0.000001591 -0.000001139 24 6 -0.000000395 -0.000001529 -0.000000831 25 6 -0.000000526 -0.000000919 -0.000000754 26 6 -0.000000224 0.000000540 0.000000463 27 6 -0.000000475 0.000000299 -0.000000095 28 6 -0.000000688 0.000000528 0.000000236 29 6 -0.000000377 0.000001052 0.000000303 30 6 -0.000000087 0.000001436 0.000000813 31 6 -0.000000069 0.000001296 0.000000872 32 1 0.000001555 -0.000001632 -0.000000256 33 1 0.000001205 0.000000141 0.000000592 34 1 -0.000000211 -0.000000164 -0.000000395 35 1 -0.000000199 0.000001378 0.000000680 36 1 0.000000248 0.000000592 0.000000443 37 1 0.000000470 -0.000000465 -0.000000027 38 1 0.000000433 -0.000001481 -0.000000633 39 1 -0.000000768 -0.000001773 -0.000001398 40 1 -0.000000714 -0.000000767 -0.000000796 41 1 -0.000000648 -0.000000124 -0.000000394 42 1 -0.000000561 0.000001227 0.000000469 43 1 0.000000097 0.000001841 0.000001047 44 1 0.000001022 0.000000742 0.000000732 45 1 0.000000856 0.000000082 0.000000458 46 1 -0.000001373 0.000000670 -0.000000242 47 1 -0.000001382 0.000001435 0.000000222 48 1 -0.000001231 0.000001316 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002696 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 0.000000654 RMS 0.000000132 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.09D-11 DEPred=-1.54D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00074 0.00278 0.00349 0.00627 0.00773 Eigenvalues --- 0.00894 0.01148 0.01339 0.01629 0.01749 Eigenvalues --- 0.01852 0.01891 0.02023 0.02103 0.02115 Eigenvalues --- 0.02156 0.02163 0.02190 0.02201 0.02204 Eigenvalues --- 0.02215 0.02218 0.02224 0.02238 0.02247 Eigenvalues --- 0.02267 0.02274 0.02282 0.02332 0.02410 Eigenvalues --- 0.02486 0.02658 0.02773 0.03459 0.04253 Eigenvalues --- 0.04620 0.05141 0.05441 0.05560 0.05623 Eigenvalues --- 0.05714 0.06357 0.06554 0.06669 0.07245 Eigenvalues --- 0.07804 0.08303 0.08779 0.09541 0.12798 Eigenvalues --- 0.14117 0.15664 0.15760 0.15912 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16024 0.16065 0.16183 0.17202 0.17952 Eigenvalues --- 0.19200 0.19615 0.21071 0.21653 0.22035 Eigenvalues --- 0.22566 0.22951 0.23207 0.23510 0.24018 Eigenvalues --- 0.24429 0.24689 0.24894 0.24982 0.24989 Eigenvalues --- 0.25114 0.25392 0.25755 0.26022 0.26673 Eigenvalues --- 0.27431 0.29134 0.30226 0.30414 0.31114 Eigenvalues --- 0.32986 0.33176 0.34221 0.34535 0.34589 Eigenvalues --- 0.34691 0.34831 0.34951 0.35148 0.35422 Eigenvalues --- 0.35504 0.35523 0.35564 0.35590 0.35596 Eigenvalues --- 0.35677 0.35905 0.36045 0.36266 0.37056 Eigenvalues --- 0.39277 0.40361 0.40948 0.41555 0.42491 Eigenvalues --- 0.42738 0.43660 0.45132 0.45857 0.46657 Eigenvalues --- 0.46784 0.47052 0.47303 0.47618 0.47796 Eigenvalues --- 0.47987 0.48835 0.49373 0.50459 0.52287 Eigenvalues --- 0.53015 0.53331 0.54143 0.55566 0.59465 Eigenvalues --- 0.64008 0.67815 1.28735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.16676258D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39256 0.62583 0.03972 -0.03005 -0.02806 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.296442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925963 6.672884 2 9 0 -2.016728 10.808382 2.836422 3 9 0 2.401844 9.484271 -0.008817 4 8 0 1.073551 8.395177 4.459979 5 7 0 1.118798 11.162731 5.088444 6 7 0 2.141152 10.899697 5.933375 7 7 0 2.716601 12.529652 4.474688 8 7 0 -0.509361 7.358204 6.484856 9 7 0 3.786669 4.284842 11.984564 10 6 0 3.070469 11.743896 5.526112 11 6 0 1.482685 12.129624 4.227293 12 6 0 -0.105868 10.394589 5.141461 13 6 0 -0.065418 9.168560 4.188092 14 6 0 -1.363903 8.315537 4.368355 15 6 0 -1.368307 7.099391 3.430986 16 6 0 -1.496641 7.856806 5.797015 17 6 0 -2.208045 7.236941 8.038229 18 6 0 -0.889389 7.009065 7.764265 19 6 0 2.996913 4.748047 11.272890 20 6 0 0.111143 6.432780 8.681741 21 6 0 -0.107154 6.404051 10.064319 22 6 0 0.833375 5.849628 10.917484 23 6 0 2.017873 5.320603 10.392518 24 6 0 2.251792 5.352513 9.013692 25 6 0 1.302022 5.905740 8.169088 26 6 0 0.056823 9.654382 2.746430 27 6 0 1.182320 9.332440 1.990231 28 6 0 1.304655 9.809497 0.695289 29 6 0 0.340835 10.608772 0.103122 30 6 0 -0.787646 10.936449 0.846321 31 6 0 -0.908122 10.458269 2.139713 32 1 0 4.035997 11.799260 6.008384 33 1 0 0.825681 12.505594 3.456237 34 1 0 0.919318 7.960259 5.317110 35 1 0 -2.220486 8.950642 4.131628 36 1 0 -2.756239 7.023432 8.943607 37 1 0 -1.010050 6.833128 10.484826 38 1 0 0.659236 5.832725 11.987176 39 1 0 3.171002 4.943604 8.610114 40 1 0 1.477340 5.927311 7.100010 41 1 0 1.958712 8.715605 2.422268 42 1 0 0.471860 10.964790 -0.911436 43 1 0 -1.573587 11.558399 0.434862 44 1 0 -0.944851 11.045767 4.893662 45 1 0 -0.215930 10.058787 6.173030 46 1 0 -0.485709 6.482541 3.612152 47 1 0 -2.261911 6.493577 3.598122 48 1 0 -1.360930 7.421086 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652293 4.243740 4.787550 0.000000 5 N 5.466605 3.876685 5.517744 2.838375 0.000000 6 N 5.978019 5.185308 6.114003 3.095689 1.352148 7 N 7.655806 5.296328 5.429110 4.449013 2.190467 8 N 2.553428 5.242801 7.427185 2.771471 4.367527 9 N 9.349800 12.646126 13.145075 8.993066 10.098483 10 C 7.255500 5.830025 6.015680 4.042059 2.082865 11 C 6.608503 3.990751 5.078127 3.763992 1.344945 12 C 4.094841 3.022552 5.800229 2.419317 1.446602 13 C 4.035058 2.885072 4.878637 1.403316 2.487914 14 C 2.848250 2.997879 5.891216 2.440475 3.845626 15 C 3.718698 3.811899 5.633289 2.949671 5.044164 16 C 1.734157 4.212767 7.180147 2.946760 4.274544 17 C 1.718465 6.312733 9.542354 4.991418 5.931352 18 C 2.540033 6.323713 8.796571 4.085675 5.333458 19 C 8.192886 11.534222 12.250014 7.963456 9.106200 20 C 3.986613 7.605359 9.491296 4.753998 6.024913 21 C 4.705208 8.676814 10.828245 6.063602 6.993377 22 C 6.079427 9.900298 11.621307 6.945276 7.892290 23 C 6.761655 10.172921 11.210323 6.748316 7.941788 24 C 6.292601 9.281457 9.924697 5.601995 7.102808 25 C 4.975586 7.967894 8.994088 4.472916 6.095891 26 C 5.262918 2.374748 3.622078 2.357029 2.981264 27 C 6.428712 3.623307 2.346590 2.643852 3.599017 28 C 7.598586 4.076004 1.343637 4.028226 4.600608 29 C 7.839987 3.615090 2.350487 4.941567 5.075976 30 C 6.918812 2.342551 3.607344 4.793813 4.656322 31 C 5.594975 1.355356 4.064570 3.683343 3.646873 32 H 8.051913 6.904973 6.651040 4.770893 3.124341 33 H 6.774412 3.368084 4.859967 4.238451 2.133846 34 H 4.139542 4.783930 5.734631 0.973455 3.216816 35 H 2.846543 2.273824 6.228481 3.356640 4.118209 36 H 2.454835 7.222910 10.621085 6.054080 6.856529 37 H 4.433098 8.678372 11.348398 6.563549 7.238674 38 H 6.778871 10.754267 12.659949 7.962192 8.729987 39 H 7.115259 9.728499 9.772166 5.791051 7.435808 40 H 4.914251 7.362849 8.002630 3.636367 5.620015 41 H 6.572550 4.511692 2.587931 2.244650 3.715154 42 H 8.874290 4.501552 2.594513 5.984735 6.037903 43 H 7.356542 2.554679 4.505875 5.763235 5.390854 44 H 4.133840 2.331846 6.137828 3.359711 2.076118 45 H 3.536100 3.864935 6.737807 2.713835 2.043653 46 H 4.210917 4.653889 5.519036 2.609268 5.163144 47 H 3.469663 4.388377 6.610967 3.934995 5.954095 48 H 4.613224 3.479321 4.914871 3.342467 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457749 6.418059 0.000000 9 N 9.114874 11.203579 7.625497 0.000000 10 C 1.319911 1.359459 5.741835 9.892524 0.000000 11 C 2.203863 1.320520 5.641923 11.270501 2.087289 12 C 2.435438 3.601307 3.344720 9.965385 3.472420 13 C 3.303301 4.372494 2.957973 9.973678 4.272755 14 C 4.627373 5.866906 2.475138 10.039000 5.723434 15 C 5.746354 6.874847 3.182907 10.375893 6.757493 16 C 4.744609 6.429265 1.302479 8.885834 6.003444 17 C 6.063143 8.060010 2.305037 7.760479 7.381469 18 C 5.260547 7.368946 1.379567 6.862785 6.565701 19 C 8.190577 10.336707 6.483220 1.159634 9.053882 20 C 5.623860 7.852360 2.463277 5.388114 6.850077 21 C 6.506183 8.760169 3.726222 4.831173 7.694580 22 C 7.214903 9.469894 4.871029 3.508441 8.295413 23 C 7.143210 9.353038 5.080212 2.595389 8.127026 24 C 6.346010 8.504701 4.247561 3.510249 7.326883 25 C 5.535536 7.715299 2.868343 4.833078 6.648067 26 C 4.006477 4.281177 4.423667 11.317545 4.601604 27 C 4.350177 4.329978 5.192403 11.495546 4.677893 28 C 5.415331 4.865870 6.543591 12.811321 5.495166 29 C 6.108816 5.333351 7.212181 13.893686 6.176425 30 C 5.870036 5.289904 6.683888 13.756041 6.118616 31 C 4.887208 4.783446 5.352541 12.532891 5.380495 32 H 2.098875 2.150930 6.372619 9.604341 1.080692 33 H 3.231962 2.147882 6.119681 12.209855 3.147005 34 H 3.242370 4.981893 1.940934 8.135437 4.357413 35 H 5.105780 6.107522 3.316850 10.932712 6.143375 36 H 6.933352 8.957772 3.347535 7.717314 8.240909 37 H 6.868972 9.080754 4.065237 5.634846 8.084252 38 H 8.032359 10.272247 5.828226 3.489524 9.083024 39 H 6.610641 8.651957 4.887953 3.492839 7.467606 40 H 5.150370 7.212419 2.524450 5.647085 6.232806 41 H 4.139011 4.397019 4.943536 10.696289 4.476650 42 H 7.045723 6.041357 8.287062 14.896861 6.985829 43 H 6.668344 5.972372 7.441548 14.663989 6.893655 44 H 3.259717 3.972868 4.039762 10.880178 4.124339 45 H 2.514040 4.193957 2.734316 9.117739 3.749468 46 H 5.639126 6.896833 3.003294 9.652998 6.632609 47 H 6.652388 7.873256 3.486007 10.573373 7.727695 48 H 6.077901 6.861591 4.185708 11.333303 6.940961 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341566 1.553607 0.000000 14 C 4.761326 2.550059 1.564035 0.000000 15 C 5.836567 3.921455 2.559725 1.535478 0.000000 16 C 5.440348 2.967211 2.521454 1.506361 2.487618 17 C 7.216860 4.772961 4.810983 3.917131 4.685165 18 C 6.660108 4.353709 4.258094 3.669365 4.360600 19 C 10.316056 8.894106 8.894559 8.911583 9.277901 20 C 7.360521 5.317575 5.263890 4.932122 5.495777 21 C 8.329505 6.337107 6.494174 6.138176 6.787865 22 C 9.198838 7.409540 7.556974 7.334836 7.902972 23 C 9.201043 7.604552 7.592219 7.529713 7.943125 24 C 8.332489 6.780506 6.574047 6.590290 6.879194 25 C 7.369336 5.594501 5.325806 5.230664 5.568220 26 C 3.217586 2.512080 1.526222 2.538033 3.004595 27 C 3.594288 3.566208 2.532647 3.629438 3.683474 28 C 4.229626 4.701102 3.806255 4.779596 4.687584 29 C 4.541541 5.062635 4.350429 5.133934 5.129483 30 C 4.243706 4.382540 3.848958 4.427863 4.662689 31 C 3.587113 3.107758 2.563076 3.125042 3.627840 32 H 3.130627 4.458665 5.201504 6.632114 7.611718 33 H 1.080525 2.857289 3.530646 4.814853 5.834488 34 H 4.346112 2.647229 1.924676 2.497890 3.087359 35 H 4.881450 2.752518 2.166793 1.092305 2.155049 36 H 8.141578 5.731098 5.870010 4.953893 5.685166 37 H 8.568741 6.484837 6.781994 6.303488 7.067950 38 H 10.027203 8.261949 8.513438 8.264616 8.883905 39 H 8.584778 7.244492 6.919461 7.065961 7.216378 40 H 6.835292 5.128258 4.622236 4.608494 4.788864 41 H 3.891046 3.804666 2.724042 3.871315 3.833891 42 H 5.365179 6.107083 5.433258 6.185852 6.097881 43 H 4.904042 5.065641 4.698152 5.102204 5.376025 44 H 2.740753 1.090564 2.189780 2.811709 4.229967 45 H 3.310522 1.090418 2.180627 2.759277 4.195808 46 H 6.011865 4.217486 2.779038 2.168627 1.091927 47 H 6.795799 4.716812 3.511151 2.172376 1.092462 48 H 5.800218 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717102 3.035209 2.503634 3.719976 1.400000 22 C 5.973017 4.411913 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537982 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750799 10.267268 6.753487 27 C 4.883230 7.243202 6.559689 10.510813 7.371008 28 C 6.139045 8.536737 7.913702 11.847687 8.752720 29 C 6.585594 8.990659 8.553622 12.890561 9.543813 30 C 5.873350 8.211420 7.955668 12.701675 9.082106 31 C 4.526569 6.845382 6.597951 11.457350 7.748651 32 H 6.796888 7.995191 7.091439 8.860831 7.165920 33 H 5.699443 7.612939 7.191133 11.224698 8.043352 34 H 2.465333 4.208096 3.188222 7.078561 3.782470 35 H 2.119892 4.265965 4.328694 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822889 2.753924 2.728913 4.585233 2.160664 38 H 6.860233 5.078120 4.649192 2.674222 3.403876 39 H 6.179576 5.875422 4.633396 2.675618 3.403750 40 H 3.776944 4.022119 2.685671 4.594856 2.150317 41 H 4.905702 7.147540 6.289745 9.754635 6.914174 42 H 7.651005 10.058591 9.631643 13.909767 10.615944 43 H 6.516164 8.768621 8.653595 13.591660 9.855013 44 H 3.360058 5.098149 4.953626 9.792515 6.061709 45 H 2.574942 3.925596 3.505193 8.033362 4.421372 46 H 2.772042 4.808921 4.204787 8.592092 5.104845 47 H 2.697992 4.502226 4.416593 9.465948 5.610549 48 H 3.440248 5.717165 5.413433 10.251437 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008935 9.046840 9.005000 7.912177 6.708804 27 C 8.684993 9.588931 9.348338 8.143255 7.066461 28 C 10.068217 10.972509 10.709580 9.484599 8.431904 29 C 10.821544 11.825501 11.689690 10.520374 9.386277 30 C 10.294522 11.398762 11.425346 10.350095 9.126755 31 C 8.937428 10.065866 10.152136 9.127179 7.871697 32 H 7.919885 8.351896 8.078765 7.333199 6.846666 33 H 9.042442 9.998607 10.057704 9.169823 8.123788 34 H 5.100140 5.985511 5.825322 4.715988 3.535716 35 H 6.793241 8.061650 8.386872 7.535406 6.162838 36 H 2.942326 4.261377 5.271729 5.279892 4.280023 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246941 9.035978 8.663396 7.405617 6.430593 42 H 11.899698 12.892592 12.728959 11.540103 10.427803 43 H 11.020171 12.176571 12.286724 11.258013 10.001996 44 H 6.998783 8.151588 8.473055 7.720513 6.495901 45 H 5.339575 6.428678 6.726392 6.025614 4.851415 46 H 6.463739 7.450398 7.320614 6.160155 4.928929 47 H 6.816355 7.972987 8.115186 7.141704 5.825881 48 H 7.845057 8.947106 8.939459 7.825698 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574465 5.511281 6.296694 7.067078 7.117503 33 H 3.037166 3.513584 3.888597 3.882833 3.446259 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756838 4.038618 4.997267 5.053575 4.097523 36 H 7.296589 8.318245 9.606653 10.029990 9.206144 37 H 8.305448 9.122018 10.490552 11.129248 10.477952 38 H 10.017951 10.604741 11.989078 12.811820 12.339372 39 H 8.140782 8.187771 9.476530 10.605323 10.576462 40 H 5.904455 6.147502 7.491438 8.494949 8.326478 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747709 3.986259 4.920872 4.979279 4.051867 45 H 3.461145 4.469731 5.690340 6.120151 5.428717 46 H 3.332325 3.678977 4.773063 5.479256 5.251503 47 H 4.011558 4.744174 5.669406 5.993676 5.430007 48 H 2.669588 3.206081 3.958828 4.274836 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419437 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435701 4.992943 4.912401 0.000000 35 H 2.821873 7.126037 4.730007 3.499227 0.000000 36 H 7.842616 8.806732 8.543739 5.247747 5.211172 37 H 9.099064 8.376371 9.216716 5.630114 6.805303 38 H 10.992034 9.096593 10.831980 7.005985 8.928821 39 H 9.429574 7.383579 9.447045 5.001416 8.073495 40 H 7.129134 6.497550 7.548214 2.760977 5.623676 41 H 3.366816 5.165681 4.088626 3.167175 4.521376 42 H 3.386801 7.828366 4.644980 6.929806 6.061189 43 H 2.135332 7.911357 3.972703 6.557250 4.570005 44 H 2.816157 5.159380 2.707779 3.629710 2.568558 45 H 4.111735 4.597307 3.801681 2.534799 3.068151 46 H 4.260625 7.379380 6.166135 2.657937 3.061181 47 H 4.436045 8.580400 6.760008 3.902088 2.514660 48 H 3.080706 7.836351 5.637055 3.751637 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727216 2.458532 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745895 4.297045 4.956070 2.473173 0.000000 41 H 8.223264 8.795574 10.074080 7.347590 5.466953 42 H 11.093998 12.212350 13.883349 11.584471 9.516851 43 H 9.714078 11.119691 13.085289 11.536957 9.243457 44 H 5.988519 7.000836 8.948008 8.245524 6.077300 45 H 4.831423 5.443078 7.240843 6.601196 4.560213 46 H 5.819990 6.901558 8.477864 6.381182 4.040668 47 H 5.394378 7.007792 8.907639 7.552418 5.154209 48 H 6.715048 8.126552 9.938011 8.087110 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468570 5.976018 4.531996 0.000000 45 H 4.538878 7.175204 6.084294 1.772636 0.000000 46 H 3.518180 6.439747 6.086294 4.761944 4.406859 47 H 4.912607 6.913853 6.011026 4.912790 4.850455 48 H 3.563290 5.176655 4.579747 4.426503 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509583959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085051762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000001 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2263 857. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000001282 0.000000573 2 9 0.000000503 0.000001406 0.000000950 3 9 -0.000000703 0.000000171 -0.000000465 4 8 -0.000000152 -0.000000602 0.000000048 5 7 0.000001146 0.000000192 0.000000144 6 7 0.000001402 -0.000000979 0.000000030 7 7 0.000001489 -0.000000620 0.000000323 8 7 -0.000000585 0.000000212 -0.000000013 9 7 -0.000000337 -0.000002695 -0.000001805 10 6 0.000001200 -0.000001316 0.000000067 11 6 0.000001191 -0.000000514 0.000000512 12 6 0.000000412 -0.000000185 0.000000580 13 6 -0.000000269 0.000000884 0.000000032 14 6 -0.000000363 0.000000900 0.000000495 15 6 -0.000001048 0.000001358 0.000000218 16 6 0.000000077 0.000000626 0.000000327 17 6 -0.000000046 0.000000701 0.000000262 18 6 0.000000087 -0.000000035 -0.000000089 19 6 0.000000024 -0.000002511 -0.000001175 20 6 -0.000000036 -0.000000534 -0.000000262 21 6 0.000000188 -0.000000761 -0.000000376 22 6 0.000000325 -0.000001278 -0.000000704 23 6 -0.000000362 -0.000001554 -0.000001172 24 6 -0.000000530 -0.000001595 -0.000001058 25 6 -0.000000383 -0.000000985 -0.000000787 26 6 -0.000000282 0.000000607 0.000000374 27 6 -0.000000291 0.000000281 -0.000000242 28 6 -0.000000915 0.000000574 0.000000483 29 6 -0.000000351 0.000001080 0.000000165 30 6 -0.000000028 0.000001375 0.000000802 31 6 -0.000000206 0.000001340 0.000000909 32 1 0.000001539 -0.000001615 -0.000000275 33 1 0.000001211 0.000000242 0.000000625 34 1 -0.000000216 -0.000000096 -0.000000383 35 1 -0.000000234 0.000001418 0.000000684 36 1 0.000000299 0.000000640 0.000000464 37 1 0.000000563 -0.000000398 0.000000030 38 1 0.000000476 -0.000001411 -0.000000570 39 1 -0.000000757 -0.000001904 -0.000001412 40 1 -0.000000731 -0.000000872 -0.000000761 41 1 -0.000000669 -0.000000042 -0.000000380 42 1 -0.000000566 0.000001233 0.000000500 43 1 0.000000051 0.000001825 0.000001059 44 1 0.000001001 0.000000698 0.000000679 45 1 0.000000781 0.000000127 0.000000500 46 1 -0.000001303 0.000000645 -0.000000243 47 1 -0.000001340 0.000001439 0.000000191 48 1 -0.000001212 0.000001245 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002695 RMS 0.000000858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000641 RMS 0.000000128 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.46D-11 DEPred=-2.30D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00093 0.00283 0.00394 0.00521 0.00781 Eigenvalues --- 0.00855 0.01089 0.01349 0.01622 0.01765 Eigenvalues --- 0.01851 0.01939 0.02010 0.02106 0.02114 Eigenvalues --- 0.02157 0.02169 0.02192 0.02194 0.02209 Eigenvalues --- 0.02212 0.02218 0.02231 0.02243 0.02249 Eigenvalues --- 0.02271 0.02275 0.02290 0.02371 0.02406 Eigenvalues --- 0.02485 0.02723 0.03055 0.03532 0.04340 Eigenvalues --- 0.04510 0.05181 0.05402 0.05571 0.05626 Eigenvalues --- 0.05762 0.06407 0.06505 0.06732 0.06963 Eigenvalues --- 0.08279 0.08376 0.09277 0.09537 0.12538 Eigenvalues --- 0.13568 0.15410 0.15722 0.15915 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16015 0.16043 0.16174 0.17410 0.18092 Eigenvalues --- 0.18854 0.19667 0.21429 0.22008 0.22207 Eigenvalues --- 0.22689 0.22969 0.23460 0.23693 0.24131 Eigenvalues --- 0.24425 0.24688 0.24940 0.24988 0.25039 Eigenvalues --- 0.25219 0.25313 0.25872 0.26628 0.27032 Eigenvalues --- 0.28644 0.29237 0.29729 0.30236 0.30904 Eigenvalues --- 0.32596 0.33146 0.34289 0.34361 0.34588 Eigenvalues --- 0.34651 0.34832 0.34928 0.35198 0.35402 Eigenvalues --- 0.35499 0.35505 0.35563 0.35593 0.35599 Eigenvalues --- 0.35709 0.35893 0.36056 0.36268 0.37248 Eigenvalues --- 0.39291 0.39913 0.40453 0.41841 0.42475 Eigenvalues --- 0.42708 0.43625 0.44580 0.45857 0.46238 Eigenvalues --- 0.46762 0.47045 0.47204 0.47607 0.47822 Eigenvalues --- 0.47996 0.48562 0.48856 0.50497 0.52397 Eigenvalues --- 0.53019 0.53422 0.54127 0.55616 0.59515 Eigenvalues --- 0.63792 0.67753 1.28870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.76934276D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44118 0.31737 0.22336 -0.03782 0.05590 Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.281862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925957 6.672880 2 9 0 -2.016730 10.808381 2.836419 3 9 0 2.401847 9.484276 -0.008816 4 8 0 1.073549 8.395175 4.459976 5 7 0 1.118796 11.162727 5.088447 6 7 0 2.141145 10.899693 5.933383 7 7 0 2.716601 12.529651 4.474702 8 7 0 -0.509359 7.358203 6.484854 9 7 0 3.786672 4.284848 11.984565 10 6 0 3.070464 11.743892 5.526127 11 6 0 1.482687 12.129623 4.227301 12 6 0 -0.105871 10.394587 5.141458 13 6 0 -0.065420 9.168559 4.188089 14 6 0 -1.363904 8.315535 4.368353 15 6 0 -1.368309 7.099390 3.430982 16 6 0 -1.496640 7.856803 5.797012 17 6 0 -2.208043 7.236938 8.038226 18 6 0 -0.889386 7.009064 7.764263 19 6 0 2.996916 4.748050 11.272891 20 6 0 0.111145 6.432781 8.681739 21 6 0 -0.107143 6.404068 10.064319 22 6 0 0.833385 5.849647 10.917484 23 6 0 2.017876 5.320606 10.392518 24 6 0 2.251787 5.352498 9.013690 25 6 0 1.302017 5.905725 8.169085 26 6 0 0.056821 9.654382 2.746428 27 6 0 1.182320 9.332441 1.990230 28 6 0 1.304657 9.809501 0.695289 29 6 0 0.340837 10.608775 0.103122 30 6 0 -0.787646 10.936451 0.846320 31 6 0 -0.908123 10.458270 2.139711 32 1 0 4.035989 11.799256 6.008403 33 1 0 0.825686 12.505594 3.456242 34 1 0 0.919319 7.960261 5.317109 35 1 0 -2.220487 8.950639 4.131627 36 1 0 -2.756237 7.023428 8.943604 37 1 0 -1.010034 6.833159 10.484826 38 1 0 0.659253 5.832757 11.987177 39 1 0 3.170990 4.943576 8.610111 40 1 0 1.477328 5.927283 7.100006 41 1 0 1.958712 8.715607 2.422267 42 1 0 0.471862 10.964795 -0.911436 43 1 0 -1.573586 11.558401 0.434861 44 1 0 -0.944852 11.045767 4.893654 45 1 0 -0.215939 10.058786 6.173027 46 1 0 -0.485713 6.482537 3.612148 47 1 0 -2.261915 6.493577 3.598117 48 1 0 -1.360930 7.421086 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896680 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652291 4.243740 4.787548 0.000000 5 N 5.466603 3.876689 5.517745 2.838375 0.000000 6 N 5.978012 5.185311 6.114008 3.095691 1.352147 7 N 7.655803 5.296336 5.429117 4.449014 2.190467 8 N 2.553428 5.242802 7.427183 2.771469 4.367521 9 N 9.349800 12.646127 13.145075 8.993068 10.098477 10 C 7.255494 5.830031 6.015688 4.042061 2.082865 11 C 6.608503 3.990759 5.078129 3.763992 1.344945 12 C 4.094840 3.022551 5.800228 2.419318 1.446603 13 C 4.035057 2.885072 4.878637 1.403316 2.487915 14 C 2.848248 2.997880 5.891218 2.440475 3.845626 15 C 3.718695 3.811899 5.633291 2.949671 5.044165 16 C 1.734157 4.212769 7.180147 2.946757 4.274541 17 C 1.718465 6.312733 9.542353 4.991416 5.931347 18 C 2.540033 6.323714 8.796570 4.085674 5.333451 19 C 8.192886 11.534223 12.250014 7.963458 9.106194 20 C 3.986613 7.605360 9.491295 4.753998 6.024906 21 C 4.705209 8.676810 10.828239 6.063596 6.993358 22 C 6.079427 9.900294 11.621301 6.945272 7.892272 23 C 6.761655 10.172922 11.210323 6.748317 7.941782 24 C 6.292601 9.281464 9.924702 5.602003 7.102814 25 C 4.975586 7.967901 8.994094 4.472924 6.095898 26 C 5.262917 2.374748 3.622078 2.357028 2.981266 27 C 6.428711 3.623307 2.346590 2.643851 3.599018 28 C 7.598585 4.076004 1.343637 4.028225 4.600609 29 C 7.839988 3.615090 2.350487 4.941566 5.075978 30 C 6.918813 2.342551 3.607344 4.793812 4.656325 31 C 5.594976 1.355356 4.064570 3.683342 3.646876 32 H 8.051905 6.904979 6.651051 4.770896 3.124341 33 H 6.774415 3.368092 4.859966 4.238450 2.133845 34 H 4.139541 4.783931 5.734630 0.973454 3.216810 35 H 2.846541 2.273826 6.228484 3.356640 4.118210 36 H 2.454835 7.222911 10.621084 6.054079 6.856523 37 H 4.433099 8.678362 11.348387 6.563538 7.238645 38 H 6.778873 10.754260 12.659940 7.962185 8.729962 39 H 7.115258 9.728509 9.772177 5.791063 7.435823 40 H 4.914249 7.362862 8.002642 3.636384 5.620035 41 H 6.572548 4.511692 2.587931 2.244649 3.715155 42 H 8.874290 4.501552 2.594513 5.984734 6.037905 43 H 7.356544 2.554680 4.505875 5.763235 5.390857 44 H 4.133846 2.331843 6.137822 3.359711 2.076118 45 H 3.536095 3.864931 6.737807 2.713840 2.043653 46 H 4.210913 4.653890 5.519042 2.609270 5.163147 47 H 3.469661 4.388375 6.610970 3.934996 5.954096 48 H 4.613222 3.479320 4.914874 3.342465 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457739 6.418052 0.000000 9 N 9.114863 11.203565 7.625498 0.000000 10 C 1.319911 1.359459 5.741825 9.892508 0.000000 11 C 2.203863 1.320520 5.641918 11.270492 2.087289 12 C 2.435438 3.601307 3.344718 9.965386 3.472420 13 C 3.303302 4.372497 2.957972 9.973679 4.272758 14 C 4.627371 5.866908 2.475138 10.039002 5.723434 15 C 5.746354 6.874852 3.182910 10.375898 6.757496 16 C 4.744602 6.429262 1.302479 8.885834 6.003439 17 C 6.063132 8.060002 2.305037 7.760479 7.381458 18 C 5.260535 7.368937 1.379567 6.862785 6.565688 19 C 8.190567 10.336694 6.483221 1.159634 9.053867 20 C 5.623847 7.852348 2.463277 5.388114 6.850062 21 C 6.506156 8.760143 3.726220 4.831174 7.694550 22 C 7.214878 9.469867 4.871028 3.508441 8.295383 23 C 7.143198 9.353025 5.080212 2.595390 8.127011 24 C 6.346014 8.504703 4.247563 3.510249 7.326885 25 C 5.535541 7.715303 2.868346 4.833078 6.648070 26 C 4.006481 4.281184 4.423666 11.317546 4.601611 27 C 4.350182 4.329985 5.192402 11.495547 4.677901 28 C 5.415336 4.865878 6.543591 12.811321 5.495175 29 C 6.108821 5.333361 7.212181 13.893687 6.176434 30 C 5.870040 5.289914 6.683888 13.756042 6.118624 31 C 4.887212 4.783454 5.352541 12.532892 5.380501 32 H 2.098875 2.150930 6.372609 9.604322 1.080692 33 H 3.231962 2.147883 6.119678 12.209848 3.147005 34 H 3.242361 4.981886 1.940934 8.135438 4.357405 35 H 5.105779 6.107526 3.316850 10.932713 6.143376 36 H 6.933340 8.957763 3.347534 7.717313 8.240896 37 H 6.868934 9.080717 4.065234 5.634846 8.084211 38 H 8.032326 10.272212 5.828225 3.489524 9.082986 39 H 6.610656 8.651971 4.887956 3.492839 7.467621 40 H 5.150390 7.212439 2.524454 5.647086 6.232826 41 H 4.139016 4.397024 4.943534 10.696290 4.476657 42 H 7.045729 6.041367 8.287062 14.896862 6.985839 43 H 6.668349 5.972383 7.441549 14.663990 6.893664 44 H 3.259716 3.972867 4.039765 10.880182 4.124338 45 H 2.514041 4.193957 2.734315 9.117743 3.749468 46 H 5.639129 6.896840 3.003296 9.653003 6.632614 47 H 6.652388 7.873259 3.486012 10.573381 7.727697 48 H 6.077901 6.861596 4.185710 11.333307 6.940964 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341568 1.553607 0.000000 14 C 4.761328 2.550059 1.564035 0.000000 15 C 5.836570 3.921455 2.559725 1.535478 0.000000 16 C 5.440347 2.967210 2.521453 1.506360 2.487618 17 C 7.216856 4.772959 4.810982 3.917130 4.685164 18 C 6.660102 4.353707 4.258093 3.669365 4.360602 19 C 10.316048 8.894107 8.894561 8.911585 9.277905 20 C 7.360513 5.317574 5.263891 4.932123 5.495780 21 C 8.329485 6.337097 6.494168 6.138174 6.787869 22 C 9.198818 7.409532 7.556969 7.334835 7.902976 23 C 9.201035 7.604552 7.592220 7.529715 7.943129 24 C 8.332494 6.780515 6.574054 6.590293 6.879197 25 C 7.369343 5.594511 5.325814 5.230668 5.568222 26 C 3.217592 2.512079 1.526222 2.538033 3.004596 27 C 3.594292 3.566207 2.532647 3.629439 3.683476 28 C 4.229630 4.701100 3.806254 4.779597 4.687587 29 C 4.541547 5.062634 4.350428 5.133935 5.129486 30 C 4.243713 4.382538 3.848957 4.427865 4.662691 31 C 3.587119 3.107756 2.563075 3.125043 3.627841 32 H 3.130626 4.458665 5.201506 6.632114 7.611720 33 H 1.080525 2.857289 3.530647 4.814857 5.834492 34 H 4.346107 2.647227 1.924676 2.497893 3.087364 35 H 4.881454 2.752516 2.166793 1.092306 2.155049 36 H 8.141573 5.731096 5.870009 4.953893 5.685166 37 H 8.568712 6.484818 6.781983 6.303484 7.067953 38 H 10.027176 8.261935 8.513431 8.264614 8.883909 39 H 8.584793 7.244508 6.919473 7.065967 7.216380 40 H 6.835312 5.128278 4.622250 4.608501 4.788864 41 H 3.891048 3.804666 2.724042 3.871316 3.833893 42 H 5.365185 6.107081 5.433258 6.185853 6.097883 43 H 4.904049 5.065640 4.698152 5.102206 5.376027 44 H 2.740751 1.090564 2.189780 2.811711 4.229967 45 H 3.310521 1.090418 2.180628 2.759275 4.195807 46 H 6.011871 4.217488 2.779040 2.168628 1.091927 47 H 6.795803 4.716811 3.511151 2.172376 1.092462 48 H 5.800222 4.242995 2.824062 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717101 3.035211 2.503634 3.719976 1.400000 22 C 5.973017 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537983 4.938899 3.764605 2.454499 2.420651 25 C 4.155227 3.756297 2.486661 3.721089 1.399563 26 C 3.866600 6.243138 5.750798 10.267269 6.753486 27 C 4.883229 7.243200 6.559688 10.510813 7.371007 28 C 6.139045 8.536736 7.913701 11.847687 8.752719 29 C 6.585595 8.990659 8.553622 12.890562 9.543813 30 C 5.873351 8.211421 7.955668 12.701676 9.082106 31 C 4.526570 6.845382 6.597951 11.457351 7.748651 32 H 6.796882 7.995178 7.091425 8.860813 7.165903 33 H 5.699443 7.612938 7.191130 11.224692 8.043347 34 H 2.465333 4.208096 3.188221 7.078563 3.782470 35 H 2.119892 4.265963 4.328694 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610725 2.939271 37 H 4.822887 2.753928 2.728913 4.585234 2.160664 38 H 6.860232 5.078123 4.649192 2.674221 3.403876 39 H 6.179578 5.875420 4.633396 2.675618 3.403750 40 H 3.776946 4.022115 2.685670 4.594856 2.150317 41 H 4.905701 7.147538 6.289743 9.754636 6.914173 42 H 7.651005 10.058591 9.631643 13.909767 10.615944 43 H 6.516166 8.768622 8.653596 13.591661 9.855014 44 H 3.360063 5.098153 4.953630 9.792519 6.061713 45 H 2.574939 3.925592 3.505191 8.033365 4.421372 46 H 2.772041 4.808919 4.204787 8.592096 5.104847 47 H 2.697994 4.502228 4.416598 9.465956 5.610555 48 H 3.440248 5.717165 5.413434 10.251440 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008929 9.046835 9.005001 7.912183 6.708811 27 C 8.684987 9.588925 9.348338 8.143261 7.066468 28 C 10.068211 10.972503 10.709580 9.484605 8.431910 29 C 10.821538 11.825495 11.689691 10.520380 9.386283 30 C 10.294517 11.398757 11.425347 10.350102 9.126762 31 C 8.937423 10.065861 10.152137 9.127185 7.871704 32 H 7.919851 8.351862 8.078747 7.333199 6.846668 33 H 9.042425 9.998591 10.057698 9.169829 8.123795 34 H 5.100134 5.985506 5.825323 4.715995 3.535724 35 H 6.793238 8.061647 8.386872 7.535410 6.162841 36 H 2.942330 4.261379 5.271727 5.279888 4.280019 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142977 1.083572 41 H 8.246934 9.035973 8.663396 7.405623 6.430599 42 H 11.899692 12.892587 12.728959 11.540109 10.427809 43 H 11.020166 12.176567 12.286725 11.258020 10.002003 44 H 6.998778 8.151584 8.473059 7.720525 6.495914 45 H 5.339564 6.428671 6.726394 6.025627 4.851428 46 H 6.463743 7.450403 7.320618 6.160158 4.928931 47 H 6.816364 7.972996 8.115193 7.141708 5.825884 48 H 7.845060 8.947108 8.939462 7.825700 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574473 5.511290 6.296705 7.067089 7.117513 33 H 3.037169 3.513584 3.888598 3.882836 3.446265 34 H 3.197240 3.608348 4.992934 5.876643 5.635546 35 H 2.756839 4.038620 4.997270 5.053578 4.097526 36 H 7.296588 8.318244 9.606652 10.029990 9.206145 37 H 8.305437 9.122006 10.490541 11.129237 10.477942 38 H 10.017943 10.604733 11.989069 12.811812 12.339364 39 H 8.140793 8.187782 9.476541 10.605334 10.576473 40 H 5.904468 6.147516 7.491451 8.494961 8.326491 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747705 3.986254 4.920865 4.979273 4.051860 45 H 3.461144 4.469731 5.690340 6.120150 5.428715 46 H 3.332328 3.678982 4.773068 5.479260 5.251506 47 H 4.011558 4.744176 5.669408 5.993677 5.430008 48 H 2.669588 3.206082 3.958830 4.274838 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419445 0.000000 33 H 2.988458 4.161548 0.000000 34 H 4.435701 4.992935 4.912396 0.000000 35 H 2.821875 7.126037 4.730012 3.499229 0.000000 36 H 7.842616 8.806717 8.543737 5.247746 5.211170 37 H 9.099053 8.376326 9.216690 5.630104 6.805297 38 H 10.992026 9.096548 10.831957 7.005978 8.928817 39 H 9.429585 7.383593 9.447059 5.001427 8.073500 40 H 7.129147 6.497569 7.548233 2.760996 5.623682 41 H 3.366816 5.165690 4.088625 3.167174 4.521378 42 H 3.386801 7.828378 4.644983 6.929806 6.061192 43 H 2.135332 7.911367 3.972710 6.557250 4.570009 44 H 2.816151 5.159379 2.707776 3.629710 2.568559 45 H 4.111732 4.597307 3.801680 2.534800 3.068145 46 H 4.260628 7.379385 6.166140 2.657945 3.061181 47 H 4.436044 8.580402 6.760011 3.902095 2.514658 48 H 3.080707 7.836355 5.637059 3.751640 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336834 0.000000 38 H 4.727220 2.458533 0.000000 39 H 6.290391 4.956415 4.301633 0.000000 40 H 4.745888 4.297044 4.956069 2.473174 0.000000 41 H 8.223262 8.795563 10.074072 7.347602 5.466967 42 H 11.093998 12.212339 13.883341 11.584482 9.516863 43 H 9.714080 11.119681 13.085281 11.536968 9.243469 44 H 5.988524 7.000823 8.948000 8.245541 6.077320 45 H 4.831418 5.443057 7.240830 6.601215 4.560236 46 H 5.819988 6.901562 8.477870 6.381184 4.040667 47 H 5.394379 7.007802 8.907651 7.552420 5.154207 48 H 6.715048 8.126553 9.938014 8.087112 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976010 4.531990 0.000000 45 H 4.538881 7.175203 6.084291 1.772637 0.000000 46 H 3.518185 6.439751 6.086298 4.761947 4.406862 47 H 4.912609 6.913855 6.011025 4.912791 4.850453 48 H 3.563291 5.176657 4.579749 4.426501 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322653 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509291901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084759921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000017 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000027 0.000001209 0.000000715 2 9 0.000000476 0.000001419 0.000001015 3 9 -0.000000750 0.000000157 -0.000000447 4 8 0.000000000 -0.000000312 -0.000000013 5 7 0.000000983 0.000000026 0.000000308 6 7 0.000001284 -0.000000924 0.000000136 7 7 0.000001516 -0.000000679 0.000000318 8 7 -0.000000446 0.000000176 -0.000000154 9 7 -0.000000223 -0.000002795 -0.000001691 10 6 0.000001267 -0.000001250 -0.000000080 11 6 0.000001151 -0.000000631 0.000000306 12 6 0.000000682 0.000000155 0.000000517 13 6 -0.000000207 0.000000662 0.000000285 14 6 -0.000000200 0.000001048 0.000000370 15 6 -0.000001312 0.000001255 0.000000122 16 6 -0.000000188 0.000000694 0.000000474 17 6 -0.000000003 0.000000620 0.000000351 18 6 -0.000000023 0.000000022 0.000000023 19 6 -0.000000362 -0.000002194 -0.000001559 20 6 -0.000000190 -0.000000473 -0.000000393 21 6 0.000000150 -0.000000816 -0.000000186 22 6 0.000000158 -0.000001375 -0.000000695 23 6 -0.000000047 -0.000001757 -0.000000986 24 6 -0.000000555 -0.000001418 -0.000001073 25 6 -0.000000127 -0.000001023 -0.000000850 26 6 -0.000000129 0.000000715 0.000000230 27 6 -0.000000326 0.000000235 -0.000000200 28 6 -0.000000895 0.000000605 0.000000282 29 6 -0.000000367 0.000001084 0.000000221 30 6 -0.000000027 0.000001377 0.000000817 31 6 -0.000000216 0.000001321 0.000000675 32 1 0.000001533 -0.000001663 -0.000000249 33 1 0.000001278 0.000000262 0.000000645 34 1 -0.000000305 -0.000000268 -0.000000288 35 1 -0.000000214 0.000001349 0.000000695 36 1 0.000000243 0.000000586 0.000000472 37 1 0.000000512 -0.000000506 0.000000038 38 1 0.000000383 -0.000001482 -0.000000600 39 1 -0.000000699 -0.000001789 -0.000001441 40 1 -0.000000655 -0.000000781 -0.000000755 41 1 -0.000000703 -0.000000026 -0.000000347 42 1 -0.000000531 0.000001217 0.000000492 43 1 0.000000033 0.000001834 0.000001103 44 1 0.000000953 0.000000571 0.000000840 45 1 0.000000751 0.000000129 0.000000437 46 1 -0.000001194 0.000000675 -0.000000201 47 1 -0.000001237 0.000001504 0.000000192 48 1 -0.000001195 0.000001252 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002795 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 0.000000427 RMS 0.000000112 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= -5.32D-11 DEPred=-1.28D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00120 0.00272 0.00375 0.00587 0.00793 Eigenvalues --- 0.00925 0.01172 0.01386 0.01624 0.01798 Eigenvalues --- 0.01888 0.01994 0.02044 0.02104 0.02109 Eigenvalues --- 0.02157 0.02169 0.02188 0.02201 0.02209 Eigenvalues --- 0.02217 0.02226 0.02234 0.02245 0.02258 Eigenvalues --- 0.02274 0.02282 0.02292 0.02376 0.02418 Eigenvalues --- 0.02500 0.02789 0.03246 0.03932 0.04446 Eigenvalues --- 0.04530 0.04922 0.05379 0.05563 0.05635 Eigenvalues --- 0.05801 0.06209 0.06675 0.06932 0.07438 Eigenvalues --- 0.08267 0.08405 0.09431 0.09845 0.12829 Eigenvalues --- 0.14195 0.15101 0.15764 0.15951 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16021 0.16043 0.16248 0.17544 0.17947 Eigenvalues --- 0.18873 0.19680 0.21719 0.21822 0.22083 Eigenvalues --- 0.22800 0.22962 0.23371 0.23782 0.24214 Eigenvalues --- 0.24576 0.24718 0.24887 0.24989 0.25094 Eigenvalues --- 0.25177 0.25637 0.25889 0.26620 0.26992 Eigenvalues --- 0.28780 0.29150 0.30211 0.30600 0.32541 Eigenvalues --- 0.33173 0.33956 0.34170 0.34535 0.34621 Eigenvalues --- 0.34632 0.34895 0.34996 0.35281 0.35388 Eigenvalues --- 0.35494 0.35505 0.35565 0.35598 0.35606 Eigenvalues --- 0.35769 0.35900 0.36067 0.36374 0.37817 Eigenvalues --- 0.39530 0.39877 0.40675 0.41404 0.42375 Eigenvalues --- 0.42681 0.43397 0.45100 0.45863 0.46330 Eigenvalues --- 0.46826 0.47111 0.47259 0.47591 0.47852 Eigenvalues --- 0.48081 0.48720 0.49342 0.50572 0.52454 Eigenvalues --- 0.53180 0.53611 0.54076 0.55636 0.59483 Eigenvalues --- 0.63855 0.67689 1.28804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.26823102D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30250 0.37392 0.12547 0.16977 0.02834 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.212561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991751 7.925977 6.672888 2 9 0 -2.016731 10.808377 2.836416 3 9 0 2.401849 9.484272 -0.008815 4 8 0 1.073551 8.395180 4.459981 5 7 0 1.118793 11.162735 5.088444 6 7 0 2.141141 10.899706 5.933383 7 7 0 2.716598 12.529657 4.474694 8 7 0 -0.509359 7.358204 6.484856 9 7 0 3.786667 4.284826 11.984558 10 6 0 3.070460 11.743905 5.526124 11 6 0 1.482684 12.129625 4.227292 12 6 0 -0.105873 10.394592 5.141457 13 6 0 -0.065419 9.168562 4.188091 14 6 0 -1.363902 8.315537 4.368355 15 6 0 -1.368304 7.099389 3.430988 16 6 0 -1.496638 7.856809 5.797016 17 6 0 -2.208040 7.236954 8.038233 18 6 0 -0.889385 7.009070 7.764267 19 6 0 2.996912 4.748033 11.272886 20 6 0 0.111145 6.432781 8.681741 21 6 0 -0.107147 6.404055 10.064320 22 6 0 0.833380 5.849628 10.917483 23 6 0 2.017873 5.320595 10.392515 24 6 0 2.251789 5.352501 9.013688 25 6 0 1.302020 5.905732 8.169086 26 6 0 0.056823 9.654381 2.746429 27 6 0 1.182322 9.332441 1.990231 28 6 0 1.304658 9.809496 0.695289 29 6 0 0.340837 10.608767 0.103119 30 6 0 -0.787646 10.936444 0.846317 31 6 0 -0.908123 10.458266 2.139709 32 1 0 4.035984 11.799273 6.008401 33 1 0 0.825685 12.505591 3.456230 34 1 0 0.919318 7.960264 5.317112 35 1 0 -2.220486 8.950639 4.131626 36 1 0 -2.756232 7.023451 8.943613 37 1 0 -1.010040 6.833139 10.484829 38 1 0 0.659245 5.832728 11.987175 39 1 0 3.170994 4.943584 8.610108 40 1 0 1.477334 5.927301 7.100008 41 1 0 1.958715 8.715608 2.422270 42 1 0 0.471861 10.964784 -0.911439 43 1 0 -1.573588 11.558391 0.434855 44 1 0 -0.944855 11.045770 4.893652 45 1 0 -0.215940 10.058793 6.173026 46 1 0 -0.485707 6.482538 3.612158 47 1 0 -2.261909 6.493575 3.598124 48 1 0 -1.360924 7.421081 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896674 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652289 4.243739 4.787549 0.000000 5 N 5.466593 3.876688 5.517746 2.838375 0.000000 6 N 5.978003 5.185311 6.114012 3.095693 1.352148 7 N 7.655794 5.296335 5.429115 4.449013 2.190467 8 N 2.553428 5.242803 7.427183 2.771470 4.367528 9 N 9.349801 12.646132 13.145073 8.993068 10.098494 10 C 7.255484 5.830030 6.015690 4.042062 2.082865 11 C 6.608493 3.990757 5.078126 3.763989 1.344945 12 C 4.094831 3.022551 5.800229 2.419318 1.446603 13 C 4.035054 2.885071 4.878637 1.403316 2.487915 14 C 2.848249 2.997878 5.891217 2.440475 3.845626 15 C 3.718702 3.811898 5.633291 2.949671 5.044164 16 C 1.734157 4.212766 7.180146 2.946757 4.274541 17 C 1.718465 6.312730 9.542352 4.991414 5.931342 18 C 2.540033 6.323714 8.796570 4.085673 5.333455 19 C 8.192887 11.534228 12.250013 7.963459 9.106210 20 C 3.986614 7.605361 9.491294 4.753997 6.024915 21 C 4.705209 8.676817 10.828242 6.063600 6.993375 22 C 6.079428 9.900301 11.621304 6.945275 7.892291 23 C 6.761655 10.172926 11.210321 6.748317 7.941796 24 C 6.292602 9.281462 9.924697 5.601999 7.102820 25 C 4.975587 7.967898 8.994088 4.472919 6.095900 26 C 5.262914 2.374748 3.622078 2.357029 2.981266 27 C 6.428709 3.623307 2.346590 2.643852 3.599019 28 C 7.598583 4.076004 1.343637 4.028226 4.600610 29 C 7.839985 3.615090 2.350487 4.941567 5.075978 30 C 6.918809 2.342551 3.607344 4.793813 4.656325 31 C 5.594972 1.355356 4.064570 3.683343 3.646875 32 H 8.051896 6.904978 6.651054 4.770898 3.124341 33 H 6.774405 3.368090 4.859958 4.238446 2.133845 34 H 4.139538 4.783930 5.734631 0.973454 3.216815 35 H 2.846541 2.273824 6.228483 3.356640 4.118210 36 H 2.454835 7.222907 10.621083 6.054076 6.856517 37 H 4.433099 8.678373 11.348394 6.563545 7.238667 38 H 6.778872 10.754270 12.659945 7.962190 8.729986 39 H 7.115260 9.728505 9.772168 5.791057 7.435824 40 H 4.914251 7.362853 8.002632 3.636373 5.620028 41 H 6.572548 4.511692 2.587931 2.244650 3.715155 42 H 8.874288 4.501552 2.594514 5.984735 6.037906 43 H 7.356539 2.554680 4.505875 5.763235 5.390857 44 H 4.133834 2.331844 6.137824 3.359711 2.076118 45 H 3.536085 3.864932 6.737808 2.713838 2.043653 46 H 4.210920 4.653890 5.519042 2.609270 5.163147 47 H 3.469671 4.388374 6.610968 3.934996 5.954095 48 H 4.613228 3.479321 4.914872 3.342465 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457748 6.418058 0.000000 9 N 9.114884 11.203586 7.625498 0.000000 10 C 1.319911 1.359459 5.741833 9.892532 0.000000 11 C 2.203863 1.320521 5.641923 11.270510 2.087289 12 C 2.435438 3.601307 3.344724 9.965397 3.472420 13 C 3.303304 4.372495 2.957974 9.973683 4.272758 14 C 4.627373 5.866907 2.475138 10.039001 5.723435 15 C 5.746356 6.874850 3.182904 10.375888 6.757496 16 C 4.744603 6.429261 1.302479 8.885834 6.003439 17 C 6.063128 8.059998 2.305037 7.760480 7.381453 18 C 5.260539 7.368940 1.379567 6.862786 6.565693 19 C 8.190587 10.336714 6.483221 1.159634 9.053889 20 C 5.623857 7.852357 2.463277 5.388114 6.850073 21 C 6.506175 8.760162 3.726223 4.831174 7.694570 22 C 7.214900 9.469890 4.871030 3.508441 8.295407 23 C 7.143216 9.353042 5.080212 2.595390 8.127030 24 C 6.346023 8.504710 4.247561 3.510249 7.326894 25 C 5.535546 7.715305 2.868344 4.833078 6.648074 26 C 4.006482 4.281181 4.423667 11.317548 4.601611 27 C 4.350184 4.329983 5.192403 11.495547 4.677902 28 C 5.415339 4.865876 6.543591 12.811321 5.495176 29 C 6.108823 5.333359 7.212181 13.893688 6.176435 30 C 5.870042 5.289912 6.683888 13.756045 6.118625 31 C 4.887212 4.783452 5.352541 12.532895 5.380501 32 H 2.098875 2.150930 6.372617 9.604349 1.080692 33 H 3.231962 2.147883 6.119682 12.209864 3.147005 34 H 3.242370 4.981891 1.940933 8.135439 4.357412 35 H 5.105780 6.107525 3.316850 10.932714 6.143376 36 H 6.933333 8.957757 3.347534 7.717315 8.240890 37 H 6.868957 9.080742 4.065238 5.634846 8.084235 38 H 8.032352 10.272241 5.828227 3.489524 9.083015 39 H 6.610661 8.651972 4.887953 3.492839 7.467626 40 H 5.150385 7.212430 2.524450 5.647085 6.232820 41 H 4.139019 4.397021 4.943535 10.696289 4.476658 42 H 7.045731 6.041366 8.287062 14.896863 6.985840 43 H 6.668349 5.972382 7.441549 14.663993 6.893664 44 H 3.259716 3.972868 4.039769 10.880194 4.124338 45 H 2.514040 4.193957 2.734321 9.117755 3.749468 46 H 5.639131 6.896838 3.003289 9.652989 6.632614 47 H 6.652389 7.873258 3.486006 10.573368 7.727697 48 H 6.077903 6.861594 4.185705 11.333296 6.940964 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341565 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836567 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967209 2.521453 1.506360 2.487618 17 C 7.216852 4.772954 4.810980 3.917130 4.685166 18 C 6.660104 4.353709 4.258093 3.669365 4.360599 19 C 10.316064 8.894117 8.894564 8.911584 9.277895 20 C 7.360521 5.317579 5.263892 4.932122 5.495775 21 C 8.329502 6.337110 6.494175 6.138176 6.787863 22 C 9.198838 7.409546 7.556975 7.334837 7.902969 23 C 9.201049 7.604562 7.592222 7.529714 7.943121 24 C 8.332499 6.780518 6.574053 6.590290 6.879188 25 C 7.369343 5.594511 5.325811 5.230664 5.568214 26 C 3.217588 2.512080 1.526222 2.538033 3.004596 27 C 3.594287 3.566208 2.532647 3.629439 3.683476 28 C 4.229626 4.701101 3.806254 4.779597 4.687586 29 C 4.541544 5.062634 4.350428 5.133934 5.129485 30 C 4.243710 4.382539 3.848957 4.427864 4.662690 31 C 3.587117 3.107757 2.563075 3.125042 3.627840 32 H 3.130626 4.458665 5.201507 6.632115 7.611721 33 H 1.080525 2.857289 3.530644 4.814854 5.834487 34 H 4.346109 2.647230 1.924677 2.497890 3.087359 35 H 4.881452 2.752517 2.166793 1.092306 2.155049 36 H 8.141567 5.731090 5.870006 4.953892 5.685169 37 H 8.568735 6.484835 6.781992 6.303489 7.067950 38 H 10.027201 8.261953 8.513439 8.264616 8.883902 39 H 8.584792 7.244507 6.919468 7.065962 7.216371 40 H 6.835302 5.128271 4.622242 4.608495 4.788857 41 H 3.891044 3.804666 2.724042 3.871316 3.833893 42 H 5.365182 6.107082 5.433258 6.185852 6.097882 43 H 4.904048 5.065640 4.698152 5.102204 5.376026 44 H 2.740752 1.090564 2.189780 2.811710 4.229967 45 H 3.310522 1.090418 2.180628 2.759275 4.195806 46 H 6.011868 4.217487 2.779040 2.168628 1.091927 47 H 6.795800 4.716811 3.511151 2.172376 1.092462 48 H 5.800219 4.242995 2.824062 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400000 22 C 5.973018 4.411914 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537982 4.938901 3.764605 2.454499 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866599 6.243136 5.750798 10.267271 6.753487 27 C 4.883229 7.243199 6.559688 10.510814 7.371007 28 C 6.139044 8.536735 7.913701 11.847687 8.752719 29 C 6.585594 8.990657 8.553622 12.890563 9.543813 30 C 5.873350 8.211418 7.955667 12.701679 9.082107 31 C 4.526568 6.845379 6.597951 11.457354 7.748652 32 H 6.796883 7.995174 7.091429 8.860838 7.165915 33 H 5.699441 7.612934 7.191132 11.224706 8.043354 34 H 2.465331 4.208093 3.188220 7.078564 3.782469 35 H 2.119892 4.265964 4.328695 9.791871 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939272 37 H 4.822890 2.753925 2.728913 4.585233 2.160664 38 H 6.860234 5.078121 4.649193 2.674221 3.403876 39 H 6.179576 5.875423 4.633396 2.675618 3.403750 40 H 3.776943 4.022119 2.685670 4.594856 2.150317 41 H 4.905702 7.147538 6.289743 9.754635 6.914173 42 H 7.651004 10.058589 9.631643 13.909768 10.615944 43 H 6.516164 8.768620 8.653596 13.591664 9.855015 44 H 3.360060 5.098147 4.953631 9.792530 6.061718 45 H 2.574938 3.925587 3.505194 8.033377 4.421379 46 H 2.772040 4.808920 4.204783 8.592083 5.104839 47 H 2.697994 4.502231 4.416594 9.465943 5.610548 48 H 3.440248 5.717166 5.413432 10.251430 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008935 9.046840 9.005002 7.912180 6.708807 27 C 8.684991 9.588929 9.348338 8.143257 7.066463 28 C 10.068215 10.972507 10.709580 9.484600 8.431905 29 C 10.821544 11.825500 11.689692 10.520376 9.386278 30 C 10.294523 11.398763 11.425349 10.350098 9.126757 31 C 8.937429 10.065867 10.152139 9.127183 7.871701 32 H 7.919873 8.351888 8.078768 7.333211 6.846674 33 H 9.042442 9.998609 10.057710 9.169832 8.123794 34 H 5.100137 5.985510 5.825324 4.715992 3.535720 35 H 6.793242 8.061651 8.386873 7.535408 6.162839 36 H 2.942327 4.261378 5.271729 5.279892 4.280023 37 H 1.084508 2.133702 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142977 1.083572 41 H 8.246938 9.035976 8.663396 7.405618 6.430594 42 H 11.899697 12.892591 12.728960 11.540105 10.427804 43 H 11.020172 12.176573 12.286728 11.258017 10.001999 44 H 6.998791 8.151598 8.473069 7.720528 6.495914 45 H 5.339579 6.428686 6.726405 6.025631 4.851429 46 H 6.463734 7.450392 7.320606 6.160146 4.928921 47 H 6.816356 7.972986 8.115182 7.141698 5.825877 48 H 7.845055 8.947102 8.939454 7.825691 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574473 5.511292 6.296707 7.067091 7.117514 33 H 3.037163 3.513577 3.888591 3.882830 3.446260 34 H 3.197240 3.608348 4.992934 5.876643 5.635546 35 H 2.756839 4.038619 4.997268 5.053576 4.097524 36 H 7.296586 8.318243 9.606650 10.029988 9.206142 37 H 8.305447 9.122015 10.490549 11.129247 10.477952 38 H 10.017951 10.604739 11.989076 12.811820 12.339373 39 H 8.140787 8.187774 9.476533 10.605326 10.576467 40 H 5.904459 6.147506 7.491440 8.494952 8.326482 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747706 3.986255 4.920867 4.979274 4.051862 45 H 3.461145 4.469731 5.690340 6.120151 5.428716 46 H 3.332329 3.678982 4.773068 5.479260 5.251506 47 H 4.011558 4.744175 5.669407 5.993676 5.430007 48 H 2.669588 3.206081 3.958828 4.274837 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419445 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435701 4.992943 4.912397 0.000000 35 H 2.821874 7.126038 4.730010 3.499227 0.000000 36 H 7.842612 8.806710 8.543732 5.247743 5.211170 37 H 9.099064 8.376351 9.216713 5.630110 6.805305 38 H 10.992035 9.096580 10.831981 7.005983 8.928823 39 H 9.429580 7.383600 9.447056 5.001422 8.073497 40 H 7.129138 6.497565 7.548222 2.760985 5.623677 41 H 3.366816 5.165692 4.088618 3.167175 4.521378 42 H 3.386801 7.828380 4.644977 6.929806 6.061190 43 H 2.135332 7.911367 3.972707 6.557250 4.570006 44 H 2.816152 5.159378 2.707779 3.629712 2.568559 45 H 4.111733 4.597307 3.801682 2.534803 3.068147 46 H 4.260628 7.379387 6.166135 2.657939 3.061181 47 H 4.436044 8.580404 6.760007 3.902089 2.514658 48 H 3.080707 7.836356 5.637054 3.751635 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745894 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795570 10.074077 7.347593 5.466957 42 H 11.093996 12.212348 13.883349 11.584474 9.516853 43 H 9.714076 11.119692 13.085291 11.536961 9.243460 44 H 5.988516 7.000841 8.948018 8.245540 6.077313 45 H 4.831411 5.443076 7.240849 6.601216 4.560230 46 H 5.819990 6.901555 8.477859 6.381172 4.040658 47 H 5.394384 7.007795 8.907640 7.552410 5.154202 48 H 6.715051 8.126551 9.938008 8.087101 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468568 5.976012 4.531992 0.000000 45 H 4.538881 7.175204 6.084292 1.772637 0.000000 46 H 3.518186 6.439751 6.086297 4.761946 4.406861 47 H 4.912609 6.913853 6.011024 4.912790 4.850453 48 H 3.563290 5.176656 4.579748 4.426502 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509026408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084494297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000023 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2263 857. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3665 3664. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000059 0.000001082 0.000000681 2 9 0.000000429 0.000001498 0.000001025 3 9 -0.000000824 0.000000176 -0.000000399 4 8 -0.000000114 -0.000000276 -0.000000123 5 7 0.000001031 -0.000000197 0.000000292 6 7 0.000001224 -0.000000907 0.000000101 7 7 0.000001490 -0.000000744 0.000000263 8 7 -0.000000369 0.000000296 -0.000000048 9 7 -0.000000241 -0.000002746 -0.000001690 10 6 0.000001322 -0.000001221 -0.000000071 11 6 0.000001137 -0.000000373 0.000000448 12 6 0.000000744 0.000000217 0.000000498 13 6 -0.000000171 0.000000533 0.000000324 14 6 -0.000000211 0.000001087 0.000000353 15 6 -0.000001301 0.000001184 0.000000134 16 6 -0.000000142 0.000000649 0.000000430 17 6 0.000000006 0.000000543 0.000000347 18 6 -0.000000045 0.000000046 0.000000003 19 6 -0.000000171 -0.000002320 -0.000001415 20 6 -0.000000190 -0.000000493 -0.000000361 21 6 0.000000176 -0.000000738 -0.000000267 22 6 0.000000114 -0.000001231 -0.000000636 23 6 -0.000000116 -0.000001718 -0.000001021 24 6 -0.000000579 -0.000001509 -0.000001219 25 6 -0.000000268 -0.000001054 -0.000000837 26 6 -0.000000124 0.000000704 0.000000220 27 6 -0.000000397 0.000000248 -0.000000151 28 6 -0.000000790 0.000000579 0.000000182 29 6 -0.000000381 0.000001101 0.000000298 30 6 -0.000000033 0.000001400 0.000000799 31 6 -0.000000154 0.000001253 0.000000642 32 1 0.000001537 -0.000001681 -0.000000252 33 1 0.000001266 0.000000248 0.000000662 34 1 -0.000000284 -0.000000203 -0.000000269 35 1 -0.000000179 0.000001342 0.000000714 36 1 0.000000235 0.000000578 0.000000463 37 1 0.000000556 -0.000000428 0.000000026 38 1 0.000000450 -0.000001401 -0.000000580 39 1 -0.000000722 -0.000001873 -0.000001430 40 1 -0.000000704 -0.000000865 -0.000000766 41 1 -0.000000700 -0.000000057 -0.000000345 42 1 -0.000000513 0.000001226 0.000000486 43 1 0.000000050 0.000001847 0.000001108 44 1 0.000000934 0.000000584 0.000000821 45 1 0.000000761 0.000000136 0.000000416 46 1 -0.000001223 0.000000695 -0.000000203 47 1 -0.000001259 0.000001497 0.000000196 48 1 -0.000001200 0.000001287 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002746 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000241 RMS 0.000000060 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= 1.26D-10 DEPred=-1.21D-11 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00236 0.00417 0.00447 0.00620 0.00814 Eigenvalues --- 0.01050 0.01199 0.01425 0.01625 0.01800 Eigenvalues --- 0.01931 0.02040 0.02048 0.02105 0.02140 Eigenvalues --- 0.02158 0.02171 0.02179 0.02204 0.02209 Eigenvalues --- 0.02217 0.02233 0.02240 0.02245 0.02258 Eigenvalues --- 0.02272 0.02291 0.02306 0.02422 0.02489 Eigenvalues --- 0.02811 0.03027 0.03452 0.04027 0.04627 Eigenvalues --- 0.04717 0.04946 0.05336 0.05548 0.05630 Eigenvalues --- 0.05934 0.06240 0.06687 0.07075 0.07171 Eigenvalues --- 0.08249 0.08358 0.09342 0.10039 0.12822 Eigenvalues --- 0.13861 0.15372 0.15798 0.15934 0.15992 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16012 0.16043 0.16226 0.17700 0.18077 Eigenvalues --- 0.18885 0.19627 0.21599 0.21845 0.22141 Eigenvalues --- 0.22916 0.22954 0.23407 0.23832 0.24446 Eigenvalues --- 0.24721 0.24821 0.24860 0.24993 0.25110 Eigenvalues --- 0.25180 0.25666 0.25897 0.26598 0.26858 Eigenvalues --- 0.28574 0.29116 0.30261 0.30623 0.32850 Eigenvalues --- 0.33361 0.33897 0.34259 0.34568 0.34600 Eigenvalues --- 0.34622 0.34903 0.35129 0.35219 0.35387 Eigenvalues --- 0.35474 0.35503 0.35565 0.35581 0.35602 Eigenvalues --- 0.35800 0.35895 0.36055 0.36324 0.37487 Eigenvalues --- 0.38889 0.39417 0.40669 0.42179 0.42571 Eigenvalues --- 0.42759 0.43435 0.45718 0.45868 0.46476 Eigenvalues --- 0.46867 0.47131 0.47186 0.47541 0.47911 Eigenvalues --- 0.48038 0.48825 0.49228 0.50602 0.52376 Eigenvalues --- 0.53173 0.53587 0.53940 0.55638 0.59517 Eigenvalues --- 0.63932 0.67730 1.28371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.96720256D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28756 0.27582 0.16027 0.03532 0.24102 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 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0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24440 0.00000 0.00000 0.00000 0.00000 1.24440 D6 -0.87052 0.00000 0.00000 0.00000 0.00000 -0.87053 D7 -2.97054 0.00000 0.00000 0.00000 0.00000 -2.97055 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06793 0.00000 0.00000 0.00000 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D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000007 0.000004 NO Predicted change in Energy=-6.552795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925963 6.672882 2 9 0 -2.016728 10.808381 2.836421 3 9 0 2.401846 9.484273 -0.008817 4 8 0 1.073550 8.395174 4.459978 5 7 0 1.118796 11.162729 5.088446 6 7 0 2.141148 10.899695 5.933379 7 7 0 2.716600 12.529653 4.474696 8 7 0 -0.509361 7.358204 6.484855 9 7 0 3.786670 4.284844 11.984563 10 6 0 3.070466 11.743895 5.526120 11 6 0 1.482685 12.129624 4.227297 12 6 0 -0.105870 10.394588 5.141459 13 6 0 -0.065419 9.168559 4.188091 14 6 0 -1.363904 8.315536 4.368354 15 6 0 -1.368308 7.099390 3.430984 16 6 0 -1.496640 7.856806 5.797014 17 6 0 -2.208044 7.236942 8.038227 18 6 0 -0.889388 7.009066 7.764264 19 6 0 2.996914 4.748047 11.272890 20 6 0 0.111144 6.432781 8.681740 21 6 0 -0.107149 6.404059 10.064319 22 6 0 0.833380 5.849636 10.917484 23 6 0 2.017875 5.320604 10.392517 24 6 0 2.251790 5.352506 9.013690 25 6 0 1.302020 5.905734 8.169086 26 6 0 0.056823 9.654381 2.746429 27 6 0 1.182321 9.332440 1.990230 28 6 0 1.304656 9.809498 0.695289 29 6 0 0.340836 10.608773 0.103122 30 6 0 -0.787645 10.936450 0.846321 31 6 0 -0.908121 10.458269 2.139712 32 1 0 4.035992 11.799259 6.008394 33 1 0 0.825683 12.505594 3.456240 34 1 0 0.919318 7.960259 5.317110 35 1 0 -2.220487 8.950641 4.131627 36 1 0 -2.756237 7.023434 8.943606 37 1 0 -1.010042 6.833142 10.484827 38 1 0 0.659245 5.832739 11.987176 39 1 0 3.170996 4.943591 8.610111 40 1 0 1.477335 5.927299 7.100008 41 1 0 1.958713 8.715605 2.422267 42 1 0 0.471860 10.964792 -0.911436 43 1 0 -1.573586 11.558400 0.434862 44 1 0 -0.944851 11.045767 4.893655 45 1 0 -0.215937 10.058787 6.173028 46 1 0 -0.485711 6.482538 3.612152 47 1 0 -2.261913 6.493577 3.598119 48 1 0 -1.360928 7.421084 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896677 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652292 4.243739 4.787550 0.000000 5 N 5.466602 3.876686 5.517746 2.838376 0.000000 6 N 5.978014 5.185309 6.114007 3.095690 1.352148 7 N 7.655803 5.296331 5.429116 4.449016 2.190467 8 N 2.553428 5.242800 7.427185 2.771469 4.367524 9 N 9.349801 12.646125 13.145074 8.993065 10.098480 10 C 7.255495 5.830027 6.015686 4.042061 2.082865 11 C 6.608501 3.990754 5.078130 3.763993 1.344945 12 C 4.094839 3.022550 5.800229 2.419319 1.446603 13 C 4.035057 2.885071 4.878637 1.403316 2.487915 14 C 2.848249 2.997878 5.891217 2.440475 3.845626 15 C 3.718697 3.811898 5.633290 2.949670 5.044164 16 C 1.734157 4.212766 7.180147 2.946758 4.274542 17 C 1.718465 6.312731 9.542353 4.991415 5.931348 18 C 2.540033 6.323712 8.796571 4.085673 5.333454 19 C 8.192887 11.534221 12.250014 7.963456 9.106197 20 C 3.986614 7.605358 9.491296 4.753996 6.024909 21 C 4.705210 8.676811 10.828243 6.063598 6.993368 22 C 6.079428 9.900295 11.621304 6.945273 7.892281 23 C 6.761655 10.172920 11.210323 6.748315 7.941785 24 C 6.292602 9.281458 9.924699 5.601997 7.102810 25 C 4.975587 7.967895 8.994090 4.472918 6.095894 26 C 5.262917 2.374748 3.622078 2.357029 2.981265 27 C 6.428711 3.623307 2.346590 2.643852 3.599019 28 C 7.598585 4.076004 1.343637 4.028227 4.600610 29 C 7.839987 3.615090 2.350487 4.941567 5.075977 30 C 6.918811 2.342551 3.607344 4.793813 4.656323 31 C 5.594975 1.355356 4.064570 3.683343 3.646874 32 H 8.051908 6.904975 6.651047 4.770896 3.124341 33 H 6.774412 3.368087 4.859969 4.238453 2.133845 34 H 4.139541 4.783930 5.734632 0.973454 3.216815 35 H 2.846542 2.273823 6.228482 3.356640 4.118209 36 H 2.454835 7.222909 10.621084 6.054078 6.856524 37 H 4.433100 8.678367 11.348394 6.563544 7.238661 38 H 6.778873 10.754263 12.659945 7.962187 8.729975 39 H 7.115260 9.728502 9.772170 5.791054 7.435814 40 H 4.914251 7.362853 8.002635 3.636372 5.620023 41 H 6.572550 4.511692 2.587931 2.244651 3.715156 42 H 8.874289 4.501552 2.594514 5.984736 6.037904 43 H 7.356541 2.554679 4.505875 5.763235 5.390855 44 H 4.133842 2.331842 6.137824 3.359711 2.076118 45 H 3.536095 3.864931 6.737809 2.713840 2.043654 46 H 4.210915 4.653889 5.519041 2.609269 5.163146 47 H 3.469664 4.388374 6.610968 3.934995 5.954095 48 H 4.613225 3.479321 4.914872 3.342465 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457744 6.418056 0.000000 9 N 9.114868 11.203572 7.625498 0.000000 10 C 1.319911 1.359459 5.741830 9.892516 0.000000 11 C 2.203864 1.320521 5.641920 11.270497 2.087289 12 C 2.435439 3.601307 3.344719 9.965386 3.472420 13 C 3.303301 4.372496 2.957972 9.973678 4.272756 14 C 4.627372 5.866907 2.475138 10.039001 5.723434 15 C 5.746353 6.874850 3.182908 10.375894 6.757494 16 C 4.744605 6.429263 1.302479 8.885834 6.003441 17 C 6.063136 8.060004 2.305037 7.760480 7.381462 18 C 5.260540 7.368941 1.379567 6.862786 6.565694 19 C 8.190572 10.336701 6.483221 1.159634 9.053875 20 C 5.623853 7.852354 2.463277 5.388114 6.850069 21 C 6.506170 8.760156 3.726222 4.831173 7.694565 22 C 7.214890 9.469881 4.871029 3.508441 8.295398 23 C 7.143204 9.353032 5.080212 2.595390 8.127019 24 C 6.346011 8.504701 4.247562 3.510249 7.326884 25 C 5.535537 7.715300 2.868345 4.833077 6.648067 26 C 4.006478 4.281180 4.423666 11.317544 4.601607 27 C 4.350180 4.329983 5.192403 11.495545 4.677898 28 C 5.415334 4.865876 6.543591 12.811320 5.495171 29 C 6.108818 5.333357 7.212181 13.893686 6.176430 30 C 5.870037 5.289909 6.683887 13.756041 6.118619 31 C 4.887209 4.783449 5.352540 12.532890 5.380497 32 H 2.098875 2.150930 6.372615 9.604332 1.080692 33 H 3.231962 2.147882 6.119680 12.209852 3.147005 34 H 3.242367 4.981892 1.940933 8.135436 4.357410 35 H 5.105779 6.107524 3.316850 10.932713 6.143375 36 H 6.933344 8.957765 3.347534 7.717314 8.240900 37 H 6.868954 9.080736 4.065237 5.634846 8.084232 38 H 8.032343 10.272230 5.828226 3.489524 9.083006 39 H 6.610647 8.651963 4.887954 3.492839 7.467613 40 H 5.150377 7.212428 2.524452 5.647085 6.232814 41 H 4.139014 4.397024 4.943536 10.696288 4.476655 42 H 7.045726 6.041363 8.287062 14.896861 6.985834 43 H 6.668345 5.972377 7.441548 14.663988 6.893659 44 H 3.259717 3.972867 4.039764 10.880182 4.124338 45 H 2.514042 4.193958 2.734316 9.117742 3.749469 46 H 5.639128 6.896838 3.003294 9.652998 6.632612 47 H 6.652388 7.873258 3.486010 10.573377 7.727696 48 H 6.077901 6.861594 4.185708 11.333303 6.940962 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341566 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836568 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967209 2.521453 1.506360 2.487618 17 C 7.216856 4.772958 4.810982 3.917130 4.685164 18 C 6.660104 4.353707 4.258093 3.669365 4.360601 19 C 10.316052 8.894106 8.894559 8.911584 9.277902 20 C 7.360516 5.317574 5.263890 4.932122 5.495778 21 C 8.329495 6.337103 6.494171 6.138175 6.787867 22 C 9.198828 7.409537 7.556972 7.334836 7.902973 23 C 9.201039 7.604552 7.592219 7.529714 7.943126 24 C 8.332491 6.780510 6.574050 6.590291 6.879194 25 C 7.369338 5.594505 5.325809 5.230665 5.568220 26 C 3.217589 2.512080 1.526222 2.538033 3.004596 27 C 3.594291 3.566208 2.532647 3.629439 3.683476 28 C 4.229629 4.701101 3.806255 4.779597 4.687585 29 C 4.541545 5.062634 4.350429 5.133934 5.129485 30 C 4.243708 4.382538 3.848957 4.427864 4.662690 31 C 3.587115 3.107756 2.563075 3.125042 3.627840 32 H 3.130626 4.458666 5.201505 6.632114 7.611719 33 H 1.080525 2.857290 3.530647 4.814855 5.834491 34 H 4.346111 2.647229 1.924677 2.497891 3.087361 35 H 4.881451 2.752517 2.166794 1.092306 2.155049 36 H 8.141573 5.731095 5.870008 4.953893 5.685166 37 H 8.568728 6.484829 6.781989 6.303488 7.067952 38 H 10.027190 8.261943 8.513435 8.264615 8.883906 39 H 8.584784 7.244499 6.919466 7.065964 7.216378 40 H 6.835300 5.128266 4.622241 4.608497 4.788863 41 H 3.891049 3.804667 2.724043 3.871316 3.833892 42 H 5.365182 6.107082 5.433258 6.185852 6.097882 43 H 4.904044 5.065639 4.698152 5.102204 5.376026 44 H 2.740750 1.090564 2.189779 2.811708 4.229966 45 H 3.310521 1.090418 2.180628 2.759275 4.195807 46 H 6.011869 4.217487 2.779040 2.168628 1.091927 47 H 6.795800 4.716811 3.511151 2.172376 1.092462 48 H 5.800220 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035210 2.503634 3.719976 1.400000 22 C 5.973017 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537983 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756299 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750798 10.267267 6.753486 27 C 4.883230 7.243201 6.559689 10.510812 7.371007 28 C 6.139045 8.536736 7.913701 11.847686 8.752719 29 C 6.585594 8.990659 8.553622 12.890561 9.543812 30 C 5.873350 8.211419 7.955667 12.701675 9.082105 31 C 4.526568 6.845380 6.597950 11.457350 7.748650 32 H 6.796885 7.995183 7.091432 8.860823 7.165912 33 H 5.699442 7.612937 7.191131 11.224696 8.043349 34 H 2.465332 4.208095 3.188220 7.078561 3.782468 35 H 2.119892 4.265964 4.328694 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822889 2.753927 2.728914 4.585233 2.160664 38 H 6.860233 5.078122 4.649193 2.674221 3.403876 39 H 6.179577 5.875422 4.633396 2.675618 3.403750 40 H 3.776945 4.022118 2.685671 4.594856 2.150317 41 H 4.905703 7.147540 6.289745 9.754635 6.914174 42 H 7.651005 10.058590 9.631643 13.909767 10.615944 43 H 6.516163 8.768620 8.653595 13.591659 9.855012 44 H 3.360060 5.098151 4.953628 9.792519 6.061712 45 H 2.574939 3.925592 3.505192 8.033365 4.421372 46 H 2.772040 4.808918 4.204785 8.592092 5.104844 47 H 2.697994 4.502228 4.416596 9.465952 5.610552 48 H 3.440249 5.717165 5.413434 10.251436 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008932 9.046837 9.004999 7.912179 6.708806 27 C 8.684991 9.588928 9.348337 8.143257 7.066464 28 C 10.068214 10.972505 10.709580 9.484600 8.431906 29 C 10.821542 11.825498 11.689690 10.520376 9.386279 30 C 10.294519 11.398759 11.425346 10.350097 9.126757 31 C 8.937425 10.065863 10.152135 9.127181 7.871699 32 H 7.919869 8.351880 8.078757 7.333199 6.846666 33 H 9.042434 9.998599 10.057701 9.169826 8.123791 34 H 5.100136 5.985507 5.825321 4.715990 3.535718 35 H 6.793240 8.061649 8.386872 7.535408 6.162839 36 H 2.942328 4.261379 5.271728 5.279891 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035976 8.663396 7.405619 6.430595 42 H 11.899695 12.892589 12.728958 11.540105 10.427805 43 H 11.020168 12.176568 12.286724 11.258015 10.001998 44 H 6.998783 8.151588 8.473058 7.720519 6.495908 45 H 5.339571 6.428676 6.726394 6.025622 4.851422 46 H 6.463739 7.450398 7.320614 6.160154 4.928928 47 H 6.816360 7.972992 8.115189 7.141706 5.825883 48 H 7.845058 8.947106 8.939459 7.825697 6.543557 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574469 5.511287 6.296700 7.067084 7.117507 33 H 3.037169 3.513586 3.888599 3.882835 3.446262 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756839 4.038620 4.997268 5.053576 4.097524 36 H 7.296588 8.318244 9.606652 10.029989 9.206143 37 H 8.305444 9.122013 10.490548 11.129244 10.477948 38 H 10.017947 10.604737 11.989074 12.811816 12.339368 39 H 8.140786 8.187775 9.476534 10.605327 10.576466 40 H 5.904459 6.147507 7.491443 8.494954 8.326483 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747705 3.986255 4.920866 4.979274 4.051861 45 H 3.461145 4.469732 5.690341 6.120151 5.428715 46 H 3.332328 3.678981 4.773067 5.479260 5.251506 47 H 4.011558 4.744175 5.669407 5.993676 5.430007 48 H 2.669588 3.206081 3.958828 4.274837 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419440 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992941 4.912401 0.000000 35 H 2.821873 7.126037 4.730010 3.499228 0.000000 36 H 7.842614 8.806723 8.543736 5.247744 5.211171 37 H 9.099059 8.376350 9.216704 5.630109 6.805302 38 H 10.992029 9.096572 10.831970 7.005980 8.928820 39 H 9.429578 7.383586 9.447051 5.001420 8.073498 40 H 7.129139 6.497558 7.548222 2.760984 5.623679 41 H 3.366816 5.165687 4.088628 3.167176 4.521378 42 H 3.386801 7.828373 4.644982 6.929807 6.061190 43 H 2.135332 7.911361 3.972706 6.557250 4.570006 44 H 2.816151 5.159379 2.707776 3.629711 2.568557 45 H 4.111732 4.597309 3.801681 2.534802 3.068147 46 H 4.260628 7.379384 6.166139 2.657940 3.061181 47 H 4.436044 8.580402 6.760010 3.902091 2.514659 48 H 3.080708 7.836353 5.637058 3.751638 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727218 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745892 4.297045 4.956069 2.473173 0.000000 41 H 8.223264 8.795570 10.074077 7.347594 5.466959 42 H 11.093997 12.212346 13.883345 11.584475 9.516856 43 H 9.714078 11.119687 13.085285 11.536960 9.243461 44 H 5.988521 7.000833 8.948007 8.245532 6.077309 45 H 4.831418 5.443069 7.240838 6.601206 4.560225 46 H 5.819988 6.901558 8.477865 6.381181 4.040665 47 H 5.394380 7.007798 8.907646 7.552419 5.154209 48 H 6.715049 8.126553 9.938012 8.087109 5.700700 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976012 4.531990 0.000000 45 H 4.538882 7.175204 6.084291 1.772637 0.000000 46 H 3.518185 6.439751 6.086297 4.761945 4.406861 47 H 4.912608 6.913853 6.011024 4.912789 4.850453 48 H 3.563289 5.176656 4.579749 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322653 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510062504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085530413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000012 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2263 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000063 0.000001182 0.000000715 2 9 0.000000327 0.000001540 0.000001038 3 9 -0.000000959 0.000000233 -0.000000281 4 8 -0.000000299 -0.000000073 -0.000000221 5 7 0.000001096 -0.000000445 0.000000297 6 7 0.000001001 -0.000000711 0.000000154 7 7 0.000001485 -0.000000908 0.000000168 8 7 -0.000000234 0.000000085 -0.000000049 9 7 -0.000000196 -0.000002838 -0.000001660 10 6 0.000001392 -0.000001125 -0.000000002 11 6 0.000001254 -0.000000180 0.000000427 12 6 0.000000759 0.000000328 0.000000488 13 6 0.000000001 0.000000372 0.000000296 14 6 -0.000000358 0.000000938 0.000000340 15 6 -0.000001154 0.000001118 0.000000115 16 6 -0.000000247 0.000000714 0.000000329 17 6 0.000000071 0.000000614 0.000000421 18 6 -0.000000091 0.000000063 -0.000000047 19 6 -0.000000304 -0.000002181 -0.000001516 20 6 -0.000000125 -0.000000534 -0.000000398 21 6 0.000000216 -0.000000740 -0.000000254 22 6 0.000000165 -0.000001318 -0.000000662 23 6 -0.000000078 -0.000001778 -0.000001022 24 6 -0.000000504 -0.000001525 -0.000001062 25 6 -0.000000399 -0.000000958 -0.000000782 26 6 -0.000000137 0.000000672 0.000000261 27 6 -0.000000513 0.000000344 -0.000000023 28 6 -0.000000550 0.000000533 -0.000000042 29 6 -0.000000433 0.000001075 0.000000427 30 6 -0.000000106 0.000001391 0.000000764 31 6 -0.000000003 0.000001184 0.000000637 32 1 0.000001514 -0.000001670 -0.000000221 33 1 0.000001238 0.000000159 0.000000641 34 1 -0.000000289 -0.000000214 -0.000000255 35 1 -0.000000131 0.000001329 0.000000714 36 1 0.000000207 0.000000622 0.000000463 37 1 0.000000505 -0.000000439 -0.000000012 38 1 0.000000431 -0.000001455 -0.000000628 39 1 -0.000000759 -0.000001833 -0.000001415 40 1 -0.000000702 -0.000000807 -0.000000796 41 1 -0.000000656 -0.000000069 -0.000000338 42 1 -0.000000504 0.000001215 0.000000453 43 1 0.000000061 0.000001812 0.000001078 44 1 0.000000925 0.000000634 0.000000836 45 1 0.000000822 0.000000094 0.000000419 46 1 -0.000001293 0.000000722 -0.000000205 47 1 -0.000001295 0.000001491 0.000000220 48 1 -0.000001211 0.000001337 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002838 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000277 RMS 0.000000059 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.14D-10 DEPred=-6.55D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00075 0.00397 0.00587 0.00667 0.00778 Eigenvalues --- 0.01125 0.01205 0.01447 0.01639 0.01744 Eigenvalues --- 0.01815 0.01977 0.02080 0.02094 0.02122 Eigenvalues --- 0.02148 0.02171 0.02172 0.02204 0.02210 Eigenvalues --- 0.02217 0.02231 0.02235 0.02243 0.02249 Eigenvalues --- 0.02265 0.02278 0.02308 0.02406 0.02474 Eigenvalues --- 0.02521 0.03067 0.03492 0.04411 0.04478 Eigenvalues --- 0.04993 0.05223 0.05524 0.05559 0.05645 Eigenvalues --- 0.06035 0.06180 0.06653 0.07218 0.07699 Eigenvalues --- 0.08244 0.08788 0.09188 0.09614 0.12407 Eigenvalues --- 0.14164 0.15482 0.15890 0.15921 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16016 0.16041 0.16178 0.18208 0.18922 Eigenvalues --- 0.19159 0.19552 0.21305 0.21883 0.22295 Eigenvalues --- 0.22833 0.22949 0.23347 0.23881 0.24397 Eigenvalues --- 0.24510 0.24732 0.24985 0.25034 0.25112 Eigenvalues --- 0.25413 0.25763 0.25978 0.26658 0.27193 Eigenvalues --- 0.28913 0.29108 0.30166 0.30540 0.30916 Eigenvalues --- 0.32976 0.33415 0.33962 0.34587 0.34609 Eigenvalues --- 0.34797 0.34838 0.35003 0.35216 0.35413 Eigenvalues --- 0.35475 0.35504 0.35559 0.35571 0.35603 Eigenvalues --- 0.35891 0.35966 0.36090 0.36297 0.37167 Eigenvalues --- 0.38567 0.39792 0.40321 0.41632 0.42650 Eigenvalues --- 0.43024 0.43685 0.45096 0.45880 0.46679 Eigenvalues --- 0.46869 0.46995 0.47388 0.47518 0.48029 Eigenvalues --- 0.48077 0.48784 0.49495 0.50477 0.52325 Eigenvalues --- 0.53004 0.53680 0.53894 0.55681 0.59544 Eigenvalues --- 0.63899 0.67911 1.27960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.41488062D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43403 0.51466 0.17911 0.02833 -0.15612 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.784932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925966 6.672884 2 9 0 -2.016730 10.808378 2.836418 3 9 0 2.401847 9.484273 -0.008816 4 8 0 1.073549 8.395177 4.459980 5 7 0 1.118795 11.162730 5.088446 6 7 0 2.141141 10.899700 5.933388 7 7 0 2.716604 12.529649 4.474699 8 7 0 -0.509361 7.358205 6.484855 9 7 0 3.786671 4.284839 11.984559 10 6 0 3.070462 11.743896 5.526130 11 6 0 1.482690 12.129619 4.227294 12 6 0 -0.105873 10.394591 5.141457 13 6 0 -0.065420 9.168561 4.188091 14 6 0 -1.363904 8.315537 4.368354 15 6 0 -1.368307 7.099390 3.430986 16 6 0 -1.496641 7.856807 5.797014 17 6 0 -2.208043 7.236945 8.038229 18 6 0 -0.889387 7.009067 7.764265 19 6 0 2.996915 4.748044 11.272886 20 6 0 0.111145 6.432782 8.681740 21 6 0 -0.107147 6.404059 10.064319 22 6 0 0.833383 5.849635 10.917482 23 6 0 2.017876 5.320602 10.392515 24 6 0 2.251790 5.352505 9.013688 25 6 0 1.302020 5.905734 8.169085 26 6 0 0.056822 9.654381 2.746429 27 6 0 1.182321 9.332440 1.990230 28 6 0 1.304656 9.809497 0.695289 29 6 0 0.340836 10.608771 0.103120 30 6 0 -0.787646 10.936447 0.846319 31 6 0 -0.908123 10.458267 2.139710 32 1 0 4.035986 11.799263 6.008409 33 1 0 0.825693 12.505586 3.456231 34 1 0 0.919317 7.960262 5.317112 35 1 0 -2.220488 8.950641 4.131626 36 1 0 -2.756236 7.023437 8.943608 37 1 0 -1.010039 6.833143 10.484828 38 1 0 0.659248 5.832738 11.987175 39 1 0 3.170996 4.943589 8.610108 40 1 0 1.477333 5.927299 7.100006 41 1 0 1.958713 8.715607 2.422268 42 1 0 0.471860 10.964789 -0.911438 43 1 0 -1.573587 11.558396 0.434859 44 1 0 -0.944852 11.045770 4.893649 45 1 0 -0.215944 10.058792 6.173027 46 1 0 -0.485710 6.482539 3.612154 47 1 0 -2.261912 6.493577 3.598121 48 1 0 -1.360928 7.421084 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466600 3.876689 5.517747 2.838374 0.000000 6 N 5.978008 5.185312 6.114016 3.095693 1.352148 7 N 7.655801 5.296337 5.429116 4.449011 2.190467 8 N 2.553428 5.242801 7.427184 2.771468 4.367524 9 N 9.349801 12.646127 13.145071 8.993064 10.098482 10 C 7.255489 5.830032 6.015694 4.042061 2.082865 11 C 6.608501 3.990760 5.078124 3.763987 1.344945 12 C 4.094838 3.022550 5.800229 2.419319 1.446603 13 C 4.035057 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997878 5.891218 2.440475 3.845626 15 C 3.718698 3.811897 5.633291 2.949671 5.044164 16 C 1.734157 4.212766 7.180147 2.946757 4.274541 17 C 1.718465 6.312732 9.542353 4.991414 5.931346 18 C 2.540033 6.323713 8.796570 4.085672 5.333453 19 C 8.192887 11.534223 12.250011 7.963455 9.106198 20 C 3.986614 7.605359 9.491294 4.753995 6.024909 21 C 4.705210 8.676814 10.828241 6.063597 6.993368 22 C 6.079428 9.900297 11.621302 6.945272 7.892281 23 C 6.761656 10.172922 11.210320 6.748314 7.941785 24 C 6.292602 9.281459 9.924696 5.601996 7.102811 25 C 4.975587 7.967896 8.994088 4.472917 6.095894 26 C 5.262918 2.374748 3.622078 2.357029 2.981267 27 C 6.428712 3.623307 2.346590 2.643853 3.599019 28 C 7.598585 4.076004 1.343637 4.028227 4.600611 29 C 7.839988 3.615090 2.350487 4.941568 5.075979 30 C 6.918812 2.342551 3.607344 4.793814 4.656325 31 C 5.594975 1.355356 4.064570 3.683343 3.646876 32 H 8.051901 6.904980 6.651059 4.770897 3.124341 33 H 6.774415 3.368094 4.859953 4.238444 2.133846 34 H 4.139539 4.783930 5.734633 0.973454 3.216812 35 H 2.846542 2.273823 6.228483 3.356641 4.118210 36 H 2.454835 7.222910 10.621084 6.054077 6.856521 37 H 4.433101 8.678370 11.348393 6.563542 7.238660 38 H 6.778873 10.754265 12.659943 7.962186 8.729975 39 H 7.115260 9.728502 9.772167 5.791054 7.435816 40 H 4.914251 7.362853 8.002633 3.636372 5.620023 41 H 6.572550 4.511692 2.587931 2.244651 3.715156 42 H 8.874290 4.501552 2.594514 5.984736 6.037907 43 H 7.356542 2.554679 4.505875 5.763236 5.390858 44 H 4.133844 2.331840 6.137820 3.359711 2.076118 45 H 3.536091 3.864929 6.737810 2.713842 2.043654 46 H 4.210916 4.653888 5.519041 2.609269 5.163145 47 H 3.469666 4.388373 6.610968 3.934995 5.954095 48 H 4.613226 3.479320 4.914872 3.342466 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457742 6.418053 0.000000 9 N 9.114868 11.203568 7.625497 0.000000 10 C 1.319911 1.359459 5.741827 9.892513 0.000000 11 C 2.203864 1.320521 5.641919 11.270495 2.087289 12 C 2.435439 3.601307 3.344721 9.965390 3.472420 13 C 3.303304 4.372495 2.957972 9.973679 4.272758 14 C 4.627372 5.866907 2.475138 10.039001 5.723434 15 C 5.746355 6.874849 3.182907 10.375891 6.757495 16 C 4.744602 6.429261 1.302479 8.885834 6.003438 17 C 6.063129 8.060000 2.305037 7.760480 7.381455 18 C 5.260535 7.368937 1.379567 6.862786 6.565688 19 C 8.190572 10.336697 6.483221 1.159634 9.053871 20 C 5.623849 7.852349 2.463277 5.388114 6.850063 21 C 6.506164 8.760152 3.726222 4.831173 7.694558 22 C 7.214886 9.469876 4.871029 3.508441 8.295392 23 C 7.143202 9.353027 5.080212 2.595390 8.127014 24 C 6.346012 8.504697 4.247562 3.510249 7.326880 25 C 5.535536 7.715295 2.868344 4.833078 6.648063 26 C 4.006484 4.281182 4.423666 11.317545 4.601613 27 C 4.350187 4.329983 5.192403 11.495544 4.677904 28 C 5.415342 4.865877 6.543591 12.811318 5.495179 29 C 6.108826 5.333361 7.212181 13.893685 6.176439 30 C 5.870044 5.289915 6.683888 13.756041 6.118627 31 C 4.887214 4.783454 5.352540 12.532891 5.380503 32 H 2.098875 2.150930 6.372611 9.604327 1.080692 33 H 3.231962 2.147882 6.119679 12.209851 3.147005 34 H 3.242367 4.981886 1.940932 8.135436 4.357408 35 H 5.105780 6.107526 3.316850 10.932713 6.143376 36 H 6.933335 8.957761 3.347534 7.717314 8.240892 37 H 6.868947 9.080732 4.065237 5.634845 8.084224 38 H 8.032338 10.272226 5.828226 3.489524 9.082998 39 H 6.610650 8.651958 4.887954 3.492839 7.467611 40 H 5.150379 7.212423 2.524452 5.647085 6.232812 41 H 4.139022 4.397020 4.943535 10.696286 4.476659 42 H 7.045734 6.041368 8.287062 14.896860 6.985844 43 H 6.668351 5.972385 7.441548 14.663989 6.893667 44 H 3.259716 3.972867 4.039768 10.880189 4.124338 45 H 2.514041 4.193958 2.734319 9.117750 3.749468 46 H 5.639130 6.896835 3.003292 9.652994 6.632612 47 H 6.652388 7.873257 3.486008 10.573374 7.727696 48 H 6.077904 6.861594 4.185707 11.333300 6.940965 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341564 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836566 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967210 2.521453 1.506360 2.487618 17 C 7.216855 4.772959 4.810981 3.917131 4.685165 18 C 6.660102 4.353709 4.258093 3.669365 4.360600 19 C 10.316051 8.894111 8.894560 8.911583 9.277899 20 C 7.360514 5.317577 5.263890 4.932122 5.495777 21 C 8.329494 6.337106 6.494172 6.138176 6.787866 22 C 9.198827 7.409540 7.556972 7.334836 7.902971 23 C 9.201037 7.604556 7.592219 7.529713 7.943124 24 C 8.332488 6.780514 6.574050 6.590290 6.879191 25 C 7.369336 5.594508 5.325809 5.230665 5.568217 26 C 3.217587 2.512079 1.526222 2.538033 3.004595 27 C 3.594286 3.566208 2.532647 3.629439 3.683476 28 C 4.229625 4.701100 3.806255 4.779597 4.687585 29 C 4.541544 5.062634 4.350429 5.133935 5.129485 30 C 4.243711 4.382538 3.848957 4.427864 4.662690 31 C 3.587118 3.107756 2.563075 3.125042 3.627839 32 H 3.130626 4.458666 5.201507 6.632114 7.611721 33 H 1.080525 2.857290 3.530643 4.814854 5.834486 34 H 4.346105 2.647229 1.924677 2.497891 3.087361 35 H 4.881453 2.752517 2.166794 1.092306 2.155049 36 H 8.141573 5.731095 5.870008 4.953893 5.685167 37 H 8.568727 6.484831 6.781990 6.303488 7.067951 38 H 10.027189 8.261947 8.513435 8.264615 8.883905 39 H 8.584781 7.244503 6.919466 7.065963 7.216374 40 H 6.835296 5.128269 4.622242 4.608496 4.788860 41 H 3.891041 3.804667 2.724043 3.871317 3.833893 42 H 5.365182 6.107081 5.433258 6.185853 6.097882 43 H 4.904049 5.065639 4.698152 5.102204 5.376025 44 H 2.740752 1.090564 2.189778 2.811710 4.229966 45 H 3.310522 1.090418 2.180628 2.759274 4.195806 46 H 6.011865 4.217487 2.779039 2.168628 1.091927 47 H 6.795799 4.716811 3.511151 2.172376 1.092462 48 H 5.800218 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035211 2.503634 3.719976 1.400000 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243138 5.750798 10.267267 6.753486 27 C 4.883230 7.243201 6.559688 10.510811 7.371006 28 C 6.139045 8.536736 7.913701 11.847684 8.752718 29 C 6.585595 8.990659 8.553622 12.890560 9.543812 30 C 5.873350 8.211420 7.955667 12.701675 9.082106 31 C 4.526569 6.845381 6.597950 11.457351 7.748651 32 H 6.796881 7.995174 7.091424 8.860817 7.165904 33 H 5.699443 7.612939 7.191132 11.224695 8.043349 34 H 2.465332 4.208093 3.188219 7.078560 3.782467 35 H 2.119892 4.265964 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753927 2.728914 4.585233 2.160665 38 H 6.860233 5.078123 4.649193 2.674221 3.403876 39 H 6.179576 5.875422 4.633396 2.675618 3.403750 40 H 3.776944 4.022118 2.685671 4.594856 2.150317 41 H 4.905703 7.147539 6.289744 9.754633 6.914172 42 H 7.651005 10.058590 9.631643 13.909765 10.615943 43 H 6.516164 8.768621 8.653595 13.591660 9.855013 44 H 3.360063 5.098155 4.953633 9.792526 6.061717 45 H 2.574938 3.925591 3.505194 8.033373 4.421377 46 H 2.772040 4.808919 4.204784 8.592088 5.104842 47 H 2.697994 4.502228 4.416595 9.465948 5.610550 48 H 3.440249 5.717165 5.413433 10.251434 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008932 9.046837 9.004999 7.912178 6.708806 27 C 8.684990 9.588927 9.348336 8.143255 7.066462 28 C 10.068214 10.972504 10.709578 9.484599 8.431904 29 C 10.821542 11.825498 11.689689 10.520375 9.386278 30 C 10.294520 11.398760 11.425346 10.350097 9.126756 31 C 8.937426 10.065864 10.152136 9.127181 7.871699 32 H 7.919859 8.351870 8.078750 7.333195 6.846662 33 H 9.042436 9.998600 10.057700 9.169823 8.123788 34 H 5.100134 5.985506 5.825320 4.715990 3.535718 35 H 6.793241 8.061650 8.386873 7.535408 6.162839 36 H 2.942328 4.261379 5.271728 5.279891 4.280022 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246937 9.035974 8.663394 7.405617 6.430593 42 H 11.899695 12.892589 12.728957 11.540104 10.427804 43 H 11.020169 12.176570 12.286724 11.258015 10.001997 44 H 6.998790 8.151595 8.473065 7.720525 6.495913 45 H 5.339575 6.428682 6.726401 6.025629 4.851428 46 H 6.463737 7.450396 7.320610 6.160150 4.928925 47 H 6.816359 7.972990 8.115186 7.141703 5.825880 48 H 7.845057 8.947104 8.939457 7.825694 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574475 5.511296 6.296712 7.067095 7.117517 33 H 3.037161 3.513573 3.888586 3.882827 3.446259 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053577 4.097525 36 H 7.296588 8.318244 9.606652 10.029990 9.206144 37 H 8.305444 9.122013 10.490548 11.129245 10.477949 38 H 10.017948 10.604736 11.989073 12.811816 12.339369 39 H 8.140785 8.187773 9.476532 10.605325 10.576465 40 H 5.904459 6.147506 7.491441 8.494952 8.326482 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986252 4.920863 4.979270 4.051857 45 H 3.461145 4.469733 5.690342 6.120151 5.428714 46 H 3.332327 3.678981 4.773067 5.479260 5.251505 47 H 4.011558 4.744175 5.669407 5.993676 5.430007 48 H 2.669588 3.206081 3.958828 4.274837 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419448 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435701 4.992939 4.912393 0.000000 35 H 2.821874 7.126038 4.730012 3.499228 0.000000 36 H 7.842615 8.806712 8.543739 5.247743 5.211171 37 H 9.099061 8.376338 9.216708 5.630107 6.805303 38 H 10.992031 9.096561 10.831972 7.005979 8.928821 39 H 9.429578 7.383584 9.447047 5.001420 8.073497 40 H 7.129138 6.497557 7.548218 2.760984 5.623678 41 H 3.366816 5.165695 4.088612 3.167177 4.521379 42 H 3.386801 7.828385 4.644974 6.929807 6.061191 43 H 2.135332 7.911371 3.972707 6.557250 4.570006 44 H 2.816148 5.159379 2.707779 3.629712 2.568559 45 H 4.111731 4.597308 3.801682 2.534805 3.068145 46 H 4.260627 7.379385 6.166132 2.657941 3.061181 47 H 4.436043 8.580403 6.760007 3.902091 2.514658 48 H 3.080707 7.836358 5.637053 3.751638 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727219 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745892 4.297045 4.956070 2.473173 0.000000 41 H 8.223263 8.795569 10.074075 7.347592 5.466957 42 H 11.093998 12.212346 13.883345 11.584473 9.516854 43 H 9.714079 11.119689 13.085286 11.536960 9.243460 44 H 5.988526 7.000840 8.948014 8.245538 6.077314 45 H 4.831417 5.443072 7.240844 6.601214 4.560232 46 H 5.819988 6.901557 8.477862 6.381176 4.040661 47 H 5.394381 7.007798 8.907644 7.552414 5.154205 48 H 6.715050 8.126553 9.938010 8.087105 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976008 4.531987 0.000000 45 H 4.538884 7.175203 6.084289 1.772636 0.000000 46 H 3.518185 6.439751 6.086296 4.761945 4.406862 47 H 4.912609 6.913853 6.011024 4.912790 4.850453 48 H 3.563290 5.176657 4.579749 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509972968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085440866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3458 3382. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000063 0.000001152 0.000000715 2 9 0.000000327 0.000001554 0.000001048 3 9 -0.000000948 0.000000210 -0.000000305 4 8 -0.000000278 -0.000000021 -0.000000288 5 7 0.000001037 -0.000000401 0.000000416 6 7 0.000001070 -0.000000883 -0.000000063 7 7 0.000001552 -0.000000807 0.000000264 8 7 -0.000000192 0.000000188 -0.000000054 9 7 -0.000000157 -0.000002809 -0.000001625 10 6 0.000001417 -0.000001157 -0.000000079 11 6 0.000001129 -0.000000158 0.000000542 12 6 0.000000804 0.000000356 0.000000413 13 6 -0.000000036 0.000000342 0.000000304 14 6 -0.000000312 0.000000968 0.000000338 15 6 -0.000001142 0.000001075 0.000000115 16 6 -0.000000263 0.000000687 0.000000314 17 6 0.000000077 0.000000548 0.000000376 18 6 -0.000000120 0.000000060 -0.000000001 19 6 -0.000000425 -0.000002150 -0.000001628 20 6 -0.000000128 -0.000000551 -0.000000390 21 6 0.000000229 -0.000000740 -0.000000254 22 6 0.000000271 -0.000001363 -0.000000687 23 6 -0.000000048 -0.000001779 -0.000000957 24 6 -0.000000507 -0.000001509 -0.000000998 25 6 -0.000000401 -0.000000981 -0.000000762 26 6 -0.000000150 0.000000646 0.000000246 27 6 -0.000000551 0.000000330 0.000000000 28 6 -0.000000591 0.000000550 -0.000000031 29 6 -0.000000410 0.000001071 0.000000449 30 6 -0.000000094 0.000001416 0.000000754 31 6 0.000000034 0.000001172 0.000000666 32 1 0.000001528 -0.000001711 -0.000000252 33 1 0.000001191 0.000000231 0.000000684 34 1 -0.000000307 -0.000000246 -0.000000224 35 1 -0.000000116 0.000001347 0.000000718 36 1 0.000000194 0.000000611 0.000000459 37 1 0.000000474 -0.000000438 -0.000000021 38 1 0.000000422 -0.000001446 -0.000000654 39 1 -0.000000777 -0.000001814 -0.000001415 40 1 -0.000000704 -0.000000805 -0.000000813 41 1 -0.000000662 -0.000000095 -0.000000347 42 1 -0.000000498 0.000001219 0.000000450 43 1 0.000000069 0.000001829 0.000001081 44 1 0.000000915 0.000000650 0.000000873 45 1 0.000000850 0.000000079 0.000000410 46 1 -0.000001317 0.000000739 -0.000000204 47 1 -0.000001308 0.000001483 0.000000225 48 1 -0.000001214 0.000001352 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002809 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000262 RMS 0.000000055 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -9.00D-11 DEPred=-4.78D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00123 0.00283 0.00601 0.00609 0.00917 Eigenvalues --- 0.01111 0.01188 0.01463 0.01667 0.01787 Eigenvalues --- 0.01844 0.01963 0.02061 0.02106 0.02113 Eigenvalues --- 0.02156 0.02170 0.02177 0.02202 0.02212 Eigenvalues --- 0.02213 0.02221 0.02243 0.02253 0.02257 Eigenvalues --- 0.02269 0.02279 0.02288 0.02333 0.02495 Eigenvalues --- 0.02569 0.03324 0.03624 0.04429 0.04903 Eigenvalues --- 0.04931 0.05248 0.05500 0.05601 0.05807 Eigenvalues --- 0.06117 0.06473 0.06829 0.07261 0.07996 Eigenvalues --- 0.08241 0.09413 0.09873 0.10052 0.12597 Eigenvalues --- 0.14065 0.14914 0.15701 0.15912 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16022 0.16039 0.16132 0.17952 0.18609 Eigenvalues --- 0.18885 0.20599 0.21747 0.21877 0.22202 Eigenvalues --- 0.22897 0.22946 0.23372 0.23622 0.24026 Eigenvalues --- 0.24594 0.24818 0.24969 0.24994 0.25195 Eigenvalues --- 0.25505 0.25841 0.26938 0.27249 0.28141 Eigenvalues --- 0.28808 0.29664 0.30065 0.30488 0.31103 Eigenvalues --- 0.33063 0.33564 0.34160 0.34355 0.34632 Eigenvalues --- 0.34641 0.34840 0.34976 0.35188 0.35468 Eigenvalues --- 0.35473 0.35505 0.35519 0.35567 0.35605 Eigenvalues --- 0.35630 0.35895 0.36065 0.36413 0.36921 Eigenvalues --- 0.38726 0.39970 0.40597 0.41565 0.42643 Eigenvalues --- 0.42972 0.43748 0.45774 0.45856 0.46580 Eigenvalues --- 0.46842 0.46917 0.47412 0.47588 0.47734 Eigenvalues --- 0.48083 0.48431 0.48990 0.50674 0.52207 Eigenvalues --- 0.53080 0.53616 0.53810 0.55826 0.59579 Eigenvalues --- 0.63848 0.67857 1.27463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.58077658D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.46311 0.36622 0.11006 -0.01764 0.07825 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.996264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925966 6.672884 2 9 0 -2.016728 10.808381 2.836420 3 9 0 2.401844 9.484269 -0.008819 4 8 0 1.073550 8.395175 4.459979 5 7 0 1.118796 11.162730 5.088446 6 7 0 2.141144 10.899698 5.933385 7 7 0 2.716601 12.529652 4.474700 8 7 0 -0.509361 7.358204 6.484855 9 7 0 3.786670 4.284840 11.984561 10 6 0 3.070463 11.743898 5.526128 11 6 0 1.482688 12.129622 4.227297 12 6 0 -0.105871 10.394589 5.141459 13 6 0 -0.065419 9.168560 4.188090 14 6 0 -1.363904 8.315536 4.368354 15 6 0 -1.368307 7.099390 3.430985 16 6 0 -1.496641 7.856806 5.797014 17 6 0 -2.208043 7.236945 8.038229 18 6 0 -0.889387 7.009067 7.764264 19 6 0 2.996914 4.748045 11.272887 20 6 0 0.111145 6.432782 8.681739 21 6 0 -0.107148 6.404058 10.064319 22 6 0 0.833381 5.849635 10.917483 23 6 0 2.017875 5.320603 10.392516 24 6 0 2.251790 5.352506 9.013689 25 6 0 1.302020 5.905735 8.169085 26 6 0 0.056823 9.654381 2.746429 27 6 0 1.182320 9.332438 1.990229 28 6 0 1.304655 9.809496 0.695287 29 6 0 0.340835 10.608771 0.103120 30 6 0 -0.787645 10.936449 0.846320 31 6 0 -0.908122 10.458269 2.139711 32 1 0 4.035987 11.799264 6.008405 33 1 0 0.825689 12.505590 3.456236 34 1 0 0.919317 7.960259 5.317110 35 1 0 -2.220487 8.950640 4.131626 36 1 0 -2.756236 7.023439 8.943608 37 1 0 -1.010041 6.833142 10.484827 38 1 0 0.659246 5.832737 11.987175 39 1 0 3.170997 4.943591 8.610109 40 1 0 1.477335 5.927301 7.100007 41 1 0 1.958712 8.715603 2.422266 42 1 0 0.471859 10.964789 -0.911438 43 1 0 -1.573586 11.558399 0.434861 44 1 0 -0.944852 11.045768 4.893653 45 1 0 -0.215939 10.058789 6.173027 46 1 0 -0.485710 6.482539 3.612153 47 1 0 -2.261911 6.493576 3.598120 48 1 0 -1.360927 7.421083 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896677 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466600 3.876686 5.517749 2.838375 0.000000 6 N 5.978010 5.185309 6.114016 3.095693 1.352148 7 N 7.655800 5.296333 5.429123 4.449015 2.190467 8 N 2.553428 5.242800 7.427184 2.771469 4.367524 9 N 9.349800 12.646125 13.145073 8.993064 10.098480 10 C 7.255491 5.830028 6.015697 4.042063 2.082865 11 C 6.608499 3.990755 5.078132 3.763991 1.344945 12 C 4.094837 3.022549 5.800230 2.419318 1.446603 13 C 4.035057 2.885071 4.878638 1.403316 2.487915 14 C 2.848249 2.997878 5.891216 2.440475 3.845626 15 C 3.718699 3.811899 5.633288 2.949670 5.044164 16 C 1.734157 4.212766 7.180147 2.946758 4.274541 17 C 1.718465 6.312731 9.542353 4.991415 5.931345 18 C 2.540033 6.323712 8.796570 4.085673 5.333452 19 C 8.192887 11.534221 12.250013 7.963455 9.106197 20 C 3.986614 7.605358 9.491295 4.753996 6.024908 21 C 4.705210 8.676812 10.828242 6.063598 6.993368 22 C 6.079428 9.900296 11.621304 6.945273 7.892281 23 C 6.761655 10.172921 11.210322 6.748314 7.941784 24 C 6.292602 9.281458 9.924698 5.601996 7.102809 25 C 4.975587 7.967895 8.994089 4.472917 6.095892 26 C 5.262917 2.374748 3.622078 2.357030 2.981267 27 C 6.428711 3.623307 2.346590 2.643853 3.599021 28 C 7.598584 4.076004 1.343637 4.028227 4.600612 29 C 7.839987 3.615090 2.350487 4.941568 5.075980 30 C 6.918811 2.342551 3.607344 4.793814 4.656324 31 C 5.594974 1.355356 4.064570 3.683343 3.646875 32 H 8.051903 6.904977 6.651061 4.770899 3.124341 33 H 6.774412 3.368089 4.859964 4.238448 2.133846 34 H 4.139540 4.783929 5.734632 0.973454 3.216814 35 H 2.846542 2.273824 6.228481 3.356641 4.118210 36 H 2.454835 7.222908 10.621084 6.054077 6.856520 37 H 4.433100 8.678369 11.348394 6.563543 7.238661 38 H 6.778873 10.754264 12.659945 7.962187 8.729975 39 H 7.115260 9.728501 9.772168 5.791053 7.435813 40 H 4.914252 7.362852 8.002634 3.636371 5.620021 41 H 6.572549 4.511692 2.587931 2.244651 3.715159 42 H 8.874289 4.501552 2.594514 5.984736 6.037907 43 H 7.356541 2.554679 4.505875 5.763236 5.390856 44 H 4.133841 2.331840 6.137824 3.359711 2.076118 45 H 3.536092 3.864929 6.737810 2.713840 2.043654 46 H 4.210917 4.653890 5.519039 2.609268 5.163145 47 H 3.469667 4.388376 6.610965 3.934995 5.954095 48 H 4.613226 3.479323 4.914869 3.342465 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457744 6.418055 0.000000 9 N 9.114868 11.203570 7.625497 0.000000 10 C 1.319911 1.359459 5.741830 9.892515 0.000000 11 C 2.203864 1.320521 5.641920 11.270496 2.087289 12 C 2.435439 3.601307 3.344720 9.965388 3.472420 13 C 3.303304 4.372496 2.957972 9.973678 4.272758 14 C 4.627373 5.866908 2.475137 10.039000 5.723435 15 C 5.746355 6.874850 3.182906 10.375892 6.757496 16 C 4.744604 6.429262 1.302479 8.885834 6.003440 17 C 6.063131 8.060000 2.305037 7.760480 7.381456 18 C 5.260537 7.368938 1.379567 6.862785 6.565690 19 C 8.190572 10.336699 6.483221 1.159634 9.053873 20 C 5.623850 7.852351 2.463277 5.388114 6.850066 21 C 6.506167 8.760154 3.726222 4.831173 7.694561 22 C 7.214888 9.469878 4.871029 3.508440 8.295395 23 C 7.143203 9.353029 5.080212 2.595389 8.127016 24 C 6.346011 8.504698 4.247562 3.510249 7.326881 25 C 5.535536 7.715297 2.868345 4.833077 6.648064 26 C 4.006483 4.281183 4.423666 11.317545 4.601612 27 C 4.350187 4.329988 5.192403 11.495545 4.677906 28 C 5.415342 4.865882 6.543591 12.811320 5.495181 29 C 6.108825 5.333363 7.212181 13.893686 6.176438 30 C 5.870042 5.289913 6.683887 13.756041 6.118625 31 C 4.887212 4.783452 5.352540 12.532891 5.380501 32 H 2.098875 2.150930 6.372614 9.604330 1.080692 33 H 3.231962 2.147882 6.119679 12.209851 3.147005 34 H 3.242369 4.981891 1.940933 8.135436 4.357412 35 H 5.105780 6.107526 3.316850 10.932713 6.143376 36 H 6.933337 8.957760 3.347534 7.717314 8.240893 37 H 6.868950 9.080734 4.065237 5.634845 8.084228 38 H 8.032340 10.272228 5.828226 3.489523 9.083002 39 H 6.610647 8.651960 4.887954 3.492839 7.467611 40 H 5.150377 7.212424 2.524452 5.647085 6.232812 41 H 4.139023 4.397028 4.943535 10.696288 4.476663 42 H 7.045733 6.041370 8.287062 14.896861 6.985843 43 H 6.668349 5.972381 7.441548 14.663988 6.893663 44 H 3.259716 3.972867 4.039765 10.880184 4.124338 45 H 2.514041 4.193957 2.734317 9.117745 3.749468 46 H 5.639129 6.896837 3.003292 9.652995 6.632613 47 H 6.652389 7.873258 3.486008 10.573374 7.727697 48 H 6.077904 6.861596 4.185707 11.333300 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341566 1.553607 0.000000 14 C 4.761327 2.550058 1.564035 0.000000 15 C 5.836568 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967210 2.521453 1.506360 2.487618 17 C 7.216854 4.772957 4.810981 3.917131 4.685165 18 C 6.660102 4.353707 4.258093 3.669365 4.360600 19 C 10.316051 8.894108 8.894559 8.911583 9.277899 20 C 7.360515 5.317574 5.263890 4.932122 5.495777 21 C 8.329495 6.337104 6.494172 6.138176 6.787866 22 C 9.198827 7.409538 7.556972 7.334836 7.902972 23 C 9.201037 7.604553 7.592218 7.529713 7.943124 24 C 8.332488 6.780511 6.574049 6.590290 6.879192 25 C 7.369336 5.594505 5.325809 5.230665 5.568218 26 C 3.217589 2.512080 1.526222 2.538033 3.004595 27 C 3.594292 3.566209 2.532647 3.629438 3.683474 28 C 4.229631 4.701102 3.806255 4.779596 4.687584 29 C 4.541547 5.062635 4.350429 5.133934 5.129484 30 C 4.243711 4.382538 3.848957 4.427864 4.662690 31 C 3.587117 3.107756 2.563075 3.125042 3.627841 32 H 3.130626 4.458666 5.201508 6.632115 7.611722 33 H 1.080525 2.857290 3.530645 4.814855 5.834489 34 H 4.346109 2.647229 1.924677 2.497891 3.087359 35 H 4.881453 2.752517 2.166794 1.092306 2.155049 36 H 8.141571 5.731093 5.870008 4.953893 5.685168 37 H 8.568728 6.484830 6.781990 6.303488 7.067951 38 H 10.027189 8.261945 8.513435 8.264615 8.883905 39 H 8.584781 7.244500 6.919465 7.065963 7.216376 40 H 6.835297 5.128266 4.622240 4.608496 4.788861 41 H 3.891049 3.804668 2.724043 3.871316 3.833890 42 H 5.365185 6.107082 5.433258 6.185852 6.097881 43 H 4.904047 5.065639 4.698152 5.102204 5.376026 44 H 2.740752 1.090564 2.189779 2.811709 4.229966 45 H 3.310522 1.090418 2.180628 2.759275 4.195806 46 H 6.011867 4.217486 2.779039 2.168628 1.091927 47 H 6.795800 4.716811 3.511151 2.172376 1.092462 48 H 5.800220 4.242996 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537983 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399564 26 C 3.866600 6.243137 5.750798 10.267267 6.753485 27 C 4.883229 7.243201 6.559688 10.510812 7.371006 28 C 6.139044 8.536736 7.913701 11.847685 8.752719 29 C 6.585594 8.990658 8.553622 12.890561 9.543812 30 C 5.873350 8.211419 7.955667 12.701675 9.082105 31 C 4.526569 6.845380 6.597950 11.457350 7.748650 32 H 6.796884 7.995177 7.091427 8.860820 7.165908 33 H 5.699443 7.612937 7.191131 11.224695 8.043349 34 H 2.465332 4.208094 3.188219 7.078560 3.782468 35 H 2.119892 4.265964 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753926 2.728914 4.585233 2.160665 38 H 6.860233 5.078122 4.649193 2.674221 3.403876 39 H 6.179577 5.875423 4.633396 2.675618 3.403750 40 H 3.776945 4.022119 2.685671 4.594856 2.150317 41 H 4.905702 7.147539 6.289744 9.754634 6.914173 42 H 7.651005 10.058590 9.631643 13.909766 10.615943 43 H 6.516164 8.768620 8.653595 13.591659 9.855012 44 H 3.360061 5.098150 4.953629 9.792521 6.061713 45 H 2.574938 3.925589 3.505192 8.033368 4.421374 46 H 2.772041 4.808920 4.204785 8.592089 5.104843 47 H 2.697994 4.502229 4.416595 9.465949 5.610551 48 H 3.440249 5.717166 5.413433 10.251434 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008932 9.046837 9.004999 7.912178 6.708805 27 C 8.684990 9.588928 9.348337 8.143256 7.066462 28 C 10.068214 10.972505 10.709579 9.484599 8.431904 29 C 10.821542 11.825498 11.689690 10.520375 9.386278 30 C 10.294520 11.398759 11.425346 10.350096 9.126756 31 C 8.937426 10.065863 10.152135 9.127180 7.871699 32 H 7.919864 8.351875 8.078753 7.333197 6.846664 33 H 9.042435 9.998600 10.057700 9.169823 8.123788 34 H 5.100135 5.985507 5.825321 4.715989 3.535717 35 H 6.793241 8.061650 8.386872 7.535408 6.162839 36 H 2.942327 4.261378 5.271728 5.279891 4.280022 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246938 9.035975 8.663395 7.405618 6.430594 42 H 11.899695 12.892589 12.728958 11.540104 10.427804 43 H 11.020169 12.176569 12.286724 11.258014 10.001997 44 H 6.998785 8.151591 8.473060 7.720521 6.495909 45 H 5.339573 6.428678 6.726397 6.025624 4.851423 46 H 6.463738 7.450396 7.320611 6.160152 4.928926 47 H 6.816359 7.972990 8.115187 7.141704 5.825881 48 H 7.845057 8.947105 8.939457 7.825695 6.543556 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574475 5.511297 6.296712 7.067094 7.117514 33 H 3.037165 3.513581 3.888595 3.882833 3.446260 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756839 4.038619 4.997267 5.053575 4.097524 36 H 7.296588 8.318244 9.606651 10.029989 9.206143 37 H 8.305444 9.122014 10.490548 11.129245 10.477949 38 H 10.017948 10.604737 11.989074 12.811817 12.339369 39 H 8.140785 8.187773 9.476532 10.605326 10.576465 40 H 5.904458 6.147506 7.491441 8.494952 8.326482 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747705 3.986255 4.920866 4.979273 4.051860 45 H 3.461145 4.469733 5.690342 6.120151 5.428715 46 H 3.332327 3.678979 4.773066 5.479259 5.251506 47 H 4.011558 4.744173 5.669405 5.993675 5.430007 48 H 2.669588 3.206079 3.958826 4.274836 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419445 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435701 4.992943 4.912398 0.000000 35 H 2.821873 7.126039 4.730011 3.499228 0.000000 36 H 7.842614 8.806714 8.543736 5.247743 5.211171 37 H 9.099060 8.376344 9.216706 5.630109 6.805303 38 H 10.992030 9.096566 10.831971 7.005980 8.928821 39 H 9.429577 7.383585 9.447048 5.001419 8.073497 40 H 7.129138 6.497557 7.548218 2.760983 5.623678 41 H 3.366816 5.165698 4.088622 3.167176 4.521377 42 H 3.386801 7.828384 4.644980 6.929807 6.061189 43 H 2.135332 7.911367 3.972706 6.557250 4.570006 44 H 2.816150 5.159378 2.707778 3.629711 2.568558 45 H 4.111732 4.597307 3.801682 2.534803 3.068147 46 H 4.260628 7.379386 6.166135 2.657938 3.061181 47 H 4.436044 8.580404 6.760009 3.902089 2.514659 48 H 3.080708 7.836358 5.637056 3.751637 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336828 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473173 0.000000 41 H 8.223263 8.795570 10.074076 7.347593 5.466957 42 H 11.093997 12.212346 13.883346 11.584474 9.516854 43 H 9.714077 11.119688 13.085286 11.536959 9.243460 44 H 5.988521 7.000836 8.948009 8.245533 6.077309 45 H 4.831415 5.443070 7.240841 6.601208 4.560226 46 H 5.819989 6.901558 8.477863 6.381178 4.040663 47 H 5.394382 7.007798 8.907644 7.552416 5.154207 48 H 6.715050 8.126553 9.938011 8.087106 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976011 4.531989 0.000000 45 H 4.538884 7.175204 6.084290 1.772636 0.000000 46 H 3.518182 6.439750 6.086298 4.761945 4.406860 47 H 4.912606 6.913852 6.011025 4.912790 4.850453 48 H 3.563287 5.176656 4.579750 4.426502 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509313612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084781560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3077 1616. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000001136 0.000000720 2 9 0.000000304 0.000001510 0.000001009 3 9 -0.000000880 0.000000252 -0.000000290 4 8 -0.000000294 -0.000000099 -0.000000215 5 7 0.000000982 -0.000000218 0.000000357 6 7 0.000001004 -0.000000701 0.000000177 7 7 0.000001575 -0.000000900 0.000000127 8 7 -0.000000211 0.000000216 -0.000000072 9 7 -0.000000105 -0.000002834 -0.000001629 10 6 0.000001378 -0.000001182 0.000000032 11 6 0.000001252 -0.000000388 0.000000353 12 6 0.000000785 0.000000259 0.000000453 13 6 -0.000000071 0.000000442 0.000000242 14 6 -0.000000375 0.000000921 0.000000339 15 6 -0.000001084 0.000001101 0.000000137 16 6 -0.000000149 0.000000702 0.000000306 17 6 0.000000060 0.000000550 0.000000336 18 6 -0.000000110 0.000000076 0.000000026 19 6 -0.000000538 -0.000002110 -0.000001683 20 6 -0.000000117 -0.000000546 -0.000000381 21 6 0.000000230 -0.000000720 -0.000000284 22 6 0.000000398 -0.000001387 -0.000000706 23 6 -0.000000040 -0.000001785 -0.000000922 24 6 -0.000000512 -0.000001560 -0.000000910 25 6 -0.000000436 -0.000000978 -0.000000749 26 6 -0.000000182 0.000000651 0.000000290 27 6 -0.000000498 0.000000385 -0.000000017 28 6 -0.000000634 0.000000544 0.000000014 29 6 -0.000000419 0.000001068 0.000000444 30 6 -0.000000110 0.000001371 0.000000710 31 6 0.000000032 0.000001173 0.000000725 32 1 0.000001522 -0.000001680 -0.000000223 33 1 0.000001230 0.000000170 0.000000649 34 1 -0.000000265 -0.000000205 -0.000000231 35 1 -0.000000121 0.000001355 0.000000710 36 1 0.000000195 0.000000599 0.000000451 37 1 0.000000484 -0.000000421 -0.000000022 38 1 0.000000429 -0.000001428 -0.000000668 39 1 -0.000000812 -0.000001825 -0.000001417 40 1 -0.000000728 -0.000000814 -0.000000826 41 1 -0.000000644 -0.000000068 -0.000000345 42 1 -0.000000499 0.000001221 0.000000453 43 1 0.000000065 0.000001804 0.000001068 44 1 0.000000925 0.000000684 0.000000804 45 1 0.000000822 0.000000093 0.000000429 46 1 -0.000001335 0.000000731 -0.000000214 47 1 -0.000001325 0.000001481 0.000000233 48 1 -0.000001218 0.000001354 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002834 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000401 RMS 0.000000099 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= 6.82D-11 DEPred=-2.00D-12 R=-3.42D+01 Trust test=-3.42D+01 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00021 0.00201 0.00344 0.00769 Eigenvalues --- 0.01016 0.01143 0.01525 0.01637 0.01718 Eigenvalues --- 0.01837 0.01944 0.02071 0.02099 0.02122 Eigenvalues --- 0.02136 0.02163 0.02174 0.02189 0.02196 Eigenvalues --- 0.02211 0.02218 0.02228 0.02244 0.02255 Eigenvalues --- 0.02263 0.02276 0.02292 0.02381 0.02486 Eigenvalues --- 0.02655 0.02966 0.03534 0.04521 0.04643 Eigenvalues --- 0.05038 0.05119 0.05550 0.05592 0.05794 Eigenvalues --- 0.06306 0.06374 0.06921 0.07381 0.07646 Eigenvalues --- 0.08220 0.08802 0.09791 0.10260 0.13010 Eigenvalues --- 0.14329 0.15430 0.15508 0.15878 0.15994 Eigenvalues --- 0.15998 0.16001 0.16005 0.16009 0.16017 Eigenvalues --- 0.16024 0.16076 0.16147 0.18237 0.18375 Eigenvalues --- 0.18990 0.20453 0.21467 0.21979 0.22107 Eigenvalues --- 0.22868 0.23015 0.23417 0.23883 0.24109 Eigenvalues --- 0.24618 0.24806 0.24995 0.25027 0.25348 Eigenvalues --- 0.25831 0.26119 0.26904 0.27513 0.29072 Eigenvalues --- 0.29832 0.30221 0.30799 0.31221 0.32852 Eigenvalues --- 0.33654 0.34046 0.34268 0.34524 0.34587 Eigenvalues --- 0.34701 0.34823 0.35179 0.35438 0.35479 Eigenvalues --- 0.35511 0.35537 0.35572 0.35593 0.35725 Eigenvalues --- 0.35913 0.36056 0.36085 0.37141 0.38321 Eigenvalues --- 0.39189 0.40601 0.41003 0.42005 0.42450 Eigenvalues --- 0.43354 0.44610 0.45760 0.46641 0.46768 Eigenvalues --- 0.46862 0.47151 0.47478 0.47872 0.48153 Eigenvalues --- 0.48719 0.49003 0.49968 0.52324 0.52574 Eigenvalues --- 0.53452 0.53927 0.55612 0.57270 0.60063 Eigenvalues --- 0.64450 0.67534 1.27406 Eigenvalue 1 is 8.83D-05 Eigenvector: D63 D64 D65 D35 D67 1 0.24076 0.21876 0.19768 -0.19250 0.17576 D66 D34 D38 D12 D68 1 0.17568 -0.17131 -0.16917 -0.16807 0.15375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.53472073D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19066 0.53758 0.17187 0.18445 -0.08456 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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-3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.354524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925967 6.672884 2 9 0 -2.016729 10.808381 2.836418 3 9 0 2.401843 9.484268 -0.008820 4 8 0 1.073549 8.395176 4.459979 5 7 0 1.118795 11.162728 5.088450 6 7 0 2.141139 10.899695 5.933393 7 7 0 2.716607 12.529645 4.474708 8 7 0 -0.509361 7.358205 6.484854 9 7 0 3.786673 4.284843 11.984557 10 6 0 3.070462 11.743891 5.526138 11 6 0 1.482692 12.129619 4.227301 12 6 0 -0.105874 10.394589 5.141457 13 6 0 -0.065420 9.168560 4.188089 14 6 0 -1.363905 8.315536 4.368353 15 6 0 -1.368307 7.099389 3.430985 16 6 0 -1.496641 7.856807 5.797013 17 6 0 -2.208042 7.236948 8.038229 18 6 0 -0.889387 7.009069 7.764264 19 6 0 2.996917 4.748048 11.272884 20 6 0 0.111145 6.432784 8.681738 21 6 0 -0.107147 6.404060 10.064318 22 6 0 0.833383 5.849636 10.917481 23 6 0 2.017877 5.320605 10.392514 24 6 0 2.251792 5.352510 9.013687 25 6 0 1.302021 5.905738 8.169083 26 6 0 0.056822 9.654381 2.746427 27 6 0 1.182319 9.332438 1.990228 28 6 0 1.304654 9.809495 0.695286 29 6 0 0.340835 10.608770 0.103119 30 6 0 -0.787646 10.936448 0.846318 31 6 0 -0.908123 10.458268 2.139710 32 1 0 4.035985 11.799255 6.008419 33 1 0 0.825697 12.505589 3.456238 34 1 0 0.919316 7.960260 5.317110 35 1 0 -2.220488 8.950639 4.131624 36 1 0 -2.756235 7.023443 8.943609 37 1 0 -1.010040 6.833142 10.484827 38 1 0 0.659248 5.832738 11.987174 39 1 0 3.170998 4.943595 8.610107 40 1 0 1.477335 5.927305 7.100005 41 1 0 1.958711 8.715604 2.422266 42 1 0 0.471859 10.964788 -0.911440 43 1 0 -1.573587 11.558398 0.434859 44 1 0 -0.944852 11.045770 4.893648 45 1 0 -0.215947 10.058790 6.173025 46 1 0 -0.485709 6.482539 3.612153 47 1 0 -2.261911 6.493575 3.598120 48 1 0 -1.360928 7.421082 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652291 4.243739 4.787552 0.000000 5 N 5.466597 3.876689 5.517753 2.838374 0.000000 6 N 5.978003 5.185312 6.114024 3.095692 1.352148 7 N 7.655797 5.296339 5.429127 4.449010 2.190467 8 N 2.553428 5.242800 7.427183 2.771467 4.367520 9 N 9.349800 12.646124 13.145070 8.993061 10.098474 10 C 7.255484 5.830033 6.015705 4.042059 2.082865 11 C 6.608499 3.990761 5.078134 3.763987 1.344945 12 C 4.094836 3.022548 5.800231 2.419318 1.446603 13 C 4.035057 2.885071 4.878638 1.403317 2.487915 14 C 2.848250 2.997879 5.891216 2.440475 3.845626 15 C 3.718700 3.811900 5.633288 2.949671 5.044164 16 C 1.734157 4.212767 7.180147 2.946757 4.274539 17 C 1.718465 6.312731 9.542352 4.991413 5.931340 18 C 2.540033 6.323712 8.796570 4.085671 5.333447 19 C 8.192886 11.534220 12.250010 7.963452 9.106190 20 C 3.986614 7.605358 9.491294 4.753994 6.024902 21 C 4.705210 8.676813 10.828241 6.063596 6.993362 22 C 6.079428 9.900296 11.621302 6.945271 7.892275 23 C 6.761655 10.172920 11.210319 6.748312 7.941778 24 C 6.292602 9.281457 9.924695 5.601993 7.102803 25 C 4.975587 7.967894 8.994086 4.472914 6.095886 26 C 5.262917 2.374748 3.622078 2.357030 2.981269 27 C 6.428711 3.623307 2.346590 2.643854 3.599024 28 C 7.598585 4.076004 1.343637 4.028228 4.600616 29 C 7.839987 3.615090 2.350487 4.941569 5.075984 30 C 6.918812 2.342551 3.607344 4.793814 4.656329 31 C 5.594975 1.355356 4.064570 3.683344 3.646879 32 H 8.051895 6.904981 6.651071 4.770895 3.124341 33 H 6.774415 3.368097 4.859963 4.238445 2.133846 34 H 4.139538 4.783929 5.734633 0.973454 3.216812 35 H 2.846543 2.273825 6.228482 3.356641 4.118211 36 H 2.454835 7.222909 10.621083 6.054076 6.856514 37 H 4.433100 8.678370 11.348394 6.563542 7.238656 38 H 6.778873 10.754264 12.659944 7.962185 8.729969 39 H 7.115259 9.728499 9.772165 5.791050 7.435806 40 H 4.914251 7.362850 8.002631 3.636368 5.620015 41 H 6.572549 4.511692 2.587931 2.244652 3.715160 42 H 8.874290 4.501552 2.594513 5.984737 6.037912 43 H 7.356542 2.554679 4.505875 5.763236 5.390861 44 H 4.133843 2.331838 6.137821 3.359711 2.076118 45 H 3.536086 3.864925 6.737812 2.713842 2.043653 46 H 4.210918 4.653891 5.519038 2.609268 5.163144 47 H 3.469667 4.388378 6.610966 3.934995 5.954095 48 H 4.613227 3.479324 4.914870 3.342467 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457736 6.418049 0.000000 9 N 9.114858 11.203555 7.625497 0.000000 10 C 1.319911 1.359459 5.741821 9.892498 0.000000 11 C 2.203864 1.320521 5.641916 11.270486 2.087289 12 C 2.435438 3.601307 3.344719 9.965387 3.472420 13 C 3.303304 4.372495 2.957972 9.973676 4.272758 14 C 4.627371 5.866907 2.475137 10.038999 5.723433 15 C 5.746354 6.874850 3.182906 10.375890 6.757495 16 C 4.744598 6.429259 1.302479 8.885833 6.003435 17 C 6.063120 8.059993 2.305037 7.760479 7.381446 18 C 5.260527 7.368930 1.379567 6.862785 6.565680 19 C 8.190561 10.336684 6.483220 1.159634 9.053857 20 C 5.623839 7.852340 2.463277 5.388113 6.850053 21 C 6.506156 8.760144 3.726222 4.831173 7.694548 22 C 7.214877 9.469867 4.871029 3.508440 8.295381 23 C 7.143192 9.353016 5.080212 2.595389 8.127001 24 C 6.346000 8.504684 4.247561 3.510248 7.326866 25 C 5.535525 7.715284 2.868344 4.833077 6.648050 26 C 4.006487 4.281186 4.423666 11.317542 4.601616 27 C 4.350193 4.329990 5.192402 11.495542 4.677910 28 C 5.415349 4.865887 6.543590 12.811317 5.495188 29 C 6.108832 5.333371 7.212180 13.893683 6.176447 30 C 5.870048 5.289922 6.683887 13.756039 6.118633 31 C 4.887217 4.783459 5.352540 12.532889 5.380507 32 H 2.098875 2.150930 6.372604 9.604309 1.080692 33 H 3.231962 2.147882 6.119678 12.209843 3.147005 34 H 3.242365 4.981885 1.940931 8.135433 4.357405 35 H 5.105779 6.107528 3.316850 10.932712 6.143376 36 H 6.933325 8.957753 3.347534 7.717314 8.240882 37 H 6.868940 9.080726 4.065238 5.634845 8.084216 38 H 8.032329 10.272217 5.828226 3.489523 9.082988 39 H 6.610637 8.651945 4.887953 3.492839 7.467596 40 H 5.150367 7.212412 2.524451 5.647085 6.232799 41 H 4.139028 4.397026 4.943535 10.696285 4.476666 42 H 7.045741 6.041379 8.287061 14.896858 6.985853 43 H 6.668354 5.972391 7.441548 14.663987 6.893672 44 H 3.259716 3.972868 4.039768 10.880186 4.124338 45 H 2.514041 4.193958 2.734317 9.117748 3.749468 46 H 5.639127 6.896835 3.003292 9.652993 6.632610 47 H 6.652386 7.873258 3.486007 10.573372 7.727695 48 H 6.077905 6.861598 4.185707 11.333299 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341566 1.553607 0.000000 14 C 4.761328 2.550058 1.564035 0.000000 15 C 5.836569 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967209 2.521453 1.506360 2.487618 17 C 7.216850 4.772955 4.810980 3.917131 4.685166 18 C 6.660097 4.353706 4.258092 3.669365 4.360600 19 C 10.316041 8.894107 8.894558 8.911582 9.277897 20 C 7.360508 5.317574 5.263889 4.932122 5.495776 21 C 8.329488 6.337104 6.494171 6.138176 6.787865 22 C 9.198820 7.409538 7.556971 7.334836 7.902971 23 C 9.201029 7.604553 7.592217 7.529713 7.943123 24 C 8.332479 6.780510 6.574048 6.590289 6.879191 25 C 7.369328 5.594504 5.325807 5.230664 5.568217 26 C 3.217592 2.512080 1.526222 2.538033 3.004596 27 C 3.594293 3.566209 2.532648 3.629438 3.683474 28 C 4.229634 4.701102 3.806255 4.779596 4.687584 29 C 4.541553 5.062635 4.350429 5.133934 5.129485 30 C 4.243718 4.382538 3.848957 4.427864 4.662691 31 C 3.587123 3.107756 2.563075 3.125042 3.627841 32 H 3.130626 4.458665 5.201507 6.632113 7.611720 33 H 1.080525 2.857290 3.530646 4.814858 5.834492 34 H 4.346105 2.647230 1.924677 2.497890 3.087359 35 H 4.881456 2.752517 2.166794 1.092306 2.155049 36 H 8.141566 5.731091 5.870007 4.953893 5.685168 37 H 8.568723 6.484831 6.781990 6.303489 7.067951 38 H 10.027183 8.261945 8.513435 8.264615 8.883904 39 H 8.584771 7.244498 6.919463 7.065961 7.216374 40 H 6.835288 5.128264 4.622238 4.608494 4.788860 41 H 3.891047 3.804669 2.724043 3.871315 3.833890 42 H 5.365191 6.107082 5.433258 6.185852 6.097882 43 H 4.904055 5.065638 4.698152 5.102204 5.376027 44 H 2.740752 1.090564 2.189779 2.811710 4.229967 45 H 3.310521 1.090418 2.180628 2.759272 4.195805 46 H 6.011866 4.217486 2.779039 2.168628 1.091927 47 H 6.795802 4.716811 3.511151 2.172376 1.092462 48 H 5.800223 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614319 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400000 22 C 5.973017 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435755 2.792726 24 C 5.537982 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721088 1.399564 26 C 3.866600 6.243137 5.750797 10.267265 6.753485 27 C 4.883229 7.243200 6.559688 10.510809 7.371005 28 C 6.139044 8.536735 7.913700 11.847683 8.752717 29 C 6.585594 8.990658 8.553621 12.890559 9.543811 30 C 5.873350 8.211419 7.955666 12.701673 9.082104 31 C 4.526569 6.845380 6.597949 11.457348 7.748650 32 H 6.796877 7.995164 7.091414 8.860800 7.165892 33 H 5.699444 7.612936 7.191129 11.224687 8.043345 34 H 2.465331 4.208092 3.188218 7.078558 3.782466 35 H 2.119892 4.265965 4.328694 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753926 2.728914 4.585233 2.160665 38 H 6.860233 5.078122 4.649192 2.674221 3.403876 39 H 6.179576 5.875422 4.633396 2.675617 3.403750 40 H 3.776944 4.022119 2.685671 4.594855 2.150317 41 H 4.905702 7.147538 6.289743 9.754631 6.914171 42 H 7.651005 10.058590 9.631642 13.909764 10.615942 43 H 6.516164 8.768620 8.653594 13.591658 9.855012 44 H 3.360063 5.098152 4.953631 9.792523 6.061715 45 H 2.574935 3.925585 3.505190 8.033370 4.421374 46 H 2.772041 4.808921 4.204785 8.592087 5.104842 47 H 2.697994 4.502230 4.416595 9.465946 5.610550 48 H 3.440249 5.717166 5.413433 10.251432 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008932 9.046836 9.004998 7.912176 6.708804 27 C 8.684990 9.588927 9.348335 8.143253 7.066460 28 C 10.068213 10.972504 10.709577 9.484597 8.431902 29 C 10.821541 11.825497 11.689688 10.520373 9.386276 30 C 10.294520 11.398759 11.425344 10.350094 9.126754 31 C 8.937426 10.065863 10.152134 9.127179 7.871697 32 H 7.919847 8.351856 8.078734 7.333178 6.846646 33 H 9.042432 9.998596 10.057694 9.169816 8.123782 34 H 5.100134 5.985505 5.825319 4.715987 3.535715 35 H 6.793241 8.061650 8.386872 7.535407 6.162838 36 H 2.942327 4.261378 5.271728 5.279892 4.280023 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246936 9.035974 8.663393 7.405615 6.430591 42 H 11.899695 12.892588 12.728956 11.540102 10.427802 43 H 11.020169 12.176568 12.286723 11.258013 10.001995 44 H 6.998789 8.151594 8.473063 7.720522 6.495910 45 H 5.339573 6.428680 6.726399 6.025626 4.851424 46 H 6.463737 7.450396 7.320610 6.160150 4.928925 47 H 6.816358 7.972988 8.115185 7.141702 5.825879 48 H 7.845057 8.947104 8.939456 7.825693 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574479 5.511302 6.296721 7.067104 7.117523 33 H 3.037168 3.513581 3.888596 3.882837 3.446268 34 H 3.197241 3.608350 4.992936 5.876644 5.635547 35 H 2.756839 4.038619 4.997267 5.053576 4.097524 36 H 7.296587 8.318244 9.606651 10.029989 9.206143 37 H 8.305445 9.122014 10.490548 11.129245 10.477950 38 H 10.017947 10.604736 11.989073 12.811816 12.339368 39 H 8.140782 8.187770 9.476529 10.605323 10.576463 40 H 5.904456 6.147503 7.491438 8.494950 8.326479 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986253 4.920864 4.979270 4.051857 45 H 3.461145 4.469735 5.690343 6.120151 5.428714 46 H 3.332327 3.678979 4.773065 5.479259 5.251506 47 H 4.011558 4.744174 5.669406 5.993676 5.430009 48 H 2.669589 3.206080 3.958827 4.274838 3.880808 31 32 33 34 35 31 C 0.000000 32 H 6.419451 0.000000 33 H 2.988461 4.161548 0.000000 34 H 4.435702 4.992936 4.912395 0.000000 35 H 2.821874 7.126038 4.730017 3.499228 0.000000 36 H 7.842614 8.806700 8.543735 5.247742 5.211172 37 H 9.099061 8.376328 9.216705 5.630107 6.805304 38 H 10.992030 9.096548 10.831967 7.005978 8.928821 39 H 9.429575 7.383566 9.447039 5.001417 8.073496 40 H 7.129136 6.497541 7.548212 2.760980 5.623676 41 H 3.366816 5.165701 4.088619 3.167177 4.521377 42 H 3.386801 7.828395 4.644984 6.929808 6.061189 43 H 2.135332 7.911376 3.972715 6.557250 4.570006 44 H 2.816147 5.159379 2.707779 3.629712 2.568559 45 H 4.111730 4.597307 3.801682 2.534805 3.068143 46 H 4.260628 7.379382 6.166136 2.657939 3.061181 47 H 4.436046 8.580400 6.760013 3.902089 2.514659 48 H 3.080709 7.836359 5.637061 3.751637 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745894 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795569 10.074075 7.347589 5.466954 42 H 11.093997 12.212347 13.883345 11.584470 9.516852 43 H 9.714077 11.119689 13.085286 11.536957 9.243458 44 H 5.988523 7.000840 8.948013 8.245533 6.077309 45 H 4.831411 5.443071 7.240842 6.601210 4.560227 46 H 5.819991 6.901558 8.477862 6.381176 4.040662 47 H 5.394383 7.007797 8.907642 7.552413 5.154205 48 H 6.715051 8.126553 9.938010 8.087104 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976008 4.531986 0.000000 45 H 4.538886 7.175204 6.084288 1.772636 0.000000 46 H 3.518181 6.439750 6.086298 4.761945 4.406860 47 H 4.912606 6.913854 6.011027 4.912791 4.850450 48 H 3.563288 5.176657 4.579751 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511151258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086619266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3043 2472. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000001273 0.000000638 2 9 0.000000268 0.000001510 0.000001022 3 9 -0.000001006 0.000000247 -0.000000254 4 8 -0.000000370 -0.000000032 -0.000000348 5 7 0.000001064 -0.000000163 0.000000412 6 7 0.000001079 -0.000000922 -0.000000034 7 7 0.000001301 -0.000000698 0.000000412 8 7 -0.000000321 0.000000110 0.000000109 9 7 -0.000000338 -0.000002727 -0.000001787 10 6 0.000001426 -0.000001213 -0.000000086 11 6 0.000001399 -0.000000382 0.000000219 12 6 0.000000611 0.000000326 0.000000601 13 6 0.000000092 0.000000376 0.000000203 14 6 -0.000000368 0.000000895 0.000000421 15 6 -0.000001026 0.000001161 0.000000110 16 6 -0.000000293 0.000000727 0.000000256 17 6 0.000000100 0.000000420 0.000000309 18 6 -0.000000033 0.000000121 0.000000017 19 6 0.000000160 -0.000002482 -0.000001096 20 6 -0.000000055 -0.000000572 -0.000000323 21 6 0.000000237 -0.000000767 -0.000000340 22 6 0.000000044 -0.000001214 -0.000000680 23 6 -0.000000273 -0.000001642 -0.000001170 24 6 -0.000000488 -0.000001522 -0.000001223 25 6 -0.000000536 -0.000000921 -0.000000738 26 6 -0.000000152 0.000000611 0.000000383 27 6 -0.000000525 0.000000323 -0.000000005 28 6 -0.000000496 0.000000505 -0.000000061 29 6 -0.000000417 0.000001062 0.000000433 30 6 -0.000000113 0.000001411 0.000000776 31 6 0.000000085 0.000001248 0.000000695 32 1 0.000001525 -0.000001681 -0.000000241 33 1 0.000001191 0.000000139 0.000000661 34 1 -0.000000271 -0.000000190 -0.000000261 35 1 -0.000000171 0.000001389 0.000000691 36 1 0.000000215 0.000000607 0.000000417 37 1 0.000000506 -0.000000431 -0.000000014 38 1 0.000000453 -0.000001463 -0.000000571 39 1 -0.000000723 -0.000001856 -0.000001404 40 1 -0.000000699 -0.000000816 -0.000000792 41 1 -0.000000641 -0.000000094 -0.000000354 42 1 -0.000000516 0.000001219 0.000000457 43 1 0.000000076 0.000001818 0.000001059 44 1 0.000000949 0.000000691 0.000000824 45 1 0.000000867 0.000000070 0.000000470 46 1 -0.000001351 0.000000733 -0.000000207 47 1 -0.000001343 0.000001461 0.000000227 48 1 -0.000001218 0.000001337 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002727 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000342 RMS 0.000000050 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= 9.37D-11 DEPred=-3.35D-12 R=-2.79D+01 Trust test=-2.79D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00005 0.00219 0.00314 0.00507 0.00716 Eigenvalues --- 0.00787 0.01156 0.01232 0.01624 0.01806 Eigenvalues --- 0.01897 0.01948 0.02098 0.02112 0.02131 Eigenvalues --- 0.02162 0.02172 0.02188 0.02200 0.02206 Eigenvalues --- 0.02215 0.02226 0.02244 0.02255 0.02270 Eigenvalues --- 0.02278 0.02297 0.02317 0.02350 0.02495 Eigenvalues --- 0.02799 0.03366 0.03807 0.04595 0.04860 Eigenvalues --- 0.05077 0.05443 0.05563 0.05599 0.05944 Eigenvalues --- 0.06337 0.06416 0.06812 0.07174 0.08046 Eigenvalues --- 0.08385 0.09168 0.09525 0.10579 0.13297 Eigenvalues --- 0.14355 0.15302 0.15645 0.15811 0.15968 Eigenvalues --- 0.15986 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16028 0.16040 0.16141 0.18101 0.18658 Eigenvalues --- 0.19145 0.20362 0.21604 0.21854 0.22121 Eigenvalues --- 0.22868 0.22998 0.23478 0.23848 0.24196 Eigenvalues --- 0.24399 0.24719 0.24917 0.25017 0.25409 Eigenvalues --- 0.25712 0.25838 0.26926 0.27160 0.28445 Eigenvalues --- 0.29679 0.30376 0.30407 0.31247 0.32687 Eigenvalues --- 0.33212 0.33814 0.34228 0.34557 0.34621 Eigenvalues --- 0.34829 0.35039 0.35133 0.35460 0.35486 Eigenvalues --- 0.35506 0.35560 0.35574 0.35581 0.35610 Eigenvalues --- 0.35887 0.36074 0.36298 0.36661 0.37476 Eigenvalues --- 0.38351 0.40478 0.41373 0.42250 0.42964 Eigenvalues --- 0.43393 0.45262 0.45452 0.45930 0.46671 Eigenvalues --- 0.46946 0.47547 0.47623 0.47797 0.48159 Eigenvalues --- 0.48644 0.48880 0.49796 0.51914 0.52850 Eigenvalues --- 0.53586 0.53751 0.55665 0.58755 0.60237 Eigenvalues --- 0.65880 0.67480 1.28136 Eigenvalue 1 is 5.12D-05 Eigenvector: D13 D15 D16 D14 D12 1 0.34850 0.34283 0.33079 0.32345 0.19791 D9 D7 D5 D6 D67 1 -0.19682 -0.18565 -0.15758 -0.15588 0.14045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.44747973D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23821 0.19114 0.45680 0.10783 0.00602 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.190433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925964 6.672883 2 9 0 -2.016730 10.808380 2.836419 3 9 0 2.401844 9.484270 -0.008818 4 8 0 1.073549 8.395176 4.459978 5 7 0 1.118797 11.162728 5.088447 6 7 0 2.141143 10.899697 5.933389 7 7 0 2.716605 12.529648 4.474703 8 7 0 -0.509361 7.358205 6.484855 9 7 0 3.786671 4.284843 11.984560 10 6 0 3.070463 11.743895 5.526132 11 6 0 1.482692 12.129619 4.227297 12 6 0 -0.105871 10.394589 5.141458 13 6 0 -0.065420 9.168560 4.188090 14 6 0 -1.363905 8.315537 4.368354 15 6 0 -1.368308 7.099390 3.430984 16 6 0 -1.496641 7.856806 5.797014 17 6 0 -2.208044 7.236943 8.038228 18 6 0 -0.889387 7.009067 7.764264 19 6 0 2.996916 4.748047 11.272887 20 6 0 0.111145 6.432783 8.681739 21 6 0 -0.107147 6.404059 10.064318 22 6 0 0.833382 5.849636 10.917482 23 6 0 2.017876 5.320605 10.392515 24 6 0 2.251791 5.352508 9.013688 25 6 0 1.302021 5.905736 8.169085 26 6 0 0.056822 9.654381 2.746428 27 6 0 1.182319 9.332439 1.990229 28 6 0 1.304655 9.809496 0.695287 29 6 0 0.340835 10.608771 0.103120 30 6 0 -0.787646 10.936449 0.846319 31 6 0 -0.908123 10.458269 2.139710 32 1 0 4.035987 11.799260 6.008412 33 1 0 0.825695 12.505587 3.456234 34 1 0 0.919317 7.960261 5.317110 35 1 0 -2.220488 8.950641 4.131626 36 1 0 -2.756236 7.023436 8.943608 37 1 0 -1.010041 6.833142 10.484827 38 1 0 0.659247 5.832739 11.987175 39 1 0 3.170998 4.943593 8.610109 40 1 0 1.477335 5.927302 7.100006 41 1 0 1.958711 8.715605 2.422267 42 1 0 0.471859 10.964789 -0.911438 43 1 0 -1.573587 11.558398 0.434860 44 1 0 -0.944851 11.045769 4.893652 45 1 0 -0.215941 10.058789 6.173027 46 1 0 -0.485711 6.482539 3.612152 47 1 0 -2.261913 6.493577 3.598119 48 1 0 -1.360929 7.421084 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652292 4.243739 4.787550 0.000000 5 N 5.466601 3.876689 5.517748 2.838374 0.000000 6 N 5.978009 5.185312 6.114018 3.095694 1.352148 7 N 7.655802 5.296338 5.429122 4.449012 2.190467 8 N 2.553428 5.242800 7.427184 2.771469 4.367522 9 N 9.349800 12.646126 13.145072 8.993064 10.098477 10 C 7.255491 5.830033 6.015699 4.042062 2.082865 11 C 6.608502 3.990760 5.078129 3.763988 1.344945 12 C 4.094839 3.022550 5.800230 2.419318 1.446603 13 C 4.035058 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997878 5.891217 2.440475 3.845626 15 C 3.718698 3.811898 5.633289 2.949671 5.044164 16 C 1.734157 4.212767 7.180147 2.946758 4.274541 17 C 1.718465 6.312732 9.542353 4.991415 5.931346 18 C 2.540033 6.323713 8.796570 4.085673 5.333451 19 C 8.192886 11.534221 12.250012 7.963454 9.106193 20 C 3.986614 7.605358 9.491294 4.753996 6.024906 21 C 4.705210 8.676813 10.828242 6.063598 6.993366 22 C 6.079428 9.900296 11.621303 6.945272 7.892278 23 C 6.761655 10.172921 11.210320 6.748314 7.941781 24 C 6.292602 9.281459 9.924697 5.601996 7.102806 25 C 4.975587 7.967895 8.994088 4.472917 6.095890 26 C 5.262918 2.374748 3.622078 2.357029 2.981267 27 C 6.428712 3.623307 2.346590 2.643852 3.599021 28 C 7.598585 4.076004 1.343637 4.028227 4.600612 29 C 7.839988 3.615090 2.350487 4.941567 5.075981 30 C 6.918812 2.342551 3.607344 4.793813 4.656326 31 C 5.594975 1.355356 4.064570 3.683343 3.646877 32 H 8.051902 6.904981 6.651065 4.770899 3.124341 33 H 6.774416 3.368095 4.859957 4.238445 2.133846 34 H 4.139540 4.783930 5.734632 0.973454 3.216812 35 H 2.846543 2.273824 6.228483 3.356641 4.118211 36 H 2.454835 7.222910 10.621084 6.054078 6.856521 37 H 4.433100 8.678369 11.348394 6.563543 7.238659 38 H 6.778873 10.754264 12.659944 7.962187 8.729972 39 H 7.115260 9.728501 9.772167 5.791053 7.435810 40 H 4.914252 7.362853 8.002633 3.636371 5.620019 41 H 6.572550 4.511692 2.587931 2.244650 3.715157 42 H 8.874290 4.501552 2.594514 5.984735 6.037908 43 H 7.356542 2.554679 4.505875 5.763235 5.390858 44 H 4.133844 2.331842 6.137823 3.359711 2.076118 45 H 3.536093 3.864930 6.737810 2.713841 2.043653 46 H 4.210916 4.653889 5.519039 2.609268 5.163145 47 H 3.469666 4.388374 6.610966 3.934995 5.954095 48 H 4.613226 3.479321 4.914870 3.342465 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418053 0.000000 9 N 9.114863 11.203563 7.625497 0.000000 10 C 1.319911 1.359459 5.741826 9.892507 0.000000 11 C 2.203863 1.320521 5.641918 11.270491 2.087289 12 C 2.435438 3.601307 3.344720 9.965387 3.472420 13 C 3.303304 4.372496 2.957972 9.973678 4.272759 14 C 4.627372 5.866908 2.475138 10.039000 5.723435 15 C 5.746356 6.874850 3.182907 10.375893 6.757496 16 C 4.744603 6.429262 1.302479 8.885834 6.003439 17 C 6.063129 8.060000 2.305037 7.760479 7.381455 18 C 5.260534 7.368936 1.379567 6.862785 6.565687 19 C 8.190566 10.336691 6.483221 1.159634 9.053865 20 C 5.623846 7.852347 2.463277 5.388113 6.850061 21 C 6.506162 8.760150 3.726222 4.831173 7.694556 22 C 7.214883 9.469873 4.871029 3.508440 8.295388 23 C 7.143198 9.353023 5.080212 2.595389 8.127009 24 C 6.346006 8.504692 4.247562 3.510248 7.326875 25 C 5.535532 7.715292 2.868345 4.833077 6.648059 26 C 4.006485 4.281185 4.423666 11.317544 4.601615 27 C 4.350189 4.329987 5.192403 11.495544 4.677907 28 C 5.415344 4.865882 6.543590 12.811318 5.495183 29 C 6.108828 5.333366 7.212181 13.893685 6.176442 30 C 5.870045 5.289918 6.683887 13.756040 6.118630 31 C 4.887215 4.783456 5.352540 12.532890 5.380505 32 H 2.098875 2.150930 6.372610 9.604320 1.080692 33 H 3.231962 2.147882 6.119678 12.209847 3.147005 34 H 3.242367 4.981887 1.940933 8.135435 4.357408 35 H 5.105780 6.107527 3.316850 10.932712 6.143377 36 H 6.933335 8.957761 3.347534 7.717313 8.240892 37 H 6.868946 9.080731 4.065237 5.634845 8.084223 38 H 8.032335 10.272223 5.828226 3.489523 9.082995 39 H 6.610643 8.651953 4.887954 3.492839 7.467605 40 H 5.150374 7.212419 2.524452 5.647085 6.232808 41 H 4.139024 4.397025 4.943535 10.696286 4.476663 42 H 7.045736 6.041373 8.287062 14.896860 6.985847 43 H 6.668352 5.972387 7.441548 14.663988 6.893668 44 H 3.259716 3.972868 4.039766 10.880184 4.124338 45 H 2.514040 4.193957 2.734317 9.117745 3.749467 46 H 5.639130 6.896837 3.003293 9.652996 6.632613 47 H 6.652389 7.873259 3.486009 10.573376 7.727697 48 H 6.077905 6.861596 4.185708 11.333301 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341565 1.553607 0.000000 14 C 4.761327 2.550058 1.564036 0.000000 15 C 5.836567 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967210 2.521454 1.506360 2.487618 17 C 7.216855 4.772958 4.810982 3.917131 4.685165 18 C 6.660102 4.353708 4.258093 3.669365 4.360600 19 C 10.316046 8.894107 8.894559 8.911583 9.277900 20 C 7.360512 5.317574 5.263890 4.932122 5.495778 21 C 8.329492 6.337104 6.494172 6.138176 6.787867 22 C 9.198824 7.409538 7.556972 7.334836 7.902973 23 C 9.201033 7.604553 7.592218 7.529713 7.943125 24 C 8.332484 6.780511 6.574049 6.590291 6.879194 25 C 7.369332 5.594505 5.325809 5.230665 5.568219 26 C 3.217590 2.512080 1.526222 2.538033 3.004595 27 C 3.594289 3.566209 2.532647 3.629439 3.683474 28 C 4.229629 4.701101 3.806255 4.779596 4.687584 29 C 4.541548 5.062635 4.350429 5.133934 5.129484 30 C 4.243713 4.382539 3.848957 4.427864 4.662690 31 C 3.587119 3.107757 2.563075 3.125042 3.627840 32 H 3.130626 4.458666 5.201508 6.632115 7.611722 33 H 1.080525 2.857290 3.530644 4.814855 5.834488 34 H 4.346106 2.647229 1.924676 2.497891 3.087361 35 H 4.881455 2.752517 2.166794 1.092306 2.155049 36 H 8.141573 5.731095 5.870008 4.953893 5.685167 37 H 8.568726 6.484830 6.781990 6.303488 7.067952 38 H 10.027186 8.261944 8.513435 8.264615 8.883906 39 H 8.584776 7.244499 6.919465 7.065963 7.216377 40 H 6.835293 5.128266 4.622241 4.608496 4.788862 41 H 3.891044 3.804667 2.724043 3.871316 3.833891 42 H 5.365186 6.107082 5.433258 6.185852 6.097881 43 H 4.904051 5.065640 4.698152 5.102204 5.376026 44 H 2.740753 1.090564 2.189779 2.811710 4.229967 45 H 3.310522 1.090418 2.180628 2.759275 4.195806 46 H 6.011866 4.217486 2.779039 2.168628 1.091927 47 H 6.795801 4.716811 3.511151 2.172376 1.092462 48 H 5.800220 4.242995 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703156 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203212 4.267410 1.435755 2.792726 24 C 5.537983 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721088 1.399564 26 C 3.866600 6.243138 5.750798 10.267266 6.753485 27 C 4.883230 7.243201 6.559688 10.510811 7.371006 28 C 6.139045 8.536736 7.913701 11.847684 8.752718 29 C 6.585595 8.990659 8.553622 12.890560 9.543812 30 C 5.873350 8.211420 7.955667 12.701674 9.082105 31 C 4.526569 6.845381 6.597950 11.457349 7.748650 32 H 6.796882 7.995174 7.091423 8.860811 7.165901 33 H 5.699444 7.612940 7.191131 11.224691 8.043348 34 H 2.465333 4.208094 3.188220 7.078560 3.782468 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610725 2.939272 37 H 4.822890 2.753927 2.728914 4.585232 2.160665 38 H 6.860233 5.078122 4.649193 2.674221 3.403876 39 H 6.179577 5.875422 4.633396 2.675617 3.403750 40 H 3.776945 4.022119 2.685671 4.594855 2.150317 41 H 4.905702 7.147539 6.289744 9.754633 6.914172 42 H 7.651005 10.058590 9.631643 13.909765 10.615943 43 H 6.516164 8.768621 8.653595 13.591659 9.855012 44 H 3.360062 5.098153 4.953631 9.792521 6.061714 45 H 2.574939 3.925591 3.505193 8.033368 4.421374 46 H 2.772041 4.808919 4.204785 8.592090 5.104843 47 H 2.697994 4.502229 4.416596 9.465950 5.610552 48 H 3.440249 5.717166 5.413434 10.251435 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008932 9.046837 9.004999 7.912178 6.708805 27 C 8.684990 9.588927 9.348336 8.143255 7.066462 28 C 10.068214 10.972505 10.709578 9.484599 8.431904 29 C 10.821542 11.825498 11.689689 10.520375 9.386278 30 C 10.294520 11.398759 11.425345 10.350096 9.126756 31 C 8.937426 10.065863 10.152135 9.127180 7.871699 32 H 7.919857 8.351866 8.078744 7.333189 6.846657 33 H 9.042434 9.998598 10.057697 9.169820 8.123785 34 H 5.100135 5.985507 5.825320 4.715989 3.535717 35 H 6.793241 8.061650 8.386872 7.535408 6.162839 36 H 2.942328 4.261378 5.271728 5.279891 4.280022 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246937 9.035974 8.663394 7.405617 6.430593 42 H 11.899695 12.892589 12.728957 11.540104 10.427804 43 H 11.020169 12.176569 12.286723 11.258014 10.001997 44 H 6.998786 8.151591 8.473061 7.720521 6.495909 45 H 5.339573 6.428678 6.726397 6.025624 4.851424 46 H 6.463739 7.450397 7.320612 6.160153 4.928927 47 H 6.816360 7.972991 8.115188 7.141705 5.825883 48 H 7.845058 8.947105 8.939458 7.825696 6.543557 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574477 5.511299 6.296716 7.067099 7.117519 33 H 3.037164 3.513576 3.888590 3.882831 3.446262 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756839 4.038620 4.997268 5.053576 4.097525 36 H 7.296588 8.318244 9.606652 10.029990 9.206144 37 H 8.305444 9.122013 10.490548 11.129245 10.477949 38 H 10.017947 10.604736 11.989073 12.811816 12.339368 39 H 8.140784 8.187773 9.476532 10.605325 10.576465 40 H 5.904458 6.147505 7.491441 8.494952 8.326482 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747704 3.986254 4.920865 4.979273 4.051860 45 H 3.461145 4.469733 5.690342 6.120151 5.428715 46 H 3.332327 3.678980 4.773066 5.479259 5.251505 47 H 4.011557 4.744174 5.669406 5.993675 5.430007 48 H 2.669588 3.206080 3.958827 4.274836 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419449 0.000000 33 H 2.988456 4.161548 0.000000 34 H 4.435701 4.992940 4.912394 0.000000 35 H 2.821874 7.126039 4.730014 3.499228 0.000000 36 H 7.842615 8.806711 8.543739 5.247744 5.211172 37 H 9.099061 8.376337 9.216707 5.630108 6.805303 38 H 10.992030 9.096557 10.831969 7.005980 8.928820 39 H 9.429577 7.383577 9.447043 5.001419 8.073497 40 H 7.129138 6.497551 7.548215 2.760983 5.623678 41 H 3.366816 5.165699 4.088616 3.167176 4.521378 42 H 3.386801 7.828389 4.644978 6.929807 6.061190 43 H 2.135332 7.911372 3.972709 6.557250 4.570006 44 H 2.816150 5.159378 2.707780 3.629711 2.568559 45 H 4.111732 4.597306 3.801682 2.534803 3.068146 46 H 4.260627 7.379386 6.166134 2.657940 3.061181 47 H 4.436044 8.580404 6.760009 3.902091 2.514659 48 H 3.080707 7.836359 5.637055 3.751638 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727218 2.458531 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795569 10.074075 7.347592 5.466956 42 H 11.093998 12.212346 13.883345 11.584473 9.516854 43 H 9.714079 11.119688 13.085286 11.536959 9.243460 44 H 5.988524 7.000837 8.948010 8.245533 6.077310 45 H 4.831417 5.443071 7.240841 6.601209 4.560227 46 H 5.819989 6.901558 8.477864 6.381179 4.040664 47 H 5.394382 7.007798 8.907645 7.552418 5.154208 48 H 6.715050 8.126553 9.938011 8.087107 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976010 4.531989 0.000000 45 H 4.538883 7.175204 6.084290 1.772636 0.000000 46 H 3.518183 6.439750 6.086297 4.761945 4.406861 47 H 4.912607 6.913852 6.011024 4.912791 4.850453 48 H 3.563288 5.176656 4.579749 4.426502 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509338307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084806273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000003 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2897 1737. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2709 2643. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000001172 0.000000763 2 9 0.000000365 0.000001615 0.000001094 3 9 -0.000000935 0.000000182 -0.000000311 4 8 -0.000000260 -0.000000022 -0.000000097 5 7 0.000000867 -0.000000065 0.000000332 6 7 0.000001041 -0.000000915 0.000000202 7 7 0.000001537 -0.000000967 0.000000194 8 7 -0.000000200 0.000000005 -0.000000128 9 7 -0.000000169 -0.000002717 -0.000001762 10 6 0.000001410 -0.000001186 -0.000000020 11 6 0.000001322 -0.000000201 0.000000368 12 6 0.000000799 0.000000219 0.000000326 13 6 -0.000000084 0.000000352 0.000000192 14 6 -0.000000361 0.000000912 0.000000295 15 6 -0.000001037 0.000001071 0.000000134 16 6 -0.000000167 0.000000674 0.000000269 17 6 0.000000214 0.000000749 0.000000400 18 6 -0.000000110 0.000000042 0.000000099 19 6 -0.000000022 -0.000002496 -0.000001168 20 6 -0.000000132 -0.000000550 -0.000000382 21 6 0.000000206 -0.000000736 -0.000000447 22 6 0.000000000 -0.000001271 -0.000000604 23 6 -0.000000214 -0.000001690 -0.000001045 24 6 -0.000000449 -0.000001477 -0.000001340 25 6 -0.000000571 -0.000000854 -0.000000716 26 6 -0.000000187 0.000000688 0.000000305 27 6 -0.000000486 0.000000360 -0.000000036 28 6 -0.000000647 0.000000577 -0.000000035 29 6 -0.000000416 0.000001040 0.000000481 30 6 -0.000000083 0.000001408 0.000000689 31 6 0.000000014 0.000001130 0.000000694 32 1 0.000001511 -0.000001716 -0.000000201 33 1 0.000001233 0.000000208 0.000000718 34 1 -0.000000307 -0.000000283 -0.000000232 35 1 -0.000000122 0.000001360 0.000000693 36 1 0.000000192 0.000000671 0.000000448 37 1 0.000000497 -0.000000472 -0.000000013 38 1 0.000000439 -0.000001484 -0.000000599 39 1 -0.000000727 -0.000001837 -0.000001403 40 1 -0.000000694 -0.000000796 -0.000000799 41 1 -0.000000658 -0.000000090 -0.000000366 42 1 -0.000000503 0.000001209 0.000000450 43 1 0.000000079 0.000001823 0.000001079 44 1 0.000000926 0.000000711 0.000000753 45 1 0.000000757 0.000000060 0.000000470 46 1 -0.000001336 0.000000765 -0.000000205 47 1 -0.000001315 0.000001469 0.000000256 48 1 -0.000001233 0.000001351 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002717 RMS 0.000000848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000611 RMS 0.000000128 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 9.09D-13 DEPred=-2.19D-12 R=-4.15D-01 Trust test=-4.15D-01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00005 0.00215 0.00489 0.00635 Eigenvalues --- 0.00825 0.01238 0.01425 0.01515 0.01700 Eigenvalues --- 0.01828 0.01953 0.02086 0.02108 0.02131 Eigenvalues --- 0.02156 0.02161 0.02174 0.02186 0.02208 Eigenvalues --- 0.02217 0.02240 0.02246 0.02257 0.02264 Eigenvalues --- 0.02279 0.02295 0.02363 0.02440 0.02510 Eigenvalues --- 0.02746 0.03304 0.04077 0.04503 0.04922 Eigenvalues --- 0.05042 0.05443 0.05622 0.05736 0.05900 Eigenvalues --- 0.06235 0.06557 0.07006 0.07460 0.08038 Eigenvalues --- 0.08510 0.09489 0.09559 0.09713 0.12873 Eigenvalues --- 0.13375 0.14647 0.15384 0.15683 0.15967 Eigenvalues --- 0.15994 0.15997 0.16003 0.16007 0.16014 Eigenvalues --- 0.16027 0.16091 0.16120 0.17910 0.18147 Eigenvalues --- 0.18526 0.19628 0.21155 0.21799 0.22016 Eigenvalues --- 0.22670 0.23152 0.23533 0.23948 0.24063 Eigenvalues --- 0.24209 0.24634 0.24789 0.24921 0.25117 Eigenvalues --- 0.25765 0.26248 0.26567 0.26921 0.28377 Eigenvalues --- 0.28864 0.29912 0.30129 0.32439 0.33156 Eigenvalues --- 0.33947 0.34178 0.34339 0.34559 0.34674 Eigenvalues --- 0.34869 0.35211 0.35264 0.35421 0.35510 Eigenvalues --- 0.35531 0.35569 0.35602 0.35729 0.35974 Eigenvalues --- 0.36073 0.36236 0.36435 0.36516 0.39943 Eigenvalues --- 0.40293 0.40442 0.41324 0.42493 0.43290 Eigenvalues --- 0.45069 0.45526 0.45851 0.46774 0.46813 Eigenvalues --- 0.47098 0.47483 0.47734 0.48059 0.49147 Eigenvalues --- 0.49862 0.49982 0.51800 0.52024 0.53199 Eigenvalues --- 0.53875 0.54020 0.55929 0.59620 0.62676 Eigenvalues --- 0.67835 0.78582 1.27756 Eigenvalue 1 is 3.44D-09 Eigenvector: D15 D16 D13 D14 D12 1 0.42466 0.41117 0.39213 0.33202 0.23022 D9 D66 D64 D10 D30 1 -0.22319 -0.13033 -0.12517 -0.12370 0.11644 Eigenvalue 2 is 4.64D-05 Eigenvector: D63 D65 D64 D67 D66 1 -0.32476 -0.27720 -0.26479 -0.24836 -0.21723 D38 D68 D35 D10 D16 1 0.20218 -0.18840 0.18059 0.16362 -0.15966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.68946402D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22617 0.67641 0.07610 -0.02655 0.04786 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64480 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00001 0.00001 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11060 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14274 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24440 0.00000 0.00000 0.00000 0.00000 1.24440 D6 -0.87053 0.00000 0.00000 0.00000 0.00000 -0.87052 D7 -2.97054 0.00000 0.00000 0.00000 0.00000 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00002 0.00001 3.08521 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14065 0.00000 0.00000 -0.00001 0.00000 3.14064 D12 -3.07973 0.00000 0.00000 -0.00002 -0.00002 -3.07975 D13 0.06792 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.763180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991777 7.925936 6.672870 2 9 0 -2.016722 10.808398 2.836432 3 9 0 2.401817 9.484248 -0.008839 4 8 0 1.073542 8.395160 4.459969 5 7 0 1.118813 11.162700 5.088461 6 7 0 2.141141 10.899665 5.933423 7 7 0 2.716639 12.529612 4.474746 8 7 0 -0.509376 7.358204 6.484846 9 7 0 3.786692 4.284910 11.984559 10 6 0 3.070474 11.743857 5.526182 11 6 0 1.482729 12.129587 4.227316 12 6 0 -0.105867 10.394577 5.141463 13 6 0 -0.065424 9.168554 4.188088 14 6 0 -1.363916 8.315538 4.368347 15 6 0 -1.368323 7.099397 3.430970 16 6 0 -1.496658 7.856798 5.797004 17 6 0 -2.208059 7.236916 8.038215 18 6 0 -0.889399 7.009057 7.764253 19 6 0 2.996934 4.748105 11.272883 20 6 0 0.111143 6.432789 8.681731 21 6 0 -0.107153 6.404059 10.064310 22 6 0 0.833385 5.849654 10.917475 23 6 0 2.017890 5.320645 10.392510 24 6 0 2.251808 5.352553 9.013685 25 6 0 1.302032 5.905764 8.169078 26 6 0 0.056818 9.654381 2.746427 27 6 0 1.182306 9.332426 1.990218 28 6 0 1.304638 9.809488 0.695278 29 6 0 0.340826 10.608779 0.103119 30 6 0 -0.787646 10.936468 0.846329 31 6 0 -0.908121 10.458282 2.139718 32 1 0 4.035989 11.799219 6.008479 33 1 0 0.825753 12.505556 3.456236 34 1 0 0.919304 7.960241 5.317097 35 1 0 -2.220497 8.950646 4.131622 36 1 0 -2.756248 7.023400 8.943594 37 1 0 -1.010054 6.833126 10.484820 38 1 0 0.659248 5.832753 11.987167 39 1 0 3.171024 4.943657 8.610107 40 1 0 1.477350 5.927334 7.100001 41 1 0 1.958693 8.715581 2.422249 42 1 0 0.471847 10.964801 -0.911438 43 1 0 -1.573582 11.558430 0.434879 44 1 0 -0.944838 11.045766 4.893658 45 1 0 -0.215945 10.058775 6.173030 46 1 0 -0.485726 6.482542 3.612136 47 1 0 -2.261928 6.493583 3.598099 48 1 0 -1.360939 7.421090 2.387154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652303 4.243739 4.787554 0.000000 5 N 5.466620 3.876692 5.517769 2.838367 0.000000 6 N 5.978018 5.185316 6.114068 3.095703 1.352147 7 N 7.655821 5.296354 5.429171 4.449009 2.190467 8 N 2.553426 5.242790 7.427184 2.771468 4.367503 9 N 9.349800 12.646096 13.145060 8.993041 10.098403 10 C 7.255501 5.830043 6.015762 4.042069 2.082865 11 C 6.608526 3.990771 5.078145 3.763975 1.344945 12 C 4.094859 3.022546 5.800240 2.419319 1.446604 13 C 4.035069 2.885069 4.878641 1.403318 2.487912 14 C 2.848254 2.997877 5.891212 2.440478 3.845626 15 C 3.718694 3.811900 5.633272 2.949669 5.044161 16 C 1.734157 4.212765 7.180148 2.946765 4.274542 17 C 1.718467 6.312735 9.542355 4.991420 5.931349 18 C 2.540035 6.323707 8.796569 4.085671 5.333435 19 C 8.192886 11.534192 12.249998 7.963431 9.106121 20 C 3.986618 7.605345 9.491290 4.753986 6.024869 21 C 4.705213 8.676801 10.828242 6.063593 6.993335 22 C 6.079431 9.900278 11.621299 6.945262 7.892232 23 C 6.761658 10.172897 11.210310 6.748294 7.941718 24 C 6.292607 9.281435 9.924684 5.601973 7.102737 25 C 4.975593 7.967877 8.994076 4.472895 6.095830 26 C 5.262928 2.374747 3.622079 2.357031 2.981272 27 C 6.428718 3.623307 2.346590 2.643855 3.599034 28 C 7.598589 4.076002 1.343638 4.028229 4.600628 29 C 7.839994 3.615090 2.350487 4.941571 5.075995 30 C 6.918820 2.342550 3.607344 4.793815 4.656334 31 C 5.594986 1.355355 4.064570 3.683345 3.646883 32 H 8.051909 6.904992 6.651144 4.770911 3.124341 33 H 6.774451 3.368110 4.859941 4.238424 2.133848 34 H 4.139547 4.783926 5.734635 0.973454 3.216804 35 H 2.846550 2.273825 6.228478 3.356646 4.118218 36 H 2.454839 7.222917 10.621086 6.054082 6.856526 37 H 4.433105 8.678364 11.348400 6.563547 7.238644 38 H 6.778875 10.754246 12.659942 7.962178 8.729930 39 H 7.115265 9.728475 9.772148 5.791023 7.435729 40 H 4.914260 7.362836 8.002618 3.636344 5.619956 41 H 6.572554 4.511690 2.587933 2.244652 3.715169 42 H 8.874295 4.501551 2.594515 5.984739 6.037923 43 H 7.356549 2.554678 4.505876 5.763236 5.390864 44 H 4.133871 2.331835 6.137827 3.359711 2.076121 45 H 3.536112 3.864921 6.737823 2.713847 2.043653 46 H 4.210910 4.653890 5.519022 2.609262 5.163135 47 H 3.469659 4.388381 6.610945 3.934994 5.954095 48 H 4.613227 3.479332 4.914848 3.342465 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457719 6.418032 0.000000 9 N 9.114772 11.203455 7.625496 0.000000 10 C 1.319911 1.359458 5.741804 9.892396 0.000000 11 C 2.203863 1.320522 5.641899 11.270405 2.087289 12 C 2.435438 3.601309 3.344706 9.965340 3.472421 13 C 3.303312 4.372500 2.957966 9.973653 4.272767 14 C 4.627375 5.866913 2.475136 10.038995 5.723440 15 C 5.746360 6.874855 3.182913 10.375905 6.757503 16 C 4.744600 6.429264 1.302478 8.885832 6.003438 17 C 6.063120 8.059999 2.305035 7.760478 7.381445 18 C 5.260508 7.368914 1.379566 6.862783 6.565659 19 C 8.190477 10.336589 6.483218 1.159634 9.053757 20 C 5.623796 7.852298 2.463278 5.388109 6.850005 21 C 6.506115 8.760104 3.726223 4.831167 7.694502 22 C 7.214819 9.469807 4.871030 3.508435 8.295314 23 C 7.143117 9.352935 5.080212 2.595386 8.126914 24 C 6.345921 8.504599 4.247564 3.510245 7.326776 25 C 5.535459 7.715217 2.868348 4.833073 6.647979 26 C 4.006504 4.281202 4.423662 11.317521 4.601638 27 C 4.350226 4.330019 5.192400 11.495525 4.677951 28 C 5.415384 4.865923 6.543588 12.811301 5.495234 29 C 6.108861 5.333406 7.212178 13.893665 6.176487 30 C 5.870065 5.289946 6.683882 13.756015 6.118659 31 C 4.887230 4.783478 5.352534 12.532865 5.380527 32 H 2.098876 2.150928 6.372589 9.604194 1.080692 33 H 3.231963 2.147882 6.119664 12.209770 3.147005 34 H 3.242369 4.981880 1.940931 8.135417 4.357408 35 H 5.105786 6.107540 3.316847 10.932705 6.143387 36 H 6.933325 8.957760 3.347532 7.717309 8.240881 37 H 6.868914 9.080703 4.065240 5.634838 8.084186 38 H 8.032274 10.272159 5.828226 3.489518 9.082923 39 H 6.610547 8.651843 4.887957 3.492838 7.467491 40 H 5.150301 7.212342 2.524458 5.647081 6.232728 41 H 4.139064 4.397051 4.943534 10.696270 4.476708 42 H 7.045772 6.041416 8.287059 14.896841 6.985896 43 H 6.668367 5.972413 7.441541 14.663961 6.893693 44 H 3.259712 3.972871 4.039755 10.880139 4.124336 45 H 2.514033 4.193954 2.734303 9.117702 3.749461 46 H 5.639129 6.896832 3.003299 9.653011 6.632614 47 H 6.652392 7.873264 3.486017 10.573399 7.727703 48 H 6.077917 6.861609 4.185714 11.333311 6.940982 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341561 1.553606 0.000000 14 C 4.761328 2.550058 1.564037 0.000000 15 C 5.836564 3.921453 2.559724 1.535479 0.000000 16 C 5.440348 2.967213 2.521458 1.506362 2.487619 17 C 7.216861 4.772966 4.810986 3.917133 4.685165 18 C 6.660085 4.353699 4.258089 3.669365 4.360605 19 C 10.315963 8.894061 8.894534 8.911577 9.277911 20 C 7.360473 5.317551 5.263879 4.932122 5.495787 21 C 8.329459 6.337086 6.494164 6.138176 6.787875 22 C 9.198773 7.409509 7.556958 7.334834 7.902983 23 C 9.200962 7.604513 7.592197 7.529710 7.943138 24 C 8.332406 6.780467 6.574026 6.590289 6.879210 25 C 7.369268 5.594468 5.325789 5.230664 5.568234 26 C 3.217592 2.512082 1.526223 2.538033 3.004592 27 C 3.594297 3.566216 2.532650 3.629435 3.683462 28 C 4.229642 4.701108 3.806256 4.779592 4.687571 29 C 4.541564 5.062640 4.350431 5.133932 5.129478 30 C 4.243726 4.382539 3.848957 4.427863 4.662689 31 C 3.587129 3.107756 2.563075 3.125042 3.627841 32 H 3.130626 4.458666 5.201520 6.632122 7.611733 33 H 1.080526 2.857296 3.530635 4.814857 5.834481 34 H 4.346093 2.647228 1.924675 2.497891 3.087356 35 H 4.881465 2.752522 2.166798 1.092306 2.155049 36 H 8.141581 5.731104 5.870014 4.953897 5.685168 37 H 8.568711 6.484824 6.781990 6.303491 7.067960 38 H 10.027139 8.261918 8.513422 8.264613 8.883915 39 H 8.584684 7.244448 6.919437 7.065960 7.216395 40 H 6.835225 5.128227 4.622219 4.608497 4.788881 41 H 3.891047 3.804676 2.724045 3.871312 3.833876 42 H 5.365203 6.107087 5.433260 6.185850 6.097874 43 H 4.904063 5.065637 4.698151 5.102203 5.376027 44 H 2.740759 1.090563 2.189776 2.811711 4.229967 45 H 3.310522 1.090417 2.180629 2.759274 4.195806 46 H 6.011853 4.217481 2.779035 2.168627 1.091928 47 H 6.795801 4.716813 3.511152 2.172379 1.092462 48 H 5.800223 4.243000 2.824067 2.173746 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365958 0.000000 19 C 7.735734 6.614319 5.703154 0.000000 20 C 3.596453 2.537604 1.474765 4.228477 0.000000 21 C 4.717105 3.035214 2.503636 3.719971 1.400002 22 C 5.973019 4.411918 3.775580 2.453705 2.420792 23 C 6.316866 5.203215 4.267411 1.435753 2.792725 24 C 5.537985 4.938905 3.764607 2.454494 2.420651 25 C 4.155230 3.756305 2.486666 3.721084 1.399565 26 C 3.866603 6.243142 5.750796 10.267243 6.753476 27 C 4.883231 7.243204 6.559686 10.510791 7.370999 28 C 6.139044 8.536737 7.913698 11.847666 8.752711 29 C 6.585596 8.990662 8.553620 12.890540 9.543805 30 C 5.873351 8.211423 7.955664 12.701649 9.082096 31 C 4.526570 6.845385 6.597947 11.457324 7.748641 32 H 6.796881 7.995160 7.091392 8.860689 7.165841 33 H 5.699451 7.612957 7.191124 11.224618 8.043318 34 H 2.465337 4.208097 3.188217 7.078541 3.782458 35 H 2.119893 4.265969 4.328695 9.791861 5.699091 36 H 3.490293 1.079728 2.208207 6.610723 2.939273 37 H 4.822893 2.753932 2.728917 4.585227 2.160667 38 H 6.860234 5.078124 4.649193 2.674218 3.403876 39 H 6.179579 5.875427 4.633398 2.675616 3.403750 40 H 3.776951 4.022126 2.685676 4.594851 2.150320 41 H 4.905704 7.147541 6.289742 9.754615 6.914166 42 H 7.651005 10.058593 9.631641 13.909746 10.615937 43 H 6.516163 8.768623 8.653590 13.591632 9.855002 44 H 3.360068 5.098166 4.953626 9.792477 6.061695 45 H 2.574941 3.925598 3.505183 8.033324 4.421351 46 H 2.772041 4.808917 4.204788 8.592103 5.104852 47 H 2.697995 4.502230 4.416604 9.465972 5.610568 48 H 3.440253 5.717169 5.413439 10.251443 6.539531 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788221 2.425582 1.398891 0.000000 25 C 2.413711 2.788631 2.408000 1.386174 0.000000 26 C 8.008927 9.046825 9.004980 7.912157 6.708788 27 C 8.684987 9.588919 9.348321 8.143237 7.066446 28 C 10.068211 10.972496 10.709564 9.484582 8.431889 29 C 10.821538 11.825488 11.689674 10.520359 9.386265 30 C 10.294512 11.398746 11.425326 10.350077 9.126741 31 C 8.937418 10.065849 10.152115 9.127160 7.871683 32 H 7.919795 8.351781 8.078638 7.333081 6.846571 33 H 9.042413 9.998559 10.057636 9.169751 8.123730 34 H 5.100132 5.985498 5.825304 4.715969 3.535697 35 H 6.793241 8.061647 8.386868 7.535405 6.162838 36 H 2.942328 4.261379 5.271728 5.279893 4.280025 37 H 1.084508 2.133700 3.385936 3.872477 3.401235 38 H 2.147356 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407247 2.156107 1.083988 2.147857 40 H 3.394856 3.872187 3.391293 2.142975 1.083572 41 H 8.246936 9.035968 8.663380 7.405599 6.430577 42 H 11.899691 12.892580 12.728942 11.540089 10.427791 43 H 11.020159 12.176552 12.286702 11.257994 10.001981 44 H 6.998772 8.151566 8.473024 7.720482 6.495877 45 H 5.339555 6.428651 6.726359 6.025583 4.851387 46 H 6.463747 7.450408 7.320626 6.160171 4.928943 47 H 6.816374 7.973009 8.115211 7.141732 5.825907 48 H 7.845066 8.947114 8.939468 7.825708 6.543568 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824643 2.428643 1.385082 0.000000 30 C 2.442793 2.786063 2.381292 1.390392 0.000000 31 C 1.394798 2.379031 2.720964 2.393794 1.384207 32 H 5.574506 5.511352 6.296778 7.067153 7.117554 33 H 3.037151 3.513559 3.888574 3.882822 3.446259 34 H 3.197240 3.608350 4.992936 5.876645 5.635546 35 H 2.756841 4.038618 4.997263 5.053574 4.097523 36 H 7.296594 8.318248 9.606654 10.029995 9.206150 37 H 8.305445 9.122017 10.490551 11.129247 10.477947 38 H 10.017936 10.604730 11.989066 12.811807 12.339355 39 H 8.140759 8.187749 9.476510 10.605304 10.576441 40 H 5.904440 6.147486 7.491424 8.494938 8.326467 41 H 2.145592 1.081631 2.146357 3.402948 3.867588 42 H 3.907610 3.404263 2.147050 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162605 1.083431 44 H 2.747702 3.986256 4.920866 4.979272 4.051854 45 H 3.461148 4.469743 5.690350 6.120156 5.428713 46 H 3.332322 3.678966 4.773053 5.479253 5.251505 47 H 4.011555 4.744160 5.669390 5.993667 5.430007 48 H 2.669588 3.206066 3.958811 4.274830 3.880810 31 32 33 34 35 31 C 0.000000 32 H 6.419474 0.000000 33 H 2.988456 4.161547 0.000000 34 H 4.435700 4.992944 4.912378 0.000000 35 H 2.821875 7.126050 4.730029 3.499230 0.000000 36 H 7.842622 8.806693 8.543762 5.247746 5.211179 37 H 9.099059 8.376292 9.216704 5.630112 6.805306 38 H 10.992016 9.096473 10.831935 7.005973 8.928817 39 H 9.429553 7.383453 9.446958 5.001393 8.073493 40 H 7.129122 6.497468 7.548153 2.760955 5.623679 41 H 3.366817 5.165755 4.088593 3.167178 4.521375 42 H 3.386801 7.828449 4.644970 6.929809 6.061186 43 H 2.135331 7.911402 3.972713 6.557248 4.570004 44 H 2.816145 5.159376 2.707796 3.629710 2.568566 45 H 4.111730 4.597300 3.801690 2.534809 3.068147 46 H 4.260627 7.379392 6.166116 2.657931 3.061181 47 H 4.436046 8.580412 6.760009 3.902086 2.514661 48 H 3.080715 7.836380 5.637052 3.751635 2.474176 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727218 2.458528 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745898 4.297049 4.956070 2.473170 0.000000 41 H 8.223265 8.795575 10.074071 7.347568 5.466935 42 H 11.094002 12.212348 13.883336 11.584453 9.516841 43 H 9.714084 11.119684 13.085269 11.536935 9.243446 44 H 5.988541 7.000834 8.947987 8.245487 6.077277 45 H 4.831425 5.443064 7.240816 6.601162 4.560189 46 H 5.819986 6.901565 8.477873 6.381200 4.040684 47 H 5.394384 7.007810 8.907661 7.552448 5.154237 48 H 6.715054 8.126562 9.938019 8.087121 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950596 2.519672 0.000000 44 H 4.468569 5.976009 4.531981 0.000000 45 H 4.538895 7.175209 6.084284 1.772634 0.000000 46 H 3.518164 6.439744 6.086299 4.761942 4.406858 47 H 4.912589 6.913843 6.011028 4.912796 4.850454 48 H 3.563270 5.176648 4.579757 4.426508 4.754077 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774106 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322642 0.0729779 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512899512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088367647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000008 -0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000000959 0.000001165 2 9 -0.000000244 0.000002036 0.000001394 3 9 -0.000001463 0.000000437 0.000000240 4 8 -0.000001540 0.000000612 -0.000000389 5 7 -0.000000085 -0.000000013 0.000000494 6 7 0.000001170 -0.000001232 0.000000351 7 7 0.000000769 -0.000001495 -0.000000568 8 7 0.000001280 -0.000000234 -0.000000093 9 7 -0.000000201 -0.000002671 -0.000001806 10 6 0.000001790 -0.000000670 0.000000043 11 6 0.000002148 0.000000735 0.000000346 12 6 0.000001819 0.000000087 -0.000000157 13 6 0.000000158 -0.000000575 -0.000000097 14 6 -0.000000981 0.000000365 -0.000000070 15 6 0.000000003 0.000000349 0.000000134 16 6 0.000000144 0.000001090 -0.000000473 17 6 0.000001068 0.000000667 0.000000297 18 6 -0.000000644 -0.000000040 0.000000732 19 6 0.000001649 -0.000003590 0.000000377 20 6 0.000000090 -0.000000866 -0.000000522 21 6 0.000000405 -0.000000264 -0.000001906 22 6 -0.000000693 -0.000000915 -0.000000134 23 6 -0.000000852 -0.000001382 -0.000001264 24 6 0.000000079 -0.000001624 -0.000002485 25 6 -0.000002649 -0.000000103 -0.000000101 26 6 -0.000000753 0.000000714 0.000000481 27 6 -0.000001094 0.000001017 0.000000582 28 6 0.000000202 0.000000533 -0.000001349 29 6 -0.000000647 0.000000896 0.000001656 30 6 -0.000000339 0.000001430 0.000000067 31 6 0.000001167 0.000000376 0.000000905 32 1 0.000001457 -0.000001869 -0.000000069 33 1 0.000001013 -0.000000037 0.000001242 34 1 -0.000000144 -0.000000287 0.000000134 35 1 0.000000365 0.000001494 0.000000697 36 1 -0.000000132 0.000000758 0.000000245 37 1 0.000000374 -0.000000449 -0.000000274 38 1 0.000000627 -0.000001593 -0.000000629 39 1 -0.000000828 -0.000001944 -0.000001176 40 1 -0.000000817 -0.000000748 -0.000000997 41 1 -0.000000419 -0.000000251 -0.000000435 42 1 -0.000000336 0.000001191 0.000000267 43 1 0.000000223 0.000001679 0.000000980 44 1 0.000000649 0.000001342 0.000000577 45 1 0.000000968 -0.000000276 0.000000679 46 1 -0.000001911 0.000001003 -0.000000241 47 1 -0.000001668 0.000001462 0.000000514 48 1 -0.000001317 0.000001896 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002762 RMS 0.000000420 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 1.16D-10 DEPred=-6.76D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00257 0.00402 0.00642 Eigenvalues --- 0.00862 0.00937 0.01080 0.01543 0.01631 Eigenvalues --- 0.01766 0.01845 0.01951 0.02002 0.02066 Eigenvalues --- 0.02112 0.02141 0.02165 0.02173 0.02181 Eigenvalues --- 0.02210 0.02221 0.02227 0.02234 0.02245 Eigenvalues --- 0.02264 0.02273 0.02283 0.02315 0.02476 Eigenvalues --- 0.02583 0.03229 0.03557 0.03679 0.03940 Eigenvalues --- 0.04752 0.05054 0.05325 0.05491 0.05613 Eigenvalues --- 0.05656 0.06223 0.06456 0.06827 0.07195 Eigenvalues --- 0.08138 0.08313 0.09071 0.09536 0.10836 Eigenvalues --- 0.13899 0.14257 0.15219 0.15518 0.15953 Eigenvalues --- 0.15987 0.15991 0.16001 0.16005 0.16012 Eigenvalues --- 0.16020 0.16028 0.16104 0.17885 0.17971 Eigenvalues --- 0.18865 0.18915 0.19730 0.21931 0.22156 Eigenvalues --- 0.22442 0.22954 0.23267 0.23566 0.23948 Eigenvalues --- 0.24142 0.24672 0.24814 0.24936 0.25033 Eigenvalues --- 0.25095 0.25855 0.26383 0.26784 0.27742 Eigenvalues --- 0.28030 0.28773 0.29530 0.30228 0.31186 Eigenvalues --- 0.33116 0.33610 0.34325 0.34407 0.34527 Eigenvalues --- 0.34690 0.34785 0.34987 0.35243 0.35441 Eigenvalues --- 0.35494 0.35529 0.35566 0.35596 0.35666 Eigenvalues --- 0.35719 0.35929 0.36114 0.36421 0.37631 Eigenvalues --- 0.38524 0.40385 0.41187 0.42539 0.42716 Eigenvalues --- 0.43127 0.43991 0.45829 0.46062 0.46656 Eigenvalues --- 0.46952 0.47164 0.47500 0.47695 0.47772 Eigenvalues --- 0.48229 0.49561 0.50068 0.52161 0.53056 Eigenvalues --- 0.53652 0.54015 0.55434 0.58379 0.60592 Eigenvalues --- 0.64727 0.69670 1.27715 Eigenvalue 1 is 3.05D-09 Eigenvector: D6 D7 D5 D17 D19 1 0.27119 0.26333 0.26189 -0.25390 -0.24897 D18 D13 D74 D73 D76 1 -0.24133 0.23772 0.22344 0.22064 0.21397 Eigenvalue 2 is 2.30D-05 Eigenvector: D16 D15 D14 D13 D19 1 0.44001 0.43411 0.27186 0.22986 0.19850 D18 D38 D10 D24 D35 1 0.19260 -0.18689 -0.17081 0.14444 -0.14285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.95102938D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01751 0.09378 0.60660 -0.05933 0.34143 Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.198891D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925962 6.672881 2 9 0 -2.016730 10.808387 2.836420 3 9 0 2.401841 9.484268 -0.008818 4 8 0 1.073548 8.395178 4.459975 5 7 0 1.118797 11.162724 5.088450 6 7 0 2.141138 10.899692 5.933396 7 7 0 2.716613 12.529636 4.474708 8 7 0 -0.509361 7.358203 6.484852 9 7 0 3.786677 4.284858 11.984562 10 6 0 3.070464 11.743884 5.526141 11 6 0 1.482699 12.129612 4.227299 12 6 0 -0.105873 10.394588 5.141459 13 6 0 -0.065422 9.168560 4.188089 14 6 0 -1.363907 8.315536 4.368352 15 6 0 -1.368313 7.099391 3.430981 16 6 0 -1.496642 7.856803 5.797011 17 6 0 -2.208043 7.236941 8.038226 18 6 0 -0.889387 7.009065 7.764262 19 6 0 2.996920 4.748059 11.272887 20 6 0 0.111146 6.432783 8.681738 21 6 0 -0.107149 6.404057 10.064316 22 6 0 0.833381 5.849637 10.917481 23 6 0 2.017879 5.320612 10.392515 24 6 0 2.251796 5.352517 9.013689 25 6 0 1.302024 5.905742 8.169085 26 6 0 0.056819 9.654382 2.746428 27 6 0 1.182316 9.332438 1.990229 28 6 0 1.304653 9.809496 0.695287 29 6 0 0.340835 10.608772 0.103120 30 6 0 -0.787646 10.936452 0.846320 31 6 0 -0.908123 10.458273 2.139711 32 1 0 4.035986 11.799247 6.008425 33 1 0 0.825705 12.505579 3.456232 34 1 0 0.919316 7.960258 5.317104 35 1 0 -2.220489 8.950641 4.131627 36 1 0 -2.756237 7.023435 8.943605 37 1 0 -1.010046 6.833135 10.484823 38 1 0 0.659244 5.832737 11.987173 39 1 0 3.171005 4.943607 8.610110 40 1 0 1.477340 5.927310 7.100006 41 1 0 1.958706 8.715601 2.422265 42 1 0 0.471859 10.964790 -0.911438 43 1 0 -1.573586 11.558403 0.434860 44 1 0 -0.944853 11.045771 4.893660 45 1 0 -0.215937 10.058782 6.173027 46 1 0 -0.485716 6.482539 3.612146 47 1 0 -2.261918 6.493578 3.598117 48 1 0 -1.360936 7.421087 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652292 4.243739 4.787545 0.000000 5 N 5.466599 3.876690 5.517750 2.838369 0.000000 6 N 5.978003 5.185312 6.114025 3.095692 1.352147 7 N 7.655800 5.296340 5.429121 4.449002 2.190467 8 N 2.553428 5.242803 7.427180 2.771470 4.367518 9 N 9.349799 12.646124 13.145067 8.993064 10.098464 10 C 7.255485 5.830034 6.015704 4.042056 2.082865 11 C 6.608502 3.990762 5.078126 3.763979 1.344945 12 C 4.094837 3.022550 5.800230 2.419317 1.446602 13 C 4.035056 2.885072 4.878636 1.403316 2.487914 14 C 2.848248 2.997883 5.891215 2.440476 3.845626 15 C 3.718697 3.811902 5.633287 2.949675 5.044165 16 C 1.734156 4.212771 7.180144 2.946759 4.274540 17 C 1.718465 6.312734 9.542349 4.991416 5.931342 18 C 2.540033 6.323715 8.796566 4.085674 5.333446 19 C 8.192885 11.534220 12.250007 7.963455 9.106181 20 C 3.986613 7.605360 9.491291 4.753998 6.024900 21 C 4.705208 8.676814 10.828239 6.063600 6.993361 22 C 6.079427 9.900297 11.621300 6.945275 7.892272 23 C 6.761655 10.172921 11.210317 6.748315 7.941771 24 C 6.292602 9.281459 9.924692 5.601997 7.102794 25 C 4.975587 7.967896 8.994084 4.472917 6.095879 26 C 5.262916 2.374748 3.622078 2.357027 2.981268 27 C 6.428708 3.623307 2.346590 2.643848 3.599022 28 C 7.598583 4.076005 1.343637 4.028223 4.600614 29 C 7.839987 3.615091 2.350487 4.941563 5.075983 30 C 6.918813 2.342551 3.607344 4.793811 4.656329 31 C 5.594976 1.355356 4.064570 3.683341 3.646878 32 H 8.051894 6.904983 6.651073 4.770893 3.124341 33 H 6.774418 3.368095 4.859949 4.238433 2.133845 34 H 4.139540 4.783931 5.734626 0.973455 3.216809 35 H 2.846541 2.273829 6.228481 3.356640 4.118210 36 H 2.454834 7.222911 10.621080 6.054079 6.856517 37 H 4.433097 8.678371 11.348391 6.563546 7.238657 38 H 6.778871 10.754265 12.659942 7.962190 8.729967 39 H 7.115259 9.728501 9.772161 5.791052 7.435796 40 H 4.914252 7.362853 8.002627 3.636370 5.620006 41 H 6.572545 4.511692 2.587930 2.244646 3.715158 42 H 8.874289 4.501552 2.594513 5.984731 6.037911 43 H 7.356545 2.554680 4.505875 5.763234 5.390862 44 H 4.133842 2.331847 6.137829 3.359712 2.076119 45 H 3.536092 3.864933 6.737806 2.713834 2.043651 46 H 4.210915 4.653892 5.519035 2.609274 5.163146 47 H 3.469663 4.388380 6.610965 3.934999 5.954095 48 H 4.613223 3.479324 4.914870 3.342469 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457734 6.418046 0.000000 9 N 9.114847 11.203540 7.625496 0.000000 10 C 1.319911 1.359459 5.741819 9.892484 0.000000 11 C 2.203863 1.320521 5.641914 11.270475 2.087289 12 C 2.435437 3.601307 3.344718 9.965380 3.472420 13 C 3.303305 4.372494 2.957972 9.973676 4.272759 14 C 4.627371 5.866907 2.475138 10.039000 5.723434 15 C 5.746357 6.874849 3.182909 10.375898 6.757497 16 C 4.744599 6.429259 1.302479 8.885833 6.003435 17 C 6.063121 8.059995 2.305037 7.760479 7.381447 18 C 5.260525 7.368928 1.379567 6.862785 6.565677 19 C 8.190551 10.336671 6.483220 1.159634 9.053843 20 C 5.623835 7.852336 2.463278 5.388113 6.850048 21 C 6.506153 8.760141 3.726222 4.831172 7.694545 22 C 7.214872 9.469861 4.871029 3.508440 8.295374 23 C 7.143184 9.353005 5.080212 2.595389 8.126990 24 C 6.345991 8.504672 4.247561 3.510248 7.326854 25 C 5.535518 7.715274 2.868344 4.833077 6.648041 26 C 4.006488 4.281184 4.423665 11.317542 4.601617 27 C 4.350195 4.329986 5.192400 11.495541 4.677911 28 C 5.415351 4.865883 6.543588 12.811315 5.495189 29 C 6.108833 5.333368 7.212179 13.893681 6.176448 30 C 5.870049 5.289922 6.683888 13.756038 6.118635 31 C 4.887217 4.783458 5.352541 12.532888 5.380508 32 H 2.098875 2.150930 6.372600 9.604291 1.080692 33 H 3.231962 2.147883 6.119675 12.209832 3.147005 34 H 3.242366 4.981879 1.940933 8.135436 4.357403 35 H 5.105778 6.107527 3.316849 10.932711 6.143376 36 H 6.933326 8.957755 3.347535 7.717314 8.240883 37 H 6.868940 9.080727 4.065237 5.634845 8.084216 38 H 8.032326 10.272213 5.828226 3.489523 9.082983 39 H 6.610625 8.651928 4.887953 3.492839 7.467579 40 H 5.150358 7.212399 2.524451 5.647085 6.232787 41 H 4.139030 4.397022 4.943531 10.696283 4.476667 42 H 7.045742 6.041377 8.287060 14.896856 6.985855 43 H 6.668356 5.972393 7.441550 14.663986 6.893675 44 H 3.259713 3.972872 4.039765 10.880174 4.124338 45 H 2.514032 4.193955 2.734312 9.117733 3.749462 46 H 5.639132 6.896834 3.003296 9.653004 6.632613 47 H 6.652389 7.873258 3.486011 10.573382 7.727697 48 H 6.077908 6.861597 4.185710 11.333307 6.940969 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341563 1.553607 0.000000 14 C 4.761327 2.550059 1.564035 0.000000 15 C 5.836567 3.921456 2.559726 1.535478 0.000000 16 C 5.440345 2.967210 2.521453 1.506360 2.487618 17 C 7.216853 4.772957 4.810981 3.917130 4.685166 18 C 6.660097 4.353706 4.258092 3.669365 4.360602 19 C 10.316031 8.894100 8.894557 8.911583 9.277905 20 C 7.360505 5.317571 5.263889 4.932123 5.495781 21 C 8.329487 6.337102 6.494172 6.138176 6.787869 22 C 9.198816 7.409534 7.556971 7.334836 7.902976 23 C 9.201021 7.604548 7.592217 7.529714 7.943130 24 C 8.332470 6.780504 6.574047 6.590291 6.879200 25 C 7.369320 5.594500 5.325807 5.230666 5.568225 26 C 3.217588 2.512080 1.526222 2.538033 3.004596 27 C 3.594287 3.566209 2.532646 3.629437 3.683473 28 C 4.229628 4.701102 3.806254 4.779596 4.687583 29 C 4.541548 5.062636 4.350428 5.133934 5.129483 30 C 4.243715 4.382540 3.848957 4.427865 4.662691 31 C 3.587120 3.107757 2.563075 3.125044 3.627842 32 H 3.130627 4.458664 5.201508 6.632113 7.611722 33 H 1.080525 2.857290 3.530639 4.814854 5.834486 34 H 4.346100 2.647229 1.924676 2.497891 3.087362 35 H 4.881456 2.752517 2.166793 1.092306 2.155049 36 H 8.141570 5.731092 5.870007 4.953892 5.685168 37 H 8.568725 6.484830 6.781990 6.303487 7.067952 38 H 10.027181 8.261942 8.513435 8.264615 8.883908 39 H 8.584758 7.244491 6.919462 7.065963 7.216383 40 H 6.835278 5.128259 4.622238 4.608497 4.788869 41 H 3.891041 3.804668 2.724041 3.871313 3.833888 42 H 5.365187 6.107084 5.433257 6.185852 6.097880 43 H 4.904055 5.065642 4.698152 5.102207 5.376027 44 H 2.740758 1.090564 2.189783 2.811714 4.229972 45 H 3.310522 1.090418 2.180626 2.759274 4.195805 46 H 6.011864 4.217489 2.779041 2.168627 1.091927 47 H 6.795801 4.716812 3.511152 2.172376 1.092462 48 H 5.800220 4.242997 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614318 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228480 0.000000 21 C 4.717103 3.035209 2.503634 3.719975 1.400001 22 C 5.973017 4.411914 3.775579 2.453709 2.420791 23 C 6.316865 5.203212 4.267410 1.435755 2.792726 24 C 5.537983 4.938901 3.764605 2.454497 2.420650 25 C 4.155226 3.756300 2.486662 3.721088 1.399563 26 C 3.866599 6.243137 5.750797 10.267264 6.753485 27 C 4.883227 7.243198 6.559685 10.510808 7.371004 28 C 6.139043 8.536734 7.913699 11.847681 8.752716 29 C 6.585594 8.990658 8.553620 12.890556 9.543810 30 C 5.873351 8.211421 7.955667 12.701672 9.082105 31 C 4.526571 6.845382 6.597951 11.457348 7.748651 32 H 6.796876 7.995163 7.091411 8.860783 7.165885 33 H 5.699443 7.612939 7.191128 11.224677 8.043342 34 H 2.465333 4.208095 3.188221 7.078560 3.782470 35 H 2.119892 4.265963 4.328694 9.791867 5.699091 36 H 3.490292 1.079728 2.208209 6.610726 2.939273 37 H 4.822889 2.753924 2.728913 4.585233 2.160664 38 H 6.860233 5.078120 4.649192 2.674221 3.403876 39 H 6.179576 5.875422 4.633396 2.675617 3.403750 40 H 3.776945 4.022119 2.685671 4.594855 2.150317 41 H 4.905698 7.147535 6.289740 9.754629 6.914169 42 H 7.651004 10.058590 9.631641 13.909761 10.615942 43 H 6.516167 8.768623 8.653597 13.591658 9.855014 44 H 3.360063 5.098149 4.953627 9.792512 6.061709 45 H 2.574937 3.925588 3.505187 8.033356 4.421367 46 H 2.772041 4.808921 4.204788 8.592097 5.104849 47 H 2.697993 4.502229 4.416597 9.465956 5.610555 48 H 3.440248 5.717166 5.413435 10.251441 6.539526 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008932 9.046836 9.004998 7.912176 6.708804 27 C 8.684989 9.588925 9.348334 8.143252 7.066459 28 C 10.068213 10.972503 10.709576 9.484595 8.431901 29 C 10.821541 11.825496 11.689686 10.520372 9.386275 30 C 10.294520 11.398759 11.425344 10.350095 9.126755 31 C 8.937427 10.065863 10.152134 9.127179 7.871698 32 H 7.919842 8.351848 8.078720 7.333162 6.846634 33 H 9.042431 9.998592 10.057686 9.169806 8.123774 34 H 5.100138 5.985509 5.825322 4.715989 3.535717 35 H 6.793240 8.061648 8.386871 7.535407 6.162839 36 H 2.942327 4.261378 5.271729 5.279893 4.280023 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246935 9.035972 8.663391 7.405613 6.430589 42 H 11.899694 12.892587 12.728955 11.540101 10.427801 43 H 11.020170 12.176570 12.286723 11.258014 10.001997 44 H 6.998781 8.151585 8.473053 7.720514 6.495903 45 H 5.339568 6.428671 6.726387 6.025612 4.851412 46 H 6.463743 7.450403 7.320620 6.160161 4.928935 47 H 6.816361 7.972994 8.115193 7.141712 5.825889 48 H 7.845060 8.947109 8.939463 7.825703 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574481 5.511304 6.296723 7.067106 7.117526 33 H 3.037158 3.513568 3.888583 3.882826 3.446260 34 H 3.197239 3.608344 4.992931 5.876640 5.635545 35 H 2.756839 4.038618 4.997268 5.053577 4.097527 36 H 7.296587 8.318241 9.606649 10.029988 9.206144 37 H 8.305444 9.122012 10.490547 11.129244 10.477950 38 H 10.017947 10.604735 11.989072 12.811815 12.339368 39 H 8.140782 8.187768 9.476527 10.605321 10.576462 40 H 5.904456 6.147501 7.491436 8.494948 8.326480 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747711 3.986260 4.920873 4.979280 4.051867 45 H 3.461143 4.469730 5.690340 6.120151 5.428716 46 H 3.332327 3.678977 4.773063 5.479256 5.251505 47 H 4.011559 4.744173 5.669406 5.993676 5.430009 48 H 2.669589 3.206080 3.958827 4.274836 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419453 0.000000 33 H 2.988453 4.161549 0.000000 34 H 4.435700 4.992934 4.912387 0.000000 35 H 2.821876 7.126037 4.730015 3.499227 0.000000 36 H 7.842615 8.806699 8.543739 5.247745 5.211170 37 H 9.099061 8.376326 9.216707 5.630112 6.805301 38 H 10.992030 9.096541 10.831965 7.005983 8.928818 39 H 9.429575 7.383546 9.447026 5.001417 8.073496 40 H 7.129137 6.497527 7.548201 2.760980 5.623678 41 H 3.366816 5.165704 4.088607 3.167170 4.521375 42 H 3.386801 7.828398 4.644974 6.929803 6.061191 43 H 2.135333 7.911380 3.972711 6.557249 4.570010 44 H 2.816157 5.159378 2.707788 3.629713 2.568562 45 H 4.111733 4.597300 3.801684 2.534799 3.068146 46 H 4.260628 7.379385 6.166129 2.657942 3.061181 47 H 4.436047 8.580402 6.760008 3.902092 2.514659 48 H 3.080709 7.836361 5.637052 3.751639 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727216 2.458532 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745895 4.297045 4.956069 2.473173 0.000000 41 H 8.223259 8.795567 10.074074 7.347586 5.466950 42 H 11.093997 12.212346 13.883344 11.584468 9.516850 43 H 9.714080 11.119690 13.085287 11.536957 9.243459 44 H 5.988518 7.000832 8.948004 8.245525 6.077304 45 H 4.831414 5.443069 7.240836 6.601194 4.560213 46 H 5.819990 6.901560 8.477868 6.381188 4.040673 47 H 5.394381 7.007797 8.907646 7.552426 5.154216 48 H 6.715049 8.126553 9.938014 8.087115 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468572 5.976018 4.531997 0.000000 45 H 4.538879 7.175204 6.084294 1.772637 0.000000 46 H 3.518179 6.439747 6.086297 4.761950 4.406859 47 H 4.912605 6.913853 6.011028 4.912795 4.850451 48 H 3.563288 5.176655 4.579749 4.426507 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514117257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089585107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000004 0.000009 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2263 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000329 0.000001116 0.000000690 2 9 0.000000616 0.000001394 0.000000972 3 9 -0.000000576 0.000000092 -0.000000587 4 8 -0.000000117 -0.000000899 0.000000341 5 7 0.000000871 0.000000339 0.000000089 6 7 0.000001682 -0.000001088 0.000000386 7 7 0.000001317 -0.000000548 0.000000126 8 7 -0.000000581 0.000000224 -0.000000110 9 7 -0.000000349 -0.000002665 -0.000001824 10 6 0.000001030 -0.000001351 -0.000000017 11 6 0.000001300 -0.000000693 0.000000316 12 6 0.000000739 -0.000000235 0.000000750 13 6 -0.000000364 0.000001058 0.000000231 14 6 -0.000000263 0.000001036 0.000000294 15 6 -0.000001365 0.000001457 0.000000191 16 6 0.000000281 0.000000726 0.000000635 17 6 -0.000000072 0.000000700 0.000000257 18 6 0.000000106 -0.000000022 -0.000000033 19 6 0.000000310 -0.000002685 -0.000000887 20 6 -0.000000273 -0.000000400 -0.000000351 21 6 0.000000000 -0.000000738 -0.000000480 22 6 0.000000003 -0.000001253 -0.000000519 23 6 -0.000000351 -0.000001547 -0.000001141 24 6 -0.000000556 -0.000001436 -0.000001476 25 6 -0.000000198 -0.000001028 -0.000000978 26 6 -0.000000230 0.000000820 0.000000143 27 6 -0.000000096 0.000000167 -0.000000542 28 6 -0.000001137 0.000000623 0.000000663 29 6 -0.000000387 0.000001126 0.000000087 30 6 0.000000054 0.000001392 0.000000832 31 6 -0.000000499 0.000001305 0.000000704 32 1 0.000001528 -0.000001599 -0.000000253 33 1 0.000001384 0.000000276 0.000000717 34 1 -0.000000212 -0.000000094 -0.000000356 35 1 -0.000000234 0.000001381 0.000000639 36 1 0.000000299 0.000000534 0.000000483 37 1 0.000000638 -0.000000511 0.000000033 38 1 0.000000486 -0.000001442 -0.000000496 39 1 -0.000000636 -0.000001865 -0.000001395 40 1 -0.000000724 -0.000000835 -0.000000677 41 1 -0.000000749 0.000000011 -0.000000377 42 1 -0.000000534 0.000001228 0.000000528 43 1 0.000000042 0.000001862 0.000001152 44 1 0.000001039 0.000000477 0.000000608 45 1 0.000000564 0.000000255 0.000000523 46 1 -0.000001066 0.000000556 -0.000000223 47 1 -0.000001216 0.000001540 0.000000178 48 1 -0.000001173 0.000001241 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000156 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.65D-10 DEPred=-1.20D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00006 0.00228 0.00395 0.00538 Eigenvalues --- 0.00831 0.01111 0.01190 0.01461 0.01627 Eigenvalues --- 0.01810 0.01861 0.01970 0.02059 0.02099 Eigenvalues --- 0.02133 0.02155 0.02171 0.02191 0.02207 Eigenvalues --- 0.02208 0.02219 0.02241 0.02246 0.02255 Eigenvalues --- 0.02268 0.02278 0.02289 0.02372 0.02446 Eigenvalues --- 0.02540 0.03163 0.03386 0.04283 0.04713 Eigenvalues --- 0.04801 0.05000 0.05289 0.05558 0.05609 Eigenvalues --- 0.05930 0.06348 0.06494 0.06661 0.07374 Eigenvalues --- 0.08249 0.08707 0.09105 0.09672 0.12434 Eigenvalues --- 0.13065 0.14702 0.15006 0.15735 0.15873 Eigenvalues --- 0.15952 0.15982 0.16000 0.16005 0.16009 Eigenvalues --- 0.16018 0.16048 0.16104 0.16910 0.17831 Eigenvalues --- 0.18373 0.19291 0.19759 0.21638 0.22012 Eigenvalues --- 0.22354 0.22621 0.23090 0.23279 0.23771 Eigenvalues --- 0.24188 0.24488 0.24855 0.24914 0.24946 Eigenvalues --- 0.25233 0.25241 0.25776 0.26332 0.27221 Eigenvalues --- 0.27992 0.28743 0.29990 0.30574 0.32162 Eigenvalues --- 0.32998 0.33234 0.34088 0.34367 0.34507 Eigenvalues --- 0.34621 0.34836 0.34988 0.35295 0.35441 Eigenvalues --- 0.35509 0.35518 0.35561 0.35599 0.35637 Eigenvalues --- 0.35850 0.35984 0.36108 0.36324 0.37101 Eigenvalues --- 0.39279 0.40251 0.41690 0.42361 0.42998 Eigenvalues --- 0.43166 0.44748 0.45795 0.46055 0.46725 Eigenvalues --- 0.46993 0.47291 0.47320 0.47754 0.47936 Eigenvalues --- 0.48143 0.49685 0.50272 0.51922 0.52995 Eigenvalues --- 0.53649 0.53718 0.55466 0.58123 0.59807 Eigenvalues --- 0.64695 0.68084 1.27466 Eigenvalue 1 is 3.11D-08 Eigenvector: D5 D6 D7 D75 D76 1 -0.29280 -0.28323 -0.27686 0.20595 0.20176 D24 D17 D10 D61 D19 1 -0.18798 0.18762 0.18576 0.16816 0.16653 Eigenvalue 2 is 5.85D-05 Eigenvector: D65 D67 D63 D66 D68 1 -0.36434 -0.35058 -0.34359 -0.26897 -0.25521 D64 D76 D75 D74 D73 1 -0.24822 0.19941 0.19786 0.17208 0.17053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.61363889D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.43279 -0.10653 0.53158 0.54956 0.45817 Iteration 1 RMS(Cart)= 0.00005470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56126 R4 2.53911 0.00000 0.00000 -0.00001 0.00000 2.53910 R5 2.65188 0.00000 0.00000 -0.00001 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00001 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00002 0.00002 2.71321 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 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0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.661403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991731 7.926053 6.672908 2 9 0 -2.016724 10.808360 2.836441 3 9 0 2.401833 9.484288 -0.008838 4 8 0 1.073573 8.395189 4.459997 5 7 0 1.118784 11.162751 5.088437 6 7 0 2.141117 10.899776 5.933413 7 7 0 2.716565 12.529693 4.474681 8 7 0 -0.509368 7.358170 6.484850 9 7 0 3.786647 4.284758 11.984557 10 6 0 3.070425 11.743982 5.526142 11 6 0 1.482681 12.129606 4.227244 12 6 0 -0.105875 10.394596 5.141456 13 6 0 -0.065400 9.168557 4.188095 14 6 0 -1.363881 8.315528 4.368351 15 6 0 -1.368251 7.099373 3.430990 16 6 0 -1.496637 7.856811 5.797016 17 6 0 -2.208030 7.237008 8.038250 18 6 0 -0.889387 7.009075 7.764273 19 6 0 2.996905 4.747986 11.272886 20 6 0 0.111139 6.432771 8.681743 21 6 0 -0.107133 6.404082 10.064328 22 6 0 0.833391 5.849652 10.917491 23 6 0 2.017863 5.320564 10.392512 24 6 0 2.251755 5.352425 9.013675 25 6 0 1.301988 5.905672 8.169079 26 6 0 0.056834 9.654377 2.746429 27 6 0 1.182326 9.332441 1.990218 28 6 0 1.304650 9.809504 0.695275 29 6 0 0.340820 10.608778 0.103122 30 6 0 -0.787658 10.936447 0.846332 31 6 0 -0.908121 10.458257 2.139719 32 1 0 4.035932 11.799396 6.008449 33 1 0 0.825693 12.505521 3.456150 34 1 0 0.919311 7.960229 5.317101 35 1 0 -2.220466 8.950621 4.131599 36 1 0 -2.756227 7.023539 8.943635 37 1 0 -1.010001 6.833207 10.484845 38 1 0 0.659279 5.832785 11.987190 39 1 0 3.170941 4.943466 8.610090 40 1 0 1.477286 5.927204 7.099998 41 1 0 1.958725 8.715610 2.422248 42 1 0 0.471835 10.964803 -0.911435 43 1 0 -1.573604 11.558396 0.434882 44 1 0 -0.944861 11.045760 4.893636 45 1 0 -0.215952 10.058801 6.173027 46 1 0 -0.485637 6.482547 3.612171 47 1 0 -2.261840 6.493539 3.598128 48 1 0 -1.360874 7.421056 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896612 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652285 4.243733 4.787577 0.000000 5 N 5.466542 3.876660 5.517760 2.838377 0.000000 6 N 5.977960 5.185290 6.114076 3.095733 1.352148 7 N 7.655738 5.296305 5.429133 4.449018 2.190464 8 N 2.553425 5.242787 7.427211 2.771487 4.367571 9 N 9.349816 12.646127 13.145126 8.993076 10.098551 10 C 7.255438 5.830006 6.015749 4.042091 2.082863 11 C 6.608440 3.990722 5.078084 3.763962 1.344947 12 C 4.094778 3.022523 5.800240 2.419321 1.446603 13 C 4.035037 2.885063 4.878645 1.403313 2.487914 14 C 2.848257 2.997860 5.891213 2.440477 3.845625 15 C 3.718752 3.811902 5.633274 2.949661 5.044157 16 C 1.734153 4.212735 7.180159 2.946769 4.274546 17 C 1.718467 6.312683 9.542365 4.991412 5.931318 18 C 2.540035 6.323685 8.796594 4.085678 5.333467 19 C 8.192903 11.534219 12.250059 7.963463 9.106259 20 C 3.986617 7.605336 9.491324 4.753999 6.024940 21 C 4.705213 8.676782 10.828261 6.063588 6.993374 22 C 6.079431 9.900268 11.621327 6.945263 7.892296 23 C 6.761661 10.172906 11.210357 6.748314 7.941832 24 C 6.292606 9.281452 9.924744 5.602009 7.102886 25 C 4.975589 7.967887 8.994136 4.472936 6.095966 26 C 5.262897 2.374747 3.622078 2.357038 2.981264 27 C 6.428706 3.623307 2.346589 2.643875 3.599033 28 C 7.598576 4.076007 1.343634 4.028252 4.600619 29 C 7.839961 3.615091 2.350487 4.941585 5.075971 30 C 6.918771 2.342551 3.607344 4.793824 4.656307 31 C 5.594934 1.355358 4.064568 3.683348 3.646861 32 H 8.051852 6.904957 6.651146 4.770943 3.124339 33 H 6.774347 3.368045 4.859857 4.238394 2.133845 34 H 4.139520 4.783914 5.734654 0.973455 3.216865 35 H 2.846549 2.273794 6.228456 3.356641 4.118209 36 H 2.454831 7.222849 10.621094 6.054073 6.856481 37 H 4.433107 8.678331 11.348402 6.563526 7.238639 38 H 6.778881 10.754233 12.659962 7.962172 8.729975 39 H 7.115268 9.728509 9.772232 5.791081 7.435919 40 H 4.914257 7.362861 8.002699 3.636419 5.620129 41 H 6.572559 4.511691 2.587931 2.244679 3.715181 42 H 8.874263 4.501553 2.594513 5.984754 6.037896 43 H 7.356491 2.554681 4.505875 5.763243 5.390831 44 H 4.133770 2.331803 6.137818 3.359710 2.076117 45 H 3.536020 3.864896 6.737827 2.713845 2.043663 46 H 4.210977 4.653885 5.519025 2.609242 5.163123 47 H 3.469742 4.388386 6.610948 3.934980 5.954089 48 H 4.613269 3.479340 4.914850 3.342465 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457816 6.418105 0.000000 9 N 9.114964 11.203672 7.625509 0.000000 10 C 1.319912 1.359459 5.741897 9.892629 0.000000 11 C 2.203867 1.320517 5.641953 11.270572 2.087289 12 C 2.435441 3.601304 3.344756 9.965434 3.472421 13 C 3.303327 4.372493 2.957988 9.973694 4.272772 14 C 4.627393 5.866901 2.475136 10.039006 5.723447 15 C 5.746377 6.874837 3.182879 10.375863 6.757507 16 C 4.744627 6.429265 1.302481 8.885849 6.003459 17 C 6.063108 8.059973 2.305034 7.760494 7.381435 18 C 5.260566 7.368957 1.379567 6.862797 6.565721 19 C 8.190657 10.336785 6.483232 1.159633 9.053973 20 C 5.623901 7.852393 2.463277 5.388126 6.850121 21 C 6.506178 8.760167 3.726223 4.831184 7.694578 22 C 7.214911 9.469904 4.871030 3.508453 8.295426 23 C 7.143274 9.353098 5.080212 2.595399 8.127100 24 C 6.346129 8.504803 4.247560 3.510263 7.327012 25 C 5.535650 7.715391 2.868343 4.833091 6.648184 26 C 4.006510 4.281176 4.423680 11.317567 4.601628 27 C 4.350242 4.329996 5.192426 11.495582 4.677949 28 C 5.415391 4.865885 6.543614 12.811362 5.495219 29 C 6.108849 5.333348 7.212193 13.893719 6.176453 30 C 5.870048 5.289889 6.683891 13.756064 6.118622 31 C 4.887219 4.783434 5.352543 12.532908 5.380500 32 H 2.098874 2.150932 6.372691 9.604467 1.080692 33 H 3.231963 2.147880 6.119692 12.209910 3.147004 34 H 3.242466 4.981947 1.940937 8.135457 4.357496 35 H 5.105795 6.107514 3.316858 10.932732 6.143382 36 H 6.933298 8.957719 3.347532 7.717339 8.240856 37 H 6.868920 9.080711 4.065240 5.634852 8.084203 38 H 8.032338 10.272233 5.828231 3.489531 9.083007 39 H 6.610807 8.652104 4.887957 3.492852 7.467788 40 H 5.150541 7.212556 2.524454 5.647095 6.232979 41 H 4.139097 4.397048 4.943568 10.696331 4.476725 42 H 7.045755 6.041352 8.287074 14.896898 6.985855 43 H 6.668341 5.972348 7.441546 14.664006 6.893647 44 H 3.259709 3.972860 4.039794 10.880233 4.124330 45 H 2.514046 4.193965 2.734361 9.117799 3.749476 46 H 5.639141 6.896810 3.003260 9.652955 6.632613 47 H 6.652406 7.873246 3.485959 10.573319 7.727706 48 H 6.077932 6.861586 4.185689 11.333276 6.940982 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341541 1.553611 0.000000 14 C 4.761304 2.550058 1.564035 0.000000 15 C 5.836529 3.921452 2.559717 1.535479 0.000000 16 C 5.440339 2.967209 2.521456 1.506363 2.487624 17 C 7.216829 4.772927 4.810970 3.917136 4.685191 18 C 6.660114 4.353713 4.258095 3.669367 4.360597 19 C 10.316116 8.894148 8.894572 8.911588 9.277873 20 C 7.360545 5.317592 5.263893 4.932121 5.495758 21 C 8.329506 6.337102 6.494164 6.138175 6.787858 22 C 9.198848 7.409542 7.556965 7.334834 7.902957 23 C 9.201087 7.604581 7.592221 7.529709 7.943092 24 C 8.332561 6.780559 6.574062 6.590283 6.879145 25 C 7.369401 5.594552 5.325824 5.230660 5.568176 26 C 3.217547 2.512082 1.526225 2.538027 3.004586 27 C 3.594250 3.566221 2.532655 3.629435 3.683458 28 C 4.229583 4.701110 3.806263 4.779593 4.687574 29 C 4.541491 5.062630 4.350432 5.133924 5.129479 30 C 4.243658 4.382525 3.848958 4.427851 4.662691 31 C 3.587074 3.107745 2.563075 3.125029 3.627838 32 H 3.130627 4.458666 5.201531 6.632137 7.611748 33 H 1.080524 2.857285 3.530597 4.814809 5.834420 34 H 4.346134 2.647263 1.924673 2.497865 3.087301 35 H 4.881432 2.752521 2.166794 1.092306 2.155051 36 H 8.141535 5.731052 5.869992 4.953896 5.685198 37 H 8.568715 6.484809 6.781976 6.303492 7.067960 38 H 10.027197 8.261939 8.513425 8.264617 8.883899 39 H 8.584880 7.244568 6.919490 7.065959 7.216320 40 H 6.835389 5.128341 4.622276 4.608495 4.788808 41 H 3.891015 3.804689 2.724052 3.871317 3.833870 42 H 5.365127 6.107076 5.433261 6.185843 6.097879 43 H 4.903995 5.065619 4.698150 5.102191 5.376032 44 H 2.740758 1.090563 2.189779 2.811703 4.229961 45 H 3.310537 1.090419 2.180632 2.759275 4.195804 46 H 6.011810 4.217471 2.779017 2.168626 1.091929 47 H 6.795768 4.716810 3.511144 2.172376 1.092461 48 H 5.800182 4.243000 2.824064 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226547 1.365956 0.000000 19 C 7.735752 6.614336 5.703170 0.000000 20 C 3.596455 2.537602 1.474764 4.228494 0.000000 21 C 4.717107 3.035214 2.503635 3.719989 1.400002 22 C 5.973021 4.411919 3.775580 2.453725 2.420794 23 C 6.316870 5.203218 4.267413 1.435767 2.792728 24 C 5.537985 4.938905 3.764607 2.454512 2.420653 25 C 4.155229 3.756301 2.486662 3.721101 1.399564 26 C 3.866600 6.243128 5.750802 10.267285 6.753492 27 C 4.883240 7.243206 6.559706 10.510844 7.371027 28 C 6.139053 8.536740 7.913718 11.847723 8.752741 29 C 6.585590 8.990646 8.553626 12.890589 9.543822 30 C 5.873336 8.211394 7.955660 12.701692 9.082104 31 C 4.526554 6.845355 6.597941 11.457363 7.748646 32 H 6.796910 7.995157 7.091464 8.860939 7.165973 33 H 5.699418 7.612906 7.191130 11.224743 8.043364 34 H 2.465323 4.208083 3.188218 7.078578 3.782471 35 H 2.119896 4.265975 4.328706 9.791888 5.699102 36 H 3.490290 1.079727 2.208211 6.610754 2.939282 37 H 4.822896 2.753935 2.728917 4.585242 2.160667 38 H 6.860241 5.078132 4.649198 2.674232 3.403882 39 H 6.179584 5.875429 4.633402 2.675627 3.403756 40 H 3.776952 4.022121 2.685675 4.594865 2.150320 41 H 4.905723 7.147559 6.289773 9.754673 6.914204 42 H 7.651000 10.058578 9.631647 13.909797 10.615954 43 H 6.516144 8.768585 8.653580 13.591672 9.855004 44 H 3.360052 5.098116 4.953631 9.792563 6.061729 45 H 2.574936 3.925550 3.505197 8.033415 4.421396 46 H 2.772052 4.808953 4.204783 8.592051 5.104820 47 H 2.697991 4.502257 4.416579 9.465899 5.610513 48 H 3.440255 5.717188 5.413433 10.251412 6.539508 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407763 1.399468 0.000000 24 C 2.788226 2.425594 1.398897 0.000000 25 C 2.413711 2.788636 2.408004 1.386175 0.000000 26 C 8.008929 9.046835 9.005007 7.912195 6.708825 27 C 8.685000 9.588940 9.348359 8.143288 7.066498 28 C 10.068226 10.972521 10.709606 9.484637 8.431943 29 C 10.821541 11.825501 11.689706 10.520402 9.386304 30 C 10.294508 11.398751 11.425351 10.350112 9.126771 31 C 8.937413 10.065853 10.152137 9.127191 7.871709 32 H 7.919883 8.351911 8.078854 7.333355 6.846806 33 H 9.042440 9.998613 10.057733 9.169870 8.123827 34 H 5.100131 5.985506 5.825328 4.716005 3.535735 35 H 6.793254 8.061661 8.386881 7.535412 6.162843 36 H 2.942342 4.261394 5.271746 5.279906 4.280031 37 H 1.084506 2.133695 3.385938 3.872481 3.401233 38 H 2.147362 1.083907 2.156645 3.407127 3.872513 39 H 3.872206 3.407259 2.156112 1.083989 2.147864 40 H 3.394856 3.872191 3.391295 2.142972 1.083571 41 H 8.246958 9.035997 8.663426 7.405659 6.430640 42 H 11.899695 12.892594 12.728977 11.540134 10.427833 43 H 11.020150 12.176554 12.286723 11.258025 10.002006 44 H 6.998787 8.151598 8.473089 7.720566 6.495950 45 H 5.339572 6.428685 6.726431 6.025681 4.851479 46 H 6.463726 7.450375 7.320570 6.160092 4.928874 47 H 6.816340 7.972961 8.115132 7.141625 5.825808 48 H 7.845052 8.947092 8.939430 7.825654 6.543522 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405897 1.385435 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786063 2.381296 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393791 1.384206 32 H 5.574505 5.511362 6.296776 7.067128 7.117524 33 H 3.037083 3.513486 3.888488 3.882722 3.446164 34 H 3.197243 3.608364 4.992953 5.876652 5.635548 35 H 2.756821 4.038600 4.997243 5.053543 4.097490 36 H 7.296573 8.318247 9.606652 10.029970 9.206109 37 H 8.305434 9.122015 10.490550 11.129233 10.477928 38 H 10.017942 10.604744 11.989084 12.811814 12.339356 39 H 8.140815 8.187820 9.476585 10.605369 10.576496 40 H 5.904496 6.147560 7.491498 8.494997 8.326514 41 H 2.145592 1.081631 2.146358 3.402947 3.867589 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868991 3.377983 2.162604 1.083431 44 H 2.747697 3.986255 4.920860 4.979252 4.051831 45 H 3.461148 4.469750 5.690355 6.120148 5.428701 46 H 3.332310 3.678957 4.773055 5.479255 5.251505 47 H 4.011550 4.744156 5.669394 5.993672 5.430012 48 H 2.669585 3.206061 3.958814 4.274835 3.880816 31 32 33 34 35 31 C 0.000000 32 H 6.419454 0.000000 33 H 2.988376 4.161548 0.000000 34 H 4.435698 4.993044 4.912391 0.000000 35 H 2.821844 7.126050 4.729971 3.499213 0.000000 36 H 7.842580 8.806676 8.543697 5.247734 5.211178 37 H 9.099039 8.376312 9.216696 5.630098 6.805322 38 H 10.992016 9.096569 10.831977 7.005977 8.928837 39 H 9.429602 7.383801 9.447114 5.001447 8.073503 40 H 7.129165 6.497752 7.548275 2.761023 5.623683 41 H 3.366816 5.165787 4.088538 3.167200 4.521366 42 H 3.386799 7.828417 4.644870 6.929817 6.061155 43 H 2.135331 7.911360 3.972622 6.557247 4.569971 44 H 2.816127 5.159367 2.707790 3.629733 2.568555 45 H 4.111720 4.597312 3.801695 2.534844 3.068153 46 H 4.260620 7.379405 6.166048 2.657858 3.061181 47 H 4.436046 8.580425 6.759951 3.902021 2.514668 48 H 3.080716 7.836391 5.636982 3.751592 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336848 0.000000 38 H 4.727240 2.458531 0.000000 39 H 6.290412 4.956421 4.301644 0.000000 40 H 4.745901 4.297049 4.956076 2.473173 0.000000 41 H 8.223282 8.795582 10.074093 7.347648 5.467023 42 H 11.093978 12.212335 13.883344 11.584520 9.516901 43 H 9.714031 11.119659 13.085266 11.536985 9.243486 44 H 5.988472 7.000819 8.948009 8.245596 6.077372 45 H 4.831364 5.443046 7.240837 6.601286 4.560310 46 H 5.820031 6.901563 8.477851 6.381107 4.040596 47 H 5.394419 7.007806 8.907630 7.552324 5.154114 48 H 6.715076 8.126562 9.938006 8.087059 5.700657 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950596 2.519671 0.000000 44 H 4.468576 5.975988 4.531953 0.000000 45 H 4.538912 7.175199 6.084267 1.772636 0.000000 46 H 3.518152 6.439750 6.086302 4.761928 4.406848 47 H 4.912582 6.913852 6.011038 4.912789 4.850449 48 H 3.563262 5.176656 4.579767 4.426501 4.754077 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322659 0.0729769 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5496541603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5072008877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000072 0.000024 -0.000016 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 7.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000781 0.000000301 0.000001006 2 9 0.000000685 0.000001798 -0.000000301 3 9 0.000000575 -0.000000255 -0.000001495 4 8 -0.000000045 -0.000000873 -0.000000343 5 7 0.000000473 -0.000002168 -0.000001106 6 7 0.000001207 0.000000663 -0.000001478 7 7 0.000007084 -0.000002993 -0.000002860 8 7 -0.000000313 0.000002294 -0.000001787 9 7 0.000001583 -0.000003205 -0.000000441 10 6 0.000000118 0.000000122 0.000002979 11 6 -0.000002847 0.000000594 0.000006449 12 6 0.000001754 -0.000002199 -0.000001503 13 6 -0.000002519 0.000004212 -0.000000025 14 6 -0.000001087 -0.000000988 0.000000322 15 6 -0.000000262 0.000001027 0.000001449 16 6 0.000003468 -0.000000196 0.000000533 17 6 -0.000001330 0.000002175 0.000000069 18 6 -0.000000142 -0.000000897 -0.000001478 19 6 -0.000007678 0.000000979 -0.000007382 20 6 0.000000199 -0.000001247 0.000000265 21 6 0.000000879 0.000000013 -0.000001000 22 6 0.000006635 -0.000004735 -0.000002061 23 6 0.000001140 -0.000002148 0.000000908 24 6 -0.000000775 -0.000001591 0.000004645 25 6 -0.000000440 -0.000001767 -0.000000148 26 6 0.000000314 -0.000000302 0.000000637 27 6 -0.000000464 0.000000725 -0.000000094 28 6 -0.000003121 0.000000948 0.000002884 29 6 0.000000236 0.000000947 -0.000000180 30 6 0.000000323 0.000001202 -0.000000054 31 6 -0.000000687 0.000001433 0.000002949 32 1 0.000001750 -0.000001507 -0.000000705 33 1 0.000000675 0.000000802 -0.000000179 34 1 0.000000466 0.000000248 0.000000072 35 1 0.000000097 0.000001084 0.000001236 36 1 0.000000558 0.000000461 0.000001208 37 1 -0.000000702 -0.000000030 -0.000000287 38 1 0.000000239 -0.000001343 -0.000002050 39 1 -0.000002066 -0.000001198 -0.000001233 40 1 -0.000001126 -0.000000238 -0.000001570 41 1 -0.000000608 -0.000000261 -0.000000169 42 1 -0.000000591 0.000001245 0.000000482 43 1 -0.000000053 0.000001854 0.000000958 44 1 0.000000446 0.000001062 0.000000939 45 1 0.000002178 0.000000763 -0.000000021 46 1 -0.000002288 0.000000891 -0.000000663 47 1 -0.000001973 0.000000880 0.000000130 48 1 -0.000001181 0.000001418 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007678 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007913 RMS 0.000001080 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 5.88D-10 DEPred=-5.66D-11 R=-1.04D+01 Trust test=-1.04D+01 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00061 0.00279 0.00361 0.00506 Eigenvalues --- 0.00692 0.01033 0.01053 0.01449 0.01616 Eigenvalues --- 0.01767 0.01813 0.01904 0.02064 0.02084 Eigenvalues --- 0.02121 0.02137 0.02162 0.02167 0.02184 Eigenvalues --- 0.02200 0.02214 0.02221 0.02238 0.02245 Eigenvalues --- 0.02254 0.02272 0.02279 0.02293 0.02468 Eigenvalues --- 0.02629 0.02745 0.03001 0.03891 0.04187 Eigenvalues --- 0.04520 0.04988 0.05300 0.05517 0.05569 Eigenvalues --- 0.05730 0.06395 0.06423 0.06517 0.07288 Eigenvalues --- 0.07679 0.08280 0.08377 0.09374 0.10661 Eigenvalues --- 0.12301 0.13311 0.15527 0.15541 0.15859 Eigenvalues --- 0.15957 0.15979 0.16000 0.16004 0.16006 Eigenvalues --- 0.16015 0.16037 0.16083 0.17066 0.17612 Eigenvalues --- 0.18070 0.18887 0.20230 0.21279 0.21593 Eigenvalues --- 0.22146 0.22612 0.22858 0.23229 0.23676 Eigenvalues --- 0.24294 0.24518 0.24676 0.24799 0.24967 Eigenvalues --- 0.24998 0.25147 0.25773 0.26401 0.27047 Eigenvalues --- 0.28429 0.29087 0.29770 0.30340 0.31704 Eigenvalues --- 0.32124 0.32980 0.34020 0.34325 0.34593 Eigenvalues --- 0.34604 0.34792 0.34904 0.35288 0.35479 Eigenvalues --- 0.35493 0.35515 0.35562 0.35582 0.35651 Eigenvalues --- 0.35738 0.35928 0.36056 0.36507 0.37541 Eigenvalues --- 0.38768 0.40213 0.41106 0.42455 0.43170 Eigenvalues --- 0.43292 0.45204 0.45801 0.46429 0.46650 Eigenvalues --- 0.47040 0.47316 0.47752 0.47865 0.48054 Eigenvalues --- 0.48510 0.49224 0.49989 0.52267 0.52435 Eigenvalues --- 0.53622 0.53795 0.55427 0.58625 0.59678 Eigenvalues --- 0.64633 0.69132 1.27996 Eigenvalue 1 is 7.56D-09 Eigenvector: D76 D75 D74 D73 D65 1 0.31746 0.31557 0.28722 0.28533 -0.28227 D63 D67 D66 D64 D68 1 -0.27879 -0.27505 -0.21468 -0.21120 -0.20746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.25622070D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02362 0.10900 -0.03119 0.08676 0.81182 Iteration 1 RMS(Cart)= 0.00005669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00001 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56126 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 -0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00001 0.00000 0.00001 2.49542 R13 2.46133 0.00000 -0.00001 0.00000 -0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71321 -0.00001 -0.00002 0.00000 -0.00002 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64461 -0.00001 -0.00001 0.00000 -0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 -0.00001 -0.00001 0.00000 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95465 0.00000 0.00001 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 -0.00001 0.00000 -0.00001 1.92935 A23 1.86862 0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90766 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92726 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94334 0.00000 0.00001 0.00000 0.00001 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14463 0.00000 -0.00001 0.00000 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2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 -0.00001 0.00000 -0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 A66 2.09867 0.00000 -0.00001 0.00000 -0.00001 2.09867 A67 2.13996 0.00000 0.00000 0.00000 0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14275 0.00000 -0.00001 0.00000 -0.00002 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12824 0.00000 -0.00001 -0.00001 -0.00001 3.12823 D3 0.00822 0.00000 -0.00001 0.00000 -0.00001 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24447 0.00000 -0.00006 0.00000 -0.00007 1.24440 D6 -0.87046 0.00000 -0.00006 0.00000 -0.00006 -0.87052 D7 -2.97048 0.00000 -0.00007 0.00000 -0.00007 -2.97054 D8 0.00568 0.00000 -0.00001 0.00000 -0.00001 0.00567 D9 3.08521 0.00000 -0.00001 0.00000 -0.00002 3.08520 D10 -0.00704 0.00000 0.00004 0.00000 0.00003 -0.00701 D11 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D12 -3.07976 0.00000 0.00003 0.00000 0.00004 -3.07973 D13 0.06793 0.00000 0.00000 0.00000 0.00000 0.06793 D14 -1.59323 0.00000 0.00004 0.00000 0.00004 -1.59318 D15 2.54808 0.00000 0.00004 0.00000 0.00003 2.54812 D16 0.50350 0.00000 0.00004 0.00000 0.00004 0.50354 D17 1.47272 0.00000 0.00005 -0.00001 0.00004 1.47276 D18 -0.66916 0.00000 0.00004 -0.00001 0.00003 -0.66913 D19 -2.71374 0.00000 0.00004 -0.00001 0.00003 -2.71371 D20 -0.00270 0.00000 -0.00001 0.00000 -0.00001 -0.00271 D21 3.13200 0.00000 0.00001 0.00000 0.00001 3.13201 D22 -0.00132 0.00000 0.00003 0.00000 0.00003 -0.00129 D23 -3.13589 0.00000 0.00001 0.00000 0.00001 -3.13589 D24 0.00495 0.00000 -0.00004 0.00000 -0.00004 0.00491 D25 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13635 0.00000 0.00002 0.00001 0.00002 -3.13632 D28 0.01485 0.00000 -0.00001 0.00000 -0.00001 0.01484 D29 -3.13714 0.00000 -0.00001 0.00000 -0.00001 -3.13715 D30 0.94173 0.00000 -0.00001 -0.00001 -0.00002 0.94171 D31 3.06489 0.00000 -0.00002 -0.00001 -0.00002 3.06487 D32 -1.10220 0.00000 0.00000 -0.00001 -0.00001 -1.10220 D33 3.06790 0.00000 0.00000 -0.00001 -0.00001 3.06789 D34 -1.09212 0.00000 -0.00001 -0.00001 -0.00002 -1.09214 D35 1.02398 0.00000 0.00001 -0.00001 0.00000 1.02398 D36 -1.11995 0.00000 0.00000 -0.00001 0.00000 -1.11996 D37 1.00321 0.00000 -0.00001 -0.00001 -0.00001 1.00320 D38 3.11931 0.00000 0.00001 0.00000 0.00001 3.11931 D39 -1.03718 0.00000 -0.00001 0.00000 -0.00001 -1.03719 D40 1.09455 0.00000 -0.00001 0.00000 -0.00001 1.09453 D41 -3.12572 0.00000 -0.00001 0.00000 -0.00002 -3.12574 D42 3.13165 0.00000 0.00000 0.00000 -0.00001 3.13164 D43 -1.01981 0.00000 0.00000 0.00000 -0.00001 -1.01982 D44 1.04311 0.00000 -0.00001 0.00000 -0.00001 1.04310 D45 1.02738 0.00000 -0.00002 0.00000 -0.00002 1.02736 D46 -3.12408 0.00000 -0.00002 0.00000 -0.00002 -3.12410 D47 -1.06116 0.00000 -0.00002 0.00000 -0.00003 -1.06119 D48 -0.03121 0.00000 -0.00001 0.00000 -0.00001 -0.03123 D49 -3.13942 0.00000 -0.00001 0.00000 -0.00001 -3.13942 D50 2.04158 0.00000 -0.00002 0.00000 -0.00002 2.04157 D51 -1.06662 0.00000 -0.00001 0.00000 -0.00001 -1.06663 D52 -2.13256 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00484 0.00000 0.00002 0.00000 0.00002 1.00486 D55 3.10195 0.00000 0.00002 0.00000 0.00002 3.10198 D56 -1.08961 0.00000 0.00002 0.00000 0.00002 -1.08959 D57 -1.13366 0.00000 0.00002 0.00000 0.00002 -1.13364 D58 0.96346 0.00000 0.00002 0.00000 0.00002 0.96348 D59 3.05508 0.00000 0.00001 0.00000 0.00002 3.05510 D60 3.08271 0.00000 0.00002 0.00001 0.00003 3.08273 D61 -1.10336 0.00000 0.00002 0.00000 0.00003 -1.10333 D62 0.98826 0.00000 0.00002 0.00000 0.00002 0.98828 D63 2.36772 0.00000 0.00006 0.00001 0.00008 2.36780 D64 -0.78843 0.00000 0.00005 0.00001 0.00006 -0.78837 D65 -1.76721 0.00000 0.00007 0.00001 0.00009 -1.76712 D66 1.35983 0.00000 0.00006 0.00001 0.00007 1.35990 D67 0.30773 0.00000 0.00007 0.00001 0.00008 0.30781 D68 -2.84842 0.00000 0.00005 0.00001 0.00006 -2.84835 D69 -0.01461 0.00000 0.00002 0.00000 0.00002 -0.01460 D70 3.13827 0.00000 0.00001 0.00000 0.00002 3.13829 D71 3.10360 0.00000 0.00001 0.00000 0.00001 3.10361 D72 -0.02670 0.00000 0.00001 0.00000 0.00001 -0.02669 D73 2.83210 0.00000 0.00000 -0.00001 -0.00001 2.83210 D74 -0.30781 0.00000 0.00000 -0.00001 -0.00001 -0.30781 D75 -0.32130 0.00000 0.00000 -0.00001 -0.00001 -0.32130 D76 2.82198 0.00000 0.00000 -0.00001 -0.00001 2.82197 D77 3.13137 0.00000 -0.00001 0.00000 -0.00001 3.13136 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02954 D79 -0.01189 0.00000 -0.00001 0.00000 -0.00001 -0.01190 D80 3.11038 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00001 0.00000 0.00001 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13921 0.00000 0.00001 0.00000 0.00001 -3.13920 D85 0.00726 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13901 0.00000 0.00001 0.00000 0.00001 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 -0.00001 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 -0.00001 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00135 0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13457 0.00000 0.00000 0.00000 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.418530D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925952 6.672879 2 9 0 -2.016733 10.808383 2.836414 3 9 0 2.401845 9.484267 -0.008814 4 8 0 1.073545 8.395182 4.459980 5 7 0 1.118796 11.162727 5.088452 6 7 0 2.141134 10.899693 5.933402 7 7 0 2.716621 12.529628 4.474708 8 7 0 -0.509360 7.358211 6.484856 9 7 0 3.786685 4.284858 11.984556 10 6 0 3.070465 11.743879 5.526147 11 6 0 1.482706 12.129608 4.227297 12 6 0 -0.105877 10.394595 5.141456 13 6 0 -0.065425 9.168564 4.188090 14 6 0 -1.363909 8.315540 4.368355 15 6 0 -1.368315 7.099395 3.430985 16 6 0 -1.496642 7.856808 5.797014 17 6 0 -2.208046 7.236931 8.038224 18 6 0 -0.889388 7.009066 7.764263 19 6 0 2.996926 4.748058 11.272884 20 6 0 0.111146 6.432783 8.681738 21 6 0 -0.107148 6.404057 10.064316 22 6 0 0.833384 5.849637 10.917480 23 6 0 2.017881 5.320612 10.392512 24 6 0 2.251797 5.352518 9.013685 25 6 0 1.302023 5.905743 8.169083 26 6 0 0.056819 9.654384 2.746429 27 6 0 1.182318 9.332440 1.990232 28 6 0 1.304655 9.809495 0.695290 29 6 0 0.340836 10.608769 0.103119 30 6 0 -0.787646 10.936447 0.846316 31 6 0 -0.908124 10.458271 2.139709 32 1 0 4.035986 11.799241 6.008433 33 1 0 0.825717 12.505573 3.456226 34 1 0 0.919313 7.960266 5.317112 35 1 0 -2.220493 8.950645 4.131630 36 1 0 -2.756240 7.023417 8.943601 37 1 0 -1.010044 6.833134 10.484825 38 1 0 0.659248 5.832735 11.987172 39 1 0 3.171005 4.943608 8.610105 40 1 0 1.477338 5.927313 7.100004 41 1 0 1.958709 8.715605 2.422270 42 1 0 0.471860 10.964783 -0.911440 43 1 0 -1.573586 11.558395 0.434853 44 1 0 -0.944851 11.045781 4.893643 45 1 0 -0.215955 10.058797 6.173025 46 1 0 -0.485720 6.482541 3.612152 47 1 0 -2.261921 6.493583 3.598120 48 1 0 -1.360936 7.421089 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652290 4.243740 4.787547 0.000000 5 N 5.466607 3.876696 5.517750 2.838368 0.000000 6 N 5.978007 5.185319 6.114028 3.095690 1.352148 7 N 7.655808 5.296351 5.429114 4.448995 2.190466 8 N 2.553427 5.242803 7.427178 2.771465 4.367514 9 N 9.349802 12.646127 13.145058 8.993060 10.098464 10 C 7.255490 5.830043 6.015704 4.042051 2.082865 11 C 6.608513 3.990772 5.078118 3.763973 1.344945 12 C 4.094847 3.022550 5.800229 2.419318 1.446603 13 C 4.035059 2.885072 4.878636 1.403316 2.487914 14 C 2.848247 2.997880 5.891217 2.440475 3.845625 15 C 3.718689 3.811896 5.633288 2.949674 5.044164 16 C 1.734156 4.212771 7.180144 2.946755 4.274538 17 C 1.718465 6.312741 9.542349 4.991414 5.931349 18 C 2.540033 6.323718 8.796565 4.085671 5.333448 19 C 8.192888 11.534225 12.250000 7.963452 9.106182 20 C 3.986614 7.605363 9.491288 4.753994 6.024901 21 C 4.705210 8.676818 10.828236 6.063596 6.993362 22 C 6.079428 9.900301 11.621295 6.945270 7.892272 23 C 6.761655 10.172923 11.210310 6.748310 7.941771 24 C 6.292601 9.281459 9.924684 5.601991 7.102793 25 C 4.975585 7.967897 8.994078 4.472913 6.095879 26 C 5.262920 2.374748 3.622078 2.357028 2.981269 27 C 6.428711 3.623307 2.346590 2.643850 3.599021 28 C 7.598585 4.076004 1.343637 4.028224 4.600615 29 C 7.839990 3.615090 2.350487 4.941565 5.075986 30 C 6.918818 2.342551 3.607344 4.793812 4.656333 31 C 5.594981 1.355356 4.064570 3.683342 3.646882 32 H 8.051898 6.904991 6.651074 4.770889 3.124342 33 H 6.774431 3.368107 4.859935 4.238427 2.133844 34 H 4.139538 4.783931 5.734629 0.973454 3.216805 35 H 2.846541 2.273828 6.228486 3.356641 4.118211 36 H 2.454835 7.222919 10.621081 6.054077 6.856527 37 H 4.433100 8.678376 11.348390 6.563542 7.238658 38 H 6.778874 10.754270 12.659937 7.962185 8.729968 39 H 7.115258 9.728500 9.772152 5.791048 7.435795 40 H 4.914248 7.362852 8.002621 3.636365 5.620005 41 H 6.572547 4.511693 2.587930 2.244649 3.715156 42 H 8.874292 4.501552 2.594514 5.984733 6.037914 43 H 7.356550 2.554680 4.505874 5.763235 5.390868 44 H 4.133866 2.331840 6.137816 3.359711 2.076118 45 H 3.536097 3.864926 6.737811 2.713844 2.043653 46 H 4.210905 4.653888 5.519038 2.609275 5.163146 47 H 3.469652 4.388372 6.610967 3.934999 5.954095 48 H 4.613218 3.479317 4.914871 3.342469 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457725 6.418037 0.000000 9 N 9.114842 11.203530 7.625497 0.000000 10 C 1.319911 1.359459 5.741808 9.892473 0.000000 11 C 2.203863 1.320521 5.641908 11.270470 2.087289 12 C 2.435439 3.601307 3.344720 9.965387 3.472421 13 C 3.303304 4.372490 2.957971 9.973676 4.272756 14 C 4.627369 5.866904 2.475138 10.039001 5.723431 15 C 5.746355 6.874845 3.182910 10.375896 6.757493 16 C 4.744593 6.429255 1.302479 8.885834 6.003429 17 C 6.063123 8.060001 2.305037 7.760482 7.381449 18 C 5.260522 7.368926 1.379567 6.862786 6.565673 19 C 8.190547 10.336663 6.483221 1.159634 9.053835 20 C 5.623831 7.852331 2.463277 5.388115 6.850041 21 C 6.506148 8.760137 3.726221 4.831175 7.694538 22 C 7.214867 9.469856 4.871028 3.508443 8.295366 23 C 7.143178 9.352997 5.080211 2.595391 8.126981 24 C 6.345985 8.504662 4.247560 3.510250 7.326844 25 C 5.535513 7.715266 2.868343 4.833079 6.648032 26 C 4.006490 4.281182 4.423664 11.317539 4.601617 27 C 4.350195 4.329979 5.192398 11.495535 4.677909 28 C 5.415354 4.865879 6.543586 12.811309 5.495190 29 C 6.108838 5.333370 7.212179 13.893677 6.176453 30 C 5.870055 5.289928 6.683887 13.756036 6.118642 31 C 4.887222 4.783463 5.352540 12.532888 5.380513 32 H 2.098876 2.150930 6.372589 9.604278 1.080692 33 H 3.231962 2.147883 6.119671 12.209828 3.147005 34 H 3.242359 4.981869 1.940929 8.135432 4.357394 35 H 5.105777 6.107529 3.316850 10.932712 6.143376 36 H 6.933331 8.957766 3.347534 7.717317 8.240889 37 H 6.868935 9.080725 4.065236 5.634848 8.084210 38 H 8.032321 10.272208 5.828225 3.489526 9.082976 39 H 6.610621 8.651917 4.887953 3.492840 7.467569 40 H 5.150354 7.212390 2.524450 5.647086 6.232779 41 H 4.139030 4.397010 4.943530 10.696277 4.476662 42 H 7.045749 6.041381 8.287059 14.896851 6.985861 43 H 6.668364 5.972403 7.441549 14.663986 6.893685 44 H 3.259716 3.972868 4.039775 10.880191 4.124338 45 H 2.514039 4.193958 2.734318 9.117751 3.749468 46 H 5.639131 6.896829 3.003295 9.653000 6.632610 47 H 6.652386 7.873254 3.486014 10.573382 7.727693 48 H 6.077906 6.861593 4.185710 11.333304 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836564 3.921455 2.559726 1.535478 0.000000 16 C 5.440344 2.967212 2.521453 1.506360 2.487617 17 C 7.216862 4.772967 4.810984 3.917129 4.685159 18 C 6.660098 4.353712 4.258094 3.669364 4.360600 19 C 10.316028 8.894109 8.894559 8.911584 9.277904 20 C 7.360504 5.317579 5.263890 4.932122 5.495779 21 C 8.329487 6.337109 6.494172 6.138175 6.787866 22 C 9.198815 7.409541 7.556972 7.334835 7.902973 23 C 9.201017 7.604554 7.592217 7.529713 7.943127 24 C 8.332464 6.780510 6.574046 6.590290 6.879195 25 C 7.369316 5.594506 5.325807 5.230664 5.568221 26 C 3.217585 2.512078 1.526221 2.538034 3.004595 27 C 3.594279 3.566207 2.532646 3.629439 3.683475 28 C 4.229622 4.701100 3.806254 4.779597 4.687584 29 C 4.541548 5.062634 4.350428 5.133935 5.129482 30 C 4.243720 4.382538 3.848957 4.427865 4.662688 31 C 3.587124 3.107755 2.563075 3.125044 3.627839 32 H 3.130627 4.458667 5.201507 6.632110 7.611718 33 H 1.080525 2.857289 3.530635 4.814854 5.834482 34 H 4.346092 2.647230 1.924678 2.497892 3.087364 35 H 4.881459 2.752515 2.166794 1.092306 2.155049 36 H 8.141582 5.731105 5.870011 4.953891 5.685160 37 H 8.568727 6.484837 6.781991 6.303487 7.067950 38 H 10.027180 8.261949 8.513436 8.264615 8.883906 39 H 8.584751 7.244497 6.919461 7.065962 7.216380 40 H 6.835272 5.128264 4.622237 4.608495 4.788865 41 H 3.891030 3.804668 2.724043 3.871316 3.833892 42 H 5.365188 6.107082 5.433257 6.185853 6.097879 43 H 4.904063 5.065641 4.698152 5.102206 5.376023 44 H 2.740753 1.090565 2.189780 2.811716 4.229971 45 H 3.310523 1.090418 2.180629 2.759271 4.195806 46 H 6.011861 4.217490 2.779042 2.168628 1.091927 47 H 6.795798 4.716811 3.511152 2.172376 1.092462 48 H 5.800217 4.242995 2.824064 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614322 5.703158 0.000000 20 C 3.596451 2.537600 1.474764 4.228483 0.000000 21 C 4.717102 3.035211 2.503634 3.719978 1.400000 22 C 5.973016 4.411915 3.775579 2.453712 2.420791 23 C 6.316864 5.203212 4.267410 1.435758 2.792726 24 C 5.537981 4.938900 3.764604 2.454500 2.420651 25 C 4.155225 3.756298 2.486661 3.721090 1.399563 26 C 3.866599 6.243139 5.750797 10.267263 6.753484 27 C 4.883227 7.243199 6.559685 10.510804 7.371002 28 C 6.139043 8.536735 7.913698 11.847676 8.752714 29 C 6.585594 8.990660 8.553621 12.890554 9.543810 30 C 5.873352 8.211424 7.955669 12.701672 9.082106 31 C 4.526571 6.845386 6.597952 11.457349 7.748652 32 H 6.796870 7.995164 7.091405 8.860772 7.165877 33 H 5.699444 7.612950 7.191131 11.224675 8.043343 34 H 2.465330 4.208092 3.188217 7.078558 3.782465 35 H 2.119892 4.265963 4.328694 9.791869 5.699091 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822889 2.753928 2.728913 4.585236 2.160664 38 H 6.860233 5.078123 4.649193 2.674223 3.403876 39 H 6.179575 5.875421 4.633396 2.675619 3.403750 40 H 3.776943 4.022116 2.685670 4.594857 2.150317 41 H 4.905699 7.147535 6.289739 9.754624 6.914167 42 H 7.651004 10.058591 9.631641 13.909759 10.615941 43 H 6.516167 8.768628 8.653599 13.591659 9.855015 44 H 3.360074 5.098175 4.953646 9.792530 6.061727 45 H 2.574937 3.925598 3.505198 8.033375 4.421381 46 H 2.772038 4.808911 4.204783 8.592094 5.104843 47 H 2.697994 4.502221 4.416595 9.465957 5.610554 48 H 3.440248 5.717161 5.413433 10.251438 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008932 9.046835 9.004995 7.912172 6.708801 27 C 8.684986 9.588922 9.348329 8.143246 7.066455 28 C 10.068210 10.972500 10.709570 9.484589 8.431896 29 C 10.821540 11.825495 11.689683 10.520367 9.386272 30 C 10.294521 11.398759 11.425343 10.350091 9.126753 31 C 8.937428 10.065864 10.152133 9.127177 7.871697 32 H 7.919833 8.351837 8.078708 7.333151 6.846625 33 H 9.042433 9.998593 10.057683 9.169801 8.123770 34 H 5.100133 5.985504 5.825317 4.715985 3.535713 35 H 6.793239 8.061648 8.386871 7.535406 6.162838 36 H 2.942330 4.261380 5.271729 5.279891 4.280021 37 H 1.084508 2.133702 3.385938 3.872478 3.401231 38 H 2.147358 1.083906 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246932 9.035968 8.663385 7.405606 6.430585 42 H 11.899693 12.892586 12.728951 11.540095 10.427797 43 H 11.020173 12.176571 12.286723 11.258011 10.001996 44 H 6.998801 8.151604 8.473070 7.720528 6.495917 45 H 5.339580 6.428685 6.726403 6.025629 4.851429 46 H 6.463737 7.450397 7.320614 6.160155 4.928929 47 H 6.816360 7.972992 8.115192 7.141710 5.825887 48 H 7.845057 8.947106 8.939459 7.825697 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574482 5.511303 6.296725 7.067113 7.117534 33 H 3.037152 3.513556 3.888572 3.882821 3.446262 34 H 3.197240 3.608346 4.992933 5.876642 5.635546 35 H 2.756843 4.038623 4.997272 5.053581 4.097530 36 H 7.296590 8.318243 9.606651 10.029992 9.206149 37 H 8.305445 9.122011 10.490546 11.129245 10.477952 38 H 10.017947 10.604733 11.989069 12.811815 12.339370 39 H 8.140778 8.187762 9.476519 10.605315 10.576458 40 H 5.904452 6.147496 7.491431 8.494944 8.326476 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162606 43 H 3.409819 3.868990 3.377980 2.162603 1.083431 44 H 2.747700 3.986248 4.920859 4.979265 4.051854 45 H 3.461144 4.469734 5.690342 6.120151 5.428713 46 H 3.332328 3.678981 4.773065 5.479257 5.251503 47 H 4.011558 4.744175 5.669406 5.993674 5.430005 48 H 2.669589 3.206082 3.958828 4.274835 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419458 0.000000 33 H 2.988456 4.161549 0.000000 34 H 4.435701 4.992925 4.912380 0.000000 35 H 2.821879 7.126038 4.730019 3.499228 0.000000 36 H 7.842621 8.806704 8.543754 5.247742 5.211170 37 H 9.099064 8.376318 9.216712 5.630107 6.805301 38 H 10.992032 9.096531 10.831968 7.005978 8.928819 39 H 9.429572 7.383535 9.447018 5.001414 8.073496 40 H 7.129134 6.497518 7.548195 2.760978 5.623677 41 H 3.366817 5.165700 4.088593 3.167174 4.521381 42 H 3.386801 7.828407 4.644971 6.929805 6.061194 43 H 2.135333 7.911390 3.972719 6.557250 4.570012 44 H 2.816144 5.159379 2.707780 3.629716 2.568564 45 H 4.111730 4.597307 3.801683 2.534809 3.068138 46 H 4.260627 7.379382 6.166125 2.657946 3.061181 47 H 4.436043 8.580399 6.760005 3.902095 2.514657 48 H 3.080705 7.836359 5.637048 3.751641 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336832 0.000000 38 H 4.727221 2.458532 0.000000 39 H 6.290395 4.956416 4.301634 0.000000 40 H 4.745891 4.297045 4.956070 2.473173 0.000000 41 H 8.223260 8.795566 10.074070 7.347580 5.466945 42 H 11.094000 12.212347 13.883344 11.584462 9.516845 43 H 9.714087 11.119694 13.085290 11.536954 9.243456 44 H 5.988547 7.000854 8.948024 8.245537 6.077314 45 H 4.831425 5.443078 7.240848 6.601213 4.560230 46 H 5.819979 6.901555 8.477863 6.381183 4.040667 47 H 5.394371 7.007795 8.907645 7.552424 5.154214 48 H 6.715043 8.126552 9.938012 8.087109 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468564 5.976003 4.531985 0.000000 45 H 4.538887 7.175204 6.084290 1.772638 0.000000 46 H 3.518185 6.439747 6.086294 4.761951 4.406865 47 H 4.912609 6.913850 6.011022 4.912795 4.850450 48 H 3.563292 5.176653 4.579744 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514038038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089505900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000078 -0.000024 0.000014 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 1.02D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2948 2786. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000152 0.000001228 0.000000864 2 9 0.000000415 0.000001502 0.000001118 3 9 -0.000000846 0.000000183 -0.000000363 4 8 -0.000000175 -0.000000283 -0.000000216 5 7 0.000000966 -0.000000667 0.000000581 6 7 0.000000981 -0.000000815 0.000000279 7 7 0.000001597 -0.000000477 0.000000200 8 7 -0.000000410 0.000000147 -0.000000155 9 7 0.000000230 -0.000003075 -0.000001265 10 6 0.000001070 -0.000001319 -0.000000328 11 6 0.000001265 -0.000000363 0.000000327 12 6 0.000001215 0.000000592 0.000000550 13 6 -0.000000080 0.000000349 0.000000712 14 6 -0.000000193 0.000001277 -0.000000010 15 6 -0.000001696 0.000001134 0.000000052 16 6 -0.000000249 0.000000489 0.000000504 17 6 -0.000000019 0.000000687 0.000000420 18 6 -0.000000075 -0.000000057 -0.000000028 19 6 -0.000001604 -0.000001468 -0.000002614 20 6 -0.000000334 -0.000000273 -0.000000557 21 6 0.000000094 -0.000000797 -0.000000129 22 6 0.000000686 -0.000001590 -0.000000569 23 6 0.000000447 -0.000002045 -0.000000578 24 6 -0.000000645 -0.000001569 -0.000000553 25 6 0.000000056 -0.000001070 -0.000001019 26 6 -0.000000123 0.000000655 -0.000000216 27 6 -0.000000525 0.000000271 -0.000000218 28 6 -0.000000628 0.000000619 0.000000080 29 6 -0.000000471 0.000001029 0.000000284 30 6 -0.000000050 0.000001404 0.000000841 31 6 -0.000000205 0.000001188 0.000000433 32 1 0.000001468 -0.000001692 -0.000000237 33 1 0.000001339 0.000000351 0.000000652 34 1 -0.000000391 -0.000000116 -0.000000230 35 1 0.000000013 0.000001322 0.000000697 36 1 0.000000236 0.000000573 0.000000519 37 1 0.000000591 -0.000000462 -0.000000019 38 1 0.000000483 -0.000001399 -0.000000753 39 1 -0.000000827 -0.000001786 -0.000001371 40 1 -0.000000773 -0.000000852 -0.000000690 41 1 -0.000000698 -0.000000015 -0.000000240 42 1 -0.000000423 0.000001222 0.000000485 43 1 0.000000017 0.000001851 0.000001223 44 1 0.000000955 0.000000352 0.000001019 45 1 0.000000690 0.000000227 0.000000279 46 1 -0.000000961 0.000000587 -0.000000203 47 1 -0.000001104 0.000001625 0.000000170 48 1 -0.000001157 0.000001325 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001349 RMS 0.000000154 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.86D-10 DEPred=-7.42D-10 R= 6.55D-01 Trust test= 6.55D-01 RLast= 2.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00085 0.00315 0.00452 0.00578 Eigenvalues --- 0.01010 0.01114 0.01476 0.01585 0.01758 Eigenvalues --- 0.01871 0.01934 0.01997 0.02058 0.02110 Eigenvalues --- 0.02130 0.02159 0.02169 0.02200 0.02205 Eigenvalues --- 0.02210 0.02227 0.02239 0.02246 0.02256 Eigenvalues --- 0.02267 0.02277 0.02306 0.02349 0.02482 Eigenvalues --- 0.02736 0.03141 0.03584 0.04199 0.04537 Eigenvalues --- 0.05089 0.05336 0.05431 0.05541 0.05640 Eigenvalues --- 0.05723 0.06431 0.06488 0.06622 0.07356 Eigenvalues --- 0.08013 0.08334 0.08653 0.09586 0.11605 Eigenvalues --- 0.14250 0.14381 0.15234 0.15773 0.15860 Eigenvalues --- 0.15981 0.15989 0.16000 0.16004 0.16008 Eigenvalues --- 0.16016 0.16024 0.16048 0.17866 0.18098 Eigenvalues --- 0.18352 0.19139 0.21115 0.21986 0.22513 Eigenvalues --- 0.22682 0.22801 0.23147 0.23573 0.23975 Eigenvalues --- 0.24343 0.24641 0.24790 0.24940 0.24974 Eigenvalues --- 0.25072 0.25737 0.25915 0.26660 0.27833 Eigenvalues --- 0.28525 0.29398 0.30119 0.31067 0.32404 Eigenvalues --- 0.32841 0.33410 0.34263 0.34354 0.34579 Eigenvalues --- 0.34694 0.34978 0.35165 0.35251 0.35469 Eigenvalues --- 0.35510 0.35525 0.35579 0.35598 0.35714 Eigenvalues --- 0.35909 0.35966 0.36102 0.36497 0.38189 Eigenvalues --- 0.39864 0.40340 0.41749 0.42670 0.42869 Eigenvalues --- 0.43362 0.44860 0.45818 0.46262 0.46825 Eigenvalues --- 0.46908 0.47269 0.47462 0.47729 0.48084 Eigenvalues --- 0.48243 0.49232 0.51174 0.52348 0.53115 Eigenvalues --- 0.53595 0.55013 0.55422 0.59468 0.61302 Eigenvalues --- 0.66054 0.70156 1.29096 Eigenvalue 1 is 6.49D-08 Eigenvector: D16 D15 D13 D14 D75 1 0.36262 0.32899 0.31364 0.29236 0.25880 D76 D73 D74 D12 D9 1 0.25043 0.23598 0.22761 0.19144 -0.17703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.07055893D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.54618 0.02143 -0.26513 -0.15052 0.84804 Iteration 1 RMS(Cart)= 0.00011910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00003 0.00003 3.27711 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56124 R4 2.53911 0.00000 0.00000 0.00002 0.00002 2.53912 R5 2.65188 0.00000 0.00000 0.00003 0.00003 2.65191 R6 1.83956 0.00000 0.00000 -0.00001 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00002 0.00003 2.55521 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46131 R14 2.60700 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 -0.00002 -0.00002 2.93587 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90163 0.00000 0.00000 -0.00001 -0.00001 2.90162 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06415 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 -0.00002 -0.00002 2.71317 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 -0.00001 -0.00001 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00001 0.00001 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25785 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78548 0.00000 0.00000 -0.00001 -0.00001 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00001 0.00001 2.00982 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15087 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14427 A14 2.20987 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95466 0.00000 0.00000 0.00002 0.00003 1.95468 A16 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90275 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85841 A18 1.93029 0.00000 0.00000 -0.00002 -0.00003 1.93026 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91787 A20 1.89778 0.00000 0.00000 -0.00003 -0.00003 1.89776 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91470 A22 1.92935 0.00000 0.00000 -0.00002 -0.00002 1.92933 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94334 A28 1.92683 0.00000 0.00000 -0.00002 -0.00002 1.92681 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00001 0.00001 1.92180 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92640 A35 1.92847 0.00000 0.00000 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 -0.00001 -0.00001 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00001 0.00001 1.92603 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 -0.00001 -0.00001 2.24633 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08168 A47 2.20851 0.00000 0.00000 0.00001 0.00001 2.20852 A48 2.11368 0.00000 0.00000 0.00001 0.00001 2.11369 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 A51 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 A52 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A53 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 -0.00001 -0.00001 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 -0.00001 -0.00001 2.09745 A60 2.08874 0.00000 0.00000 0.00001 0.00001 2.08875 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08468 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00001 0.00001 2.09868 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04410 A69 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13751 0.00000 0.00000 0.00001 0.00001 2.13752 A75 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00001 0.00001 2.11928 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00001 0.00001 2.11890 A80 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 A85 3.14273 0.00000 0.00000 -0.00003 -0.00003 3.14270 D1 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D2 3.12823 0.00000 0.00000 0.00003 0.00004 3.12826 D3 0.00821 0.00000 0.00000 -0.00001 -0.00001 0.00820 D4 -3.11211 0.00000 0.00000 0.00001 0.00001 -3.11210 D5 1.24440 0.00000 0.00000 -0.00006 -0.00006 1.24434 D6 -0.87052 0.00000 0.00000 -0.00005 -0.00005 -0.87058 D7 -2.97054 0.00000 0.00000 -0.00004 -0.00004 -2.97059 D8 0.00567 0.00000 0.00000 0.00004 0.00004 0.00571 D9 3.08520 0.00000 0.00000 -0.00012 -0.00012 3.08507 D10 -0.00701 0.00000 0.00000 -0.00005 -0.00005 -0.00706 D11 3.14064 0.00000 0.00000 0.00005 0.00005 3.14069 D12 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-0.00001 -0.00001 3.13901 D87 -3.11526 0.00000 0.00000 -0.00001 -0.00001 -3.11528 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01646 D89 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00001 0.00001 0.00309 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 -0.00001 -0.00001 3.10728 D107 -3.13278 0.00000 0.00000 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00001 0.00001 0.00515 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00002 -0.00014 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13959 0.00000 0.00000 -0.00001 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 0.00000 -0.00001 -0.00002 3.14121 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000682 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-9.468834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991718 7.926159 6.672930 2 9 0 -2.016740 10.808300 2.836444 3 9 0 2.401874 9.484384 -0.008821 4 8 0 1.073576 8.395131 4.459980 5 7 0 1.118751 11.162764 5.088439 6 7 0 2.141211 10.899643 5.933235 7 7 0 2.716529 12.529665 4.474559 8 7 0 -0.509368 7.358173 6.484857 9 7 0 3.786616 4.284741 11.984556 10 6 0 3.070493 11.743842 5.525906 11 6 0 1.482581 12.129666 4.227278 12 6 0 -0.105864 10.394548 5.141468 13 6 0 -0.065395 9.168538 4.188092 14 6 0 -1.363871 8.315500 4.368341 15 6 0 -1.368219 7.099329 3.431011 16 6 0 -1.496616 7.856823 5.797019 17 6 0 -2.208017 7.237150 8.038284 18 6 0 -0.889390 7.009128 7.764298 19 6 0 2.996850 4.747952 11.272895 20 6 0 0.111122 6.432803 8.681767 21 6 0 -0.107220 6.403952 10.064334 22 6 0 0.833297 5.849495 10.917495 23 6 0 2.017830 5.320547 10.392537 24 6 0 2.251794 5.352570 9.013719 25 6 0 1.302041 5.905834 8.169121 26 6 0 0.056845 9.654375 2.746432 27 6 0 1.182357 9.332482 1.990228 28 6 0 1.304668 9.809565 0.695298 29 6 0 0.340821 10.608813 0.103136 30 6 0 -0.787667 10.936443 0.846343 31 6 0 -0.908128 10.458236 2.139729 32 1 0 4.036076 11.799166 6.008072 33 1 0 0.825495 12.505737 3.456343 34 1 0 0.919357 7.960242 5.317124 35 1 0 -2.220463 8.950575 4.131576 36 1 0 -2.756200 7.023732 8.943691 37 1 0 -1.010144 6.832953 10.484856 38 1 0 0.659114 5.832510 11.987178 39 1 0 3.171030 4.943717 8.610143 40 1 0 1.477395 5.927483 7.100053 41 1 0 1.958771 8.715674 2.422263 42 1 0 0.471842 10.964854 -0.911413 43 1 0 -1.573632 11.558379 0.434909 44 1 0 -0.944882 11.045683 4.893674 45 1 0 -0.215926 10.058752 6.173039 46 1 0 -0.485617 6.482492 3.612220 47 1 0 -2.261821 6.493511 3.598129 48 1 0 -1.360804 7.420996 2.387188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896523 0.000000 3 F 8.727239 5.419634 0.000000 4 O 4.652279 4.243737 4.787592 0.000000 5 N 5.466460 3.876651 5.517737 2.838449 0.000000 6 N 5.977936 5.185269 6.113831 3.095626 1.352161 7 N 7.655664 5.296258 5.428945 4.449031 2.190470 8 N 2.553437 5.242753 7.427244 2.771483 4.367570 9 N 9.349818 12.646094 13.145147 8.993060 10.098571 10 C 7.255396 5.829956 6.015431 4.041996 2.082865 11 C 6.608331 3.990698 5.078105 3.764065 1.344942 12 C 4.094689 3.022544 5.800227 2.419333 1.446599 13 C 4.035009 2.885051 4.878652 1.403330 2.487923 14 C 2.848263 2.997832 5.891237 2.440469 3.845629 15 C 3.718794 3.811897 5.633342 2.949618 5.044164 16 C 1.734173 4.212689 7.180179 2.946751 4.274515 17 C 1.718462 6.312593 9.542382 4.991396 5.931224 18 C 2.540042 6.323635 8.796630 4.085677 5.333437 19 C 8.192900 11.534192 12.250098 7.963460 9.106293 20 C 3.986622 7.605298 9.491365 4.754002 6.024936 21 C 4.705217 8.676805 10.828346 6.063651 6.993485 22 C 6.079441 9.900295 11.621413 6.945322 7.892415 23 C 6.761675 10.172891 11.210409 6.748327 7.941870 24 C 6.292620 9.281384 9.924749 5.601956 7.102814 25 C 4.975607 7.967806 8.994131 4.472866 6.095861 26 C 5.262875 2.374742 3.622082 2.357050 2.981254 27 C 6.428712 3.623305 2.346592 2.643886 3.599012 28 C 7.598568 4.075995 1.343647 4.028258 4.600587 29 C 7.839939 3.615088 2.350492 4.941599 5.075951 30 C 6.918726 2.342551 3.607347 4.793836 4.656288 31 C 5.594880 1.355352 4.064574 3.683357 3.646846 32 H 8.051839 6.904898 6.650702 4.770791 3.124343 33 H 6.774223 3.368066 4.860134 4.238622 2.133849 34 H 4.139551 4.783918 5.734680 0.973451 3.216862 35 H 2.846531 2.273766 6.228470 3.356644 4.118217 36 H 2.454832 7.222757 10.621111 6.054055 6.856369 37 H 4.433115 8.678411 11.348534 6.563644 7.238838 38 H 6.778877 10.754283 12.660071 7.962256 8.730148 39 H 7.115280 9.728406 9.772195 5.790978 7.435778 40 H 4.914276 7.362724 8.002643 3.636254 5.619910 41 H 6.572583 4.511686 2.587939 2.244685 3.715155 42 H 8.874242 4.501554 2.594511 5.984766 6.037871 43 H 7.356419 2.554670 4.505884 5.763249 5.390805 44 H 4.133609 2.331829 6.137825 3.359716 2.076108 45 H 3.535939 3.864921 6.737816 2.713857 2.043664 46 H 4.211016 4.653900 5.519140 2.609209 5.163155 47 H 3.469817 4.388351 6.611011 3.934949 5.954092 48 H 4.613312 3.479354 4.914894 3.342397 5.238871 6 7 8 9 10 6 N 0.000000 7 N 2.261791 0.000000 8 N 4.457786 6.418102 0.000000 9 N 9.114974 11.203745 7.625493 0.000000 10 C 1.319907 1.359463 5.741870 9.892682 0.000000 11 C 2.203870 1.320521 5.641955 11.270616 2.087286 12 C 2.435439 3.601305 3.344709 9.965389 3.472410 13 C 3.303234 4.372452 2.957983 9.973681 4.272672 14 C 4.627341 5.866868 2.475134 10.038987 5.723379 15 C 5.746269 6.874788 3.182861 10.375806 6.757385 16 C 4.744586 6.429226 1.302472 8.885827 6.003408 17 C 6.063074 8.059901 2.305036 7.760502 7.381394 18 C 5.260555 7.368946 1.379572 6.862790 6.565713 19 C 8.190689 10.336876 6.483218 1.159636 9.054047 20 C 5.623908 7.852418 2.463276 5.388120 6.850143 21 C 6.506355 8.760337 3.726247 4.831176 7.694778 22 C 7.215087 9.470093 4.871051 3.508442 8.295638 23 C 7.143312 9.353182 5.080217 2.595385 8.127171 24 C 6.345993 8.504743 4.247541 3.510243 7.326900 25 C 5.535478 7.715291 2.868316 4.833073 6.648033 26 C 4.006368 4.281079 4.423682 11.317557 4.601459 27 C 4.350023 4.329846 5.192448 11.495583 4.677685 28 C 5.415170 4.865708 6.543626 12.811365 5.494938 29 C 6.108685 5.333198 7.212201 13.893722 6.176231 30 C 5.869936 5.289773 6.683883 13.756052 6.118464 31 C 4.887126 4.783345 5.352527 12.532888 5.380372 32 H 2.098870 2.150929 6.372660 9.604539 1.080692 33 H 3.231972 2.147870 6.119736 12.209973 3.146998 34 H 3.242313 4.981904 1.940964 8.135424 4.357362 35 H 5.105785 6.107488 3.316854 10.932716 6.143347 36 H 6.933265 8.957633 3.347532 7.717342 8.240815 37 H 6.869225 9.080985 4.065295 5.634837 8.084529 38 H 8.032601 10.272502 5.828253 3.489536 9.083316 39 H 6.610553 8.651949 4.887920 3.492829 7.467551 40 H 5.150193 7.212314 2.524395 5.647076 6.232650 41 H 4.138831 4.396890 4.943601 10.696337 4.476419 42 H 7.045584 6.041188 8.287082 14.896901 6.985621 43 H 6.668252 5.972240 7.441522 14.663983 6.893515 44 H 3.259753 3.972882 4.039711 10.880166 4.124364 45 H 2.514100 4.193988 2.734312 9.117745 3.749514 46 H 5.639021 6.896787 3.003236 9.652879 6.632490 47 H 6.652324 7.873198 3.485962 10.573288 7.727604 48 H 6.077791 6.861506 4.185664 11.333203 6.940817 11 12 13 14 15 11 C 0.000000 12 C 2.523794 0.000000 13 C 3.341563 1.553597 0.000000 14 C 4.761307 2.550049 1.564035 0.000000 15 C 5.836557 3.921438 2.559717 1.535473 0.000000 16 C 5.440302 2.967151 2.521436 1.506362 2.487625 17 C 7.216716 4.772814 4.810933 3.917130 4.685213 18 C 6.660080 4.353644 4.258083 3.669368 4.360595 19 C 10.316173 8.894114 8.894569 8.911574 9.277820 20 C 7.360544 5.317539 5.263888 4.932118 5.495738 21 C 8.329615 6.337150 6.494222 6.138202 6.787831 22 C 9.198974 7.409590 7.557021 7.334859 7.902924 23 C 9.201142 7.604556 7.592233 7.529713 7.943062 24 C 8.332511 6.780444 6.574014 6.590260 6.879120 25 C 7.369316 5.594411 5.325760 5.230632 5.568160 26 C 3.217560 2.512076 1.526225 2.538032 3.004616 27 C 3.594269 3.566204 2.532660 3.629456 3.683513 28 C 4.229587 4.701089 3.806257 4.779600 4.687626 29 C 4.541492 5.062630 4.350432 5.133929 5.129527 30 C 4.243645 4.382534 3.848954 4.427846 4.662724 31 C 3.587064 3.107752 2.563067 3.125018 3.627858 32 H 3.130622 4.458657 5.201403 6.632049 7.611578 33 H 1.080524 2.857306 3.530728 4.814889 5.834576 34 H 4.346157 2.647221 1.924689 2.497904 3.087329 35 H 4.881425 2.752539 2.166800 1.092304 2.155046 36 H 8.141399 5.730932 5.869953 4.953894 5.685230 37 H 8.568905 6.484942 6.782091 6.303556 7.067949 38 H 10.027379 8.262029 8.513504 8.264647 8.883856 39 H 8.584767 7.244397 6.919400 7.065913 7.216290 40 H 6.835198 5.128102 4.622138 4.608434 4.788801 41 H 3.891038 3.804656 2.724056 3.871344 3.833929 42 H 5.365122 6.107075 5.433261 6.185849 6.097931 43 H 4.903965 5.065624 4.698138 5.102171 5.376053 44 H 2.740744 1.090564 2.189753 2.811659 4.229930 45 H 3.310528 1.090418 2.180632 2.759283 4.195793 46 H 6.011878 4.217463 2.779040 2.168632 1.091930 47 H 6.795779 4.716793 3.511142 2.172368 1.092459 48 H 5.800202 4.242987 2.824047 2.173732 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431739 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735731 6.614337 5.703160 0.000000 20 C 3.596446 2.537607 1.474762 4.228486 0.000000 21 C 4.717121 3.035201 2.503637 3.719974 1.400000 22 C 5.973034 4.411919 3.775587 2.453705 2.420799 23 C 6.316867 5.203234 4.267420 1.435749 2.792737 24 C 5.537962 4.938930 3.764608 2.454495 2.420655 25 C 4.155203 3.756332 2.486667 3.721085 1.399568 26 C 3.866590 6.243098 5.750797 10.267287 6.753493 27 C 4.883250 7.243206 6.559725 10.510861 7.371049 28 C 6.139052 8.536728 7.913728 11.847741 8.752757 29 C 6.585585 8.990621 8.553628 12.890604 9.543831 30 C 5.873318 8.211344 7.955642 12.701691 9.082095 31 C 4.526527 6.845295 6.597915 11.457352 7.748629 32 H 6.796859 7.995151 7.091474 8.861037 7.166014 33 H 5.699419 7.612779 7.191107 11.224816 8.043377 34 H 2.465344 4.208092 3.188235 7.078558 3.782477 35 H 2.119893 4.265952 4.328699 9.791875 5.699096 36 H 3.490291 1.079728 2.208203 6.610745 2.939275 37 H 4.822943 2.753904 2.728929 4.585220 2.160669 38 H 6.860254 5.078112 4.649195 2.674224 3.403879 39 H 6.179544 5.875457 4.633398 2.675613 3.403754 40 H 3.776903 4.022159 2.685675 4.594850 2.150318 41 H 4.905742 7.147576 6.289806 9.754697 6.914238 42 H 7.650997 10.058554 9.631650 13.909813 10.615965 43 H 6.516109 8.768511 8.653543 13.591657 9.854978 44 H 3.359951 5.097941 4.953517 9.792503 6.061637 45 H 2.574888 3.925430 3.505120 8.033371 4.421332 46 H 2.772049 4.808972 4.204774 8.591981 5.104789 47 H 2.698014 4.502319 4.416604 9.465867 5.610519 48 H 3.440252 5.717207 5.413425 10.251346 6.539481 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407762 1.399459 0.000000 24 C 2.788215 2.425579 1.398894 0.000000 25 C 2.413705 2.788630 2.408005 1.386173 0.000000 26 C 8.008986 9.046893 9.005023 7.912156 6.708773 27 C 8.685073 9.589012 9.348392 8.143268 7.066468 28 C 10.068290 10.972587 10.709637 9.484618 8.431913 29 C 10.821602 11.825566 11.689734 10.520380 9.386270 30 C 10.294554 11.398801 11.425362 10.350072 9.126718 31 C 8.937452 10.065895 10.152139 9.127140 7.871645 32 H 7.920132 8.352174 8.078945 7.333224 6.846638 33 H 9.042527 9.998721 10.057803 9.169873 8.123799 34 H 5.100187 5.985551 5.825328 4.715947 3.535665 35 H 6.793283 8.061690 8.386885 7.535386 6.162812 36 H 2.942289 4.261364 5.271750 5.279933 4.280067 37 H 1.084506 2.133692 3.385930 3.872469 3.401232 38 H 2.147357 1.083905 2.156639 3.407114 3.872504 39 H 3.872193 3.407242 2.156107 1.083987 2.147856 40 H 3.394848 3.872184 3.391296 2.142974 1.083570 41 H 8.247038 9.036075 8.663466 7.405648 6.430620 42 H 11.899755 12.892658 12.729005 11.540113 10.427801 43 H 11.020178 12.176587 12.286720 11.257972 10.001940 44 H 6.998791 8.151608 8.473035 7.720430 6.495789 45 H 5.339622 6.428731 6.726396 6.025550 4.851319 46 H 6.463678 7.450320 7.320523 6.160059 4.928854 47 H 6.816314 7.972932 8.115124 7.141645 5.825844 48 H 7.845025 8.947057 8.939388 7.825609 6.543486 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405888 1.385429 0.000000 29 C 2.824643 2.428645 1.385082 0.000000 30 C 2.442792 2.786064 2.381288 1.390390 0.000000 31 C 1.394795 2.379033 2.720960 2.393795 1.384210 32 H 5.574290 5.511018 6.296402 7.066832 7.117319 33 H 3.037279 3.513743 3.888743 3.882940 3.446313 34 H 3.197260 3.608386 4.992969 5.876674 5.635564 35 H 2.756826 4.038614 4.997242 5.053539 4.097479 36 H 7.296542 8.318245 9.606638 10.029943 9.206056 37 H 8.305546 9.122138 10.490664 11.129345 10.478027 38 H 10.018022 10.604838 11.989173 12.811902 12.339429 39 H 8.140734 8.187756 9.476526 10.605308 10.576418 40 H 5.904380 6.147469 7.491414 8.494910 8.326408 41 H 2.145592 1.081631 2.146359 3.402952 3.867590 42 H 3.907609 3.404261 2.147048 1.083163 2.162609 43 H 3.409813 3.868993 3.377982 2.162609 1.083431 44 H 2.747698 3.986252 4.920857 4.979271 4.051856 45 H 3.461150 4.469739 5.690338 6.120151 5.428712 46 H 3.332371 3.679054 4.773151 5.479343 5.251570 47 H 4.011566 4.744203 5.669434 5.993699 5.430018 48 H 2.669600 3.206092 3.958851 4.274880 3.880857 31 32 33 34 35 31 C 0.000000 32 H 6.419293 0.000000 33 H 2.988508 4.161538 0.000000 34 H 4.435709 4.992864 4.912519 0.000000 35 H 2.821830 7.126008 4.730009 3.499250 0.000000 36 H 7.842518 8.806682 8.543531 5.247738 5.211159 37 H 9.099134 8.376706 9.216835 5.630205 6.805391 38 H 10.992081 9.096954 10.832119 7.006040 8.928873 39 H 9.429513 7.383513 9.447081 5.001342 8.073454 40 H 7.129044 6.497379 7.548181 2.760861 5.623619 41 H 3.366817 5.165380 4.088791 3.167219 4.521385 42 H 3.386805 7.828098 4.645071 6.929837 6.061153 43 H 2.135326 7.911191 3.972702 6.557256 4.569943 44 H 2.816143 5.159415 2.707751 3.629689 2.568536 45 H 4.111730 4.597366 3.801675 2.534798 3.068191 46 H 4.260668 7.379217 6.166263 2.657893 3.061185 47 H 4.436041 8.580286 6.760066 3.902068 2.514644 48 H 3.080743 7.836166 5.637162 3.751592 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336728 0.000000 38 H 4.727176 2.458513 0.000000 39 H 6.290450 4.956407 4.301631 0.000000 40 H 4.745955 4.297048 4.956066 2.473169 0.000000 41 H 8.223299 8.795709 10.074192 7.347591 5.466942 42 H 11.093952 12.212446 13.883432 11.584461 9.516819 43 H 9.713952 11.119739 13.085322 11.536898 9.243370 44 H 5.988288 7.000904 8.948060 8.245414 6.077130 45 H 4.831237 5.443191 7.240928 6.601100 4.560052 46 H 5.820057 6.901527 8.477783 6.381075 4.040598 47 H 5.394495 7.007776 8.907577 7.552352 5.154183 48 H 6.715108 8.126560 9.937966 8.087002 5.700619 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950597 2.519686 0.000000 44 H 4.468559 5.976009 4.531972 0.000000 45 H 4.538886 7.175201 6.084273 1.772621 0.000000 46 H 3.518258 6.439842 6.086355 4.761908 4.406831 47 H 4.912644 6.913884 6.011027 4.912742 4.850442 48 H 3.563285 5.176707 4.579806 4.426491 4.754068 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774105 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322711 0.0729771 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5562697562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5138162807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000199 0.000015 0.000013 Rot= 1.000000 0.000000 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3672 3671. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006122 0.000001252 -0.000002607 2 9 -0.000002453 0.000003451 0.000001604 3 9 -0.000006242 0.000002015 0.000003254 4 8 -0.000004060 0.000008542 -0.000006017 5 7 0.000009723 -0.000011968 0.000001860 6 7 -0.000006929 0.000003019 -0.000004154 7 7 0.000000406 -0.000005724 0.000002547 8 7 0.000002255 -0.000001884 0.000004804 9 7 -0.000004079 -0.000002037 -0.000004321 10 6 0.000006087 0.000002104 -0.000000706 11 6 0.000000804 0.000008852 0.000002834 12 6 -0.000004516 0.000006807 0.000002063 13 6 0.000006777 -0.000008001 -0.000000766 14 6 0.000001217 0.000000603 0.000004248 15 6 0.000001040 -0.000000304 -0.000000830 16 6 -0.000009715 0.000002041 -0.000001705 17 6 0.000000362 -0.000003064 0.000003069 18 6 -0.000000198 0.000002790 -0.000003282 19 6 0.000007353 -0.000003706 0.000003785 20 6 0.000002847 -0.000002860 0.000000282 21 6 0.000002163 -0.000001313 0.000002715 22 6 -0.000002745 0.000000526 -0.000003105 23 6 -0.000002675 -0.000001237 -0.000005067 24 6 -0.000000114 -0.000001826 -0.000000339 25 6 -0.000003831 -0.000000263 0.000000469 26 6 0.000001502 -0.000000941 0.000002392 27 6 -0.000003535 0.000000786 0.000004430 28 6 0.000006101 -0.000001339 -0.000006957 29 6 0.000000637 0.000001027 0.000002329 30 6 -0.000002230 0.000001514 0.000002821 31 6 0.000003506 0.000000759 -0.000002376 32 1 0.000001594 -0.000001947 -0.000000279 33 1 0.000000255 -0.000002574 -0.000001001 34 1 -0.000001825 -0.000000865 0.000000569 35 1 -0.000000508 0.000001689 0.000000820 36 1 -0.000000273 0.000001164 0.000000058 37 1 -0.000000497 0.000000511 -0.000000467 38 1 0.000000444 -0.000001864 -0.000000021 39 1 -0.000000534 -0.000002010 -0.000001609 40 1 -0.000000156 -0.000000654 -0.000001767 41 1 -0.000000249 -0.000000585 -0.000000658 42 1 -0.000000906 0.000001189 0.000000009 43 1 0.000000515 0.000001663 -0.000000111 44 1 0.000000771 0.000001822 0.000000568 45 1 0.000003160 -0.000001027 0.000000454 46 1 -0.000003209 0.000002138 0.000000272 47 1 -0.000002571 0.000000238 0.000000379 48 1 -0.000001589 0.000001488 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011968 RMS 0.000003315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009694 RMS 0.000001521 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 2.43D-09 DEPred=-9.47D-11 R=-2.57D+01 Trust test=-2.57D+01 RLast= 7.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00291 0.00319 0.00435 0.00667 Eigenvalues --- 0.00834 0.01081 0.01432 0.01555 0.01598 Eigenvalues --- 0.01819 0.01886 0.01940 0.02088 0.02102 Eigenvalues --- 0.02126 0.02159 0.02169 0.02177 0.02205 Eigenvalues --- 0.02208 0.02211 0.02227 0.02245 0.02254 Eigenvalues --- 0.02261 0.02273 0.02285 0.02369 0.02433 Eigenvalues --- 0.02521 0.03025 0.03193 0.04106 0.04284 Eigenvalues --- 0.05000 0.05163 0.05353 0.05439 0.05445 Eigenvalues --- 0.05581 0.06068 0.06396 0.06496 0.07265 Eigenvalues --- 0.07758 0.08281 0.08465 0.09451 0.11448 Eigenvalues --- 0.13838 0.14563 0.15075 0.15694 0.15892 Eigenvalues --- 0.15967 0.15996 0.16002 0.16005 0.16007 Eigenvalues --- 0.16019 0.16043 0.16050 0.17651 0.18008 Eigenvalues --- 0.18495 0.18861 0.20527 0.21925 0.22129 Eigenvalues --- 0.22618 0.22714 0.23159 0.23646 0.23905 Eigenvalues --- 0.24523 0.24713 0.24915 0.24964 0.25021 Eigenvalues --- 0.25223 0.25743 0.25964 0.26281 0.27070 Eigenvalues --- 0.28178 0.29118 0.30016 0.30468 0.31675 Eigenvalues --- 0.32834 0.33384 0.34244 0.34462 0.34618 Eigenvalues --- 0.34669 0.34814 0.35016 0.35312 0.35454 Eigenvalues --- 0.35506 0.35530 0.35572 0.35611 0.35706 Eigenvalues --- 0.35892 0.35954 0.36102 0.36641 0.37997 Eigenvalues --- 0.39390 0.39798 0.41377 0.42624 0.43249 Eigenvalues --- 0.43548 0.44869 0.45815 0.46483 0.46710 Eigenvalues --- 0.47208 0.47328 0.47504 0.47906 0.48064 Eigenvalues --- 0.48549 0.49580 0.51462 0.52549 0.52877 Eigenvalues --- 0.53428 0.54170 0.55881 0.58146 0.59552 Eigenvalues --- 0.65929 0.68370 1.29216 Eigenvalue 1 is 5.70D-08 Eigenvector: D63 D65 D67 D16 D19 1 -0.27647 -0.27266 -0.26178 -0.23347 -0.23084 D15 D18 D64 D66 D76 1 -0.22628 -0.22365 -0.22300 -0.21919 0.21766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.12846158D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02281 0.42991 0.03447 0.37539 0.13742 Iteration 1 RMS(Cart)= 0.00011728 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 3.27711 -0.00001 -0.00003 0.00000 -0.00003 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56124 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53912 -0.00001 -0.00002 0.00000 -0.00002 2.53911 R5 2.65191 -0.00001 -0.00003 0.00000 -0.00003 2.65188 R6 1.83956 0.00000 0.00001 0.00000 0.00001 1.83956 R7 2.55521 -0.00001 -0.00003 0.00000 -0.00003 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00001 0.00000 0.00001 2.73368 R10 2.49426 0.00000 0.00001 0.00000 0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46131 0.00000 0.00001 0.00000 0.00001 2.46133 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93587 0.00000 0.00002 0.00000 0.00002 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 0.00000 2.88414 R23 2.90162 0.00000 0.00001 0.00000 0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06415 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00001 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71317 0.00000 0.00001 0.00000 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 -0.00001 0.00000 -0.00001 2.64479 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00001 0.00000 0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 -0.00001 0.00000 -0.00001 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61808 0.00000 0.00001 0.00000 0.00001 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00000 0.00001 0.00000 0.00001 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25785 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78547 0.00000 0.00001 0.00000 0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00982 0.00000 -0.00001 0.00000 -0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14427 0.00000 -0.00001 0.00000 -0.00001 2.14425 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20986 A15 1.95468 0.00000 -0.00002 0.00000 -0.00002 1.95466 A16 1.90275 0.00000 0.00001 0.00000 0.00001 1.90276 A17 1.85841 0.00000 -0.00002 0.00000 -0.00002 1.85839 A18 1.93026 0.00000 0.00003 0.00000 0.00002 1.93029 A19 1.91787 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89776 0.00000 0.00002 0.00000 0.00002 1.89778 A21 1.91470 0.00000 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0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13973 0.00000 -0.00001 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-2.592564D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925965 6.672884 2 9 0 -2.016729 10.808384 2.836417 3 9 0 2.401838 9.484259 -0.008823 4 8 0 1.073548 8.395181 4.459981 5 7 0 1.118796 11.162730 5.088450 6 7 0 2.141134 10.899705 5.933404 7 7 0 2.716613 12.529642 4.474708 8 7 0 -0.509361 7.358207 6.484855 9 7 0 3.786675 4.284842 11.984557 10 6 0 3.070460 11.743897 5.526148 11 6 0 1.482702 12.129613 4.227295 12 6 0 -0.105874 10.394594 5.141457 13 6 0 -0.065421 9.168564 4.188090 14 6 0 -1.363905 8.315540 4.368354 15 6 0 -1.368308 7.099393 3.430986 16 6 0 -1.496641 7.856809 5.797015 17 6 0 -2.208043 7.236943 8.038228 18 6 0 -0.889387 7.009068 7.764264 19 6 0 2.996918 4.748046 11.272885 20 6 0 0.111146 6.432783 8.681738 21 6 0 -0.107147 6.404055 10.064317 22 6 0 0.833382 5.849632 10.917481 23 6 0 2.017878 5.320604 10.392513 24 6 0 2.251794 5.352511 9.013686 25 6 0 1.302022 5.905739 8.169083 26 6 0 0.056820 9.654382 2.746427 27 6 0 1.182316 9.332435 1.990226 28 6 0 1.304651 9.809489 0.695283 29 6 0 0.340832 10.608766 0.103116 30 6 0 -0.787647 10.936447 0.846316 31 6 0 -0.908124 10.458269 2.139708 32 1 0 4.035979 11.799266 6.008437 33 1 0 0.825713 12.505575 3.456222 34 1 0 0.919315 7.960267 5.317113 35 1 0 -2.220488 8.950643 4.131626 36 1 0 -2.756236 7.023433 8.943607 37 1 0 -1.010042 6.833136 10.484826 38 1 0 0.659247 5.832731 11.987173 39 1 0 3.171002 4.943599 8.610107 40 1 0 1.477337 5.927308 7.100005 41 1 0 1.958707 8.715600 2.422264 42 1 0 0.471856 10.964782 -0.911443 43 1 0 -1.573587 11.558398 0.434857 44 1 0 -0.944851 11.045775 4.893647 45 1 0 -0.215948 10.058796 6.173026 46 1 0 -0.485709 6.482543 3.612152 47 1 0 -2.261911 6.493578 3.598122 48 1 0 -1.360930 7.421087 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652291 4.243740 4.787552 0.000000 5 N 5.466601 3.876691 5.517758 2.838371 0.000000 6 N 5.978004 5.185315 6.114042 3.095699 1.352148 7 N 7.655802 5.296344 5.429134 4.449005 2.190467 8 N 2.553428 5.242803 7.427182 2.771467 4.367521 9 N 9.349801 12.646129 13.145071 8.993063 10.098476 10 C 7.255486 5.830037 6.015723 4.042062 2.082865 11 C 6.608505 3.990765 5.078130 3.763978 1.344945 12 C 4.094841 3.022549 5.800234 2.419318 1.446603 13 C 4.035058 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997880 5.891215 2.440475 3.845626 15 C 3.718698 3.811900 5.633282 2.949671 5.044163 16 C 1.734157 4.212770 7.180145 2.946757 4.274540 17 C 1.718465 6.312736 9.542352 4.991414 5.931346 18 C 2.540033 6.323716 8.796568 4.085671 5.333451 19 C 8.192887 11.534225 12.250011 7.963454 9.106193 20 C 3.986614 7.605361 9.491293 4.753994 6.024905 21 C 4.705209 8.676817 10.828242 6.063597 6.993367 22 C 6.079428 9.900301 11.621303 6.945272 7.892279 23 C 6.761656 10.172924 11.210319 6.748312 7.941781 24 C 6.292602 9.281460 9.924693 5.601994 7.102803 25 C 4.975587 7.967897 8.994084 4.472914 6.095886 26 C 5.262919 2.374748 3.622078 2.357030 2.981272 27 C 6.428711 3.623307 2.346590 2.643854 3.599028 28 C 7.598585 4.076004 1.343637 4.028229 4.600621 29 C 7.839989 3.615090 2.350487 4.941569 5.075988 30 C 6.918814 2.342550 3.607344 4.793815 4.656332 31 C 5.594978 1.355356 4.064570 3.683344 3.646882 32 H 8.051895 6.904986 6.651097 4.770902 3.124341 33 H 6.774424 3.368099 4.859944 4.238431 2.133846 34 H 4.139538 4.783930 5.734634 0.973454 3.216808 35 H 2.846544 2.273827 6.228481 3.356640 4.118211 36 H 2.454835 7.222915 10.621083 6.054076 6.856522 37 H 4.433100 8.678375 11.348394 6.563543 7.238662 38 H 6.778873 10.754270 12.659945 7.962186 8.729975 39 H 7.115260 9.728502 9.772162 5.791051 7.435806 40 H 4.914251 7.362852 8.002627 3.636368 5.620013 41 H 6.572548 4.511692 2.587931 2.244653 3.715164 42 H 8.874291 4.501552 2.594514 5.984737 6.037916 43 H 7.356545 2.554679 4.505875 5.763236 5.390863 44 H 4.133851 2.331839 6.137823 3.359710 2.076119 45 H 3.536092 3.864926 6.737815 2.713842 2.043653 46 H 4.210917 4.653890 5.519030 2.609268 5.163143 47 H 3.469664 4.388378 6.610959 3.934995 5.954095 48 H 4.613224 3.479322 4.914864 3.342468 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418048 0.000000 9 N 9.114860 11.203553 7.625498 0.000000 10 C 1.319911 1.359459 5.741821 9.892498 0.000000 11 C 2.203864 1.320521 5.641915 11.270486 2.087289 12 C 2.435438 3.601308 3.344722 9.965392 3.472420 13 C 3.303309 4.372495 2.957973 9.973680 4.272761 14 C 4.627373 5.866907 2.475138 10.039001 5.723435 15 C 5.746359 6.874848 3.182906 10.375892 6.757498 16 C 4.744599 6.429259 1.302479 8.885835 6.003435 17 C 6.063122 8.059999 2.305037 7.760480 7.381448 18 C 5.260529 7.368932 1.379567 6.862786 6.565680 19 C 8.190564 10.336683 6.483222 1.159634 9.053857 20 C 5.623841 7.852341 2.463277 5.388115 6.850053 21 C 6.506157 8.760146 3.726222 4.831174 7.694548 22 C 7.214879 9.469869 4.871029 3.508441 8.295381 23 C 7.143194 9.353014 5.080212 2.595390 8.127000 24 C 6.346002 8.504680 4.247561 3.510250 7.326865 25 C 5.535528 7.715281 2.868344 4.833079 6.648050 26 C 4.006497 4.281189 4.423667 11.317545 4.601625 27 C 4.350209 4.329994 5.192402 11.495544 4.677925 28 C 5.415365 4.865893 6.543589 12.811319 5.495204 29 C 6.108845 5.333378 7.212181 13.893685 6.176461 30 C 5.870057 5.289928 6.683888 13.756042 6.118643 31 C 4.887225 4.783464 5.352541 12.532893 5.380515 32 H 2.098875 2.150930 6.372604 9.604308 1.080692 33 H 3.231962 2.147882 6.119676 12.209842 3.147004 34 H 3.242368 4.981879 1.940930 8.135436 4.357405 35 H 5.105780 6.107529 3.316850 10.932714 6.143378 36 H 6.933328 8.957760 3.347534 7.717314 8.240885 37 H 6.868940 9.080730 4.065237 5.634846 8.084217 38 H 8.032331 10.272220 5.828227 3.489524 9.082988 39 H 6.610640 8.651938 4.887954 3.492840 7.467594 40 H 5.150370 7.212406 2.524451 5.647086 6.232798 41 H 4.139045 4.397029 4.943533 10.696286 4.476681 42 H 7.045754 6.041386 8.287062 14.896860 6.985867 43 H 6.668361 5.972397 7.441549 14.663990 6.893680 44 H 3.259714 3.972870 4.039771 10.880192 4.124337 45 H 2.514036 4.193957 2.734321 9.117754 3.749465 46 H 5.639134 6.896831 3.003293 9.652996 6.632614 47 H 6.652390 7.873257 3.486007 10.573372 7.727698 48 H 6.077912 6.861597 4.185707 11.333301 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836564 3.921454 2.559724 1.535478 0.000000 16 C 5.440345 2.967211 2.521454 1.506361 2.487618 17 C 7.216857 4.772962 4.810983 3.917131 4.685164 18 C 6.660101 4.353711 4.258094 3.669365 4.360599 19 C 10.316042 8.894112 8.894561 8.911584 9.277899 20 C 7.360510 5.317578 5.263891 4.932122 5.495776 21 C 8.329493 6.337109 6.494174 6.138176 6.787864 22 C 9.198824 7.409543 7.556974 7.334836 7.902971 23 C 9.201029 7.604557 7.592220 7.529714 7.943124 24 C 8.332476 6.780513 6.574049 6.590290 6.879191 25 C 7.369325 5.594507 5.325808 5.230664 5.568217 26 C 3.217589 2.512081 1.526223 2.538032 3.004593 27 C 3.594289 3.566212 2.532648 3.629437 3.683469 28 C 4.229631 4.701104 3.806255 4.779595 4.687579 29 C 4.541552 5.062637 4.350429 5.133934 5.129481 30 C 4.243719 4.382539 3.848958 4.427864 4.662689 31 C 3.587124 3.107757 2.563076 3.125042 3.627839 32 H 3.130626 4.458665 5.201513 6.632116 7.611726 33 H 1.080525 2.857291 3.530636 4.814853 5.834481 34 H 4.346097 2.647228 1.924676 2.497890 3.087361 35 H 4.881456 2.752516 2.166793 1.092306 2.155049 36 H 8.141576 5.731099 5.870010 4.953894 5.685166 37 H 8.568730 6.484836 6.781992 6.303489 7.067950 38 H 10.027188 8.261951 8.513438 8.264616 8.883904 39 H 8.584765 7.244501 6.919464 7.065962 7.216375 40 H 6.835282 5.128266 4.622239 4.608495 4.788860 41 H 3.891041 3.804671 2.724043 3.871313 3.833885 42 H 5.365190 6.107084 5.433259 6.185852 6.097878 43 H 4.904057 5.065639 4.698152 5.102205 5.376026 44 H 2.740756 1.090564 2.189778 2.811711 4.229967 45 H 3.310523 1.090418 2.180629 2.759273 4.195805 46 H 6.011858 4.217486 2.779038 2.168628 1.091928 47 H 6.795798 4.716811 3.511151 2.172376 1.092462 48 H 5.800217 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614320 5.703158 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035210 2.503634 3.719977 1.400000 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938901 3.764605 2.454499 2.420651 25 C 4.155226 3.756300 2.486662 3.721090 1.399563 26 C 3.866600 6.243139 5.750799 10.267268 6.753486 27 C 4.883228 7.243200 6.559688 10.510811 7.371005 28 C 6.139044 8.536736 7.913700 11.847685 8.752717 29 C 6.585594 8.990660 8.553622 12.890561 9.543812 30 C 5.873351 8.211422 7.955668 12.701676 9.082106 31 C 4.526570 6.845383 6.597952 11.457352 7.748652 32 H 6.796877 7.995164 7.091414 8.860799 7.165891 33 H 5.699444 7.612946 7.191132 11.224687 8.043347 34 H 2.465330 4.208091 3.188217 7.078560 3.782466 35 H 2.119893 4.265966 4.328695 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753926 2.728913 4.585234 2.160664 38 H 6.860234 5.078122 4.649193 2.674221 3.403877 39 H 6.179577 5.875423 4.633397 2.675618 3.403750 40 H 3.776944 4.022118 2.685671 4.594857 2.150317 41 H 4.905700 7.147537 6.289742 9.754632 6.914171 42 H 7.651005 10.058591 9.631643 13.909766 10.615943 43 H 6.516166 8.768624 8.653597 13.591661 9.855014 44 H 3.360067 5.098161 4.953637 9.792528 6.061721 45 H 2.574938 3.925593 3.505197 8.033376 4.421380 46 H 2.772042 4.808919 4.204785 8.592089 5.104842 47 H 2.697993 4.502226 4.416593 9.465947 5.610548 48 H 3.440249 5.717164 5.413432 10.251435 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008934 9.046839 9.005000 7.912177 6.708804 27 C 8.684991 9.588928 9.348336 8.143253 7.066459 28 C 10.068215 10.972506 10.709578 9.484596 8.431901 29 C 10.821543 11.825500 11.689689 10.520373 9.386276 30 C 10.294522 11.398762 11.425347 10.350095 9.126755 31 C 8.937429 10.065866 10.152137 9.127180 7.871699 32 H 7.919845 8.351855 8.078732 7.333177 6.846646 33 H 9.042438 9.998601 10.057694 9.169811 8.123778 34 H 5.100134 5.985506 5.825320 4.715988 3.535715 35 H 6.793242 8.061651 8.386873 7.535408 6.162839 36 H 2.942327 4.261378 5.271728 5.279891 4.280022 37 H 1.084507 2.133701 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246937 9.035974 8.663393 7.405614 6.430590 42 H 11.899696 12.892590 12.728957 11.540102 10.427802 43 H 11.020172 12.176572 12.286725 11.258014 10.001997 44 H 6.998795 8.151600 8.473068 7.720526 6.495914 45 H 5.339580 6.428686 6.726405 6.025630 4.851429 46 H 6.463737 7.450396 7.320611 6.160151 4.928926 47 H 6.816355 7.972987 8.115184 7.141701 5.825879 48 H 7.845056 8.947104 8.939457 7.825694 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574490 5.511321 6.296742 7.067122 7.117536 33 H 3.037155 3.513563 3.888578 3.882823 3.446259 34 H 3.197241 3.608350 4.992937 5.876645 5.635547 35 H 2.756839 4.038618 4.997267 5.053576 4.097525 36 H 7.296590 8.318244 9.606651 10.029991 9.206147 37 H 8.305447 9.122015 10.490550 11.129247 10.477953 38 H 10.017950 10.604738 11.989075 12.811819 12.339372 39 H 8.140783 8.187770 9.476528 10.605322 10.576463 40 H 5.904455 6.147501 7.491436 8.494948 8.326479 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986254 4.920865 4.979271 4.051857 45 H 3.461146 4.469737 5.690345 6.120153 5.428715 46 H 3.332323 3.678972 4.773058 5.479253 5.251502 47 H 4.011556 4.744169 5.669401 5.993673 5.430007 48 H 2.669586 3.206075 3.958822 4.274833 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435702 4.992938 4.912383 0.000000 35 H 2.821874 7.126040 4.730016 3.499227 0.000000 36 H 7.842618 8.806700 8.543748 5.247741 5.211173 37 H 9.099065 8.376326 9.216715 5.630107 6.805304 38 H 10.992034 9.096545 10.831975 7.005979 8.928822 39 H 9.429576 7.383565 9.447030 5.001418 8.073497 40 H 7.129136 6.497542 7.548203 2.760981 5.623677 41 H 3.366816 5.165722 4.088601 3.167178 4.521376 42 H 3.386801 7.828414 4.644971 6.929808 6.061190 43 H 2.135332 7.911386 3.972711 6.557250 4.570008 44 H 2.816148 5.159377 2.707786 3.629710 2.568560 45 H 4.111732 4.597304 3.801685 2.534804 3.068142 46 H 4.260625 7.379389 6.166122 2.657941 3.061181 47 H 4.436044 8.580405 6.760005 3.902090 2.514660 48 H 3.080706 7.836367 5.637047 3.751639 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473174 0.000000 41 H 8.223261 8.795570 10.074076 7.347588 5.466951 42 H 11.093999 12.212349 13.883348 11.584470 9.516850 43 H 9.714082 11.119693 13.085290 11.536958 9.243458 44 H 5.988533 7.000848 8.948020 8.245536 6.077312 45 H 4.831419 5.443078 7.240849 6.601214 4.560230 46 H 5.819989 6.901557 8.477863 6.381178 4.040663 47 H 5.394378 7.007793 8.907641 7.552414 5.154205 48 H 6.715048 8.126552 9.938010 8.087106 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976009 4.531986 0.000000 45 H 4.538889 7.175206 6.084289 1.772636 0.000000 46 H 3.518174 6.439744 6.086295 4.761945 4.406862 47 H 4.912600 6.913850 6.011027 4.912792 4.850451 48 H 3.563283 5.176652 4.579748 4.426501 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506221993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081690054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000181 -0.000014 -0.000013 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 0.000000090 0.000001240 0.000000661 2 9 0.000000274 0.000001507 0.000001089 3 9 -0.000000984 0.000000243 -0.000000262 4 8 -0.000000181 -0.000000056 -0.000000339 5 7 0.000000856 -0.000000186 0.000000452 6 7 0.000001211 -0.000000836 -0.000000206 7 7 0.000001491 -0.000000814 0.000000412 8 7 -0.000000413 0.000000278 -0.000000246 9 7 -0.000000205 -0.000002792 -0.000001676 10 6 0.000001438 -0.000001173 0.000000114 11 6 0.000001231 -0.000000450 0.000000322 12 6 0.000000828 0.000000312 0.000000253 13 6 -0.000000064 0.000000335 0.000000325 14 6 -0.000000377 0.000000894 0.000000514 15 6 -0.000000992 0.000001036 0.000000115 16 6 -0.000000114 0.000000644 0.000000228 17 6 0.000000099 0.000000611 0.000000368 18 6 -0.000000085 0.000000003 0.000000082 19 6 -0.000000532 -0.000002073 -0.000001760 20 6 -0.000000119 -0.000000597 -0.000000302 21 6 0.000000340 -0.000000808 -0.000000138 22 6 0.000000374 -0.000001348 -0.000000828 23 6 -0.000000065 -0.000001779 -0.000000914 24 6 -0.000000595 -0.000001476 -0.000000975 25 6 -0.000000192 -0.000001074 -0.000000602 26 6 -0.000000293 0.000000673 0.000000442 27 6 -0.000000502 0.000000368 0.000000085 28 6 -0.000000508 0.000000492 -0.000000060 29 6 -0.000000500 0.000001106 0.000000473 30 6 -0.000000052 0.000001387 0.000000633 31 6 0.000000279 0.000001210 0.000000866 32 1 0.000001546 -0.000001712 -0.000000236 33 1 0.000001096 0.000000242 0.000000604 34 1 -0.000000225 -0.000000281 -0.000000303 35 1 -0.000000200 0.000001348 0.000000741 36 1 0.000000180 0.000000646 0.000000467 37 1 0.000000411 -0.000000426 0.000000025 38 1 0.000000358 -0.000001463 -0.000000668 39 1 -0.000000799 -0.000001808 -0.000001442 40 1 -0.000000663 -0.000000791 -0.000000852 41 1 -0.000000627 -0.000000092 -0.000000342 42 1 -0.000000505 0.000001216 0.000000445 43 1 0.000000056 0.000001799 0.000001044 44 1 0.000000828 0.000000838 0.000000812 45 1 0.000000834 0.000000011 0.000000424 46 1 -0.000001449 0.000000820 -0.000000203 47 1 -0.000001350 0.000001450 0.000000234 48 1 -0.000001227 0.000001327 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002792 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 0.000000515 RMS 0.000000078 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.61D-09 DEPred=-2.59D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00068 0.00352 0.00382 0.00793 Eigenvalues --- 0.00936 0.01119 0.01526 0.01571 0.01682 Eigenvalues --- 0.01823 0.01977 0.01996 0.02092 0.02108 Eigenvalues --- 0.02129 0.02155 0.02178 0.02185 0.02204 Eigenvalues --- 0.02211 0.02214 0.02221 0.02245 0.02257 Eigenvalues --- 0.02265 0.02281 0.02321 0.02370 0.02497 Eigenvalues --- 0.02617 0.03002 0.03580 0.04561 0.04796 Eigenvalues --- 0.05068 0.05271 0.05387 0.05527 0.05633 Eigenvalues --- 0.05787 0.05889 0.06615 0.06904 0.07616 Eigenvalues --- 0.07752 0.08402 0.08684 0.09417 0.12507 Eigenvalues --- 0.13841 0.14386 0.15385 0.15669 0.15834 Eigenvalues --- 0.15977 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16013 0.16023 0.16035 0.17853 0.18140 Eigenvalues --- 0.18624 0.19101 0.21415 0.21503 0.22087 Eigenvalues --- 0.22387 0.22810 0.23009 0.23419 0.23761 Eigenvalues --- 0.24355 0.24652 0.24900 0.24961 0.25059 Eigenvalues --- 0.25405 0.25637 0.25832 0.26808 0.27155 Eigenvalues --- 0.28195 0.29417 0.30157 0.31147 0.31558 Eigenvalues --- 0.33084 0.33816 0.34250 0.34542 0.34603 Eigenvalues --- 0.34735 0.35021 0.35192 0.35334 0.35483 Eigenvalues --- 0.35508 0.35558 0.35596 0.35602 0.35752 Eigenvalues --- 0.35850 0.36052 0.36085 0.36512 0.37711 Eigenvalues --- 0.37819 0.40277 0.41695 0.42615 0.42733 Eigenvalues --- 0.43275 0.44917 0.45241 0.45928 0.46720 Eigenvalues --- 0.46977 0.47121 0.47430 0.47811 0.47923 Eigenvalues --- 0.48262 0.49468 0.50069 0.52006 0.52560 Eigenvalues --- 0.53852 0.54125 0.55721 0.56168 0.60428 Eigenvalues --- 0.66402 0.72145 1.28633 Eigenvalue 1 is 2.12D-07 Eigenvector: D76 D75 D74 D73 D65 1 0.27736 0.27394 0.26314 0.25971 -0.20322 D52 D63 D67 D66 D64 1 0.20226 -0.19971 -0.18975 -0.17898 -0.17547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.71015854D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.75877 0.01999 0.18201 0.00990 0.02933 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.577246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925949 6.672882 2 9 0 -2.016738 10.808368 2.836411 3 9 0 2.401861 9.484290 -0.008801 4 8 0 1.073541 8.395176 4.459984 5 7 0 1.118795 11.162723 5.088448 6 7 0 2.141127 10.899695 5.933406 7 7 0 2.716624 12.529618 4.474702 8 7 0 -0.509366 7.358209 6.484856 9 7 0 3.786689 4.284862 11.984549 10 6 0 3.070461 11.743878 5.526149 11 6 0 1.482712 12.129592 4.227283 12 6 0 -0.105879 10.394594 5.141454 13 6 0 -0.065427 9.168561 4.188092 14 6 0 -1.363914 8.315541 4.368356 15 6 0 -1.368324 7.099397 3.430984 16 6 0 -1.496648 7.856806 5.797015 17 6 0 -2.208050 7.236929 8.038226 18 6 0 -0.889391 7.009063 7.764263 19 6 0 2.996928 4.748062 11.272878 20 6 0 0.111145 6.432784 8.681737 21 6 0 -0.107142 6.404063 10.064317 22 6 0 0.833393 5.849645 10.917479 23 6 0 2.017885 5.320615 10.392509 24 6 0 2.251795 5.352514 9.013682 25 6 0 1.302021 5.905738 8.169080 26 6 0 0.056819 9.654380 2.746430 27 6 0 1.182324 9.332446 1.990238 28 6 0 1.304664 9.809506 0.695298 29 6 0 0.340843 10.608775 0.103125 30 6 0 -0.787645 10.936445 0.846318 31 6 0 -0.908126 10.458264 2.139708 32 1 0 4.035978 11.799244 6.008442 33 1 0 0.825731 12.505551 3.456202 34 1 0 0.919309 7.960266 5.317118 35 1 0 -2.220496 8.950648 4.131632 36 1 0 -2.756242 7.023413 8.943604 37 1 0 -1.010035 6.833145 10.484829 38 1 0 0.659261 5.832750 11.987172 39 1 0 3.171000 4.943600 8.610100 40 1 0 1.477332 5.927301 7.100001 41 1 0 1.958718 8.715618 2.422280 42 1 0 0.471871 10.964795 -0.911432 43 1 0 -1.573587 11.558390 0.434855 44 1 0 -0.944852 11.045779 4.893637 45 1 0 -0.215960 10.058800 6.173024 46 1 0 -0.485728 6.482542 3.612148 47 1 0 -2.261930 6.493586 3.598119 48 1 0 -1.360945 7.421092 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727229 5.419634 0.000000 4 O 4.652291 4.243738 4.787551 0.000000 5 N 5.466612 3.876700 5.517730 2.838367 0.000000 6 N 5.978008 5.185322 6.114015 3.095695 1.352148 7 N 7.655813 5.296359 5.429079 4.448994 2.190467 8 N 2.553427 5.242796 7.427182 2.771462 4.367515 9 N 9.349800 12.646119 13.145046 8.993049 10.098457 10 C 7.255492 5.830049 6.015683 4.042054 2.082865 11 C 6.608519 3.990779 5.078077 3.763965 1.344945 12 C 4.094852 3.022551 5.800220 2.419319 1.446602 13 C 4.035062 2.885069 4.878638 1.403317 2.487911 14 C 2.848249 2.997869 5.891226 2.440476 3.845623 15 C 3.718691 3.811879 5.633305 2.949676 5.044161 16 C 1.734157 4.212765 7.180152 2.946756 4.274540 17 C 1.718466 6.312737 9.542356 4.991412 5.931352 18 C 2.540034 6.323714 8.796568 4.085667 5.333450 19 C 8.192886 11.534216 12.249989 7.963440 9.106176 20 C 3.986615 7.605358 9.491287 4.753987 6.024899 21 C 4.705213 8.676813 10.828232 6.063588 6.993357 22 C 6.079431 9.900295 11.621288 6.945260 7.892265 23 C 6.761657 10.172917 11.210303 6.748301 7.941767 24 C 6.292602 9.281454 9.924681 5.601985 7.102794 25 C 4.975587 7.967892 8.994077 4.472907 6.095880 26 C 5.262924 2.374747 3.622078 2.357029 2.981264 27 C 6.428718 3.623307 2.346590 2.643852 3.599007 28 C 7.598593 4.076004 1.343638 4.028227 4.600599 29 C 7.839997 3.615091 2.350487 4.941567 5.075974 30 C 6.918821 2.342551 3.607344 4.793813 4.656327 31 C 5.594983 1.355356 4.064570 3.683343 3.646880 32 H 8.051898 6.904997 6.651057 4.770894 3.124341 33 H 6.774442 3.368116 4.859883 4.238416 2.133846 34 H 4.139539 4.783928 5.734634 0.973454 3.216802 35 H 2.846544 2.273816 6.228495 3.356642 4.118207 36 H 2.454836 7.222918 10.621087 6.054074 6.856531 37 H 4.433105 8.678372 11.348386 6.563534 7.238652 38 H 6.778876 10.754263 12.659927 7.962174 8.729958 39 H 7.115259 9.728495 9.772149 5.791043 7.435797 40 H 4.914251 7.362848 8.002624 3.636364 5.620012 41 H 6.572555 4.511691 2.587931 2.244651 3.715137 42 H 8.874299 4.501552 2.594514 5.984736 6.037901 43 H 7.356551 2.554680 4.505875 5.763235 5.390862 44 H 4.133872 2.331841 6.137804 3.359712 2.076118 45 H 3.536101 3.864925 6.737805 2.713847 2.043654 46 H 4.210908 4.653872 5.519052 2.609275 5.163143 47 H 3.469654 4.388355 6.610985 3.935000 5.954093 48 H 4.613220 3.479298 4.914892 3.342474 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457727 6.418037 0.000000 9 N 9.114835 11.203519 7.625495 0.000000 10 C 1.319911 1.359459 5.741809 9.892463 0.000000 11 C 2.203864 1.320521 5.641906 11.270460 2.087289 12 C 2.435437 3.601307 3.344721 9.965383 3.472419 13 C 3.303305 4.372488 2.957969 9.973668 4.272756 14 C 4.627369 5.866902 2.475138 10.038998 5.723431 15 C 5.746358 6.874841 3.182911 10.375897 6.757494 16 C 4.744596 6.429257 1.302478 8.885832 6.003431 17 C 6.063123 8.060004 2.305037 7.760480 7.381449 18 C 5.260522 7.368926 1.379567 6.862784 6.565672 19 C 8.190540 10.336652 6.483219 1.159634 9.053824 20 C 5.623828 7.852327 2.463277 5.388112 6.850036 21 C 6.506139 8.760130 3.726221 4.831171 7.694527 22 C 7.214856 9.469845 4.871028 3.508439 8.295353 23 C 7.143173 9.352989 5.080212 2.595388 8.126972 24 C 6.345987 8.504659 4.247563 3.510247 7.326843 25 C 5.535516 7.715265 2.868346 4.833075 6.648032 26 C 4.006490 4.281177 4.423663 11.317530 4.601617 27 C 4.350190 4.329959 5.192400 11.495524 4.677898 28 C 5.415345 4.865854 6.543588 12.811297 5.495176 29 C 6.108833 5.333354 7.212179 13.893667 6.176445 30 C 5.870053 5.289922 6.683885 13.756027 6.118639 31 C 4.887223 4.783463 5.352537 12.532879 5.380514 32 H 2.098875 2.150929 6.372590 9.604266 1.080692 33 H 3.231963 2.147883 6.119669 12.209820 3.147005 34 H 3.242359 4.981865 1.940927 8.135422 4.357392 35 H 5.105774 6.107526 3.316849 10.932709 6.143373 36 H 6.933330 8.957769 3.347533 7.717315 8.240888 37 H 6.868922 9.080716 4.065236 5.634843 8.084197 38 H 8.032305 10.272194 5.828225 3.489522 9.082958 39 H 6.610627 8.651915 4.887955 3.492838 7.467572 40 H 5.150365 7.212393 2.524454 5.647083 6.232787 41 H 4.139018 4.396982 4.943533 10.696264 4.476643 42 H 7.045741 6.041360 8.287060 14.896840 6.985850 43 H 6.668362 5.972400 7.441545 14.663976 6.893683 44 H 3.259713 3.972870 4.039776 10.880189 4.124337 45 H 2.514036 4.193958 2.734323 9.117751 3.749466 46 H 5.639135 6.896824 3.003298 9.653002 6.632611 47 H 6.652389 7.873251 3.486015 10.573384 7.727694 48 H 6.077910 6.861589 4.185712 11.333305 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341553 1.553606 0.000000 14 C 4.761320 2.550057 1.564035 0.000000 15 C 5.836554 3.921453 2.559725 1.535478 0.000000 16 C 5.440344 2.967215 2.521454 1.506361 2.487617 17 C 7.216866 4.772971 4.810984 3.917131 4.685161 18 C 6.660099 4.353715 4.258092 3.669365 4.360602 19 C 10.316019 8.894104 8.894550 8.911581 9.277904 20 C 7.360501 5.317578 5.263887 4.932122 5.495782 21 C 8.329483 6.337106 6.494168 6.138176 6.787870 22 C 9.198808 7.409538 7.556966 7.334835 7.902977 23 C 9.201011 7.604553 7.592212 7.529713 7.943130 24 C 8.332460 6.780512 6.574044 6.590291 6.879199 25 C 7.369313 5.594509 5.325805 5.230666 5.568224 26 C 3.217572 2.512076 1.526222 2.538034 3.004594 27 C 3.594249 3.566201 2.532647 3.629445 3.683485 28 C 4.229589 4.701092 3.806254 4.779602 4.687594 29 C 4.541523 5.062628 4.350428 5.133938 5.129486 30 C 4.243707 4.382534 3.848956 4.427863 4.662684 31 C 3.587117 3.107753 2.563074 3.125040 3.627831 32 H 3.130626 4.458665 5.201508 6.632111 7.611723 33 H 1.080526 2.857291 3.530627 4.814847 5.834468 34 H 4.346084 2.647229 1.924677 2.497895 3.087372 35 H 4.881453 2.752512 2.166794 1.092306 2.155049 36 H 8.141589 5.731110 5.870012 4.953894 5.685162 37 H 8.568723 6.484833 6.781987 6.303488 7.067955 38 H 10.027171 8.261943 8.513428 8.264614 8.883910 39 H 8.584747 7.244500 6.919459 7.065962 7.216382 40 H 6.835272 5.128271 4.622238 4.608498 4.788868 41 H 3.890994 3.804659 2.724043 3.871325 3.833909 42 H 5.365160 6.107074 5.433258 6.185856 6.097884 43 H 4.904054 5.065636 4.698151 5.102202 5.376015 44 H 2.740757 1.090564 2.189778 2.811713 4.229966 45 H 3.310524 1.090418 2.180629 2.759272 4.195807 46 H 6.011848 4.217488 2.779040 2.168628 1.091927 47 H 6.795790 4.716810 3.511152 2.172376 1.092462 48 H 5.800205 4.242993 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735735 6.614320 5.703155 0.000000 20 C 3.596452 2.537602 1.474764 4.228480 0.000000 21 C 4.717103 3.035214 2.503635 3.719974 1.400001 22 C 5.973018 4.411918 3.775580 2.453707 2.420792 23 C 6.316865 5.203214 4.267411 1.435754 2.792726 24 C 5.537983 4.938901 3.764605 2.454496 2.420651 25 C 4.155227 3.756300 2.486663 3.721087 1.399564 26 C 3.866601 6.243141 5.750797 10.267254 6.753481 27 C 4.883232 7.243203 6.559686 10.510793 7.370999 28 C 6.139048 8.536739 7.913699 11.847666 8.752711 29 C 6.585597 8.990664 8.553622 12.890544 9.543807 30 C 5.873352 8.211426 7.955667 12.701662 9.082102 31 C 4.526570 6.845386 6.597951 11.457340 7.748648 32 H 6.796872 7.995162 7.091403 8.860760 7.165871 33 H 5.699446 7.612959 7.191134 11.224667 8.043342 34 H 2.465331 4.208090 3.188213 7.078547 3.782458 35 H 2.119892 4.265965 4.328695 9.791866 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822891 2.753933 2.728915 4.585231 2.160665 38 H 6.860233 5.078126 4.649193 2.674220 3.403876 39 H 6.179576 5.875421 4.633396 2.675616 3.403750 40 H 3.776946 4.022117 2.685671 4.594854 2.150318 41 H 4.905706 7.147539 6.289741 9.754612 6.914164 42 H 7.651008 10.058595 9.631642 13.909748 10.615938 43 H 6.516165 8.768627 8.653596 13.591649 9.855011 44 H 3.360077 5.098180 4.953649 9.792527 6.061729 45 H 2.574942 3.925603 3.505203 8.033374 4.421384 46 H 2.772039 4.808914 4.204787 8.592095 5.104848 47 H 2.697993 4.502223 4.416598 9.465958 5.610558 48 H 3.440249 5.717163 5.413435 10.251438 6.539526 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413709 2.788629 2.408001 1.386174 0.000000 26 C 8.008927 9.046829 9.004989 7.912169 6.708799 27 C 8.684982 9.588915 9.348322 8.143242 7.066452 28 C 10.068206 10.972492 10.709563 9.484585 8.431894 29 C 10.821536 11.825488 11.689677 10.520363 9.386269 30 C 10.294517 11.398753 11.425337 10.350088 9.126750 31 C 8.937424 10.065858 10.152128 9.127173 7.871694 32 H 7.919819 8.351821 8.078699 7.333151 6.846626 33 H 9.042433 9.998589 10.057679 9.169797 8.123768 34 H 5.100125 5.985494 5.825309 4.715981 3.535709 35 H 6.793240 8.061648 8.386871 7.535407 6.162839 36 H 2.942333 4.261384 5.271730 5.279891 4.280021 37 H 1.084508 2.133702 3.385937 3.872476 3.401232 38 H 2.147357 1.083905 2.156639 3.407115 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246926 9.035959 8.663377 7.405602 6.430582 42 H 11.899689 12.892579 12.728944 11.540092 10.427795 43 H 11.020168 12.176565 12.286716 11.258007 10.001992 44 H 6.998801 8.151603 8.473070 7.720530 6.495920 45 H 5.339580 6.428684 6.726405 6.025635 4.851436 46 H 6.463743 7.450402 7.320619 6.160160 4.928933 47 H 6.816366 7.972999 8.115197 7.141714 5.825890 48 H 7.845061 8.947109 8.939462 7.825701 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442792 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574483 5.511297 6.296716 7.067108 7.117533 33 H 3.037133 3.513518 3.888526 3.882783 3.446240 34 H 3.197241 3.608350 4.992936 5.876644 5.635547 35 H 2.756844 4.038629 4.997278 5.053584 4.097529 36 H 7.296592 8.318247 9.606655 10.029996 9.206152 37 H 8.305441 9.122007 10.490542 11.129242 10.477949 38 H 10.017939 10.604723 11.989060 12.811806 12.339362 39 H 8.140774 8.187758 9.476516 10.605311 10.576454 40 H 5.904452 6.147497 7.491432 8.494944 8.326475 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747696 3.986241 4.920848 4.979256 4.051847 45 H 3.461143 4.469730 5.690337 6.120145 5.428709 46 H 3.332324 3.678987 4.773071 5.479257 5.251497 47 H 4.011557 4.744185 5.669417 5.993679 5.430002 48 H 2.669588 3.206095 3.958841 4.274840 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988444 4.161548 0.000000 34 H 4.435701 4.992925 4.912370 0.000000 35 H 2.821876 7.126035 4.730015 3.499230 0.000000 36 H 7.842622 8.806700 8.543766 5.247739 5.211173 37 H 9.099061 8.376301 9.216714 5.630098 6.805302 38 H 10.992025 9.096508 10.831963 7.005966 8.928818 39 H 9.429568 7.383540 9.447013 5.001411 8.073496 40 H 7.129133 6.497528 7.548193 2.760979 5.623679 41 H 3.366816 5.165686 4.088551 3.167178 4.521388 42 H 3.386801 7.828398 4.644930 6.929808 6.061199 43 H 2.135332 7.911391 3.972704 6.557250 4.570008 44 H 2.816140 5.159377 2.707789 3.629714 2.568558 45 H 4.111727 4.597304 3.801688 2.534809 3.068134 46 H 4.260617 7.379388 6.166107 2.657954 3.061181 47 H 4.436037 8.580402 6.759994 3.902101 2.514659 48 H 3.080697 7.836365 5.637030 3.751650 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336839 0.000000 38 H 4.727224 2.458531 0.000000 39 H 6.290393 4.956414 4.301632 0.000000 40 H 4.745890 4.297046 4.956069 2.473172 0.000000 41 H 8.223263 8.795561 10.074059 7.347575 5.466948 42 H 11.094004 12.212344 13.883335 11.584458 9.516846 43 H 9.714087 11.119690 13.085282 11.536949 9.243454 44 H 5.988554 7.000854 8.948021 8.245540 6.077321 45 H 4.831430 5.443075 7.240844 6.601221 4.560242 46 H 5.819982 6.901562 8.477869 6.381186 4.040670 47 H 5.394374 7.007804 8.907652 7.552426 5.154215 48 H 6.715046 8.126557 9.938015 8.087112 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468554 5.975993 4.531977 0.000000 45 H 4.538881 7.175197 6.084284 1.772637 0.000000 46 H 3.518200 6.439749 6.086285 4.761947 4.406868 47 H 4.912626 6.913858 6.011015 4.912792 4.850452 48 H 3.563312 5.176660 4.579736 4.426496 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729778 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5521028620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5096496051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000032 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1111 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000062 0.000001133 0.000000830 2 9 0.000000227 0.000001825 0.000001008 3 9 -0.000001165 0.000000159 -0.000000219 4 8 -0.000000590 0.000000373 -0.000000532 5 7 0.000001218 -0.000000882 0.000000074 6 7 0.000000993 -0.000000648 0.000000368 7 7 0.000001430 -0.000001442 -0.000000292 8 7 0.000000205 -0.000000155 0.000000182 9 7 -0.000000427 -0.000002801 -0.000001792 10 6 0.000001577 -0.000000860 0.000000013 11 6 0.000001163 0.000000978 0.000001083 12 6 0.000000871 0.000000364 0.000000298 13 6 0.000000025 -0.000000175 0.000000239 14 6 -0.000000345 0.000000816 0.000000214 15 6 -0.000001053 0.000001006 0.000000087 16 6 -0.000000379 0.000000934 0.000000255 17 6 0.000000374 0.000000585 0.000000478 18 6 -0.000000255 0.000000081 0.000000058 19 6 0.000000978 -0.000002724 -0.000000482 20 6 -0.000000160 -0.000000567 -0.000000404 21 6 0.000000138 -0.000000505 -0.000000703 22 6 -0.000000618 -0.000001127 -0.000000351 23 6 -0.000000512 -0.000001643 -0.000001275 24 6 -0.000000262 -0.000001439 -0.000001953 25 6 -0.000000936 -0.000000791 -0.000000800 26 6 -0.000000089 0.000000685 0.000000216 27 6 -0.000000677 0.000000334 0.000000020 28 6 -0.000000356 0.000000565 -0.000000309 29 6 -0.000000448 0.000001089 0.000000677 30 6 -0.000000138 0.000001528 0.000000734 31 6 0.000000029 0.000000880 0.000000367 32 1 0.000001512 -0.000001710 -0.000000199 33 1 0.000001255 0.000000145 0.000000911 34 1 -0.000000463 -0.000000361 -0.000000120 35 1 0.000000005 0.000001232 0.000000743 36 1 0.000000173 0.000000651 0.000000439 37 1 0.000000513 -0.000000500 -0.000000084 38 1 0.000000469 -0.000001524 -0.000000503 39 1 -0.000000625 -0.000001874 -0.000001373 40 1 -0.000000666 -0.000000765 -0.000000767 41 1 -0.000000652 -0.000000191 -0.000000356 42 1 -0.000000501 0.000001180 0.000000420 43 1 0.000000116 0.000001823 0.000001078 44 1 0.000000912 0.000000543 0.000000940 45 1 0.000000895 0.000000112 0.000000482 46 1 -0.000001292 0.000000738 -0.000000186 47 1 -0.000001303 0.000001490 0.000000243 48 1 -0.000001227 0.000001436 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002801 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001362 RMS 0.000000226 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 6.05D-11 DEPred=-4.58D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00227 0.00332 0.00429 0.00782 Eigenvalues --- 0.00816 0.01075 0.01433 0.01483 0.01632 Eigenvalues --- 0.01808 0.01879 0.01968 0.02068 0.02098 Eigenvalues --- 0.02127 0.02156 0.02172 0.02202 0.02206 Eigenvalues --- 0.02212 0.02216 0.02230 0.02245 0.02250 Eigenvalues --- 0.02269 0.02280 0.02296 0.02435 0.02456 Eigenvalues --- 0.02504 0.02855 0.03287 0.04085 0.04731 Eigenvalues --- 0.05127 0.05330 0.05450 0.05502 0.05605 Eigenvalues --- 0.05906 0.06351 0.06602 0.06825 0.07005 Eigenvalues --- 0.07779 0.08267 0.09021 0.09588 0.12221 Eigenvalues --- 0.13670 0.15178 0.15317 0.15586 0.15892 Eigenvalues --- 0.15942 0.15998 0.16003 0.16004 0.16006 Eigenvalues --- 0.16016 0.16036 0.16048 0.17543 0.18058 Eigenvalues --- 0.18423 0.19470 0.21409 0.21854 0.22049 Eigenvalues --- 0.22351 0.23001 0.23406 0.23674 0.23998 Eigenvalues --- 0.24431 0.24654 0.24807 0.24962 0.24970 Eigenvalues --- 0.25096 0.25801 0.26354 0.26827 0.27467 Eigenvalues --- 0.28074 0.29361 0.30396 0.31023 0.31168 Eigenvalues --- 0.32369 0.33298 0.34178 0.34519 0.34588 Eigenvalues --- 0.34628 0.34807 0.34949 0.35241 0.35496 Eigenvalues --- 0.35510 0.35543 0.35580 0.35604 0.35714 Eigenvalues --- 0.35749 0.35920 0.36094 0.36784 0.36930 Eigenvalues --- 0.38359 0.38995 0.41107 0.42525 0.42751 Eigenvalues --- 0.43242 0.44801 0.45796 0.46393 0.46799 Eigenvalues --- 0.47001 0.47138 0.47291 0.47745 0.48010 Eigenvalues --- 0.48158 0.49242 0.50626 0.51544 0.51932 Eigenvalues --- 0.53212 0.53871 0.54588 0.56278 0.59898 Eigenvalues --- 0.65413 0.67920 1.28656 Eigenvalue 1 is 2.63D-07 Eigenvector: D18 D19 D15 D16 D17 1 -0.37376 -0.36817 -0.35178 -0.34618 -0.30817 D14 D75 D76 D73 D74 1 -0.28618 0.23113 0.22880 0.21467 0.21234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.57868970D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09176 1.20022 0.01825 -0.29513 -0.01510 Iteration 1 RMS(Cart)= 0.00005004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 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 0.000050 0.000004 NO Predicted change in Energy=-6.016109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991733 7.926032 6.672912 2 9 0 -2.016743 10.808365 2.836399 3 9 0 2.401837 9.484239 -0.008823 4 8 0 1.073553 8.395209 4.459996 5 7 0 1.118787 11.162757 5.088442 6 7 0 2.141090 10.899779 5.933451 7 7 0 2.716634 12.529626 4.474679 8 7 0 -0.509353 7.358206 6.484856 9 7 0 3.786666 4.284780 11.984541 10 6 0 3.070433 11.743945 5.526183 11 6 0 1.482730 12.129587 4.227242 12 6 0 -0.105879 10.394617 5.141449 13 6 0 -0.065420 9.168579 4.188091 14 6 0 -1.363900 8.315551 4.368362 15 6 0 -1.368305 7.099400 3.430999 16 6 0 -1.496629 7.856829 5.797025 17 6 0 -2.208020 7.237004 8.038252 18 6 0 -0.889374 7.009086 7.764273 19 6 0 2.996909 4.747991 11.272873 20 6 0 0.111152 6.432781 8.681740 21 6 0 -0.107162 6.403997 10.064315 22 6 0 0.833361 5.849555 10.917473 23 6 0 2.017875 5.320566 10.392507 24 6 0 2.251811 5.352529 9.013685 25 6 0 1.302043 5.905774 8.169087 26 6 0 0.056816 9.654379 2.746422 27 6 0 1.182314 9.332431 1.990226 28 6 0 1.304648 9.809470 0.695277 29 6 0 0.340823 10.608732 0.103102 30 6 0 -0.787661 10.936414 0.846296 31 6 0 -0.908134 10.458250 2.139694 32 1 0 4.035932 11.799339 6.008509 33 1 0 0.825770 12.505508 3.456126 34 1 0 0.919319 7.960297 5.317129 35 1 0 -2.220482 8.950655 4.131633 36 1 0 -2.756211 7.023521 8.943638 37 1 0 -1.010072 6.833043 10.484825 38 1 0 0.659207 5.832609 11.987162 39 1 0 3.171031 4.943648 8.610105 40 1 0 1.477374 5.927385 7.100012 41 1 0 1.958709 8.715606 2.422272 42 1 0 0.471847 10.964738 -0.911461 43 1 0 -1.573604 11.558355 0.434829 44 1 0 -0.944864 11.045792 4.893648 45 1 0 -0.215941 10.058817 6.173018 46 1 0 -0.485704 6.482552 3.612160 47 1 0 -2.261907 6.493586 3.598144 48 1 0 -1.360936 7.421097 2.387185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896659 0.000000 3 F 8.727210 5.419635 0.000000 4 O 4.652276 4.243738 4.787553 0.000000 5 N 5.466563 3.876705 5.517767 2.838365 0.000000 6 N 5.977946 5.185331 6.114112 3.095735 1.352147 7 N 7.655766 5.296372 5.429114 4.448971 2.190468 8 N 2.553429 5.242810 7.427174 2.771466 4.367541 9 N 9.349803 12.646154 13.145072 8.993075 10.098531 10 C 7.255433 5.830061 6.015778 4.042069 2.082863 11 C 6.608479 3.990787 5.078078 3.763932 1.344946 12 C 4.094807 3.022555 5.800235 2.419312 1.446602 13 C 4.035041 2.885070 4.878636 1.403315 2.487916 14 C 2.848248 2.997871 5.891210 2.440475 3.845626 15 C 3.718715 3.811881 5.633276 2.949682 5.044166 16 C 1.734157 4.212764 7.180137 2.946750 4.274535 17 C 1.718464 6.312723 9.542341 4.991401 5.931321 18 C 2.540033 6.323718 8.796561 4.085666 5.333457 19 C 8.192888 11.534250 12.250013 7.963466 9.106248 20 C 3.986613 7.605371 9.491287 4.753995 6.024931 21 C 4.705204 8.676849 10.828253 6.063613 6.993429 22 C 6.079424 9.900335 11.621317 6.945291 7.892350 23 C 6.761657 10.172946 11.210320 6.748323 7.941829 24 C 6.292605 9.281462 9.924675 5.601988 7.102817 25 C 4.975590 7.967891 8.994063 4.472902 6.095886 26 C 5.262903 2.374748 3.622078 2.357031 2.981282 27 C 6.428699 3.623307 2.346589 2.643856 3.599037 28 C 7.598575 4.076006 1.343636 4.028231 4.600633 29 C 7.839975 3.615091 2.350488 4.941569 5.076001 30 C 6.918799 2.342552 3.607345 4.793815 4.656348 31 C 5.594960 1.355357 4.064570 3.683344 3.646896 32 H 8.051832 6.905011 6.651183 4.770921 3.124339 33 H 6.774410 3.368120 4.859827 4.238362 2.133845 34 H 4.139523 4.783928 5.734634 0.973455 3.216805 35 H 2.846538 2.273813 6.228476 3.356636 4.118204 36 H 2.454831 7.222896 10.621072 6.054063 6.856488 37 H 4.433089 8.678420 11.348419 6.563568 7.238743 38 H 6.778867 10.754316 12.659969 7.962213 8.730064 39 H 7.115265 9.728493 9.772131 5.791036 7.435800 40 H 4.914257 7.362826 8.002586 3.636333 5.619975 41 H 6.572537 4.511691 2.587930 2.244655 3.715169 42 H 8.874279 4.501554 2.594512 5.984737 6.037928 43 H 7.356530 2.554681 4.505875 5.763236 5.390879 44 H 4.133806 2.331859 6.137840 3.359710 2.076122 45 H 3.536055 3.864936 6.737809 2.713823 2.043646 46 H 4.210940 4.653873 5.519016 2.609284 5.163150 47 H 3.469690 4.388356 6.610955 3.935003 5.954094 48 H 4.613233 3.479290 4.914862 3.342481 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457760 6.418051 0.000000 9 N 9.114923 11.203593 7.625501 0.000000 10 C 1.319911 1.359459 5.741832 9.892549 0.000000 11 C 2.203864 1.320520 5.641923 11.270528 2.087287 12 C 2.435431 3.601308 3.344746 9.965437 3.472415 13 C 3.303335 4.372482 2.957981 9.973700 4.272772 14 C 4.627385 5.866898 2.475138 10.039006 5.723439 15 C 5.746390 6.874834 3.182896 10.375881 6.757514 16 C 4.744592 6.429247 1.302479 8.885837 6.003423 17 C 6.063074 8.059970 2.305038 7.760482 7.381401 18 C 5.260523 7.368927 1.379568 6.862788 6.565669 19 C 8.190625 10.336723 6.483224 1.159635 9.053907 20 C 5.623861 7.852351 2.463278 5.388117 6.850063 21 C 6.506206 8.760204 3.726230 4.831175 7.694595 22 C 7.214942 9.469934 4.871037 3.508442 8.295441 23 C 7.143247 9.353048 5.080215 2.595390 8.127041 24 C 6.346028 8.504667 4.247557 3.510250 7.326869 25 C 5.535535 7.715253 2.868335 4.833080 6.648037 26 C 4.006541 4.281186 4.423669 11.317562 4.601657 27 C 4.350271 4.329977 5.192398 11.495554 4.677968 28 C 5.415429 4.865885 6.543586 12.811327 5.495257 29 C 6.108899 5.333385 7.212178 13.893697 6.176511 30 C 5.870099 5.289950 6.683890 13.756060 6.118687 31 C 4.887260 4.783481 5.352545 12.532913 5.380550 32 H 2.098873 2.150930 6.372611 9.604358 1.080691 33 H 3.231962 2.147883 6.119679 12.209879 3.147003 34 H 3.242396 4.981850 1.940929 8.135446 4.357407 35 H 5.105775 6.107522 3.316854 10.932721 6.143373 36 H 6.933264 8.957724 3.347536 7.717321 8.240825 37 H 6.869000 9.080817 4.065251 5.634847 8.084282 38 H 8.032409 10.272314 5.828237 3.489524 9.083070 39 H 6.610654 8.651895 4.887944 3.492840 7.467579 40 H 5.150348 7.212332 2.524431 5.647088 6.232748 41 H 4.139113 4.396997 4.943527 10.696291 4.476722 42 H 7.045808 6.041395 8.287058 14.896870 6.985920 43 H 6.668397 5.972427 7.441553 14.664011 6.893722 44 H 3.259697 3.972891 4.039790 10.880231 4.124334 45 H 2.514001 4.193953 2.734343 9.117794 3.749441 46 H 5.639178 6.896812 3.003284 9.652985 6.632636 47 H 6.652411 7.873243 3.485990 10.573350 7.727707 48 H 6.077946 6.861580 4.185698 11.333294 6.940992 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.341538 1.553608 0.000000 14 C 4.761312 2.550059 1.564035 0.000000 15 C 5.836539 3.921455 2.559726 1.535477 0.000000 16 C 5.440336 2.967210 2.521450 1.506360 2.487618 17 C 7.216842 4.772943 4.810972 3.917129 4.685173 18 C 6.660105 4.353721 4.258096 3.669365 4.360596 19 C 10.316085 8.894158 8.894582 8.911589 9.277888 20 C 7.360529 5.317604 5.263900 4.932123 5.495768 21 C 8.329559 6.337164 6.494201 6.138184 6.787853 22 C 9.198895 7.409603 7.557004 7.334845 7.902958 23 C 9.201067 7.604600 7.592239 7.529718 7.943114 24 C 8.332468 6.780528 6.574051 6.590287 6.879184 25 C 7.369304 5.594511 5.325803 5.230659 5.568212 26 C 3.217564 2.512086 1.526222 2.538028 3.004585 27 C 3.594242 3.566214 2.532647 3.629432 3.683464 28 C 4.229590 4.701109 3.806255 4.779591 4.687571 29 C 4.541529 5.062640 4.350427 5.133927 5.129466 30 C 4.243717 4.382545 3.848957 4.427857 4.662672 31 C 3.587123 3.107763 2.563074 3.125035 3.627823 32 H 3.130625 4.458658 5.201529 6.632123 7.611751 33 H 1.080525 2.857296 3.530593 4.814828 5.834431 34 H 4.346063 2.647227 1.924677 2.497890 3.087370 35 H 4.881448 2.752508 2.166788 1.092305 2.155049 36 H 8.141556 5.731073 5.869996 4.953890 5.685177 37 H 8.568826 6.484908 6.782031 6.303502 7.067937 38 H 10.027286 8.262025 8.513476 8.264628 8.883889 39 H 8.584729 7.244500 6.919455 7.065955 7.216369 40 H 6.835214 5.128238 4.622211 4.608481 4.788859 41 H 3.890982 3.804672 2.724042 3.871311 3.833885 42 H 5.365168 6.107088 5.433257 6.185846 6.097865 43 H 4.904067 5.065646 4.698151 5.102199 5.376008 44 H 2.740789 1.090564 2.189786 2.811714 4.229971 45 H 3.310531 1.090418 2.180623 2.759271 4.195803 46 H 6.011827 4.217493 2.779042 2.168629 1.091927 47 H 6.795777 4.716809 3.511150 2.172373 1.092462 48 H 5.800184 4.242990 2.824061 2.173734 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735740 6.614321 5.703159 0.000000 20 C 3.596451 2.537599 1.474763 4.228484 0.000000 21 C 4.717107 3.035199 2.503633 3.719977 1.400000 22 C 5.973023 4.411907 3.775580 2.453710 2.420793 23 C 6.316868 5.203214 4.267413 1.435756 2.792729 24 C 5.537980 4.938907 3.764606 2.454500 2.420651 25 C 4.155221 3.756306 2.486661 3.721091 1.399562 26 C 3.866594 6.243128 5.750798 10.267285 6.753491 27 C 4.883221 7.243190 6.559683 10.510822 7.371005 28 C 6.139038 8.536726 7.913696 11.847694 8.752717 29 C 6.585587 8.990649 8.553618 12.890573 9.543812 30 C 5.873346 8.211412 7.955667 12.701694 9.082112 31 C 4.526564 6.845372 6.597952 11.457372 7.748659 32 H 6.796862 7.995104 7.091394 8.860846 7.165892 33 H 5.699435 7.612943 7.191140 11.224725 8.043366 34 H 2.465322 4.208078 3.188211 7.078571 3.782466 35 H 2.119893 4.265962 4.328696 9.791877 5.699095 36 H 3.490290 1.079728 2.208210 6.610731 2.939274 37 H 4.822898 2.753902 2.728912 4.585233 2.160663 38 H 6.860240 5.078110 4.649193 2.674220 3.403877 39 H 6.179571 5.875431 4.633397 2.675619 3.403750 40 H 3.776934 4.022130 2.685669 4.594858 2.150315 41 H 4.905693 7.147527 6.289735 9.754638 6.914167 42 H 7.650998 10.058581 9.631638 13.909776 10.615943 43 H 6.516161 8.768614 8.653598 13.591682 9.855022 44 H 3.360062 5.098133 4.953641 9.792567 6.061739 45 H 2.574934 3.925571 3.505205 8.033417 4.421404 46 H 2.772046 4.808936 4.204787 8.592079 5.104837 47 H 2.697992 4.502237 4.416585 9.465924 5.610531 48 H 3.440245 5.717168 5.413428 10.251428 6.539514 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788219 2.425582 1.398892 0.000000 25 C 2.413706 2.788629 2.408003 1.386176 0.000000 26 C 8.008958 9.046866 9.005015 7.912173 6.708794 27 C 8.685008 9.588948 9.348344 8.143243 7.066444 28 C 10.068233 10.972526 10.709585 9.484584 8.431885 29 C 10.821564 11.825523 11.689699 10.520363 9.386260 30 C 10.294549 11.398791 11.425362 10.350091 9.126744 31 C 8.937457 10.065897 10.152155 9.127178 7.871690 32 H 7.919880 8.351905 8.078768 7.333179 6.846631 33 H 9.042508 9.998673 10.057728 9.169796 8.123751 34 H 5.100148 5.985522 5.825329 4.715984 3.535704 35 H 6.793254 8.061663 8.386880 7.535406 6.162834 36 H 2.942310 4.261367 5.271733 5.279906 4.280037 37 H 1.084507 2.133701 3.385938 3.872474 3.401228 38 H 2.147358 1.083905 2.156638 3.407114 3.872504 39 H 3.872196 3.407245 2.156106 1.083987 2.147859 40 H 3.394850 3.872185 3.391296 2.142977 1.083572 41 H 8.246950 9.035989 8.663397 7.405600 6.430571 42 H 11.899717 12.892613 12.728966 11.540090 10.427785 43 H 11.020201 12.176605 12.286744 11.258012 10.001988 44 H 6.998842 8.151652 8.473103 7.720536 6.495912 45 H 5.339637 6.428746 6.726443 6.025639 4.851426 46 H 6.463727 7.450384 7.320603 6.160147 4.928925 47 H 6.816327 7.972958 8.115164 7.141691 5.825872 48 H 7.845047 8.947095 8.939451 7.825689 6.543551 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824640 2.428640 1.385081 0.000000 30 C 2.442792 2.786061 2.381294 1.390391 0.000000 31 C 1.394796 2.379029 2.720966 2.393793 1.384208 32 H 5.574534 5.511385 6.296818 7.067192 7.117592 33 H 3.037088 3.513460 3.888473 3.882744 3.446218 34 H 3.197242 3.608351 4.992938 5.876644 5.635548 35 H 2.756832 4.038613 4.997263 5.053569 4.097517 36 H 7.296576 8.318232 9.606641 10.029977 9.206132 37 H 8.305483 9.122044 10.490581 11.129282 10.477993 38 H 10.017987 10.604768 11.989106 12.811854 12.339414 39 H 8.140767 8.187747 9.476503 10.605299 10.576446 40 H 5.904423 6.147464 7.491399 8.494911 8.326447 41 H 2.145592 1.081631 2.146356 3.402945 3.867588 42 H 3.907608 3.404259 2.147047 1.083164 2.162608 43 H 3.409818 3.868989 3.377982 2.162604 1.083431 44 H 2.747722 3.986270 4.920886 4.979292 4.051880 45 H 3.461145 4.469732 5.690343 6.120153 5.428720 46 H 3.332314 3.678962 4.773044 5.479233 5.251482 47 H 4.011548 4.744164 5.669394 5.993659 5.429989 48 H 2.669573 3.206072 3.958815 4.274814 3.880778 31 32 33 34 35 31 C 0.000000 32 H 6.419504 0.000000 33 H 2.988424 4.161547 0.000000 34 H 4.435702 4.992947 4.912334 0.000000 35 H 2.821865 7.126035 4.730004 3.499223 0.000000 36 H 7.842602 8.806624 8.543744 5.247728 5.211166 37 H 9.099105 8.376375 9.216820 5.630127 6.805323 38 H 10.992076 9.096616 10.832077 7.006001 8.928839 39 H 9.429562 7.383553 9.446982 5.001407 8.073490 40 H 7.129106 6.497495 7.548126 2.760947 5.623663 41 H 3.366816 5.165787 4.088491 3.167179 4.521372 42 H 3.386801 7.828489 4.644894 6.929807 6.061184 43 H 2.135332 7.911439 3.972697 6.557251 4.570001 44 H 2.816171 5.159368 2.707838 3.629710 2.568554 45 H 4.111737 4.597271 3.801705 2.534788 3.068137 46 H 4.260608 7.379424 6.166061 2.657958 3.061182 47 H 4.436027 8.580422 6.759964 3.902096 2.514660 48 H 3.080679 7.836401 5.636981 3.751650 2.474159 36 37 38 39 40 36 H 0.000000 37 H 2.336779 0.000000 38 H 4.727197 2.458532 0.000000 39 H 6.290415 4.956412 4.301631 0.000000 40 H 4.745916 4.297041 4.956068 2.473174 0.000000 41 H 8.223251 8.795593 10.074100 7.347562 5.466911 42 H 11.093986 12.212383 13.883383 11.584444 9.516812 43 H 9.714068 11.119736 13.085335 11.536942 9.243428 44 H 5.988494 7.000911 8.948087 8.245533 6.077283 45 H 4.831390 5.443155 7.240924 6.601206 4.560194 46 H 5.820010 6.901545 8.477848 6.381175 4.040669 47 H 5.394394 7.007760 8.907605 7.552409 5.154211 48 H 6.715054 8.126542 9.938000 8.087102 5.700695 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468580 5.976030 4.532008 0.000000 45 H 4.538878 7.175206 6.084297 1.772635 0.000000 46 H 3.518170 6.439724 6.086274 4.761953 4.406863 47 H 4.912601 6.913837 6.011007 4.912791 4.850446 48 H 3.563290 5.176635 4.579719 4.426499 4.754063 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729772 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506482764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081950133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000109 0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000360 0.000001444 0.000000314 2 9 0.000000832 0.000001553 0.000000649 3 9 -0.000000340 0.000000134 -0.000000825 4 8 0.000000903 -0.000000519 -0.000000520 5 7 0.000001035 0.000000144 -0.000000613 6 7 0.000002151 -0.000000239 -0.000000336 7 7 0.000001111 -0.000000883 0.000001385 8 7 -0.000001485 0.000000680 0.000000320 9 7 -0.000001332 -0.000002496 -0.000002466 10 6 0.000002587 -0.000001725 0.000000164 11 6 -0.000000008 -0.000000954 0.000000817 12 6 -0.000000346 -0.000000480 0.000000314 13 6 -0.000000488 0.000001291 0.000000328 14 6 0.000000400 0.000001149 0.000001395 15 6 -0.000001507 0.000001793 0.000000288 16 6 -0.000000513 0.000000489 0.000000438 17 6 -0.000000633 0.000000102 0.000000204 18 6 0.000000262 0.000000395 0.000000039 19 6 0.000001053 -0.000002345 -0.000000878 20 6 -0.000000085 -0.000000517 0.000000181 21 6 0.000000358 -0.000001120 0.000000589 22 6 -0.000000140 -0.000000992 -0.000001446 23 6 -0.000000662 -0.000001647 -0.000001348 24 6 -0.000001130 -0.000001278 -0.000001274 25 6 0.000000993 -0.000001610 -0.000000794 26 6 0.000000382 0.000000694 0.000000800 27 6 0.000000435 -0.000000091 -0.000000285 28 6 -0.000001809 0.000000578 0.000001395 29 6 -0.000000009 0.000001334 -0.000000623 30 6 0.000000171 0.000001231 0.000001154 31 6 -0.000000673 0.000001851 0.000000830 32 1 0.000001801 -0.000001500 -0.000000335 33 1 0.000001341 0.000000152 0.000000284 34 1 -0.000000429 -0.000000435 -0.000000697 35 1 -0.000000801 0.000000997 0.000000881 36 1 0.000000481 0.000000481 0.000000464 37 1 0.000000573 -0.000000301 0.000000387 38 1 0.000000208 -0.000001313 -0.000000269 39 1 -0.000000495 -0.000002012 -0.000001706 40 1 -0.000000456 -0.000000935 -0.000000848 41 1 -0.000000853 0.000000099 -0.000000371 42 1 -0.000000773 0.000001202 0.000000642 43 1 -0.000000114 0.000001863 0.000000970 44 1 0.000000842 0.000000639 0.000000176 45 1 0.000000421 0.000000336 0.000000730 46 1 -0.000001183 0.000000768 -0.000000112 47 1 -0.000001245 0.000001268 0.000000038 48 1 -0.000001187 0.000000724 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001376 RMS 0.000000384 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 1.49D-10 DEPred=-6.02D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00273 0.00295 0.00378 0.00768 Eigenvalues --- 0.00828 0.01021 0.01416 0.01454 0.01643 Eigenvalues --- 0.01726 0.01868 0.01959 0.02089 0.02115 Eigenvalues --- 0.02150 0.02162 0.02170 0.02177 0.02206 Eigenvalues --- 0.02213 0.02219 0.02232 0.02244 0.02248 Eigenvalues --- 0.02272 0.02274 0.02293 0.02407 0.02489 Eigenvalues --- 0.02538 0.02718 0.03303 0.03878 0.04626 Eigenvalues --- 0.04833 0.05245 0.05337 0.05568 0.05629 Eigenvalues --- 0.05789 0.06352 0.06522 0.06605 0.06921 Eigenvalues --- 0.07434 0.08279 0.08792 0.09488 0.12138 Eigenvalues --- 0.13874 0.14992 0.15426 0.15634 0.15858 Eigenvalues --- 0.15973 0.15998 0.16001 0.16006 0.16007 Eigenvalues --- 0.16013 0.16023 0.16087 0.17522 0.18166 Eigenvalues --- 0.18605 0.19672 0.21313 0.21841 0.22087 Eigenvalues --- 0.22261 0.22921 0.23318 0.23730 0.23925 Eigenvalues --- 0.24405 0.24617 0.24758 0.24909 0.24965 Eigenvalues --- 0.25054 0.25678 0.26079 0.26594 0.26969 Eigenvalues --- 0.28143 0.29426 0.29890 0.30469 0.31301 Eigenvalues --- 0.32722 0.33208 0.34231 0.34472 0.34607 Eigenvalues --- 0.34639 0.34730 0.35020 0.35314 0.35367 Eigenvalues --- 0.35510 0.35533 0.35566 0.35586 0.35625 Eigenvalues --- 0.35789 0.35885 0.36069 0.36465 0.37056 Eigenvalues --- 0.39130 0.39438 0.40970 0.42640 0.43183 Eigenvalues --- 0.43580 0.44846 0.45834 0.46212 0.46820 Eigenvalues --- 0.47015 0.47221 0.47343 0.47725 0.47999 Eigenvalues --- 0.48143 0.48770 0.50695 0.51336 0.52239 Eigenvalues --- 0.53174 0.53896 0.54597 0.56432 0.59812 Eigenvalues --- 0.64689 0.67744 1.28562 Eigenvalue 1 is 1.24D-06 Eigenvector: D67 D65 D63 D68 D66 1 0.29131 0.28124 0.27627 0.27024 0.26017 D64 D76 D75 D74 D73 1 0.25520 -0.23430 -0.22593 -0.22346 -0.21509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-8.15963783D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09697 0.18567 0.18528 0.01735 0.51473 Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25785 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85838 0.00000 0.00001 0.00000 0.00001 1.85839 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00001 0.00000 0.00001 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 -0.00001 0.00000 -0.00001 1.90767 A26 1.92727 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00001 0.00000 0.00001 1.92848 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24635 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 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0.00000 0.00000 2.04157 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13257 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00485 0.00000 0.00001 0.00000 0.00001 1.00486 D55 3.10197 0.00000 0.00000 0.00000 0.00000 3.10198 D56 -1.08960 0.00000 0.00001 0.00000 0.00001 -1.08959 D57 -1.13364 0.00000 0.00001 0.00000 0.00001 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05509 0.00000 0.00001 0.00000 0.00001 3.05510 D60 3.08272 0.00000 0.00001 0.00000 0.00001 3.08273 D61 -1.10334 0.00000 0.00001 0.00000 0.00001 -1.10333 D62 0.98827 0.00000 0.00001 0.00000 0.00001 0.98828 D63 2.36775 0.00000 0.00004 -0.00003 0.00001 2.36776 D64 -0.78841 0.00000 0.00003 -0.00002 0.00001 -0.78840 D65 -1.76716 0.00000 0.00003 -0.00003 0.00001 -1.76716 D66 1.35986 0.00000 0.00003 -0.00002 0.00000 1.35987 D67 0.30778 0.00000 0.00003 -0.00003 0.00000 0.30778 D68 -2.84838 0.00000 0.00002 -0.00002 0.00000 -2.84838 D69 -0.01459 0.00000 -0.00001 0.00000 -0.00001 -0.01460 D70 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00000 0.00000 -0.02670 D73 2.83217 0.00000 -0.00006 0.00002 -0.00004 2.83213 D74 -0.30774 0.00000 -0.00006 0.00002 -0.00004 -0.30779 D75 -0.32122 0.00000 -0.00007 0.00002 -0.00005 -0.32127 D76 2.82205 0.00000 -0.00007 0.00002 -0.00005 2.82200 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02953 0.00000 -0.00001 0.00000 -0.00001 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 -0.00001 0.00000 -0.00001 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01647 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.950171D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.926005 6.672901 2 9 0 -2.016735 10.808374 2.836400 3 9 0 2.401854 9.484254 -0.008808 4 8 0 1.073548 8.395197 4.459993 5 7 0 1.118782 11.162743 5.088450 6 7 0 2.141110 10.899723 5.933417 7 7 0 2.716611 12.529639 4.474708 8 7 0 -0.509366 7.358204 6.484855 9 7 0 3.786679 4.284807 11.984530 10 6 0 3.070444 11.743905 5.526161 11 6 0 1.482700 12.129613 4.227287 12 6 0 -0.105890 10.394607 5.141450 13 6 0 -0.065426 9.168571 4.188093 14 6 0 -1.363907 8.315541 4.368358 15 6 0 -1.368301 7.099388 3.430996 16 6 0 -1.496643 7.856819 5.797020 17 6 0 -2.208036 7.236980 8.038244 18 6 0 -0.889386 7.009079 7.764270 19 6 0 2.996922 4.748020 11.272864 20 6 0 0.111147 6.432784 8.681738 21 6 0 -0.107145 6.404043 10.064317 22 6 0 0.833386 5.849611 10.917473 23 6 0 2.017881 5.320588 10.392500 24 6 0 2.251795 5.352508 9.013673 25 6 0 1.302024 5.905745 8.169077 26 6 0 0.056821 9.654381 2.746428 27 6 0 1.182322 9.332436 1.990236 28 6 0 1.304661 9.809483 0.695291 29 6 0 0.340841 10.608749 0.103112 30 6 0 -0.787644 10.936430 0.846305 31 6 0 -0.908124 10.458261 2.139700 32 1 0 4.035959 11.799276 6.008458 33 1 0 0.825722 12.505567 3.456201 34 1 0 0.919310 7.960277 5.317121 35 1 0 -2.220494 8.950638 4.131625 36 1 0 -2.756226 7.023487 8.943629 37 1 0 -1.010039 6.833118 10.484833 38 1 0 0.659251 5.832699 11.987166 39 1 0 3.171002 4.943600 8.610088 40 1 0 1.477339 5.927325 7.099999 41 1 0 1.958715 8.715608 2.422282 42 1 0 0.471867 10.964758 -0.911449 43 1 0 -1.573586 11.558372 0.434836 44 1 0 -0.944865 11.045787 4.893628 45 1 0 -0.215971 10.058816 6.173021 46 1 0 -0.485701 6.482543 3.612173 47 1 0 -2.261902 6.493571 3.598132 48 1 0 -1.360918 7.421073 2.387178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896677 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652284 4.243739 4.787549 0.000000 5 N 5.466573 3.876696 5.517757 2.838364 0.000000 6 N 5.977966 5.185320 6.114048 3.095693 1.352148 7 N 7.655774 5.296355 5.429121 4.448986 2.190467 8 N 2.553427 5.242810 7.427177 2.771468 4.367531 9 N 9.349803 12.646138 13.145043 8.993055 10.098494 10 C 7.255451 5.830046 6.015723 4.042048 2.082865 11 C 6.608483 3.990775 5.078117 3.763963 1.344945 12 C 4.094817 3.022547 5.800231 2.419317 1.446603 13 C 4.035048 2.885071 4.878637 1.403317 2.487913 14 C 2.848250 2.997882 5.891216 2.440477 3.845625 15 C 3.718713 3.811900 5.633285 2.949674 5.044163 16 C 1.734156 4.212772 7.180144 2.946757 4.274535 17 C 1.718466 6.312736 9.542346 4.991406 5.931325 18 C 2.540034 6.323722 8.796562 4.085667 5.333448 19 C 8.192889 11.534234 12.249985 7.963446 9.106209 20 C 3.986616 7.605370 9.491281 4.753989 6.024911 21 C 4.705212 8.676835 10.828233 6.063595 6.993381 22 C 6.079430 9.900317 11.621289 6.945267 7.892296 23 C 6.761658 10.172933 11.210297 6.748305 7.941794 24 C 6.292604 9.281461 9.924667 5.601984 7.102811 25 C 4.975589 7.967896 8.994063 4.472905 6.095889 26 C 5.262913 2.374748 3.622078 2.357029 2.981273 27 C 6.428707 3.623307 2.346590 2.643851 3.599027 28 C 7.598583 4.076003 1.343637 4.028226 4.600621 29 C 7.839987 3.615090 2.350487 4.941567 5.075992 30 C 6.918812 2.342550 3.607344 4.793813 4.656337 31 C 5.594974 1.355356 4.064570 3.683343 3.646885 32 H 8.051857 6.904994 6.651099 4.770888 3.124342 33 H 6.774410 3.368113 4.859919 4.238414 2.133846 34 H 4.139529 4.783931 5.734629 0.973454 3.216810 35 H 2.846541 2.273831 6.228485 3.356643 4.118214 36 H 2.454835 7.222912 10.621077 6.054068 6.856494 37 H 4.433104 8.678400 11.348394 6.563545 7.238679 38 H 6.778875 10.754290 12.659934 7.962184 8.729995 39 H 7.115261 9.728497 9.772129 5.791038 7.435810 40 H 4.914254 7.362844 8.002601 3.636354 5.620008 41 H 6.572544 4.511692 2.587931 2.244650 3.715160 42 H 8.874290 4.501552 2.594514 5.984735 6.037920 43 H 7.356543 2.554679 4.505875 5.763235 5.390871 44 H 4.133835 2.331836 6.137817 3.359711 2.076119 45 H 3.536058 3.864923 6.737814 2.713844 2.043652 46 H 4.210929 4.653891 5.519035 2.609273 5.163142 47 H 3.469691 4.388379 6.610963 3.934999 5.954095 48 H 4.613241 3.479325 4.914867 3.342470 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457742 6.418049 0.000000 9 N 9.114876 11.203558 7.625496 0.000000 10 C 1.319911 1.359459 5.741821 9.892505 0.000000 11 C 2.203863 1.320521 5.641922 11.270497 2.087289 12 C 2.435438 3.601307 3.344738 9.965414 3.472421 13 C 3.303308 4.372488 2.957977 9.973680 4.272757 14 C 4.627370 5.866904 2.475135 10.038995 5.723431 15 C 5.746357 6.874842 3.182893 10.375867 6.757493 16 C 4.744589 6.429251 1.302478 8.885833 6.003424 17 C 6.063090 8.059974 2.305036 7.760483 7.381416 18 C 5.260516 7.368922 1.379567 6.862786 6.565666 19 C 8.190577 10.336686 6.483220 1.159634 9.053861 20 C 5.623838 7.852336 2.463277 5.388114 6.850045 21 C 6.506161 8.760152 3.726225 4.831173 7.694548 22 C 7.214886 9.469875 4.871031 3.508441 8.295383 23 C 7.143203 9.353015 5.080211 2.595389 8.127001 24 C 6.346008 8.504673 4.247558 3.510248 7.326861 25 C 5.535527 7.715270 2.868340 4.833077 6.648040 26 C 4.006500 4.281185 4.423668 11.317539 4.601625 27 C 4.350212 4.329983 5.192399 11.495527 4.677922 28 C 5.415371 4.865886 6.543586 12.811298 5.495206 29 C 6.108853 5.333380 7.212180 13.893672 6.176469 30 C 5.870065 5.289937 6.683890 13.756037 6.118653 31 C 4.887229 4.783469 5.352545 12.532892 5.380521 32 H 2.098876 2.150929 6.372601 9.604312 1.080692 33 H 3.231962 2.147882 6.119685 12.209854 3.147005 34 H 3.242370 4.981869 1.940930 8.135430 4.357398 35 H 5.105779 6.107533 3.316851 10.932713 6.143379 36 H 6.933287 8.957728 3.347533 7.717321 8.240844 37 H 6.868945 9.080742 4.065245 5.634844 8.084220 38 H 8.032341 10.272232 5.828229 3.489525 9.082995 39 H 6.610646 8.651926 4.887948 3.492839 7.467588 40 H 5.150364 7.212385 2.524443 5.647084 6.232781 41 H 4.139046 4.397010 4.943528 10.696263 4.476672 42 H 7.045764 6.041391 8.287060 14.896845 6.985878 43 H 6.668371 5.972413 7.441552 14.663990 6.893694 44 H 3.259714 3.972873 4.039793 10.880222 4.124339 45 H 2.514034 4.193957 2.734341 9.117786 3.749465 46 H 5.639131 6.896821 3.003273 9.652960 6.632606 47 H 6.652387 7.873252 3.485993 10.573346 7.727693 48 H 6.077913 6.861594 4.185696 11.333273 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341556 1.553606 0.000000 14 C 4.761325 2.550058 1.564036 0.000000 15 C 5.836561 3.921454 2.559726 1.535478 0.000000 16 C 5.440342 2.967211 2.521453 1.506360 2.487617 17 C 7.216840 4.772949 4.810976 3.917130 4.685170 18 C 6.660098 4.353717 4.258093 3.669364 4.360594 19 C 10.316052 8.894134 8.894561 8.911578 9.277876 20 C 7.360513 5.317592 5.263892 4.932120 5.495764 21 C 8.329507 6.337131 6.494180 6.138178 6.787854 22 C 9.198838 7.409566 7.556979 7.334836 7.902955 23 C 9.201037 7.604577 7.592220 7.529709 7.943103 24 C 8.332475 6.780527 6.574046 6.590282 6.879169 25 C 7.369320 5.594517 5.325804 5.230656 5.568198 26 C 3.217584 2.512079 1.526222 2.538034 3.004595 27 C 3.594277 3.566210 2.532647 3.629438 3.683473 28 C 4.229622 4.701102 3.806254 4.779596 4.687581 29 C 4.541551 5.062635 4.350429 5.133935 5.129483 30 C 4.243723 4.382538 3.848957 4.427866 4.662690 31 C 3.587127 3.107755 2.563075 3.125045 3.627841 32 H 3.130627 4.458666 5.201509 6.632110 7.611719 33 H 1.080525 2.857292 3.530630 4.814854 5.834478 34 H 4.346091 2.647236 1.924678 2.497888 3.087355 35 H 4.881463 2.752517 2.166795 1.092306 2.155049 36 H 8.141553 5.731081 5.870001 4.953893 5.685175 37 H 8.568751 6.484862 6.782004 6.303497 7.067947 38 H 10.027209 8.261977 8.513445 8.264618 8.883890 39 H 8.584759 7.244511 6.919457 7.065950 7.216348 40 H 6.835268 5.128269 4.622229 4.608483 4.788839 41 H 3.891024 3.804669 2.724043 3.871315 3.833889 42 H 5.365191 6.107083 5.433258 6.185853 6.097879 43 H 4.904068 5.065639 4.698152 5.102207 5.376026 44 H 2.740759 1.090564 2.189779 2.811716 4.229971 45 H 3.310523 1.090418 2.180628 2.759270 4.195804 46 H 6.011852 4.217487 2.779040 2.168627 1.091927 47 H 6.795797 4.716812 3.511153 2.172377 1.092462 48 H 5.800217 4.242997 2.824065 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614323 5.703157 0.000000 20 C 3.596451 2.537603 1.474764 4.228482 0.000000 21 C 4.717106 3.035211 2.503635 3.719976 1.400001 22 C 5.973019 4.411916 3.775580 2.453710 2.420791 23 C 6.316865 5.203216 4.267411 1.435756 2.792726 24 C 5.537980 4.938906 3.764605 2.454498 2.420651 25 C 4.155223 3.756304 2.486663 3.721088 1.399564 26 C 3.866600 6.243134 5.750797 10.267262 6.753484 27 C 4.883227 7.243195 6.559682 10.510795 7.370997 28 C 6.139043 8.536731 7.913695 11.847666 8.752709 29 C 6.585595 8.990657 8.553620 12.890549 9.543808 30 C 5.873352 8.211421 7.955669 12.701672 9.082107 31 C 4.526571 6.845381 6.597954 11.457352 7.748654 32 H 6.796864 7.995127 7.091395 8.860800 7.165878 33 H 5.699445 7.612938 7.191135 11.224698 8.043354 34 H 2.465327 4.208083 3.188212 7.078554 3.782461 35 H 2.119892 4.265964 4.328696 9.791870 5.699094 36 H 3.490291 1.079728 2.208208 6.610733 2.939276 37 H 4.822898 2.753925 2.728916 4.585232 2.160666 38 H 6.860237 5.078122 4.649193 2.674222 3.403876 39 H 6.179572 5.875427 4.633396 2.675618 3.403750 40 H 3.776939 4.022125 2.685672 4.594855 2.150318 41 H 4.905699 7.147530 6.289734 9.754611 6.914159 42 H 7.651005 10.058589 9.631641 13.909752 10.615938 43 H 6.516167 8.768624 8.653600 13.591662 9.855017 44 H 3.360074 5.098159 4.953652 9.792558 6.061744 45 H 2.574934 3.925575 3.505203 8.033407 4.421399 46 H 2.772038 4.808921 4.204773 8.592055 5.104821 47 H 2.697995 4.502239 4.416589 9.465922 5.610536 48 H 3.440250 5.717171 5.413428 10.251409 6.539509 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008938 9.046840 9.004995 7.912167 6.708795 27 C 8.684987 9.588920 9.348322 8.143234 7.066443 28 C 10.068211 10.972498 10.709562 9.484575 8.431883 29 C 10.821546 11.825498 11.689679 10.520357 9.386261 30 C 10.294531 11.398767 11.425344 10.350086 9.126746 31 C 8.937439 10.065874 10.152137 9.127174 7.871692 32 H 7.919839 8.351851 8.078729 7.333169 6.846633 33 H 9.042458 9.998620 10.057704 9.169811 8.123775 34 H 5.100132 5.985502 5.825314 4.715980 3.535707 35 H 6.793249 8.061656 8.386873 7.535403 6.162834 36 H 2.942326 4.261380 5.271735 5.279900 4.280031 37 H 1.084508 2.133700 3.385937 3.872477 3.401232 38 H 2.147357 1.083906 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246928 9.035961 8.663374 7.405591 6.430570 42 H 11.899698 12.892588 12.728946 11.540084 10.427786 43 H 11.020185 12.176582 12.286726 11.258007 10.001990 44 H 6.998828 8.151634 8.473096 7.720546 6.495930 45 H 5.339607 6.428716 6.726433 6.025654 4.851448 46 H 6.463717 7.450370 7.320580 6.160119 4.928898 47 H 6.816345 7.972970 8.115163 7.141679 5.825860 48 H 7.845048 8.947089 8.939435 7.825669 6.543534 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720964 2.393794 1.384208 32 H 5.574491 5.511320 6.296746 7.067132 7.117547 33 H 3.037145 3.513542 3.888558 3.882812 3.446259 34 H 3.197240 3.608346 4.992932 5.876642 5.635546 35 H 2.756844 4.038623 4.997272 5.053581 4.097530 36 H 7.296583 8.318237 9.606646 10.029988 9.206144 37 H 8.305458 9.122019 10.490554 11.129259 10.477970 38 H 10.017955 10.604733 11.989070 12.811821 12.339382 39 H 8.140767 8.187745 9.476500 10.605299 10.576446 40 H 5.904439 6.147479 7.491412 8.494927 8.326462 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747700 3.986250 4.920859 4.979266 4.051852 45 H 3.461145 4.469736 5.690344 6.120152 5.428712 46 H 3.332327 3.678977 4.773063 5.479257 5.251505 47 H 4.011558 4.744172 5.669403 5.993674 5.430008 48 H 2.669589 3.206079 3.958825 4.274836 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419468 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992931 4.912377 0.000000 35 H 2.821880 7.126040 4.730027 3.499227 0.000000 36 H 7.842614 8.806654 8.543735 5.247732 5.211171 37 H 9.099083 8.376321 9.216744 5.630109 6.805318 38 H 10.992046 9.096546 10.832001 7.005977 8.928830 39 H 9.429564 7.383557 9.447023 5.001408 8.073488 40 H 7.129122 6.497523 7.548188 2.760968 5.623667 41 H 3.366817 5.165715 4.088576 3.167173 4.521380 42 H 3.386801 7.828427 4.644962 6.929805 6.061194 43 H 2.135332 7.911402 3.972720 6.557250 4.570012 44 H 2.816143 5.159379 2.707791 3.629720 2.568566 45 H 4.111728 4.597303 3.801687 2.534816 3.068137 46 H 4.260628 7.379379 6.166115 2.657932 3.061181 47 H 4.436047 8.580398 6.760005 3.902085 2.514659 48 H 3.080711 7.836364 5.637046 3.751633 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727216 2.458529 0.000000 39 H 6.290406 4.956415 4.301633 0.000000 40 H 4.745904 4.297047 4.956069 2.473172 0.000000 41 H 8.223254 8.795568 10.074065 7.347560 5.466927 42 H 11.093996 12.212360 13.883350 11.584444 9.516827 43 H 9.714081 11.119715 13.085305 11.536943 9.243443 44 H 5.988525 7.000886 8.948059 8.245552 6.077319 45 H 4.831395 5.443105 7.240881 6.601236 4.560242 46 H 5.819993 6.901543 8.477837 6.381142 4.040634 47 H 5.394396 7.007790 8.907625 7.552388 5.154186 48 H 6.715058 8.126551 9.937997 8.087075 5.700673 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468564 5.976003 4.531982 0.000000 45 H 4.538889 7.175205 6.084287 1.772638 0.000000 46 H 3.518180 6.439747 6.086296 4.761949 4.406861 47 H 4.912604 6.913851 6.011026 4.912797 4.850449 48 H 3.563287 5.176653 4.579750 4.426505 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513596423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089064183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000044 0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000118 0.000001124 0.000000986 2 9 0.000000248 0.000001534 0.000001167 3 9 -0.000000893 0.000000180 -0.000000254 4 8 -0.000000612 -0.000000104 -0.000000334 5 7 0.000000915 -0.000000319 0.000000586 6 7 0.000001030 -0.000001191 0.000000128 7 7 0.000001459 -0.000000667 -0.000000015 8 7 0.000000365 0.000000280 0.000000102 9 7 0.000000342 -0.000003068 -0.000001173 10 6 0.000001199 -0.000000968 -0.000000079 11 6 0.000001506 -0.000000159 0.000000086 12 6 0.000001026 0.000000482 0.000000735 13 6 0.000000100 0.000000035 0.000000455 14 6 -0.000000635 0.000001078 -0.000000193 15 6 -0.000001172 0.000000951 0.000000086 16 6 -0.000000021 0.000000600 0.000000152 17 6 0.000000184 0.000000484 0.000000344 18 6 -0.000000285 0.000000062 0.000000068 19 6 -0.000000836 -0.000001982 -0.000001963 20 6 -0.000000261 -0.000000483 -0.000000500 21 6 0.000000008 -0.000000459 -0.000000676 22 6 0.000000279 -0.000001467 -0.000000141 23 6 0.000000013 -0.000001815 -0.000000789 24 6 -0.000000146 -0.000001670 -0.000001219 25 6 -0.000000877 -0.000000796 -0.000000893 26 6 -0.000000312 0.000000843 0.000000061 27 6 -0.000000765 0.000000504 -0.000000080 28 6 -0.000000437 0.000000597 -0.000000283 29 6 -0.000000595 0.000000987 0.000000735 30 6 -0.000000143 0.000001466 0.000000599 31 6 0.000000159 0.000000930 0.000000570 32 1 0.000001433 -0.000001747 -0.000000173 33 1 0.000001216 0.000000153 0.000000848 34 1 -0.000000345 -0.000000237 -0.000000172 35 1 0.000000179 0.000001408 0.000000655 36 1 0.000000168 0.000000593 0.000000476 37 1 0.000000555 -0.000000510 -0.000000171 38 1 0.000000509 -0.000001473 -0.000000745 39 1 -0.000000835 -0.000001778 -0.000001311 40 1 -0.000000797 -0.000000779 -0.000000758 41 1 -0.000000586 -0.000000159 -0.000000326 42 1 -0.000000408 0.000001230 0.000000401 43 1 0.000000134 0.000001813 0.000001166 44 1 0.000001014 0.000000549 0.000000970 45 1 0.000000695 0.000000149 0.000000360 46 1 -0.000001186 0.000000628 -0.000000212 47 1 -0.000001233 0.000001640 0.000000277 48 1 -0.000001242 0.000001532 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000815 RMS 0.000000129 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.71D-10 DEPred=-1.95D-10 R= 8.79D-01 Trust test= 8.79D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00258 0.00302 0.00440 0.00772 Eigenvalues --- 0.00810 0.00887 0.01305 0.01496 0.01751 Eigenvalues --- 0.01816 0.01895 0.02004 0.02043 0.02090 Eigenvalues --- 0.02125 0.02154 0.02175 0.02197 0.02209 Eigenvalues --- 0.02210 0.02219 0.02235 0.02247 0.02263 Eigenvalues --- 0.02277 0.02285 0.02296 0.02366 0.02453 Eigenvalues --- 0.02504 0.02834 0.03478 0.03989 0.04691 Eigenvalues --- 0.05070 0.05324 0.05519 0.05578 0.05640 Eigenvalues --- 0.06057 0.06397 0.06761 0.06791 0.07013 Eigenvalues --- 0.07240 0.08297 0.08911 0.09598 0.12547 Eigenvalues --- 0.14713 0.15096 0.15443 0.15660 0.15879 Eigenvalues --- 0.15964 0.15991 0.16000 0.16001 0.16007 Eigenvalues --- 0.16021 0.16027 0.16065 0.17561 0.17805 Eigenvalues --- 0.18528 0.19181 0.21285 0.21998 0.22118 Eigenvalues --- 0.22603 0.23019 0.23440 0.23640 0.23934 Eigenvalues --- 0.24513 0.24698 0.24875 0.24945 0.24980 Eigenvalues --- 0.25275 0.25826 0.26740 0.26790 0.27118 Eigenvalues --- 0.28438 0.29650 0.30395 0.30504 0.31536 Eigenvalues --- 0.32906 0.33547 0.34525 0.34590 0.34619 Eigenvalues --- 0.34734 0.34774 0.35119 0.35193 0.35455 Eigenvalues --- 0.35505 0.35538 0.35566 0.35593 0.35656 Eigenvalues --- 0.35814 0.35960 0.36125 0.36585 0.37005 Eigenvalues --- 0.39380 0.39533 0.40650 0.42625 0.43192 Eigenvalues --- 0.43423 0.44871 0.45832 0.46637 0.47005 Eigenvalues --- 0.47140 0.47354 0.47711 0.47935 0.48190 Eigenvalues --- 0.48436 0.48997 0.52034 0.52384 0.52620 Eigenvalues --- 0.53205 0.54028 0.54754 0.56743 0.60008 Eigenvalues --- 0.66500 0.68062 1.29053 Eigenvalue 1 is 3.27D-05 Eigenvector: D49 D53 D51 D18 D19 1 0.29881 0.28928 0.28282 -0.22652 -0.21191 D48 D52 D50 D17 D66 1 0.20985 0.20031 0.19385 -0.18638 0.14430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-8.23240665D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11027 0.03607 0.05488 0.78763 0.01114 Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64480 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 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0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.999260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991744 7.926018 6.672905 2 9 0 -2.016778 10.808293 2.836375 3 9 0 2.401882 9.484328 -0.008794 4 8 0 1.073554 8.395187 4.459987 5 7 0 1.118798 11.162745 5.088438 6 7 0 2.141148 10.899718 5.933375 7 7 0 2.716594 12.529674 4.474685 8 7 0 -0.509352 7.358236 6.484868 9 7 0 3.786634 4.284727 11.984522 10 6 0 3.070457 11.743931 5.526122 11 6 0 1.482681 12.129643 4.227289 12 6 0 -0.105871 10.394606 5.141458 13 6 0 -0.065414 9.168569 4.188094 14 6 0 -1.363898 8.315543 4.368360 15 6 0 -1.368278 7.099379 3.431011 16 6 0 -1.496635 7.856840 5.797029 17 6 0 -2.208027 7.237009 8.038255 18 6 0 -0.889377 7.009110 7.764281 19 6 0 2.996882 4.747958 11.272861 20 6 0 0.111150 6.432802 8.681749 21 6 0 -0.107143 6.404063 10.064330 22 6 0 0.833372 5.849602 10.917483 23 6 0 2.017857 5.320557 10.392502 24 6 0 2.251778 5.352482 9.013676 25 6 0 1.302016 5.905741 8.169083 26 6 0 0.056828 9.654387 2.746428 27 6 0 1.182344 9.332477 1.990243 28 6 0 1.304675 9.809522 0.695295 29 6 0 0.340826 10.608748 0.103108 30 6 0 -0.787676 10.936391 0.846291 31 6 0 -0.908144 10.458225 2.139687 32 1 0 4.035982 11.799302 6.008398 33 1 0 0.825677 12.505601 3.456228 34 1 0 0.919313 7.960253 5.317107 35 1 0 -2.220488 8.950630 4.131617 36 1 0 -2.756218 7.023512 8.943638 37 1 0 -1.010029 6.833155 10.484845 38 1 0 0.659235 5.832685 11.987175 39 1 0 3.170977 4.943558 8.610088 40 1 0 1.477332 5.927323 7.100005 41 1 0 1.958753 8.715674 2.422295 42 1 0 0.471843 10.964755 -0.911456 43 1 0 -1.573639 11.558300 0.434813 44 1 0 -0.944849 11.045782 4.893645 45 1 0 -0.215948 10.058811 6.173028 46 1 0 -0.485676 6.482540 3.612200 47 1 0 -2.261877 6.493561 3.598148 48 1 0 -1.360891 7.421055 2.387190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896634 0.000000 3 F 8.727235 5.419634 0.000000 4 O 4.652286 4.243742 4.787556 0.000000 5 N 5.466580 3.876760 5.517714 2.838375 0.000000 6 N 5.977991 5.185376 6.113975 3.095692 1.352146 7 N 7.655778 5.296416 5.429067 4.449020 2.190466 8 N 2.553430 5.242779 7.427194 2.771462 4.367514 9 N 9.349795 12.646149 13.145076 8.993071 10.098537 10 C 7.255471 5.830105 6.015654 4.042073 2.082863 11 C 6.608478 3.990843 5.078093 3.764000 1.344947 12 C 4.094816 3.022600 5.800218 2.419322 1.446604 13 C 4.035050 2.885075 4.878640 1.403315 2.487914 14 C 2.848251 2.997838 5.891235 2.440474 3.845628 15 C 3.718716 3.811848 5.633325 2.949652 5.044160 16 C 1.734156 4.212730 7.180163 2.946755 4.274529 17 C 1.718466 6.312701 9.542364 4.991408 5.931323 18 C 2.540033 6.323692 8.796578 4.085666 5.333440 19 C 8.192881 11.534242 12.250019 7.963462 9.106249 20 C 3.986614 7.605353 9.491302 4.753993 6.024914 21 C 4.705213 8.676824 10.828253 6.063603 6.993388 22 C 6.079429 9.900317 11.621316 6.945282 7.892320 23 C 6.761651 10.172934 11.210327 6.748318 7.941823 24 C 6.292600 9.281459 9.924699 5.601995 7.102836 25 C 4.975584 7.967884 8.994091 4.472911 6.095902 26 C 5.262914 2.374748 3.622079 2.357032 2.981264 27 C 6.428721 3.623307 2.346590 2.643857 3.598990 28 C 7.598594 4.076005 1.343635 4.028233 4.600595 29 C 7.839981 3.615089 2.350488 4.941572 5.075990 30 C 6.918793 2.342549 3.607345 4.793818 4.656360 31 C 5.594955 1.355357 4.064569 3.683346 3.646913 32 H 8.051883 6.905051 6.651015 4.770907 3.124338 33 H 6.774385 3.368179 4.859927 4.238452 2.133845 34 H 4.139532 4.783931 5.734635 0.973454 3.216836 35 H 2.846544 2.273776 6.228495 3.356643 4.118227 36 H 2.454835 7.222880 10.621095 6.054070 6.856498 37 H 4.433106 8.678385 11.348407 6.563549 7.238678 38 H 6.778876 10.754295 12.659960 7.962201 8.730023 39 H 7.115256 9.728498 9.772166 5.791051 7.435841 40 H 4.914248 7.362826 8.002631 3.636356 5.620016 41 H 6.572569 4.511692 2.587931 2.244656 3.715104 42 H 8.874282 4.501550 2.594516 5.984741 6.037920 43 H 7.356513 2.554679 4.505876 5.763240 5.390910 44 H 4.133820 2.331908 6.137806 3.359711 2.076118 45 H 3.536060 3.864966 6.737803 2.713847 2.043662 46 H 4.210929 4.653850 5.519087 2.609245 5.163132 47 H 3.469693 4.388312 6.611004 3.934977 5.954092 48 H 4.613244 3.479272 4.914906 3.342446 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457734 6.418048 0.000000 9 N 9.114939 11.203651 7.625493 0.000000 10 C 1.319911 1.359460 5.741825 9.892602 0.000000 11 C 2.203866 1.320519 5.641914 11.270562 2.087289 12 C 2.435439 3.601307 3.344711 9.965427 3.472420 13 C 3.303302 4.372497 2.957966 9.973689 4.272762 14 C 4.627373 5.866909 2.475135 10.038993 5.723440 15 C 5.746344 6.874848 3.182892 10.375834 6.757493 16 C 4.744593 6.429251 1.302481 8.885831 6.003432 17 C 6.063108 8.059977 2.305039 7.760474 7.381433 18 C 5.260525 7.368927 1.379567 6.862782 6.565681 19 C 8.190637 10.336772 6.483217 1.159635 9.053953 20 C 5.623859 7.852361 2.463277 5.388109 6.850078 21 C 6.506191 8.760179 3.726226 4.831172 7.694587 22 C 7.214935 9.469928 4.871032 3.508441 8.295447 23 C 7.143253 9.353083 5.080209 2.595389 8.127076 24 C 6.346048 8.504738 4.247558 3.510244 7.326929 25 C 5.535552 7.715315 2.868340 4.833072 6.648089 26 C 4.006479 4.281180 4.423664 11.317556 4.601614 27 C 4.350154 4.329948 5.192410 11.495552 4.677876 28 C 5.415321 4.865854 6.543597 12.811328 5.495163 29 C 6.108833 5.333378 7.212177 13.893698 6.176456 30 C 5.870075 5.289962 6.683877 13.756058 6.118670 31 C 4.887245 4.783496 5.352529 12.532908 5.380543 32 H 2.098874 2.150931 6.372609 9.604429 1.080691 33 H 3.231962 2.147883 6.119668 12.209907 3.147005 34 H 3.242394 4.981917 1.940921 8.135444 4.357445 35 H 5.105796 6.107539 3.316851 10.932716 6.143393 36 H 6.933314 8.957736 3.347535 7.717307 8.240869 37 H 6.868969 9.080753 4.065243 5.634846 8.084246 38 H 8.032396 10.272288 5.828231 3.489528 9.083063 39 H 6.610687 8.652004 4.887949 3.492835 7.467665 40 H 5.150378 7.212428 2.524443 5.647079 6.232823 41 H 4.138962 4.396956 4.943550 10.696291 4.476602 42 H 7.045745 6.041390 8.287058 14.896874 6.985865 43 H 6.668400 5.972456 7.441533 14.664009 6.893730 44 H 3.259716 3.972862 4.039758 10.880226 4.124333 45 H 2.514053 4.193964 2.734307 9.117794 3.749477 46 H 5.639107 6.896829 3.003269 9.652916 6.632603 47 H 6.652379 7.873256 3.485995 10.573301 7.727694 48 H 6.077895 6.861597 4.185694 11.333241 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341570 1.553611 0.000000 14 C 4.761331 2.550062 1.564037 0.000000 15 C 5.836573 3.921456 2.559722 1.535479 0.000000 16 C 5.440336 2.967196 2.521448 1.506360 2.487621 17 C 7.216832 4.772935 4.810972 3.917131 4.685169 18 C 6.660092 4.353695 4.258086 3.669362 4.360587 19 C 10.316112 8.894144 8.894571 8.911577 9.277845 20 C 7.360524 5.317579 5.263889 4.932119 5.495751 21 C 8.329517 6.337121 6.494181 6.138180 6.787845 22 C 9.198870 7.409568 7.556986 7.334839 7.902940 23 C 9.201083 7.604581 7.592226 7.529708 7.943077 24 C 8.332522 6.780530 6.574051 6.590281 6.879142 25 C 7.369351 5.594512 5.325804 5.230654 5.568174 26 C 3.217592 2.512083 1.526225 2.538037 3.004604 27 C 3.594261 3.566198 2.532649 3.629455 3.683505 28 C 4.229614 4.701099 3.806259 4.779609 4.687611 29 C 4.541566 5.062644 4.350432 5.133932 5.129488 30 C 4.243762 4.382562 3.848961 4.427849 4.662675 31 C 3.587166 3.107783 2.563079 3.125025 3.627821 32 H 3.130626 4.458665 5.201510 6.632119 7.611716 33 H 1.080525 2.857286 3.530645 4.814853 5.834493 34 H 4.346136 2.647249 1.924678 2.497880 3.087318 35 H 4.881469 2.752536 2.166802 1.092305 2.155050 36 H 8.141547 5.731072 5.869999 4.953893 5.685172 37 H 8.568746 6.484846 6.782001 6.303498 7.067941 38 H 10.027242 8.261982 8.513455 8.264623 8.883876 39 H 8.584817 7.244518 6.919464 7.065949 7.216317 40 H 6.835298 5.128260 4.622226 4.608478 4.788812 41 H 3.890994 3.804646 2.724044 3.871342 3.833935 42 H 5.365208 6.107093 5.433262 6.185849 6.097884 43 H 4.904120 5.065672 4.698156 5.102182 5.375998 44 H 2.740746 1.090562 2.189780 2.811713 4.229974 45 H 3.310527 1.090418 2.180631 2.759275 4.195802 46 H 6.011867 4.217481 2.779034 2.168630 1.091928 47 H 6.795804 4.716813 3.511147 2.172374 1.092461 48 H 5.800230 4.243003 2.824061 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735733 6.614312 5.703153 0.000000 20 C 3.596451 2.537600 1.474765 4.228476 0.000000 21 C 4.717107 3.035209 2.503636 3.719974 1.400003 22 C 5.973021 4.411911 3.775580 2.453709 2.420792 23 C 6.316863 5.203207 4.267408 1.435754 2.792723 24 C 5.537980 4.938901 3.764606 2.454495 2.420652 25 C 4.155222 3.756301 2.486663 3.721085 1.399565 26 C 3.866599 6.243133 5.750795 10.267279 6.753487 27 C 4.883242 7.243207 6.559693 10.510821 7.371012 28 C 6.139055 8.536742 7.913705 11.847696 8.752724 29 C 6.585590 8.990653 8.553617 12.890573 9.543813 30 C 5.873335 8.211405 7.955656 12.701690 9.082103 31 C 4.526552 6.845366 6.597939 11.457366 7.748649 32 H 6.796876 7.995153 7.091418 8.860911 7.165921 33 H 5.699426 7.612910 7.191115 11.224745 8.043351 34 H 2.465324 4.208085 3.188211 7.078569 3.782466 35 H 2.119891 4.265967 4.328696 9.791873 5.699096 36 H 3.490291 1.079728 2.208208 6.610717 2.939272 37 H 4.822897 2.753925 2.728917 4.585231 2.160667 38 H 6.860239 5.078119 4.649194 2.674223 3.403877 39 H 6.179572 5.875423 4.633397 2.675617 3.403752 40 H 3.776937 4.022121 2.685672 4.594852 2.150320 41 H 4.905725 7.147553 6.289756 9.754640 6.914182 42 H 7.651000 10.058584 9.631638 13.909779 10.615944 43 H 6.516141 8.768599 8.653580 13.591677 9.855008 44 H 3.360048 5.098131 4.953619 9.792559 6.061719 45 H 2.574919 3.925559 3.505177 8.033413 4.421381 46 H 2.772042 4.808916 4.204762 8.592014 5.104801 47 H 2.698000 4.502240 4.416584 9.465881 5.610521 48 H 3.440252 5.717171 5.413421 10.251379 6.539497 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399463 0.000000 24 C 2.788226 2.425589 1.398892 0.000000 25 C 2.413714 2.788634 2.408000 1.386174 0.000000 26 C 8.008944 9.046853 9.005008 7.912180 6.708802 27 C 8.685002 9.588942 9.348345 8.143258 7.066463 28 C 10.068227 10.972521 10.709587 9.484602 8.431905 29 C 10.821552 11.825514 11.689698 10.520375 9.386273 30 C 10.294531 11.398777 11.425356 10.350096 9.126748 31 C 8.937438 10.065882 10.152146 9.127181 7.871692 32 H 7.919890 8.351930 8.078820 7.333250 6.846691 33 H 9.042451 9.998635 10.057736 9.169847 8.123795 34 H 5.100143 5.985519 5.825327 4.715989 3.535710 35 H 6.793255 8.061663 8.386876 7.535405 6.162834 36 H 2.942323 4.261371 5.271722 5.279892 4.280024 37 H 1.084507 2.133701 3.385938 3.872482 3.401236 38 H 2.147357 1.083906 2.156643 3.407122 3.872510 39 H 3.872204 3.407254 2.156111 1.083988 2.147859 40 H 3.394858 3.872190 3.391293 2.142975 1.083572 41 H 8.246950 9.035988 8.663401 7.405621 6.430599 42 H 11.899706 12.892605 12.728967 11.540104 10.427799 43 H 11.020180 12.176588 12.286735 11.258014 10.001987 44 H 6.998806 8.151624 8.473090 7.720540 6.495915 45 H 5.339593 6.428714 6.726433 6.025652 4.851437 46 H 6.463700 7.450345 7.320545 6.160083 4.928866 47 H 6.816333 7.972949 8.115128 7.141644 5.825831 48 H 7.845038 8.947075 8.939410 7.825643 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405896 1.385434 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442794 2.786062 2.381295 1.390391 0.000000 31 C 1.394798 2.379029 2.720965 2.393792 1.384207 32 H 5.574475 5.511265 6.296692 7.067110 7.117558 33 H 3.037164 3.513551 3.888578 3.882853 3.446316 34 H 3.197243 3.608353 4.992940 5.876645 5.635548 35 H 2.756844 4.038633 4.997277 5.053570 4.097507 36 H 7.296584 8.318250 9.606657 10.029983 9.206129 37 H 8.305458 9.122027 10.490563 11.129258 10.477963 38 H 10.017969 10.604755 11.989094 12.811839 12.339395 39 H 8.140783 8.187773 9.476531 10.605322 10.576461 40 H 5.904445 6.147500 7.491434 8.494937 8.326461 41 H 2.145592 1.081631 2.146357 3.402947 3.867589 42 H 3.907610 3.404261 2.147049 1.083164 2.162606 43 H 3.409819 3.868991 3.377983 2.162603 1.083431 44 H 2.747704 3.986240 4.920858 4.979278 4.051882 45 H 3.461148 4.469728 5.690342 6.120160 5.428733 46 H 3.332340 3.679019 4.773102 5.479273 5.251500 47 H 4.011563 4.744203 5.669431 5.993675 5.429984 48 H 2.669598 3.206111 3.958854 4.274841 3.880791 31 32 33 34 35 31 C 0.000000 32 H 6.419485 0.000000 33 H 2.988505 4.161549 0.000000 34 H 4.435703 4.992975 4.912415 0.000000 35 H 2.821857 7.126055 4.730020 3.499226 0.000000 36 H 7.842600 8.806689 8.543707 5.247736 5.211174 37 H 9.099076 8.376360 9.216720 5.630118 6.805324 38 H 10.992057 9.096631 10.832016 7.005997 8.928840 39 H 9.429574 7.383647 9.447073 5.001416 8.073489 40 H 7.129118 6.497571 7.548212 2.760963 5.623663 41 H 3.366816 5.165634 4.088572 3.167181 4.521399 42 H 3.386799 7.828405 4.645004 6.929809 6.061182 43 H 2.135332 7.911433 3.972788 6.557251 4.569980 44 H 2.816177 5.159374 2.707767 3.629725 2.568580 45 H 4.111752 4.597316 3.801679 2.534829 3.068160 46 H 4.260616 7.379371 6.166137 2.657882 3.061182 47 H 4.436019 8.580397 6.760012 3.902048 2.514655 48 H 3.080689 7.836353 5.637068 3.751597 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336821 0.000000 38 H 4.727209 2.458531 0.000000 39 H 6.290398 4.956420 4.301640 0.000000 40 H 4.745898 4.297050 4.956073 2.473172 0.000000 41 H 8.223277 8.795582 10.074091 7.347594 5.466959 42 H 11.093991 12.212360 13.883369 11.584469 9.516839 43 H 9.714056 11.119703 13.085315 11.536954 9.243436 44 H 5.988501 7.000856 8.948051 8.245550 6.077302 45 H 4.831386 5.443086 7.240883 6.601237 4.560227 46 H 5.819986 6.901531 8.477814 6.381102 4.040600 47 H 5.394393 7.007785 8.907605 7.552348 5.154155 48 H 6.715056 8.126546 9.937984 8.087044 5.700646 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950596 2.519669 0.000000 44 H 4.468544 5.976017 4.532024 0.000000 45 H 4.538870 7.175214 6.084316 1.772633 0.000000 46 H 3.518238 6.439764 6.086279 4.761945 4.406847 47 H 4.912651 6.913851 6.010985 4.912798 4.850447 48 H 3.563329 5.176658 4.579720 4.426517 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774109 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322657 0.0729773 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503742170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5079210090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000004 0.000011 -0.000018 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000426 0.000001776 0.000001075 2 9 0.000001191 0.000002422 0.000001376 3 9 -0.000000105 0.000000027 -0.000001003 4 8 0.000000472 0.000000087 -0.000001137 5 7 -0.000001523 0.000000280 0.000000322 6 7 0.000001162 0.000001595 0.000000777 7 7 0.000001976 0.000001338 0.000002638 8 7 -0.000003143 0.000000235 -0.000000550 9 7 -0.000001271 -0.000002551 -0.000002294 10 6 0.000002716 -0.000003604 -0.000001914 11 6 0.000000756 -0.000003677 0.000000767 12 6 0.000002527 -0.000002064 -0.000001572 13 6 -0.000001898 0.000002235 -0.000000095 14 6 0.000001110 0.000000574 0.000000716 15 6 -0.000000698 0.000001248 0.000000940 16 6 0.000001341 -0.000001320 -0.000000117 17 6 -0.000000147 -0.000000090 -0.000000521 18 6 0.000001031 -0.000000064 0.000001168 19 6 0.000001878 -0.000002647 -0.000000141 20 6 0.000000271 -0.000000526 0.000000100 21 6 0.000000722 -0.000001397 -0.000002697 22 6 0.000001975 -0.000001677 -0.000001941 23 6 -0.000001259 -0.000001578 -0.000000465 24 6 -0.000001605 -0.000001385 -0.000000232 25 6 -0.000001666 0.000000077 0.000000093 26 6 -0.000000915 -0.000000573 0.000000353 27 6 0.000000350 0.000000520 -0.000000509 28 6 -0.000002958 0.000000995 0.000001626 29 6 0.000000789 0.000000871 -0.000000067 30 6 0.000000604 0.000001092 0.000000218 31 6 -0.000000741 0.000001062 0.000002190 32 1 0.000001652 -0.000001418 -0.000000315 33 1 0.000001052 0.000000601 0.000000210 34 1 -0.000000446 0.000000379 0.000000517 35 1 0.000000179 0.000001837 0.000000572 36 1 0.000000235 0.000000659 0.000000537 37 1 0.000000162 -0.000000220 0.000000022 38 1 0.000000784 -0.000001533 -0.000000770 39 1 -0.000000972 -0.000001802 -0.000000988 40 1 -0.000000988 -0.000000816 -0.000000927 41 1 -0.000000768 0.000000119 -0.000000311 42 1 -0.000000475 0.000001212 0.000000670 43 1 -0.000000085 0.000001918 0.000001155 44 1 -0.000000432 0.000001821 0.000000056 45 1 0.000001764 0.000000479 0.000000404 46 1 -0.000001921 0.000001154 -0.000000448 47 1 -0.000002012 0.000000842 0.000000253 48 1 -0.000001097 0.000001487 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 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 0.000002162 RMS 0.000000599 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 3.79D-10 DEPred=-3.00D-11 R=-1.26D+01 Trust test=-1.26D+01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00262 0.00368 0.00394 0.00510 Eigenvalues --- 0.00832 0.01055 0.01365 0.01420 0.01615 Eigenvalues --- 0.01765 0.01836 0.01929 0.02058 0.02105 Eigenvalues --- 0.02153 0.02169 0.02178 0.02196 0.02209 Eigenvalues --- 0.02210 0.02223 0.02234 0.02250 0.02258 Eigenvalues --- 0.02276 0.02285 0.02288 0.02447 0.02492 Eigenvalues --- 0.02614 0.02831 0.03030 0.03865 0.04602 Eigenvalues --- 0.05026 0.05257 0.05395 0.05559 0.05595 Eigenvalues --- 0.05861 0.06302 0.06449 0.06829 0.07175 Eigenvalues --- 0.07639 0.08253 0.08966 0.09510 0.12317 Eigenvalues --- 0.14712 0.15357 0.15447 0.15593 0.15727 Eigenvalues --- 0.15976 0.15996 0.16000 0.16003 0.16007 Eigenvalues --- 0.16015 0.16049 0.16066 0.17163 0.18124 Eigenvalues --- 0.18259 0.18978 0.21335 0.22010 0.22161 Eigenvalues --- 0.22550 0.23087 0.23380 0.23749 0.24141 Eigenvalues --- 0.24495 0.24698 0.24819 0.24943 0.24978 Eigenvalues --- 0.25147 0.25824 0.26032 0.26833 0.27440 Eigenvalues --- 0.28325 0.29467 0.30347 0.30547 0.31078 Eigenvalues --- 0.32293 0.33232 0.34272 0.34555 0.34602 Eigenvalues --- 0.34648 0.34791 0.34880 0.35354 0.35502 Eigenvalues --- 0.35533 0.35563 0.35594 0.35623 0.35699 Eigenvalues --- 0.35843 0.35968 0.36111 0.36827 0.37039 Eigenvalues --- 0.39231 0.39600 0.41078 0.42559 0.43222 Eigenvalues --- 0.43665 0.44788 0.45845 0.46671 0.47028 Eigenvalues --- 0.47337 0.47409 0.47727 0.47865 0.48096 Eigenvalues --- 0.48511 0.48761 0.50636 0.51523 0.52620 Eigenvalues --- 0.53157 0.53649 0.54123 0.56642 0.59940 Eigenvalues --- 0.65420 0.67811 1.29590 Eigenvalue 1 is 5.68D-05 Eigenvector: D6 D7 D5 D76 D75 1 -0.38886 -0.38058 -0.37381 -0.29350 -0.24412 D74 D63 D15 D73 D16 1 -0.19571 0.16585 0.15238 -0.14633 0.13155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.94707771D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01649 0.39128 0.08352 0.03727 0.47143 Iteration 1 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.804731D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925980 6.672890 2 9 0 -2.016731 10.808380 2.836413 3 9 0 2.401843 9.484257 -0.008818 4 8 0 1.073548 8.395183 4.459983 5 7 0 1.118794 11.162731 5.088451 6 7 0 2.141128 10.899708 5.933411 7 7 0 2.716617 12.529635 4.474709 8 7 0 -0.509364 7.358206 6.484854 9 7 0 3.786680 4.284840 11.984548 10 6 0 3.070457 11.743896 5.526155 11 6 0 1.482705 12.129607 4.227292 12 6 0 -0.105876 10.394595 5.141456 13 6 0 -0.065422 9.168564 4.188091 14 6 0 -1.363907 8.315541 4.368355 15 6 0 -1.368312 7.099393 3.430987 16 6 0 -1.496643 7.856812 5.797015 17 6 0 -2.208041 7.236957 8.038233 18 6 0 -0.889387 7.009072 7.764265 19 6 0 2.996921 4.748045 11.272877 20 6 0 0.111146 6.432784 8.681737 21 6 0 -0.107151 6.404043 10.064315 22 6 0 0.833379 5.849619 10.917477 23 6 0 2.017880 5.320603 10.392509 24 6 0 2.251800 5.352523 9.013683 25 6 0 1.302028 5.905753 8.169082 26 6 0 0.056820 9.654381 2.746427 27 6 0 1.182318 9.332435 1.990229 28 6 0 1.304654 9.809487 0.695286 29 6 0 0.340835 10.608760 0.103115 30 6 0 -0.787647 10.936441 0.846313 31 6 0 -0.908124 10.458266 2.139706 32 1 0 4.035974 11.799265 6.008448 33 1 0 0.825721 12.505567 3.456214 34 1 0 0.919310 7.960262 5.317111 35 1 0 -2.220490 8.950645 4.131627 36 1 0 -2.756233 7.023454 8.943614 37 1 0 -1.010050 6.833112 10.484826 38 1 0 0.659240 5.832707 11.987168 39 1 0 3.171011 4.943621 8.610102 40 1 0 1.477347 5.927331 7.100004 41 1 0 1.958709 8.715601 2.422269 42 1 0 0.471859 10.964774 -0.911444 43 1 0 -1.573587 11.558389 0.434852 44 1 0 -0.944854 11.045777 4.893646 45 1 0 -0.215951 10.058797 6.173024 46 1 0 -0.485714 6.482543 3.612154 47 1 0 -2.261915 6.493579 3.598125 48 1 0 -1.360935 7.421085 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652289 4.243739 4.787550 0.000000 5 N 5.466591 3.876695 5.517757 2.838369 0.000000 6 N 5.977990 5.185318 6.114046 3.095700 1.352148 7 N 7.655792 5.296350 5.429128 4.448999 2.190467 8 N 2.553428 5.242802 7.427179 2.771467 4.367522 9 N 9.349801 12.646127 13.145058 8.993057 10.098473 10 C 7.255474 5.830042 6.015724 4.042060 2.082865 11 C 6.608497 3.990770 5.078122 3.763972 1.344945 12 C 4.094832 3.022550 5.800232 2.419317 1.446603 13 C 4.035055 2.885071 4.878638 1.403317 2.487914 14 C 2.848250 2.997878 5.891215 2.440476 3.845626 15 C 3.718703 3.811896 5.633285 2.949675 5.044165 16 C 1.734157 4.212767 7.180144 2.946758 4.274538 17 C 1.718465 6.312733 9.542349 4.991411 5.931336 18 C 2.540034 6.323715 8.796565 4.085670 5.333447 19 C 8.192887 11.534223 12.249999 7.963448 9.106190 20 C 3.986614 7.605361 9.491287 4.753991 6.024903 21 C 4.705209 8.676823 10.828240 6.063598 6.993374 22 C 6.079428 9.900305 11.621299 6.945272 7.892285 23 C 6.761656 10.172923 11.210310 6.748308 7.941778 24 C 6.292603 9.281454 9.924679 5.601985 7.102792 25 C 4.975588 7.967890 8.994072 4.472905 6.095874 26 C 5.262916 2.374748 3.622078 2.357030 2.981272 27 C 6.428710 3.623307 2.346590 2.643852 3.599027 28 C 7.598584 4.076004 1.343638 4.028227 4.600621 29 C 7.839987 3.615090 2.350487 4.941568 5.075990 30 C 6.918812 2.342551 3.607344 4.793814 4.656335 31 C 5.594975 1.355356 4.064570 3.683343 3.646884 32 H 8.051881 6.904991 6.651100 4.770900 3.124341 33 H 6.774418 3.368105 4.859931 4.238423 2.133846 34 H 4.139534 4.783929 5.734631 0.973455 3.216813 35 H 2.846543 2.273824 6.228482 3.356641 4.118210 36 H 2.454834 7.222910 10.621080 6.054073 6.856510 37 H 4.433099 8.678386 11.348399 6.563549 7.238677 38 H 6.778872 10.754276 12.659944 7.962188 8.729985 39 H 7.115261 9.728492 9.772143 5.791038 7.435788 40 H 4.914254 7.362841 8.002610 3.636352 5.619992 41 H 6.572547 4.511692 2.587931 2.244651 3.715161 42 H 8.874290 4.501552 2.594514 5.984736 6.037918 43 H 7.356543 2.554679 4.505875 5.763236 5.390867 44 H 4.133842 2.331842 6.137824 3.359711 2.076119 45 H 3.536080 3.864927 6.737813 2.713840 2.043652 46 H 4.210922 4.653886 5.519032 2.609273 5.163144 47 H 3.469671 4.388374 6.610963 3.934998 5.954095 48 H 4.613229 3.479317 4.914869 3.342472 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418046 0.000000 9 N 9.114855 11.203543 7.625497 0.000000 10 C 1.319911 1.359459 5.741820 9.892489 0.000000 11 C 2.203863 1.320521 5.641914 11.270479 2.087289 12 C 2.435438 3.601308 3.344724 9.965391 3.472420 13 C 3.303311 4.372493 2.957972 9.973675 4.272761 14 C 4.627374 5.866906 2.475137 10.038998 5.723435 15 C 5.746362 6.874848 3.182904 10.375888 6.757500 16 C 4.744596 6.429256 1.302479 8.885834 6.003432 17 C 6.063109 8.059989 2.305037 7.760481 7.381435 18 C 5.260522 7.368926 1.379567 6.862786 6.565673 19 C 8.190558 10.336674 6.483221 1.159634 9.053848 20 C 5.623836 7.852335 2.463277 5.388114 6.850046 21 C 6.506161 8.760151 3.726224 4.831173 7.694552 22 C 7.214882 9.469871 4.871031 3.508441 8.295382 23 C 7.143189 9.353007 5.080212 2.595389 8.126992 24 C 6.345989 8.504662 4.247560 3.510248 7.326847 25 C 5.535513 7.715263 2.868342 4.833077 6.648031 26 C 4.006500 4.281188 4.423665 11.317539 4.601627 27 C 4.350211 4.329989 5.192399 11.495535 4.677925 28 C 5.415369 4.865890 6.543587 12.811308 5.495206 29 C 6.108850 5.333379 7.212179 13.893677 6.176466 30 C 5.870062 5.289933 6.683887 13.756036 6.118649 31 C 4.887228 4.783467 5.352540 12.532888 5.380519 32 H 2.098875 2.150930 6.372602 9.604296 1.080692 33 H 3.231962 2.147882 6.119676 12.209836 3.147005 34 H 3.242376 4.981880 1.940928 8.135431 4.357410 35 H 5.105779 6.107528 3.316850 10.932712 6.143377 36 H 6.933311 8.957747 3.347534 7.717317 8.240869 37 H 6.868952 9.080745 4.065242 5.634845 8.084229 38 H 8.032339 10.272229 5.828228 3.489524 9.082996 39 H 6.610621 8.651911 4.887951 3.492839 7.467568 40 H 5.150347 7.212377 2.524447 5.647084 6.232770 41 H 4.139047 4.397020 4.943531 10.696275 4.476679 42 H 7.045759 6.041388 8.287059 14.896851 6.985873 43 H 6.668367 5.972405 7.441548 14.663985 6.893688 44 H 3.259713 3.972872 4.039774 10.880191 4.124337 45 H 2.514033 4.193957 2.734323 9.117754 3.749463 46 H 5.639138 6.896829 3.003290 9.652990 6.632615 47 H 6.652392 7.873256 3.486003 10.573368 7.727698 48 H 6.077916 6.861598 4.185705 11.333296 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836562 3.921454 2.559726 1.535478 0.000000 16 C 5.440343 2.967210 2.521453 1.506360 2.487618 17 C 7.216849 4.772955 4.810979 3.917131 4.685166 18 C 6.660097 4.353710 4.258092 3.669365 4.360599 19 C 10.316036 8.894111 8.894557 8.911581 9.277895 20 C 7.360506 5.317578 5.263889 4.932121 5.495774 21 C 8.329500 6.337117 6.494177 6.138177 6.787862 22 C 9.198829 7.409550 7.556976 7.334837 7.902968 23 C 9.201024 7.604557 7.592217 7.529712 7.943121 24 C 8.332461 6.780506 6.574042 6.590287 6.879189 25 C 7.369309 5.594499 5.325800 5.230661 5.568216 26 C 3.217586 2.512081 1.526222 2.538032 3.004594 27 C 3.594281 3.566210 2.532647 3.629437 3.683472 28 C 4.229625 4.701103 3.806255 4.779595 4.687581 29 C 4.541550 5.062637 4.350429 5.133933 5.129480 30 C 4.243720 4.382540 3.848957 4.427863 4.662687 31 C 3.587124 3.107757 2.563075 3.125041 3.627838 32 H 3.130627 4.458665 5.201513 6.632115 7.611728 33 H 1.080525 2.857291 3.530633 4.814851 5.834478 34 H 4.346097 2.647233 1.924677 2.497888 3.087357 35 H 4.881455 2.752515 2.166793 1.092306 2.155049 36 H 8.141566 5.731090 5.870005 4.953893 5.685169 37 H 8.568747 6.484852 6.782001 6.303493 7.067949 38 H 10.027199 8.261961 8.513442 8.264617 8.883901 39 H 8.584742 7.244489 6.919453 7.065957 7.216373 40 H 6.835257 5.128251 4.622225 4.608489 4.788861 41 H 3.891031 3.804669 2.724043 3.871314 3.833890 42 H 5.365189 6.107084 5.433258 6.185851 6.097878 43 H 4.904061 5.065641 4.698152 5.102204 5.376022 44 H 2.740759 1.090564 2.189780 2.811712 4.229969 45 H 3.310523 1.090418 2.180627 2.759271 4.195805 46 H 6.011856 4.217487 2.779039 2.168628 1.091927 47 H 6.795797 4.716811 3.511152 2.172376 1.092462 48 H 5.800217 4.242996 2.824065 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537981 4.938904 3.764605 2.454498 2.420651 25 C 4.155225 3.756303 2.486662 3.721089 1.399564 26 C 3.866599 6.243136 5.750797 10.267262 6.753483 27 C 4.883228 7.243198 6.559685 10.510802 7.371001 28 C 6.139043 8.536733 7.913697 11.847675 8.752713 29 C 6.585593 8.990657 8.553620 12.890553 9.543809 30 C 5.873350 8.211420 7.955667 12.701671 9.082104 31 C 4.526569 6.845381 6.597951 11.457348 7.748650 32 H 6.796873 7.995149 7.091405 8.860787 7.165882 33 H 5.699443 7.612941 7.191131 11.224682 8.043345 34 H 2.465328 4.208088 3.188214 7.078556 3.782463 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610729 2.939274 37 H 4.822894 2.753922 2.728914 4.585232 2.160665 38 H 6.860235 5.078120 4.649192 2.674221 3.403876 39 H 6.179574 5.875426 4.633396 2.675618 3.403750 40 H 3.776942 4.022123 2.685672 4.594855 2.150318 41 H 4.905700 7.147534 6.289739 9.754622 6.914165 42 H 7.651004 10.058589 9.631641 13.909757 10.615940 43 H 6.516164 8.768622 8.653596 13.591657 9.855013 44 H 3.360066 5.098155 4.953637 9.792529 6.061722 45 H 2.574936 3.925584 3.505194 8.033376 4.421380 46 H 2.772042 4.808922 4.204784 8.592084 5.104840 47 H 2.697993 4.502230 4.416592 9.465943 5.610546 48 H 3.440249 5.717167 5.413432 10.251431 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046839 9.004995 7.912168 6.708795 27 C 8.684991 9.588926 9.348329 8.143241 7.066449 28 C 10.068215 10.972504 10.709570 9.484584 8.431890 29 C 10.821545 11.825499 11.689683 10.520362 9.386266 30 C 10.294526 11.398764 11.425343 10.350087 9.126746 31 C 8.937433 10.065869 10.152134 9.127172 7.871691 32 H 7.919846 8.351854 8.078722 7.333157 6.846626 33 H 9.042447 9.998607 10.057690 9.169798 8.123764 34 H 5.100136 5.985507 5.825316 4.715980 3.535706 35 H 6.793245 8.061652 8.386872 7.535405 6.162836 36 H 2.942324 4.261377 5.271731 5.279897 4.280028 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035971 8.663384 7.405601 6.430578 42 H 11.899698 12.892590 12.728951 11.540090 10.427791 43 H 11.020176 12.176575 12.286722 11.258006 10.001989 44 H 6.998804 8.151608 8.473069 7.720520 6.495907 45 H 5.339589 6.428694 6.726405 6.025624 4.851421 46 H 6.463734 7.450392 7.320608 6.160149 4.928924 47 H 6.816351 7.972982 8.115181 7.141701 5.825880 48 H 7.845055 8.947102 8.939454 7.825692 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574493 5.511323 6.296746 7.067128 7.117543 33 H 3.037149 3.513551 3.888567 3.882817 3.446258 34 H 3.197240 3.608348 4.992934 5.876643 5.635546 35 H 2.756839 4.038619 4.997267 5.053576 4.097525 36 H 7.296586 8.318241 9.606648 10.029988 9.206144 37 H 8.305455 9.122021 10.490555 11.129255 10.477962 38 H 10.017953 10.604739 11.989076 12.811822 12.339377 39 H 8.140769 8.187753 9.476511 10.605306 10.576449 40 H 5.904441 6.147485 7.491420 8.494933 8.326465 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747705 3.986255 4.920866 4.979273 4.051860 45 H 3.461145 4.469735 5.690344 6.120152 5.428715 46 H 3.332324 3.678974 4.773059 5.479252 5.251500 47 H 4.011557 4.744172 5.669403 5.993673 5.430005 48 H 2.669588 3.206080 3.958825 4.274833 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435701 4.992943 4.912382 0.000000 35 H 2.821874 7.126039 4.730016 3.499225 0.000000 36 H 7.842614 8.806681 8.543741 5.247737 5.211172 37 H 9.099074 8.376335 9.216734 5.630113 6.805310 38 H 10.992039 9.096551 10.831987 7.005982 8.928825 39 H 9.429564 7.383537 9.447009 5.001406 8.073491 40 H 7.129123 6.497513 7.548179 2.760963 5.623672 41 H 3.366816 5.165722 4.088587 3.167175 4.521377 42 H 3.386801 7.828422 4.644965 6.929806 6.061190 43 H 2.135332 7.911395 3.972714 6.557250 4.570007 44 H 2.816151 5.159377 2.707791 3.629715 2.568560 45 H 4.111731 4.597301 3.801687 2.534809 3.068140 46 H 4.260623 7.379391 6.166117 2.657936 3.061181 47 H 4.436043 8.580406 6.760003 3.902085 2.514660 48 H 3.080705 7.836372 5.637045 3.751637 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336817 0.000000 38 H 4.727214 2.458530 0.000000 39 H 6.290402 4.956414 4.301633 0.000000 40 H 4.745901 4.297045 4.956069 2.473172 0.000000 41 H 8.223258 8.795574 10.074075 7.347570 5.466934 42 H 11.093996 12.212357 13.883350 11.584453 9.516835 43 H 9.714079 11.119703 13.085296 11.536945 9.243445 44 H 5.988524 7.000863 8.948032 8.245526 6.077298 45 H 4.831408 5.443094 7.240861 6.601203 4.560214 46 H 5.819992 6.901554 8.477857 6.381175 4.040664 47 H 5.394383 7.007788 8.907634 7.552415 5.154209 48 H 6.715051 8.126552 9.938007 8.087103 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976011 4.531989 0.000000 45 H 4.538886 7.175205 6.084290 1.772636 0.000000 46 H 3.518178 6.439743 6.086291 4.761947 4.406861 47 H 4.912605 6.913850 6.011023 4.912793 4.850449 48 H 3.563291 5.176652 4.579744 4.426503 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512126539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5087594389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000025 -0.000019 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 8.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3086 745. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000003 0.000001151 0.000000613 2 9 0.000000308 0.000001588 0.000001045 3 9 -0.000001072 0.000000277 -0.000000220 4 8 -0.000000579 -0.000000267 -0.000000114 5 7 0.000001063 -0.000000247 0.000000263 6 7 0.000001153 -0.000000992 -0.000000008 7 7 0.000001114 -0.000000896 0.000000099 8 7 -0.000000231 0.000000057 0.000000127 9 7 -0.000000310 -0.000002775 -0.000001747 10 6 0.000001427 -0.000001198 0.000000138 11 6 0.000001412 -0.000000021 0.000000406 12 6 0.000000670 0.000000365 0.000000580 13 6 0.000000151 0.000000348 0.000000139 14 6 -0.000000464 0.000000902 0.000000463 15 6 -0.000001038 0.000001208 0.000000156 16 6 -0.000000108 0.000000775 0.000000253 17 6 0.000000080 0.000000512 0.000000397 18 6 -0.000000098 0.000000157 -0.000000068 19 6 0.000000005 -0.000002345 -0.000001288 20 6 -0.000000080 -0.000000565 -0.000000359 21 6 0.000000239 -0.000000733 -0.000000268 22 6 0.000000074 -0.000001282 -0.000000692 23 6 -0.000000215 -0.000001703 -0.000001098 24 6 -0.000000475 -0.000001530 -0.000001113 25 6 -0.000000526 -0.000000968 -0.000000780 26 6 -0.000000173 0.000000698 0.000000298 27 6 -0.000000507 0.000000358 -0.000000010 28 6 -0.000000337 0.000000460 -0.000000082 29 6 -0.000000459 0.000001094 0.000000404 30 6 -0.000000150 0.000001419 0.000000812 31 6 0.000000078 0.000001182 0.000000658 32 1 0.000001560 -0.000001676 -0.000000240 33 1 0.000001244 0.000000117 0.000000713 34 1 -0.000000187 -0.000000073 -0.000000361 35 1 -0.000000158 0.000001326 0.000000700 36 1 0.000000240 0.000000605 0.000000439 37 1 0.000000530 -0.000000404 -0.000000029 38 1 0.000000471 -0.000001452 -0.000000587 39 1 -0.000000741 -0.000001860 -0.000001393 40 1 -0.000000720 -0.000000799 -0.000000801 41 1 -0.000000653 -0.000000054 -0.000000366 42 1 -0.000000508 0.000001213 0.000000445 43 1 0.000000061 0.000001790 0.000001059 44 1 0.000000953 0.000000634 0.000000716 45 1 0.000000788 0.000000072 0.000000515 46 1 -0.000001309 0.000000705 -0.000000209 47 1 -0.000001312 0.000001494 0.000000224 48 1 -0.000001213 0.000001334 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002775 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000048 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.37D-10 DEPred=-3.80D-10 R= 8.84D-01 Trust test= 8.84D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00035 0.00222 0.00299 0.00430 0.00606 Eigenvalues --- 0.00826 0.00901 0.01257 0.01590 0.01634 Eigenvalues --- 0.01774 0.01851 0.01976 0.02029 0.02102 Eigenvalues --- 0.02122 0.02154 0.02175 0.02196 0.02203 Eigenvalues --- 0.02210 0.02217 0.02226 0.02245 0.02262 Eigenvalues --- 0.02274 0.02291 0.02363 0.02431 0.02515 Eigenvalues --- 0.02618 0.02996 0.03321 0.04321 0.04759 Eigenvalues --- 0.05140 0.05173 0.05418 0.05484 0.05681 Eigenvalues --- 0.05757 0.06047 0.06595 0.06840 0.07326 Eigenvalues --- 0.07710 0.08247 0.08429 0.09646 0.12396 Eigenvalues --- 0.14037 0.15005 0.15159 0.15588 0.15898 Eigenvalues --- 0.15984 0.15995 0.15999 0.16003 0.16008 Eigenvalues --- 0.16032 0.16052 0.16153 0.16587 0.17700 Eigenvalues --- 0.18820 0.19212 0.19950 0.21804 0.22020 Eigenvalues --- 0.22602 0.22965 0.23233 0.23908 0.24043 Eigenvalues --- 0.24255 0.24684 0.24817 0.24905 0.24982 Eigenvalues --- 0.25237 0.25319 0.25785 0.26574 0.27069 Eigenvalues --- 0.28424 0.29489 0.30470 0.30792 0.31048 Eigenvalues --- 0.32833 0.33352 0.33735 0.34292 0.34596 Eigenvalues --- 0.34651 0.34683 0.34873 0.35335 0.35490 Eigenvalues --- 0.35512 0.35543 0.35575 0.35650 0.35671 Eigenvalues --- 0.35892 0.36014 0.36190 0.36314 0.37356 Eigenvalues --- 0.38851 0.39970 0.41019 0.42548 0.43114 Eigenvalues --- 0.44299 0.44727 0.45504 0.45964 0.46865 Eigenvalues --- 0.47011 0.47394 0.47615 0.47868 0.48001 Eigenvalues --- 0.48517 0.49833 0.51500 0.52029 0.52372 Eigenvalues --- 0.53277 0.53983 0.55264 0.56141 0.60195 Eigenvalues --- 0.66042 0.68480 1.29538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.48403839D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77263 0.03330 0.14009 0.02424 0.02975 Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000013 0.000004 NO Predicted change in Energy=-5.313996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925975 6.672886 2 9 0 -2.016729 10.808377 2.836424 3 9 0 2.401840 9.484269 -0.008821 4 8 0 1.073545 8.395164 4.459977 5 7 0 1.118804 11.162717 5.088444 6 7 0 2.141149 10.899691 5.933387 7 7 0 2.716605 12.529652 4.474710 8 7 0 -0.509366 7.358197 6.484849 9 7 0 3.786675 4.284858 11.984561 10 6 0 3.070465 11.743897 5.526138 11 6 0 1.482696 12.129614 4.227298 12 6 0 -0.105864 10.394580 5.141460 13 6 0 -0.065419 9.168554 4.188090 14 6 0 -1.363908 8.315533 4.368351 15 6 0 -1.368314 7.099389 3.430980 16 6 0 -1.496645 7.856804 5.797011 17 6 0 -2.208044 7.236951 8.038230 18 6 0 -0.889390 7.009065 7.764261 19 6 0 2.996919 4.748060 11.272886 20 6 0 0.111142 6.432782 8.681736 21 6 0 -0.107153 6.404052 10.064314 22 6 0 0.833379 5.849634 10.917479 23 6 0 2.017878 5.320612 10.392514 24 6 0 2.251795 5.352520 9.013687 25 6 0 1.302022 5.905743 8.169083 26 6 0 0.056822 9.654378 2.746429 27 6 0 1.182318 9.332436 1.990228 28 6 0 1.304653 9.809495 0.695287 29 6 0 0.340835 10.608774 0.103123 30 6 0 -0.787646 10.936451 0.846324 31 6 0 -0.908123 10.458266 2.139714 32 1 0 4.035987 11.799268 6.008421 33 1 0 0.825699 12.505578 3.456233 34 1 0 0.919317 7.960255 5.317112 35 1 0 -2.220490 8.950639 4.131623 36 1 0 -2.756234 7.023448 8.943612 37 1 0 -1.010050 6.833128 10.484822 38 1 0 0.659241 5.832731 11.987171 39 1 0 3.171005 4.943613 8.610109 40 1 0 1.477338 5.927315 7.100005 41 1 0 1.958710 8.715600 2.422264 42 1 0 0.471860 10.964796 -0.911433 43 1 0 -1.573586 11.558404 0.434868 44 1 0 -0.944846 11.045760 4.893660 45 1 0 -0.215927 10.058782 6.173030 46 1 0 -0.485719 6.482535 3.612146 47 1 0 -2.261921 6.493578 3.598111 48 1 0 -1.360932 7.421088 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896669 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652289 4.243739 4.787554 0.000000 5 N 5.466596 3.876689 5.517742 2.838375 0.000000 6 N 5.978007 5.185313 6.114018 3.095702 1.352147 7 N 7.655797 5.296340 5.429133 4.449029 2.190467 8 N 2.553428 5.242795 7.427184 2.771465 4.367524 9 N 9.349801 12.646115 13.145070 8.993056 10.098462 10 C 7.255488 5.830034 6.015708 4.042079 2.082865 11 C 6.608496 3.990761 5.078128 3.763996 1.344945 12 C 4.094833 3.022553 5.800228 2.419317 1.446602 13 C 4.035055 2.885071 4.878638 1.403316 2.487913 14 C 2.848250 2.997874 5.891217 2.440474 3.845628 15 C 3.718705 3.811893 5.633289 2.949668 5.044163 16 C 1.734158 4.212760 7.180147 2.946756 4.274541 17 C 1.718465 6.312723 9.542352 4.991410 5.931340 18 C 2.540033 6.323705 8.796569 4.085667 5.333448 19 C 8.192887 11.534211 12.250009 7.963446 9.106178 20 C 3.986614 7.605350 9.491293 4.753989 6.024901 21 C 4.705207 8.676806 10.828242 6.063594 6.993365 22 C 6.079426 9.900288 11.621302 6.945267 7.892273 23 C 6.761656 10.172911 11.210318 6.748306 7.941769 24 C 6.292603 9.281446 9.924692 5.601984 7.102788 25 C 4.975588 7.967884 8.994084 4.472905 6.095874 26 C 5.262915 2.374748 3.622078 2.357030 2.981263 27 C 6.428711 3.623307 2.346590 2.643855 3.599015 28 C 7.598584 4.076004 1.343637 4.028229 4.600606 29 C 7.839985 3.615090 2.350487 4.941569 5.075973 30 C 6.918808 2.342551 3.607343 4.793815 4.656321 31 C 5.594970 1.355356 4.064569 3.683343 3.646874 32 H 8.051900 6.904983 6.651079 4.770918 3.124341 33 H 6.774408 3.368093 4.859951 4.238447 2.133846 34 H 4.139541 4.783929 5.734636 0.973454 3.216807 35 H 2.846543 2.273819 6.228481 3.356640 4.118213 36 H 2.454836 7.222901 10.621084 6.054073 6.856514 37 H 4.433095 8.678364 11.348396 6.563542 7.238665 38 H 6.778870 10.754257 12.659945 7.962183 8.729971 39 H 7.115262 9.728488 9.772160 5.791039 7.435786 40 H 4.914253 7.362839 8.002626 3.636355 5.619997 41 H 6.572551 4.511691 2.587932 2.244653 3.715150 42 H 8.874288 4.501553 2.594512 5.984737 6.037900 43 H 7.356536 2.554679 4.505875 5.763236 5.390853 44 H 4.133830 2.331846 6.137824 3.359709 2.076119 45 H 3.536093 3.864935 6.737808 2.713838 2.043651 46 H 4.210924 4.653885 5.519040 2.609266 5.163144 47 H 3.469678 4.388369 6.610965 3.934994 5.954096 48 H 4.613231 3.479315 4.914867 3.342462 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457749 6.418061 0.000000 9 N 9.114850 11.203551 7.625498 0.000000 10 C 1.319911 1.359459 5.741836 9.892495 0.000000 11 C 2.203863 1.320521 5.641921 11.270477 2.087288 12 C 2.435437 3.601308 3.344717 9.965370 3.472420 13 C 3.303307 4.372504 2.957969 9.973669 4.272767 14 C 4.627379 5.866916 2.475136 10.038999 5.723444 15 C 5.746361 6.874859 3.182906 10.375898 6.757507 16 C 4.744608 6.429266 1.302478 8.885834 6.003445 17 C 6.063127 8.059995 2.305037 7.760480 7.381451 18 C 5.260536 7.368937 1.379567 6.862786 6.565690 19 C 8.190553 10.336681 6.483221 1.159634 9.053854 20 C 5.623845 7.852346 2.463277 5.388114 6.850061 21 C 6.506165 8.760152 3.726222 4.831173 7.694559 22 C 7.214881 9.469871 4.871030 3.508440 8.295388 23 C 7.143188 9.353015 5.080212 2.595389 8.127001 24 C 6.345990 8.504680 4.247560 3.510250 7.326863 25 C 5.535520 7.715284 2.868343 4.833079 6.648051 26 C 4.006485 4.281192 4.423664 11.317537 4.601621 27 C 4.350190 4.329998 5.192402 11.495539 4.677917 28 C 5.415343 4.865891 6.543589 12.811314 5.495191 29 C 6.108824 5.333369 7.212179 13.893678 6.176445 30 C 5.870042 5.289919 6.683884 13.756032 6.118631 31 C 4.887215 4.783461 5.352536 12.532881 5.380509 32 H 2.098875 2.150930 6.372623 9.604310 1.080692 33 H 3.231961 2.147882 6.119678 12.209832 3.147005 34 H 3.242368 4.981895 1.940933 8.135427 4.357416 35 H 5.105786 6.107532 3.316849 10.932711 6.143384 36 H 6.933330 8.957753 3.347534 7.717312 8.240885 37 H 6.868956 9.080738 4.065238 5.634845 8.084232 38 H 8.032337 10.272223 5.828227 3.489522 9.082997 39 H 6.610621 8.651936 4.887952 3.492841 7.467586 40 H 5.150356 7.212407 2.524447 5.647087 6.232796 41 H 4.139024 4.397036 4.943535 10.696283 4.476674 42 H 7.045731 6.041373 8.287060 14.896854 6.985848 43 H 6.668348 5.972385 7.441544 14.663979 6.893667 44 H 3.259714 3.972868 4.039759 10.880164 4.124336 45 H 2.514034 4.193953 2.734318 9.117726 3.749461 46 H 5.639137 6.896849 3.003293 9.653003 6.632627 47 H 6.652396 7.873267 3.486011 10.573386 7.727708 48 H 6.077906 6.861602 4.185706 11.333305 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341568 1.553606 0.000000 14 C 4.761330 2.550061 1.564037 0.000000 15 C 5.836569 3.921455 2.559725 1.535477 0.000000 16 C 5.440347 2.967209 2.521452 1.506360 2.487619 17 C 7.216849 4.772950 4.810977 3.917131 4.685170 18 C 6.660099 4.353701 4.258088 3.669363 4.360602 19 C 10.316033 8.894091 8.894550 8.911582 9.277905 20 C 7.360508 5.317565 5.263884 4.932121 5.495780 21 C 8.329492 6.337098 6.494168 6.138174 6.787867 22 C 9.198820 7.409528 7.556966 7.334835 7.902974 23 C 9.201022 7.604538 7.592210 7.529712 7.943129 24 C 8.332469 6.780491 6.574038 6.590288 6.879197 25 C 7.369320 5.594488 5.325798 5.230662 5.568223 26 C 3.217590 2.512079 1.526222 2.538033 3.004595 27 C 3.594290 3.566207 2.532648 3.629440 3.683475 28 C 4.229628 4.701100 3.806255 4.779597 4.687584 29 C 4.541544 5.062633 4.350429 5.133933 5.129484 30 C 4.243710 4.382539 3.848957 4.427862 4.662688 31 C 3.587119 3.107757 2.563075 3.125039 3.627837 32 H 3.130626 4.458665 5.201518 6.632126 7.611736 33 H 1.080525 2.857291 3.530643 4.814854 5.834484 34 H 4.346107 2.647223 1.924677 2.497896 3.087367 35 H 4.881457 2.752522 2.166796 1.092306 2.155048 36 H 8.141564 5.731086 5.870004 4.953894 5.685174 37 H 8.568731 6.484830 6.781989 6.303488 7.067951 38 H 10.027185 8.261937 8.513431 8.264614 8.883907 39 H 8.584755 7.244476 6.919452 7.065960 7.216382 40 H 6.835275 5.128244 4.622226 4.608492 4.788866 41 H 3.891045 3.804664 2.724043 3.871318 3.833893 42 H 5.365179 6.107080 5.433258 6.185852 6.097882 43 H 4.904045 5.065639 4.698151 5.102202 5.376024 44 H 2.740755 1.090564 2.189777 2.811708 4.229965 45 H 3.310519 1.090418 2.180629 2.759283 4.195812 46 H 6.011869 4.217487 2.779040 2.168628 1.091927 47 H 6.795803 4.716813 3.511152 2.172376 1.092462 48 H 5.800218 4.242994 2.824061 2.173738 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735736 6.614320 5.703157 0.000000 20 C 3.596450 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035207 2.503634 3.719976 1.400000 22 C 5.973017 4.411913 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938902 3.764605 2.454499 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399563 26 C 3.866598 6.243134 5.750794 10.267259 6.753480 27 C 4.883230 7.243199 6.559686 10.510806 7.371004 28 C 6.139044 8.536734 7.913698 11.847679 8.752716 29 C 6.585593 8.990655 8.553618 12.890554 9.543808 30 C 5.873347 8.211415 7.955662 12.701666 9.082100 31 C 4.526565 6.845375 6.597944 11.457341 7.748644 32 H 6.796891 7.995172 7.091428 8.860801 7.165905 33 H 5.699441 7.612931 7.191126 11.224676 8.043341 34 H 2.465334 4.208091 3.188216 7.078551 3.782462 35 H 2.119892 4.265965 4.328694 9.791867 5.699091 36 H 3.490293 1.079728 2.208208 6.610725 2.939270 37 H 4.822889 2.753920 2.728913 4.585233 2.160664 38 H 6.860232 5.078119 4.649192 2.674220 3.403876 39 H 6.179575 5.875424 4.633396 2.675618 3.403750 40 H 3.776942 4.022120 2.685670 4.594857 2.150317 41 H 4.905703 7.147539 6.289743 9.754628 6.914171 42 H 7.651003 10.058587 9.631639 13.909759 10.615939 43 H 6.516160 8.768614 8.653589 13.591650 9.855006 44 H 3.360054 5.098138 4.953618 9.792501 6.061699 45 H 2.574943 3.925586 3.505187 8.033349 4.421364 46 H 2.772043 4.808926 4.204788 8.592097 5.104847 47 H 2.697998 4.502239 4.416602 9.465960 5.610558 48 H 3.440249 5.717170 5.413434 10.251438 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008929 9.046832 9.004992 7.912168 6.708797 27 C 8.684989 9.588925 9.348331 8.143248 7.066456 28 C 10.068213 10.972502 10.709574 9.484592 8.431898 29 C 10.821539 11.825494 11.689683 10.520367 9.386271 30 C 10.294515 11.398754 11.425338 10.350087 9.126748 31 C 8.937421 10.065857 10.152127 9.127170 7.871689 32 H 7.919863 8.351868 8.078739 7.333180 6.846652 33 H 9.042431 9.998592 10.057685 9.169803 8.123771 34 H 5.100131 5.985501 5.825312 4.715978 3.535706 35 H 6.793240 8.061649 8.386871 7.535405 6.162837 36 H 2.942321 4.261374 5.271727 5.279892 4.280023 37 H 1.084508 2.133702 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407115 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147858 40 H 3.394852 3.872186 3.391296 2.142977 1.083572 41 H 8.246937 9.035973 8.663390 7.405610 6.430588 42 H 11.899692 12.892585 12.728951 11.540096 10.427797 43 H 11.020163 12.176562 12.286715 11.258004 10.001988 44 H 6.998774 8.151577 8.473042 7.720499 6.495889 45 H 5.339567 6.428667 6.726380 6.025602 4.851404 46 H 6.463741 7.450401 7.320618 6.160159 4.928933 47 H 6.816364 7.972997 8.115197 7.141715 5.825892 48 H 7.845058 8.947106 8.939460 7.825698 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574486 5.511312 6.296726 7.067104 7.117522 33 H 3.037159 3.513571 3.888583 3.882821 3.446254 34 H 3.197242 3.608353 4.992939 5.876646 5.635548 35 H 2.756839 4.038619 4.997267 5.053574 4.097521 36 H 7.296585 8.318243 9.606650 10.029987 9.206139 37 H 8.305444 9.122015 10.490549 11.129244 10.477947 38 H 10.017944 10.604735 11.989072 12.811813 12.339364 39 H 8.140773 8.187763 9.476523 10.605315 10.576454 40 H 5.904446 6.147496 7.491432 8.494943 8.326471 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747705 3.986255 4.920867 4.979274 4.051862 45 H 3.461145 4.469732 5.690340 6.120150 5.428716 46 H 3.332327 3.678981 4.773066 5.479259 5.251504 47 H 4.011557 4.744174 5.669404 5.993673 5.430004 48 H 2.669584 3.206077 3.958824 4.274834 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419454 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435702 4.992951 4.912392 0.000000 35 H 2.821870 7.126047 4.730012 3.499232 0.000000 36 H 7.842609 8.806705 8.543730 5.247740 5.211173 37 H 9.099058 8.376348 9.216710 5.630107 6.805303 38 H 10.992025 9.096561 10.831966 7.005975 8.928820 39 H 9.429565 7.383561 9.447021 5.001406 8.073494 40 H 7.129125 6.497543 7.548195 2.760967 5.623674 41 H 3.366816 5.165714 4.088610 3.167180 4.521378 42 H 3.386801 7.828392 4.644967 6.929810 6.061188 43 H 2.135332 7.911372 3.972701 6.557251 4.570002 44 H 2.816153 5.159376 2.707785 3.629704 2.568559 45 H 4.111735 4.597299 3.801682 2.534795 3.068158 46 H 4.260624 7.379404 6.166131 2.657949 3.061181 47 H 4.436039 8.580418 6.760005 3.902099 2.514657 48 H 3.080702 7.836369 5.637047 3.751642 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336815 0.000000 38 H 4.727211 2.458532 0.000000 39 H 6.290397 4.956414 4.301632 0.000000 40 H 4.745896 4.297044 4.956069 2.473174 0.000000 41 H 8.223263 8.795572 10.074075 7.347582 5.466947 42 H 11.093995 12.212345 13.883342 11.584463 9.516845 43 H 9.714072 11.119684 13.085279 11.536947 9.243449 44 H 5.988508 7.000830 8.947997 8.245509 6.077287 45 H 4.831411 5.443072 7.240833 6.601183 4.560203 46 H 5.819996 6.901559 8.477867 6.381187 4.040671 47 H 5.394394 7.007800 8.907650 7.552430 5.154219 48 H 6.715056 8.126552 9.938012 8.087110 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468566 5.976012 4.531991 0.000000 45 H 4.538880 7.175203 6.084291 1.772635 0.000000 46 H 3.518186 6.439751 6.086296 4.761943 4.406865 47 H 4.912609 6.913852 6.011021 4.912789 4.850461 48 H 3.563287 5.176655 4.579746 4.426499 4.754076 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514449914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089917733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000012 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3579 3429. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000308 0.000001037 0.000000461 2 9 0.000000529 0.000001558 0.000000897 3 9 -0.000000577 0.000000139 -0.000000443 4 8 0.000000647 0.000000026 -0.000000611 5 7 0.000001142 0.000000635 0.000000010 6 7 0.000001375 -0.000000848 0.000001169 7 7 0.000001425 -0.000001488 0.000000190 8 7 -0.000000107 0.000000295 0.000000195 9 7 -0.000000279 -0.000002620 -0.000001830 10 6 0.000001599 -0.000000942 -0.000000487 11 6 0.000001000 -0.000000096 0.000000176 12 6 0.000000055 0.000000031 0.000000156 13 6 -0.000000846 -0.000000091 -0.000000107 14 6 -0.000000025 0.000001745 0.000000715 15 6 -0.000001264 0.000001107 -0.000000023 16 6 -0.000000744 0.000000644 0.000000089 17 6 0.000000301 0.000000451 0.000000306 18 6 -0.000000369 -0.000000035 0.000000580 19 6 0.000000009 -0.000002663 -0.000001210 20 6 0.000000118 -0.000000603 -0.000000568 21 6 0.000000205 -0.000000795 0.000000103 22 6 -0.000000200 -0.000001171 -0.000000629 23 6 -0.000000322 -0.000001529 -0.000001314 24 6 -0.000000231 -0.000001595 -0.000001228 25 6 -0.000000544 -0.000000875 -0.000000684 26 6 -0.000000115 0.000000446 0.000000419 27 6 -0.000000395 0.000000274 0.000000226 28 6 -0.000001021 0.000000798 0.000000144 29 6 -0.000000198 0.000000935 0.000000247 30 6 -0.000000278 0.000001373 0.000001090 31 6 -0.000000111 0.000001584 0.000000680 32 1 0.000001457 -0.000001744 -0.000000168 33 1 0.000001247 0.000000223 0.000000765 34 1 -0.000000580 -0.000000441 -0.000000280 35 1 -0.000000055 0.000001348 0.000000810 36 1 0.000000130 0.000000748 0.000000307 37 1 0.000000589 -0.000000491 0.000000061 38 1 0.000000371 -0.000001450 -0.000000536 39 1 -0.000000691 -0.000001860 -0.000001488 40 1 -0.000000535 -0.000000895 -0.000000813 41 1 -0.000000606 -0.000000154 -0.000000388 42 1 -0.000000623 0.000001193 0.000000456 43 1 0.000000081 0.000001763 0.000001000 44 1 0.000001108 0.000000949 0.000000775 45 1 0.000000710 -0.000000254 0.000000520 46 1 -0.000001186 0.000000633 -0.000000098 47 1 -0.000001229 0.000001515 0.000000231 48 1 -0.000001272 0.000001189 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000730 RMS 0.000000189 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 1.77D-11 DEPred=-5.31D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00057 0.00293 0.00469 0.00626 0.00713 Eigenvalues --- 0.00929 0.01079 0.01251 0.01598 0.01721 Eigenvalues --- 0.01750 0.01900 0.01920 0.02044 0.02110 Eigenvalues --- 0.02153 0.02162 0.02184 0.02193 0.02202 Eigenvalues --- 0.02210 0.02214 0.02226 0.02244 0.02260 Eigenvalues --- 0.02265 0.02277 0.02306 0.02391 0.02504 Eigenvalues --- 0.02820 0.03038 0.03660 0.04481 0.04662 Eigenvalues --- 0.04976 0.05208 0.05489 0.05541 0.05607 Eigenvalues --- 0.05873 0.06156 0.06226 0.06710 0.07644 Eigenvalues --- 0.07957 0.08307 0.08844 0.09578 0.12548 Eigenvalues --- 0.14169 0.15172 0.15393 0.15564 0.15867 Eigenvalues --- 0.15974 0.15999 0.16000 0.16004 0.16014 Eigenvalues --- 0.16034 0.16040 0.16082 0.16952 0.18364 Eigenvalues --- 0.18793 0.19303 0.20394 0.21704 0.22030 Eigenvalues --- 0.22718 0.22778 0.23140 0.23876 0.24165 Eigenvalues --- 0.24207 0.24687 0.24941 0.24968 0.24979 Eigenvalues --- 0.25358 0.25742 0.25927 0.26984 0.27500 Eigenvalues --- 0.28621 0.29654 0.30192 0.30560 0.31076 Eigenvalues --- 0.32795 0.33309 0.33934 0.34139 0.34596 Eigenvalues --- 0.34656 0.34735 0.34858 0.35336 0.35469 Eigenvalues --- 0.35509 0.35542 0.35567 0.35602 0.35647 Eigenvalues --- 0.35864 0.36022 0.36142 0.36444 0.37083 Eigenvalues --- 0.39098 0.39514 0.40667 0.42589 0.43171 Eigenvalues --- 0.43588 0.44619 0.45589 0.45925 0.46707 Eigenvalues --- 0.46941 0.47421 0.47652 0.47842 0.48063 Eigenvalues --- 0.48809 0.49821 0.51392 0.52141 0.52799 Eigenvalues --- 0.53210 0.53852 0.54798 0.56231 0.59597 Eigenvalues --- 0.66373 0.68102 1.28453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.19864816D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07948 0.77572 0.02683 0.14422 -0.02625 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24439 0.00000 0.00002 -0.00001 0.00002 1.24441 D6 -0.87054 0.00000 0.00002 -0.00001 0.00002 -0.87052 D7 -2.97055 0.00000 0.00002 -0.00001 0.00002 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08522 0.00000 -0.00002 0.00000 -0.00002 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07975 0.00000 0.00002 0.00000 0.00002 -3.07973 D13 0.06791 0.00000 0.00002 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0.00000 0.00000 2.04157 D51 -1.06664 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13257 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00485 D55 3.10198 0.00000 0.00000 0.00000 0.00000 3.10197 D56 -1.08959 0.00000 0.00000 0.00000 0.00000 -1.08960 D57 -1.13364 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 -0.00001 0.96348 D59 3.05510 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08273 0.00000 0.00000 0.00000 0.00000 3.08273 D61 -1.10333 0.00000 0.00000 0.00000 0.00000 -1.10334 D62 0.98828 0.00000 0.00000 0.00000 0.00000 0.98828 D63 2.36778 0.00000 0.00000 0.00001 0.00000 2.36778 D64 -0.78838 0.00000 0.00000 0.00000 0.00000 -0.78838 D65 -1.76714 0.00000 0.00000 0.00001 0.00000 -1.76713 D66 1.35989 0.00000 0.00000 0.00000 0.00000 1.35989 D67 0.30780 0.00000 0.00000 0.00001 0.00000 0.30780 D68 -2.84836 0.00000 0.00000 0.00000 0.00000 -2.84836 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13828 0.00000 0.00000 0.00000 0.00001 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00000 0.00001 -0.02670 D73 2.83211 0.00000 0.00001 -0.00001 0.00000 2.83211 D74 -0.30780 0.00000 0.00000 -0.00001 0.00000 -0.30780 D75 -0.32128 0.00000 0.00000 -0.00001 0.00000 -0.32129 D76 2.82199 0.00000 0.00000 -0.00001 -0.00001 2.82199 D77 3.13137 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.149121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925973 6.672888 2 9 0 -2.016734 10.808378 2.836411 3 9 0 2.401845 9.484263 -0.008817 4 8 0 1.073547 8.395185 4.459983 5 7 0 1.118793 11.162732 5.088450 6 7 0 2.141128 10.899705 5.933407 7 7 0 2.716618 12.529634 4.474708 8 7 0 -0.509362 7.358209 6.484856 9 7 0 3.786677 4.284835 11.984549 10 6 0 3.070458 11.743892 5.526152 11 6 0 1.482705 12.129609 4.227292 12 6 0 -0.105878 10.394598 5.141454 13 6 0 -0.065423 9.168566 4.188090 14 6 0 -1.363907 8.315541 4.368356 15 6 0 -1.368309 7.099393 3.430988 16 6 0 -1.496642 7.856812 5.797016 17 6 0 -2.208042 7.236952 8.038232 18 6 0 -0.889386 7.009072 7.764266 19 6 0 2.996920 4.748041 11.272878 20 6 0 0.111147 6.432785 8.681739 21 6 0 -0.107148 6.404049 10.064317 22 6 0 0.833381 5.849623 10.917478 23 6 0 2.017880 5.320602 10.392510 24 6 0 2.251797 5.352518 9.013683 25 6 0 1.302026 5.905748 8.169082 26 6 0 0.056820 9.654382 2.746427 27 6 0 1.182319 9.332438 1.990230 28 6 0 1.304655 9.809491 0.695287 29 6 0 0.340834 10.608761 0.103115 30 6 0 -0.787649 10.936440 0.846312 31 6 0 -0.908125 10.458265 2.139705 32 1 0 4.035976 11.799258 6.008443 33 1 0 0.825720 12.505571 3.456216 34 1 0 0.919313 7.960269 5.317114 35 1 0 -2.220490 8.950644 4.131627 36 1 0 -2.756234 7.023445 8.943612 37 1 0 -1.010045 6.833123 10.484828 38 1 0 0.659244 5.832715 11.987170 39 1 0 3.171006 4.943611 8.610102 40 1 0 1.477343 5.927324 7.100005 41 1 0 1.958711 8.715607 2.422271 42 1 0 0.471859 10.964775 -0.911445 43 1 0 -1.573590 11.558386 0.434849 44 1 0 -0.944854 11.045780 4.893641 45 1 0 -0.215956 10.058801 6.173023 46 1 0 -0.485710 6.482544 3.612156 47 1 0 -2.261912 6.493577 3.598126 48 1 0 -1.360932 7.421085 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652290 4.243740 4.787550 0.000000 5 N 5.466596 3.876697 5.517754 2.838368 0.000000 6 N 5.977993 5.185320 6.114039 3.095695 1.352148 7 N 7.655797 5.296353 5.429122 4.448997 2.190467 8 N 2.553428 5.242803 7.427181 2.771467 4.367520 9 N 9.349801 12.646131 13.145061 8.993061 10.098478 10 C 7.255477 5.830044 6.015716 4.042055 2.082865 11 C 6.608502 3.990774 5.078119 3.763972 1.344945 12 C 4.094837 3.022550 5.800230 2.419318 1.446602 13 C 4.035057 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997878 5.891217 2.440476 3.845625 15 C 3.718700 3.811895 5.633287 2.949673 5.044163 16 C 1.734157 4.212769 7.180146 2.946757 4.274538 17 C 1.718465 6.312736 9.542351 4.991412 5.931340 18 C 2.540034 6.323717 8.796567 4.085670 5.333448 19 C 8.192887 11.534227 12.250002 7.963451 9.106194 20 C 3.986614 7.605363 9.491289 4.753993 6.024904 21 C 4.705210 8.676823 10.828240 6.063598 6.993372 22 C 6.079429 9.900306 11.621300 6.945272 7.892284 23 C 6.761656 10.172926 11.210312 6.748311 7.941781 24 C 6.292602 9.281458 9.924683 5.601989 7.102798 25 C 4.975587 7.967894 8.994076 4.472909 6.095879 26 C 5.262918 2.374748 3.622078 2.357029 2.981272 27 C 6.428711 3.623307 2.346590 2.643852 3.599024 28 C 7.598586 4.076004 1.343637 4.028227 4.600619 29 C 7.839989 3.615090 2.350487 4.941567 5.075990 30 C 6.918814 2.342551 3.607344 4.793813 4.656336 31 C 5.594977 1.355356 4.064570 3.683343 3.646885 32 H 8.051884 6.904993 6.651090 4.770894 3.124341 33 H 6.774424 3.368111 4.859931 4.238425 2.133846 34 H 4.139536 4.783930 5.734631 0.973454 3.216807 35 H 2.846543 2.273825 6.228484 3.356641 4.118211 36 H 2.454835 7.222914 10.621082 6.054075 6.856515 37 H 4.433101 8.678384 11.348397 6.563547 7.238671 38 H 6.778873 10.754277 12.659943 7.962188 8.729983 39 H 7.115260 9.728497 9.772149 5.791044 7.435797 40 H 4.914252 7.362845 8.002616 3.636358 5.620000 41 H 6.572548 4.511692 2.587931 2.244651 3.715157 42 H 8.874291 4.501552 2.594513 5.984736 6.037918 43 H 7.356545 2.554679 4.505875 5.763235 5.390869 44 H 4.133851 2.331841 6.137819 3.359711 2.076119 45 H 3.536084 3.864926 6.737813 2.713843 2.043653 46 H 4.210919 4.653886 5.519033 2.609270 5.163142 47 H 3.469667 4.388374 6.610966 3.934996 5.954094 48 H 4.613227 3.479317 4.914872 3.342470 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457733 6.418043 0.000000 9 N 9.114859 11.203547 7.625497 0.000000 10 C 1.319911 1.359459 5.741815 9.892492 0.000000 11 C 2.203864 1.320521 5.641913 11.270484 2.087289 12 C 2.435438 3.601307 3.344725 9.965397 3.472420 13 C 3.303307 4.372492 2.957973 9.973679 4.272759 14 C 4.627370 5.866905 2.475137 10.038999 5.723432 15 C 5.746357 6.874846 3.182905 10.375886 6.757495 16 C 4.744593 6.429255 1.302479 8.885834 6.003429 17 C 6.063112 8.059992 2.305037 7.760481 7.381438 18 C 5.260521 7.368926 1.379567 6.862786 6.565672 19 C 8.190561 10.336676 6.483221 1.159634 9.053850 20 C 5.623835 7.852334 2.463277 5.388114 6.850044 21 C 6.506157 8.760147 3.726223 4.831173 7.694547 22 C 7.214880 9.469869 4.871030 3.508441 8.295379 23 C 7.143191 9.353008 5.080212 2.595389 8.126993 24 C 6.345993 8.504667 4.247560 3.510249 7.326851 25 C 5.535516 7.715267 2.868342 4.833077 6.648034 26 C 4.006496 4.281187 4.423666 11.317543 4.601624 27 C 4.350205 4.329984 5.192401 11.495538 4.677919 28 C 5.415364 4.865886 6.543588 12.811311 5.495201 29 C 6.108847 5.333379 7.212180 13.893680 6.176464 30 C 5.870061 5.289935 6.683888 13.756040 6.118650 31 C 4.887227 4.783469 5.352541 12.532891 5.380519 32 H 2.098875 2.150930 6.372596 9.604298 1.080692 33 H 3.231962 2.147882 6.119676 12.209842 3.147005 34 H 3.242365 4.981873 1.940930 8.135433 4.357399 35 H 5.105777 6.107529 3.316850 10.932713 6.143376 36 H 6.933316 8.957752 3.347534 7.717316 8.240873 37 H 6.868945 9.080737 4.065240 5.634845 8.084221 38 H 8.032335 10.272225 5.828228 3.489524 9.082991 39 H 6.610628 8.651919 4.887951 3.492839 7.467575 40 H 5.150352 7.212384 2.524448 5.647085 6.232776 41 H 4.139038 4.397013 4.943532 10.696278 4.476669 42 H 7.045757 6.041388 8.287060 14.896854 6.985871 43 H 6.668368 5.972409 7.441549 14.663989 6.893690 44 H 3.259714 3.972871 4.039777 10.880200 4.124338 45 H 2.514036 4.193957 2.734323 9.117762 3.749465 46 H 5.639130 6.896825 3.003291 9.652988 6.632608 47 H 6.652387 7.873254 3.486004 10.573365 7.727694 48 H 6.077911 6.861596 4.185706 11.333295 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836562 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967211 2.521453 1.506361 2.487618 17 C 7.216854 4.772960 4.810981 3.917131 4.685165 18 C 6.660098 4.353712 4.258093 3.669365 4.360599 19 C 10.316040 8.894117 8.894560 8.911582 9.277894 20 C 7.360507 5.317581 5.263891 4.932122 5.495774 21 C 8.329498 6.337118 6.494177 6.138177 6.787863 22 C 9.198828 7.409552 7.556976 7.334837 7.902968 23 C 9.201027 7.604562 7.592219 7.529713 7.943120 24 C 8.332467 6.780513 6.574046 6.590288 6.879188 25 C 7.369315 5.594506 5.325804 5.230662 5.568214 26 C 3.217587 2.512080 1.526222 2.538033 3.004594 27 C 3.594279 3.566209 2.532647 3.629439 3.683474 28 C 4.229624 4.701102 3.806255 4.779596 4.687582 29 C 4.541551 5.062636 4.350429 5.133934 5.129481 30 C 4.243724 4.382539 3.848957 4.427863 4.662687 31 C 3.587128 3.107757 2.563075 3.125042 3.627837 32 H 3.130627 4.458665 5.201509 6.632112 7.611721 33 H 1.080525 2.857291 3.530635 4.814854 5.834481 34 H 4.346093 2.647231 1.924677 2.497890 3.087360 35 H 4.881458 2.752515 2.166794 1.092306 2.155049 36 H 8.141572 5.731096 5.870008 4.953893 5.685167 37 H 8.568741 6.484849 6.781998 6.303492 7.067949 38 H 10.027197 8.261962 8.513442 8.264618 8.883901 39 H 8.584752 7.244498 6.919459 7.065958 7.216370 40 H 6.835265 5.128259 4.622231 4.608491 4.788858 41 H 3.891027 3.804667 2.724043 3.871316 3.833892 42 H 5.365190 6.107083 5.433258 6.185852 6.097878 43 H 4.904066 5.065640 4.698152 5.102204 5.376022 44 H 2.740757 1.090564 2.189779 2.811714 4.229969 45 H 3.310523 1.090418 2.180628 2.759271 4.195804 46 H 6.011855 4.217486 2.779038 2.168627 1.091927 47 H 6.795797 4.716811 3.511151 2.172376 1.092462 48 H 5.800217 4.242995 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400001 22 C 5.973019 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938902 3.764605 2.454498 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399563 26 C 3.866600 6.243138 5.750798 10.267266 6.753485 27 C 4.883229 7.243199 6.559686 10.510805 7.371003 28 C 6.139044 8.536735 7.913699 11.847678 8.752715 29 C 6.585594 8.990659 8.553621 12.890556 9.543810 30 C 5.873351 8.211422 7.955668 12.701674 9.082106 31 C 4.526570 6.845383 6.597952 11.457351 7.748652 32 H 6.796870 7.995151 7.091402 8.860788 7.165879 33 H 5.699445 7.612945 7.191132 11.224686 8.043347 34 H 2.465329 4.208090 3.188216 7.078558 3.782464 35 H 2.119892 4.265965 4.328695 9.791869 5.699093 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753925 2.728914 4.585233 2.160665 38 H 6.860235 5.078122 4.649193 2.674221 3.403876 39 H 6.179574 5.875424 4.633396 2.675618 3.403750 40 H 3.776942 4.022120 2.685671 4.594855 2.150317 41 H 4.905701 7.147536 6.289740 9.754625 6.914167 42 H 7.651005 10.058591 9.631642 13.909760 10.615941 43 H 6.516165 8.768624 8.653597 13.591660 9.855014 44 H 3.360070 5.098164 4.953643 9.792536 6.061727 45 H 2.574936 3.925589 3.505198 8.033384 4.421384 46 H 2.772041 4.808920 4.204784 8.592082 5.104839 47 H 2.697993 4.502227 4.416591 9.465940 5.610545 48 H 3.440249 5.717165 5.413432 10.251430 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046840 9.004998 7.912172 6.708799 27 C 8.684991 9.588927 9.348331 8.143245 7.066453 28 C 10.068215 10.972504 10.709573 9.484588 8.431894 29 C 10.821545 11.825500 11.689686 10.520366 9.386269 30 C 10.294526 11.398765 11.425345 10.350090 9.126750 31 C 8.937433 10.065870 10.152137 9.127176 7.871694 32 H 7.919840 8.351850 8.078721 7.333159 6.846627 33 H 9.042445 9.998607 10.057694 9.169804 8.123770 34 H 5.100135 5.985507 5.825318 4.715984 3.535710 35 H 6.793244 8.061652 8.386873 7.535406 6.162837 36 H 2.942326 4.261378 5.271730 5.279894 4.280025 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035971 8.663387 7.405605 6.430582 42 H 11.899698 12.892591 12.728953 11.540094 10.427795 43 H 11.020177 12.176576 12.286725 11.258010 10.001992 44 H 6.998808 8.151612 8.473076 7.720529 6.495915 45 H 5.339590 6.428697 6.726412 6.025633 4.851430 46 H 6.463734 7.450391 7.320606 6.160146 4.928922 47 H 6.816351 7.972981 8.115179 7.141697 5.825876 48 H 7.845055 8.947102 8.939453 7.825691 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574489 5.511315 6.296739 7.067125 7.117542 33 H 3.037152 3.513552 3.888568 3.882820 3.446264 34 H 3.197241 3.608348 4.992935 5.876643 5.635547 35 H 2.756840 4.038621 4.997269 5.053578 4.097526 36 H 7.296588 8.318243 9.606651 10.029990 9.206146 37 H 8.305453 9.122019 10.490554 11.129253 10.477960 38 H 10.017954 10.604739 11.989076 12.811822 12.339377 39 H 8.140775 8.187759 9.476516 10.605312 10.576454 40 H 5.904446 6.147491 7.491425 8.494938 8.326470 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920861 4.979269 4.051856 45 H 3.461145 4.469735 5.690344 6.120152 5.428714 46 H 3.332323 3.678975 4.773060 5.479252 5.251499 47 H 4.011557 4.744174 5.669405 5.993674 5.430006 48 H 2.669588 3.206082 3.958827 4.274834 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419465 0.000000 33 H 2.988459 4.161548 0.000000 34 H 4.435701 4.992931 4.912380 0.000000 35 H 2.821875 7.126038 4.730020 3.499227 0.000000 36 H 7.842617 8.806686 8.543747 5.247740 5.211172 37 H 9.099072 8.376326 9.216728 5.630111 6.805309 38 H 10.992040 9.096545 10.831985 7.005981 8.928825 39 H 9.429569 7.383542 9.447018 5.001412 8.073493 40 H 7.129128 6.497517 7.548188 2.760971 5.623673 41 H 3.366816 5.165710 4.088586 3.167176 4.521379 42 H 3.386801 7.828419 4.644969 6.929806 6.061191 43 H 2.135332 7.911397 3.972721 6.557250 4.570007 44 H 2.816147 5.159378 2.707787 3.629715 2.568562 45 H 4.111730 4.597303 3.801685 2.534809 3.068138 46 H 4.260622 7.379382 6.166119 2.657939 3.061181 47 H 4.436043 8.580400 6.760006 3.902088 2.514660 48 H 3.080704 7.836365 5.637048 3.751639 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290399 4.956415 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795572 10.074075 7.347576 5.466940 42 H 11.093998 12.212355 13.883350 11.584458 9.516839 43 H 9.714082 11.119701 13.085296 11.536950 9.243449 44 H 5.988534 7.000864 8.948035 8.245536 6.077308 45 H 4.831414 5.443091 7.240862 6.601215 4.560226 46 H 5.819990 6.901555 8.477858 6.381172 4.040660 47 H 5.394380 7.007790 8.907634 7.552410 5.154204 48 H 6.715049 8.126552 9.938008 8.087101 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976006 4.531986 0.000000 45 H 4.538886 7.175205 6.084289 1.772636 0.000000 46 H 3.518180 6.439743 6.086290 4.761947 4.406861 47 H 4.912607 6.913851 6.011023 4.912794 4.850449 48 H 3.563293 5.176653 4.579744 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510986665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086454568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3077 1616. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000001237 0.000000710 2 9 0.000000363 0.000001510 0.000001037 3 9 -0.000000914 0.000000219 -0.000000329 4 8 -0.000000357 -0.000000208 -0.000000222 5 7 0.000001095 -0.000000317 0.000000273 6 7 0.000001193 -0.000000934 -0.000000188 7 7 0.000001460 -0.000000590 0.000000398 8 7 -0.000000295 0.000000122 0.000000004 9 7 -0.000000258 -0.000002744 -0.000001667 10 6 0.000001437 -0.000001253 0.000000003 11 6 0.000001138 -0.000000250 0.000000565 12 6 0.000000656 0.000000175 0.000000495 13 6 0.000000010 0.000000453 0.000000193 14 6 -0.000000366 0.000000910 0.000000381 15 6 -0.000001041 0.000001162 0.000000150 16 6 -0.000000124 0.000000683 0.000000297 17 6 0.000000047 0.000000567 0.000000345 18 6 -0.000000083 0.000000033 -0.000000070 19 6 -0.000000176 -0.000002289 -0.000001448 20 6 -0.000000105 -0.000000588 -0.000000308 21 6 0.000000226 -0.000000754 -0.000000364 22 6 0.000000293 -0.000001321 -0.000000691 23 6 -0.000000206 -0.000001667 -0.000001046 24 6 -0.000000496 -0.000001534 -0.000001050 25 6 -0.000000463 -0.000000977 -0.000000740 26 6 -0.000000232 0.000000670 0.000000358 27 6 -0.000000480 0.000000302 -0.000000105 28 6 -0.000000644 0.000000509 0.000000075 29 6 -0.000000402 0.000001112 0.000000418 30 6 -0.000000038 0.000001431 0.000000729 31 6 -0.000000006 0.000001183 0.000000742 32 1 0.000001526 -0.000001662 -0.000000263 33 1 0.000001157 0.000000216 0.000000677 34 1 -0.000000261 -0.000000175 -0.000000285 35 1 -0.000000162 0.000001367 0.000000700 36 1 0.000000230 0.000000632 0.000000455 37 1 0.000000486 -0.000000428 -0.000000008 38 1 0.000000445 -0.000001426 -0.000000621 39 1 -0.000000763 -0.000001835 -0.000001409 40 1 -0.000000715 -0.000000830 -0.000000808 41 1 -0.000000670 -0.000000113 -0.000000378 42 1 -0.000000509 0.000001241 0.000000472 43 1 0.000000089 0.000001856 0.000001078 44 1 0.000000927 0.000000668 0.000000805 45 1 0.000000847 0.000000115 0.000000458 46 1 -0.000001348 0.000000719 -0.000000216 47 1 -0.000001346 0.000001461 0.000000213 48 1 -0.000001214 0.000001341 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002744 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000559 RMS 0.000000105 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -7.19D-11 DEPred=-5.15D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00277 0.00541 0.00713 0.00785 Eigenvalues --- 0.00999 0.01010 0.01319 0.01640 0.01805 Eigenvalues --- 0.01819 0.01927 0.02026 0.02073 0.02112 Eigenvalues --- 0.02152 0.02157 0.02178 0.02206 0.02212 Eigenvalues --- 0.02219 0.02229 0.02245 0.02258 0.02265 Eigenvalues --- 0.02284 0.02300 0.02370 0.02469 0.02520 Eigenvalues --- 0.02927 0.03206 0.04147 0.04648 0.04828 Eigenvalues --- 0.05201 0.05415 0.05615 0.05743 0.05849 Eigenvalues --- 0.06261 0.06389 0.06480 0.06843 0.07357 Eigenvalues --- 0.08192 0.08462 0.09230 0.09538 0.12628 Eigenvalues --- 0.14063 0.15119 0.15400 0.15692 0.15892 Eigenvalues --- 0.15987 0.15997 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16074 0.16341 0.17767 0.18359 Eigenvalues --- 0.18816 0.19910 0.21983 0.22095 0.22323 Eigenvalues --- 0.23013 0.23170 0.23704 0.24113 0.24232 Eigenvalues --- 0.24384 0.24661 0.25000 0.25067 0.25195 Eigenvalues --- 0.25635 0.25914 0.26081 0.27197 0.27936 Eigenvalues --- 0.28210 0.29898 0.30406 0.31234 0.31350 Eigenvalues --- 0.33546 0.33736 0.33974 0.34530 0.34614 Eigenvalues --- 0.34646 0.34920 0.35203 0.35312 0.35474 Eigenvalues --- 0.35501 0.35549 0.35598 0.35616 0.35717 Eigenvalues --- 0.35937 0.35964 0.36043 0.37014 0.37571 Eigenvalues --- 0.38945 0.40159 0.40682 0.42713 0.43183 Eigenvalues --- 0.43730 0.44605 0.45559 0.45927 0.46660 Eigenvalues --- 0.46937 0.47272 0.47551 0.48022 0.48178 Eigenvalues --- 0.49224 0.49316 0.50473 0.52574 0.53204 Eigenvalues --- 0.53843 0.54067 0.55884 0.57665 0.61103 Eigenvalues --- 0.64779 0.68765 1.31088 Eigenvalue 1 is 4.40D-05 Eigenvector: D76 D75 D74 D63 D65 1 0.34943 0.32239 0.27927 -0.26823 -0.25814 D67 D73 D64 D66 D15 1 -0.25631 0.25223 -0.19794 -0.18785 -0.18615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-6.11487977D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.78115 0.35832 0.01423 -0.00252 -0.15118 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 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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 0.000014 0.000004 NO Predicted change in Energy=-1.161057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925944 6.672876 2 9 0 -2.016729 10.808385 2.836422 3 9 0 2.401839 9.484274 -0.008823 4 8 0 1.073546 8.395172 4.459973 5 7 0 1.118800 11.162722 5.088450 6 7 0 2.141144 10.899684 5.933393 7 7 0 2.716617 12.529634 4.474708 8 7 0 -0.509359 7.358209 6.484855 9 7 0 3.786676 4.284860 11.984567 10 6 0 3.070469 11.743878 5.526139 11 6 0 1.482702 12.129611 4.227300 12 6 0 -0.105870 10.394588 5.141456 13 6 0 -0.065421 9.168559 4.188088 14 6 0 -1.363906 8.315538 4.368353 15 6 0 -1.368314 7.099394 3.430981 16 6 0 -1.496641 7.856803 5.797012 17 6 0 -2.208047 7.236927 8.038222 18 6 0 -0.889388 7.009064 7.764262 19 6 0 2.996919 4.748061 11.272892 20 6 0 0.111146 6.432784 8.681739 21 6 0 -0.107148 6.404061 10.064318 22 6 0 0.833381 5.849642 10.917484 23 6 0 2.017879 5.320614 10.392519 24 6 0 2.251795 5.352518 9.013692 25 6 0 1.302024 5.905741 8.169087 26 6 0 0.056819 9.654382 2.746426 27 6 0 1.182316 9.332440 1.990225 28 6 0 1.304651 9.809500 0.695284 29 6 0 0.340831 10.608776 0.103120 30 6 0 -0.787649 10.936454 0.846321 31 6 0 -0.908124 10.458272 2.139711 32 1 0 4.035991 11.799239 6.008421 33 1 0 0.825708 12.505583 3.456237 34 1 0 0.919318 7.960264 5.317109 35 1 0 -2.220488 8.950645 4.131628 36 1 0 -2.756241 7.023411 8.943598 37 1 0 -1.010044 6.833142 10.484825 38 1 0 0.659245 5.832744 11.987177 39 1 0 3.171004 4.943606 8.610115 40 1 0 1.477339 5.927307 7.100009 41 1 0 1.958708 8.715604 2.422261 42 1 0 0.471855 10.964796 -0.911438 43 1 0 -1.573590 11.558405 0.434864 44 1 0 -0.944846 11.045771 4.893648 45 1 0 -0.215946 10.058787 6.173025 46 1 0 -0.485716 6.482542 3.612143 47 1 0 -2.261919 6.493581 3.598118 48 1 0 -1.360939 7.421091 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727222 5.419635 0.000000 4 O 4.652293 4.243739 4.787551 0.000000 5 N 5.466612 3.876690 5.517750 2.838374 0.000000 6 N 5.978016 5.185313 6.114022 3.095692 1.352148 7 N 7.655813 5.296342 5.429121 4.449008 2.190466 8 N 2.553428 5.242799 7.427185 2.771467 4.367513 9 N 9.349800 12.646124 13.145078 8.993066 10.098464 10 C 7.255498 5.830035 6.015702 4.042059 2.082865 11 C 6.608516 3.990764 5.078125 3.763985 1.344945 12 C 4.094852 3.022547 5.800229 2.419319 1.446602 13 C 4.035062 2.885071 4.878638 1.403316 2.487915 14 C 2.848249 2.997878 5.891218 2.440474 3.845625 15 C 3.718689 3.811897 5.633290 2.949670 5.044163 16 C 1.734157 4.212768 7.180148 2.946757 4.274540 17 C 1.718465 6.312736 9.542355 4.991417 5.931352 18 C 2.540033 6.323713 8.796573 4.085674 5.333448 19 C 8.192886 11.534220 12.250018 7.963457 9.106181 20 C 3.986614 7.605358 9.491298 4.753997 6.024899 21 C 4.705210 8.676811 10.828245 6.063600 6.993359 22 C 6.079428 9.900294 11.621308 6.945275 7.892270 23 C 6.761655 10.172919 11.210326 6.748316 7.941771 24 C 6.292601 9.281458 9.924702 5.601997 7.102794 25 C 4.975586 7.967895 8.994092 4.472917 6.095879 26 C 5.262922 2.374748 3.622078 2.357029 2.981270 27 C 6.428714 3.623307 2.346590 2.643853 3.599022 28 C 7.598588 4.076005 1.343637 4.028228 4.600615 29 C 7.839990 3.615090 2.350487 4.941568 5.075983 30 C 6.918816 2.342551 3.607344 4.793813 4.656329 31 C 5.594980 1.355356 4.064570 3.683343 3.646880 32 H 8.051907 6.904983 6.651071 4.770896 3.124341 33 H 6.774432 3.368101 4.859952 4.238442 2.133845 34 H 4.139543 4.783929 5.734634 0.973454 3.216803 35 H 2.846544 2.273824 6.228483 3.356639 4.118209 36 H 2.454835 7.222915 10.621086 6.054080 6.856531 37 H 4.433100 8.678366 11.348396 6.563545 7.238654 38 H 6.778874 10.754262 12.659949 7.962190 8.729965 39 H 7.115259 9.728501 9.772173 5.791054 7.435797 40 H 4.914249 7.362853 8.002637 3.636371 5.620008 41 H 6.572551 4.511692 2.587931 2.244651 3.715157 42 H 8.874292 4.501552 2.594513 5.984736 6.037911 43 H 7.356546 2.554679 4.505875 5.763235 5.390861 44 H 4.133864 2.331836 6.137817 3.359711 2.076117 45 H 3.536103 3.864923 6.737811 2.713844 2.043654 46 H 4.210909 4.653887 5.519037 2.609266 5.163143 47 H 3.469650 4.388375 6.610968 3.934993 5.954094 48 H 4.613216 3.479318 4.914874 3.342467 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457726 6.418041 0.000000 9 N 9.114844 11.203540 7.625498 0.000000 10 C 1.319911 1.359459 5.741812 9.892482 0.000000 11 C 2.203864 1.320520 5.641909 11.270475 2.087289 12 C 2.435438 3.601306 3.344715 9.965383 3.472419 13 C 3.303303 4.372495 2.957970 9.973678 4.272758 14 C 4.627368 5.866906 2.475139 10.039003 5.723432 15 C 5.746353 6.874848 3.182914 10.375903 6.757494 16 C 4.744597 6.429259 1.302479 8.885835 6.003434 17 C 6.063131 8.060005 2.305037 7.760479 7.381456 18 C 5.260526 7.368930 1.379567 6.862786 6.565678 19 C 8.190548 10.336670 6.483221 1.159634 9.053841 20 C 5.623833 7.852335 2.463277 5.388114 6.850046 21 C 6.506150 8.760138 3.726221 4.831174 7.694541 22 C 7.214869 9.469859 4.871029 3.508441 8.295371 23 C 7.143180 9.353004 5.080212 2.595390 8.126987 24 C 6.345987 8.504671 4.247562 3.510249 7.326851 25 C 5.535514 7.715275 2.868345 4.833078 6.648039 26 C 4.006488 4.281186 4.423666 11.317546 4.601617 27 C 4.350192 4.329987 5.192403 11.495548 4.677910 28 C 5.415349 4.865884 6.543592 12.811323 5.495188 29 C 6.108833 5.333370 7.212181 13.893688 6.176449 30 C 5.870049 5.289924 6.683888 13.756041 6.118636 31 C 4.887218 4.783461 5.352540 12.532891 5.380509 32 H 2.098875 2.150930 6.372593 9.604289 1.080692 33 H 3.231962 2.147882 6.119673 12.209833 3.147005 34 H 3.242354 4.981874 1.940932 8.135437 4.357394 35 H 5.105775 6.107526 3.316850 10.932713 6.143374 36 H 6.933341 8.957770 3.347534 7.717313 8.240898 37 H 6.868936 9.080722 4.065235 5.634846 8.084212 38 H 8.032322 10.272209 5.828226 3.489524 9.082979 39 H 6.610622 8.651929 4.887955 3.492839 7.467578 40 H 5.150355 7.212401 2.524453 5.647086 6.232786 41 H 4.139025 4.397020 4.943536 10.696292 4.476663 42 H 7.045741 6.041378 8.287063 14.896863 6.985854 43 H 6.668356 5.972394 7.441548 14.663988 6.893675 44 H 3.259716 3.972867 4.039766 10.880182 4.124337 45 H 2.514041 4.193958 2.734310 9.117743 3.749468 46 H 5.639126 6.896831 3.003303 9.653011 6.632608 47 H 6.652384 7.873256 3.486015 10.573385 7.727694 48 H 6.077904 6.861596 4.185714 11.333313 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341565 1.553607 0.000000 14 C 4.761327 2.550057 1.564035 0.000000 15 C 5.836567 3.921453 2.559724 1.535478 0.000000 16 C 5.440346 2.967212 2.521454 1.506361 2.487618 17 C 7.216863 4.772967 4.810985 3.917131 4.685161 18 C 6.660099 4.353709 4.258094 3.669366 4.360603 19 C 10.316031 8.894103 8.894559 8.911586 9.277910 20 C 7.360505 5.317573 5.263890 4.932124 5.495784 21 C 8.329485 6.337103 6.494172 6.138176 6.787871 22 C 9.198815 7.409536 7.556972 7.334838 7.902979 23 C 9.201020 7.604550 7.592219 7.529716 7.943134 24 C 8.332470 6.780506 6.574049 6.590294 6.879203 25 C 7.369321 5.594502 5.325809 5.230668 5.568228 26 C 3.217591 2.512079 1.526222 2.538033 3.004594 27 C 3.594287 3.566208 2.532648 3.629439 3.683475 28 C 4.229628 4.701100 3.806255 4.779597 4.687585 29 C 4.541550 5.062633 4.350429 5.133934 5.129483 30 C 4.243718 4.382537 3.848957 4.427864 4.662689 31 C 3.587124 3.107755 2.563075 3.125042 3.627838 32 H 3.130627 4.458664 5.201507 6.632111 7.611719 33 H 1.080525 2.857290 3.530644 4.814857 5.834488 34 H 4.346095 2.647225 1.924676 2.497893 3.087368 35 H 4.881455 2.752514 2.166792 1.092306 2.155049 36 H 8.141584 5.731106 5.870013 4.953893 5.685162 37 H 8.568721 6.484829 6.781990 6.303487 7.067953 38 H 10.027178 8.261943 8.513436 8.264617 8.883912 39 H 8.584759 7.244494 6.919465 7.065967 7.216389 40 H 6.835280 5.128262 4.622240 4.608500 4.788873 41 H 3.891040 3.804667 2.724043 3.871316 3.833892 42 H 5.365187 6.107081 5.433258 6.185853 6.097881 43 H 4.904056 5.065637 4.698151 5.102204 5.376024 44 H 2.740752 1.090564 2.189779 2.811711 4.229966 45 H 3.310523 1.090418 2.180628 2.759270 4.195804 46 H 6.011862 4.217486 2.779037 2.168628 1.091927 47 H 6.795800 4.716810 3.511150 2.172376 1.092462 48 H 5.800220 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035211 2.503634 3.719977 1.400000 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316866 5.203212 4.267410 1.435756 2.792726 24 C 5.537983 4.938900 3.764605 2.454499 2.420651 25 C 4.155226 3.756298 2.486662 3.721089 1.399563 26 C 3.866600 6.243141 5.750800 10.267268 6.753487 27 C 4.883230 7.243203 6.559690 10.510815 7.371009 28 C 6.139046 8.536739 7.913703 11.847689 8.752721 29 C 6.585595 8.990661 8.553623 12.890563 9.543814 30 C 5.873351 8.211423 7.955668 12.701675 9.082106 31 C 4.526570 6.845384 6.597951 11.457350 7.748651 32 H 6.796875 7.995173 7.091411 8.860781 7.165883 33 H 5.699446 7.612949 7.191131 11.224678 8.043342 34 H 2.465333 4.208097 3.188221 7.078561 3.782469 35 H 2.119893 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610725 2.939271 37 H 4.822888 2.753928 2.728913 4.585234 2.160664 38 H 6.860233 5.078123 4.649193 2.674221 3.403877 39 H 6.179577 5.875421 4.633396 2.675617 3.403750 40 H 3.776945 4.022116 2.685670 4.594856 2.150317 41 H 4.905702 7.147541 6.289746 9.754638 6.914175 42 H 7.651006 10.058593 9.631644 13.909768 10.615945 43 H 6.516165 8.768624 8.653596 13.591659 9.855013 44 H 3.360068 5.098168 4.953636 9.792519 6.061716 45 H 2.574937 3.925599 3.505193 8.033366 4.421373 46 H 2.772042 4.808918 4.204791 8.592104 5.104853 47 H 2.697992 4.502220 4.416596 9.465959 5.610556 48 H 3.440248 5.717162 5.413436 10.251446 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046838 9.005000 7.912179 6.708807 27 C 8.684993 9.588930 9.348340 8.143258 7.066465 28 C 10.068216 10.972508 10.709582 9.484602 8.431907 29 C 10.821543 11.825500 11.689691 10.520377 9.386280 30 C 10.294520 11.398760 11.425346 10.350098 9.126758 31 C 8.937426 10.065863 10.152135 9.127181 7.871700 32 H 7.919839 8.351845 8.078717 7.333159 6.846632 33 H 9.042429 9.998591 10.057686 9.169808 8.123776 34 H 5.100136 5.985508 5.825322 4.715990 3.535718 35 H 6.793239 8.061649 8.386872 7.535409 6.162840 36 H 2.942329 4.261379 5.271727 5.279889 4.280019 37 H 1.084507 2.133702 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246941 9.035979 8.663398 7.405621 6.430597 42 H 11.899696 12.892591 12.728960 11.540107 10.427806 43 H 11.020168 12.176568 12.286724 11.258015 10.001998 44 H 6.998789 8.151592 8.473060 7.720519 6.495909 45 H 5.339572 6.428677 6.726395 6.025621 4.851421 46 H 6.463748 7.450409 7.320626 6.160167 4.928940 47 H 6.816362 7.972996 8.115196 7.141714 5.825890 48 H 7.845062 8.947112 8.939468 7.825707 6.543567 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574481 5.511303 6.296722 7.067107 7.117527 33 H 3.037165 3.513573 3.888587 3.882831 3.446266 34 H 3.197241 3.608350 4.992937 5.876644 5.635547 35 H 2.756839 4.038620 4.997269 5.053577 4.097525 36 H 7.296592 8.318247 9.606655 10.029993 9.206148 37 H 8.305444 9.122015 10.490549 11.129244 10.477947 38 H 10.017949 10.604740 11.989077 12.811818 12.339369 39 H 8.140786 8.187776 9.476536 10.605329 10.576467 40 H 5.904460 6.147508 7.491444 8.494955 8.326484 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986249 4.920860 4.979266 4.051853 45 H 3.461145 4.469734 5.690342 6.120150 5.428712 46 H 3.332323 3.678977 4.773063 5.479255 5.251501 47 H 4.011557 4.744175 5.669407 5.993676 5.430007 48 H 2.669587 3.206082 3.958829 4.274836 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419454 0.000000 33 H 2.988461 4.161548 0.000000 34 H 4.435701 4.992925 4.912386 0.000000 35 H 2.821874 7.126035 4.730016 3.499229 0.000000 36 H 7.842619 8.806714 8.543752 5.247747 5.211172 37 H 9.099059 8.376323 9.216703 5.630109 6.805299 38 H 10.992030 9.096537 10.831963 7.005981 8.928819 39 H 9.429578 7.383543 9.447029 5.001420 8.073499 40 H 7.129139 6.497526 7.548205 2.760984 5.623680 41 H 3.366816 5.165700 4.088610 3.167178 4.521378 42 H 3.386801 7.828398 4.644978 6.929808 6.061191 43 H 2.135332 7.911380 3.972715 6.557250 4.570006 44 H 2.816144 5.159378 2.707778 3.629709 2.568558 45 H 4.111729 4.597307 3.801682 2.534801 3.068138 46 H 4.260623 7.379380 6.166130 2.657949 3.061181 47 H 4.436044 8.580399 6.760010 3.902096 2.514660 48 H 3.080705 7.836359 5.637056 3.751646 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336833 0.000000 38 H 4.727220 2.458533 0.000000 39 H 6.290392 4.956415 4.301633 0.000000 40 H 4.745889 4.297044 4.956070 2.473174 0.000000 41 H 8.223266 8.795572 10.074080 7.347596 5.466959 42 H 11.094001 12.212346 13.883347 11.584477 9.516857 43 H 9.714082 11.119686 13.085284 11.536961 9.243462 44 H 5.988542 7.000840 8.948012 8.245530 6.077309 45 H 4.831427 5.443069 7.240840 6.601206 4.560224 46 H 5.819986 6.901565 8.477875 6.381195 4.040678 47 H 5.394370 7.007797 8.907649 7.552429 5.154217 48 H 6.715044 8.126554 9.938018 8.087121 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468563 5.976003 4.531982 0.000000 45 H 4.538886 7.175202 6.084286 1.772636 0.000000 46 H 3.518181 6.439746 6.086293 4.761945 4.406861 47 H 4.912608 6.913854 6.011025 4.912791 4.850448 48 H 3.563293 5.176656 4.579746 4.426498 4.754069 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509561568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085029620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000028 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3072 1701. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000209 0.000001299 0.000000677 2 9 0.000000389 0.000001414 0.000000896 3 9 -0.000000760 0.000000183 -0.000000428 4 8 0.000000041 0.000000057 -0.000000186 5 7 0.000001102 -0.000000464 0.000000193 6 7 0.000001021 -0.000000308 0.000000137 7 7 0.000001895 -0.000000807 0.000000415 8 7 -0.000000559 0.000000119 -0.000000262 9 7 -0.000000384 -0.000002685 -0.000001901 10 6 0.000001478 -0.000001274 -0.000000120 11 6 0.000001037 -0.000000531 0.000000697 12 6 0.000000468 -0.000000028 0.000000449 13 6 -0.000000142 0.000000817 0.000000119 14 6 -0.000000266 0.000000744 0.000000545 15 6 -0.000001067 0.000001223 0.000000165 16 6 -0.000000324 0.000000726 0.000000455 17 6 -0.000000083 0.000000679 0.000000356 18 6 0.000000058 0.000000006 -0.000000117 19 6 0.000000025 -0.000002461 -0.000001090 20 6 -0.000000032 -0.000000578 -0.000000255 21 6 0.000000253 -0.000000838 -0.000000265 22 6 0.000000161 -0.000001259 -0.000000794 23 6 -0.000000297 -0.000001608 -0.000001246 24 6 -0.000000568 -0.000001479 -0.000001096 25 6 -0.000000240 -0.000000958 -0.000000733 26 6 -0.000000058 0.000000660 0.000000488 27 6 -0.000000354 0.000000292 -0.000000115 28 6 -0.000000974 0.000000578 0.000000335 29 6 -0.000000305 0.000001103 0.000000264 30 6 -0.000000006 0.000001341 0.000000744 31 6 -0.000000124 0.000001302 0.000000785 32 1 0.000001517 -0.000001610 -0.000000279 33 1 0.000001163 0.000000172 0.000000489 34 1 -0.000000272 -0.000000402 -0.000000192 35 1 -0.000000299 0.000001285 0.000000747 36 1 0.000000227 0.000000637 0.000000490 37 1 0.000000437 -0.000000456 0.000000070 38 1 0.000000367 -0.000001472 -0.000000586 39 1 -0.000000722 -0.000001832 -0.000001464 40 1 -0.000000646 -0.000000803 -0.000000808 41 1 -0.000000683 -0.000000062 -0.000000368 42 1 -0.000000584 0.000001209 0.000000488 43 1 0.000000042 0.000001830 0.000001019 44 1 0.000000883 0.000000647 0.000000838 45 1 0.000000963 0.000000213 0.000000396 46 1 -0.000001409 0.000000763 -0.000000230 47 1 -0.000001373 0.000001371 0.000000178 48 1 -0.000001207 0.000001246 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000000853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000497 RMS 0.000000122 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 3.87D-11 DEPred=-1.16D-11 R=-3.33D+00 Trust test=-3.33D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00028 0.00249 0.00361 0.00417 0.00497 Eigenvalues --- 0.00842 0.00944 0.01332 0.01473 0.01682 Eigenvalues --- 0.01782 0.01887 0.01994 0.02026 0.02103 Eigenvalues --- 0.02128 0.02154 0.02174 0.02197 0.02205 Eigenvalues --- 0.02211 0.02219 0.02237 0.02248 0.02263 Eigenvalues --- 0.02272 0.02296 0.02320 0.02422 0.02485 Eigenvalues --- 0.02538 0.03100 0.03649 0.04094 0.04890 Eigenvalues --- 0.05036 0.05172 0.05274 0.05551 0.05590 Eigenvalues --- 0.05723 0.06142 0.06394 0.06975 0.07500 Eigenvalues --- 0.08107 0.08359 0.09049 0.09625 0.12905 Eigenvalues --- 0.14134 0.14652 0.15053 0.15637 0.15771 Eigenvalues --- 0.15883 0.15994 0.16001 0.16004 0.16005 Eigenvalues --- 0.16011 0.16043 0.16056 0.17501 0.17708 Eigenvalues --- 0.18528 0.19381 0.19946 0.21890 0.22078 Eigenvalues --- 0.22374 0.23009 0.23145 0.23747 0.23981 Eigenvalues --- 0.24341 0.24593 0.24952 0.24981 0.25038 Eigenvalues --- 0.25649 0.25760 0.26377 0.26679 0.27792 Eigenvalues --- 0.28532 0.29154 0.30795 0.31624 0.31827 Eigenvalues --- 0.33349 0.33664 0.34183 0.34473 0.34582 Eigenvalues --- 0.34602 0.34705 0.34853 0.35342 0.35484 Eigenvalues --- 0.35518 0.35552 0.35573 0.35611 0.35763 Eigenvalues --- 0.35834 0.36006 0.36255 0.36605 0.37030 Eigenvalues --- 0.39158 0.39557 0.41870 0.42324 0.42953 Eigenvalues --- 0.43208 0.44474 0.45538 0.45893 0.46146 Eigenvalues --- 0.46876 0.47019 0.47556 0.47666 0.48066 Eigenvalues --- 0.48181 0.48834 0.50483 0.52575 0.53126 Eigenvalues --- 0.53950 0.54145 0.54664 0.55792 0.59754 Eigenvalues --- 0.64037 0.67650 1.29302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.52714513D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14091 0.40308 0.17819 0.28538 -0.00756 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.589432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991752 7.925979 6.672886 2 9 0 -2.016734 10.808382 2.836417 3 9 0 2.401837 9.484274 -0.008826 4 8 0 1.073545 8.395169 4.459965 5 7 0 1.118800 11.162720 5.088446 6 7 0 2.141133 10.899694 5.933406 7 7 0 2.716619 12.529633 4.474714 8 7 0 -0.509359 7.358205 6.484855 9 7 0 3.786674 4.284844 11.984563 10 6 0 3.070460 11.743889 5.526158 11 6 0 1.482710 12.129601 4.227291 12 6 0 -0.105871 10.394586 5.141452 13 6 0 -0.065423 9.168557 4.188082 14 6 0 -1.363907 8.315535 4.368351 15 6 0 -1.368313 7.099387 3.430984 16 6 0 -1.496638 7.856808 5.797013 17 6 0 -2.208039 7.236957 8.038231 18 6 0 -0.889384 7.009073 7.764266 19 6 0 2.996919 4.748049 11.272889 20 6 0 0.111147 6.432787 8.681742 21 6 0 -0.107153 6.404045 10.064319 22 6 0 0.833376 5.849621 10.917483 23 6 0 2.017879 5.320607 10.392518 24 6 0 2.251802 5.352527 9.013693 25 6 0 1.302031 5.905756 8.169089 26 6 0 0.056816 9.654379 2.746421 27 6 0 1.182313 9.332437 1.990221 28 6 0 1.304649 9.809498 0.695281 29 6 0 0.340829 10.608775 0.103116 30 6 0 -0.787652 10.936453 0.846317 31 6 0 -0.908127 10.458270 2.139707 32 1 0 4.035975 11.799260 6.008453 33 1 0 0.825726 12.505561 3.456214 34 1 0 0.919318 7.960262 5.317100 35 1 0 -2.220490 8.950639 4.131624 36 1 0 -2.756230 7.023457 8.943612 37 1 0 -1.010053 6.833115 10.484828 38 1 0 0.659235 5.832709 11.987174 39 1 0 3.171015 4.943626 8.610115 40 1 0 1.477351 5.927335 7.100012 41 1 0 1.958705 8.715602 2.422256 42 1 0 0.471852 10.964796 -0.911441 43 1 0 -1.573592 11.558404 0.434860 44 1 0 -0.944847 11.045770 4.893643 45 1 0 -0.215946 10.058786 6.173020 46 1 0 -0.485718 6.482532 3.612153 47 1 0 -2.261920 6.493578 3.598118 48 1 0 -1.360931 7.421080 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896672 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652289 4.243739 4.787547 0.000000 5 N 5.466588 3.876695 5.517748 2.838375 0.000000 6 N 5.977986 5.185318 6.114042 3.095710 1.352148 7 N 7.655787 5.296352 5.429128 4.449011 2.190466 8 N 2.553428 5.242804 7.427188 2.771472 4.367516 9 N 9.349803 12.646132 13.145084 8.993076 10.098473 10 C 7.255469 5.830044 6.015726 4.042074 2.082864 11 C 6.608493 3.990772 5.078114 3.763979 1.344945 12 C 4.094828 3.022550 5.800227 2.419321 1.446603 13 C 4.035053 2.885072 4.878636 1.403316 2.487916 14 C 2.848247 2.997881 5.891219 2.440473 3.845626 15 C 3.718701 3.811902 5.633295 2.949664 5.044163 16 C 1.734157 4.212768 7.180148 2.946756 4.274534 17 C 1.718466 6.312728 9.542354 4.991416 5.931332 18 C 2.540034 6.323714 8.796574 4.085677 5.333442 19 C 8.192890 11.534227 12.250022 7.963466 9.106189 20 C 3.986616 7.605362 9.491301 4.754004 6.024899 21 C 4.705211 8.676822 10.828255 6.063614 6.993373 22 C 6.079430 9.900306 11.621317 6.945289 7.892285 23 C 6.761658 10.172926 11.210330 6.748325 7.941776 24 C 6.292605 9.281458 9.924701 5.601999 7.102788 25 C 4.975590 7.967894 8.994091 4.472918 6.095869 26 C 5.262913 2.374748 3.622078 2.357027 2.981272 27 C 6.428708 3.623308 2.346590 2.643849 3.599023 28 C 7.598583 4.076005 1.343637 4.028223 4.600614 29 C 7.839985 3.615090 2.350487 4.941564 5.075983 30 C 6.918809 2.342550 3.607344 4.793811 4.656330 31 C 5.594971 1.355356 4.064570 3.683341 3.646881 32 H 8.051876 6.904993 6.651106 4.770916 3.124341 33 H 6.774414 3.368106 4.859919 4.238426 2.133845 34 H 4.139541 4.783929 5.734629 0.973454 3.216802 35 H 2.846539 2.273826 6.228484 3.356638 4.118212 36 H 2.454835 7.222904 10.621085 6.054079 6.856506 37 H 4.433101 8.678383 11.348410 6.563564 7.238676 38 H 6.778875 10.754278 12.659961 7.962207 8.729987 39 H 7.115263 9.728498 9.772167 5.791051 7.435783 40 H 4.914254 7.362845 8.002629 3.636360 5.619983 41 H 6.572547 4.511692 2.587931 2.244647 3.715157 42 H 8.874288 4.501552 2.594514 5.984732 6.037910 43 H 7.356539 2.554679 4.505875 5.763233 5.390863 44 H 4.133839 2.331839 6.137815 3.359712 2.076117 45 H 3.536075 3.864926 6.737810 2.713847 2.043654 46 H 4.210918 4.653896 5.519051 2.609265 5.163146 47 H 3.469672 4.388375 6.610972 3.934991 5.954094 48 H 4.613228 3.479326 4.914874 3.342455 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457729 6.418042 0.000000 9 N 9.114854 11.203544 7.625499 0.000000 10 C 1.319911 1.359460 5.741814 9.892488 0.000000 11 C 2.203864 1.320520 5.641911 11.270481 2.087289 12 C 2.435437 3.601307 3.344718 9.965391 3.472419 13 C 3.303313 4.372498 2.957975 9.973686 4.272767 14 C 4.627373 5.866910 2.475140 10.039005 5.723438 15 C 5.746360 6.874853 3.182909 10.375897 6.757503 16 C 4.744590 6.429253 1.302479 8.885837 6.003428 17 C 6.063104 8.059983 2.305036 7.760482 7.381429 18 C 5.260515 7.368920 1.379567 6.862787 6.565666 19 C 8.190555 10.336672 6.483223 1.159634 9.053845 20 C 5.623829 7.852330 2.463278 5.388115 6.850040 21 C 6.506158 8.760148 3.726226 4.831173 7.694548 22 C 7.214880 9.469870 4.871033 3.508440 8.295380 23 C 7.143185 9.353005 5.080214 2.595390 8.126988 24 C 6.345981 8.504659 4.247561 3.510249 7.326841 25 C 5.535503 7.715259 2.868343 4.833078 6.648025 26 C 4.006502 4.281195 4.423669 11.317553 4.601634 27 C 4.350211 4.329995 5.192406 11.495554 4.677932 28 C 5.415366 4.865892 6.543595 12.811329 5.495210 29 C 6.108847 5.333380 7.212185 13.893694 6.176467 30 C 5.870059 5.289933 6.683892 13.756048 6.118650 31 C 4.887227 4.783470 5.352544 12.532898 5.380522 32 H 2.098875 2.150930 6.372597 9.604295 1.080692 33 H 3.231962 2.147882 6.119672 12.209838 3.147005 34 H 3.242364 4.981873 1.940938 8.135446 4.357402 35 H 5.105780 6.107532 3.316852 10.932717 6.143380 36 H 6.933305 8.957740 3.347533 7.717316 8.240861 37 H 6.868950 9.080741 4.065243 5.634844 8.084225 38 H 8.032340 10.272229 5.828231 3.489522 9.082995 39 H 6.610611 8.651908 4.887952 3.492840 7.467561 40 H 5.150333 7.212372 2.524446 5.647086 6.232761 41 H 4.139047 4.397027 4.943538 10.696298 4.476687 42 H 7.045755 6.041387 8.287066 14.896870 6.985873 43 H 6.668364 5.972404 7.441552 14.663996 6.893688 44 H 3.259710 3.972868 4.039770 10.880191 4.124334 45 H 2.514033 4.193956 2.734313 9.117752 3.749462 46 H 5.639139 6.896840 3.003294 9.653000 6.632623 47 H 6.652391 7.873260 3.486014 10.573383 7.727702 48 H 6.077912 6.861601 4.185709 11.333305 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341562 1.553607 0.000000 14 C 4.761327 2.550057 1.564035 0.000000 15 C 5.836565 3.921453 2.559723 1.535477 0.000000 16 C 5.440341 2.967205 2.521452 1.506360 2.487619 17 C 7.216845 4.772950 4.810980 3.917130 4.685167 18 C 6.660092 4.353704 4.258095 3.669367 4.360603 19 C 10.316036 8.894111 8.894566 8.911588 9.277904 20 C 7.360503 5.317575 5.263895 4.932126 5.495781 21 C 8.329499 6.337116 6.494184 6.138182 6.787869 22 C 9.198829 7.409550 7.556984 7.334842 7.902975 23 C 9.201023 7.604556 7.592225 7.529718 7.943129 24 C 8.332459 6.780503 6.574049 6.590293 6.879199 25 C 7.369306 5.594495 5.325807 5.230666 5.568225 26 C 3.217589 2.512080 1.526221 2.538033 3.004596 27 C 3.594280 3.566207 2.532646 3.629440 3.683477 28 C 4.229620 4.701099 3.806254 4.779599 4.687590 29 C 4.541545 5.062632 4.350427 5.133937 5.129491 30 C 4.243717 4.382536 3.848956 4.427867 4.662697 31 C 3.587124 3.107755 2.563074 3.125045 3.627845 32 H 3.130627 4.458665 5.201520 6.632119 7.611733 33 H 1.080525 2.857292 3.530634 4.814853 5.834480 34 H 4.346089 2.647225 1.924675 2.497892 3.087361 35 H 4.881460 2.752516 2.166793 1.092306 2.155049 36 H 8.141561 5.731085 5.870006 4.953892 5.685170 37 H 8.568745 6.484850 6.782007 6.303496 7.067953 38 H 10.027201 8.261963 8.513451 8.264623 8.883908 39 H 8.584739 7.244485 6.919461 7.065964 7.216384 40 H 6.835251 5.128243 4.622230 4.608494 4.788870 41 H 3.891030 3.804666 2.724042 3.871316 3.833892 42 H 5.365182 6.107079 5.433257 6.185855 6.097889 43 H 4.904058 5.065638 4.698151 5.102208 5.376033 44 H 2.740757 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180629 2.759270 4.195802 46 H 6.011863 4.217488 2.779042 2.168629 1.091927 47 H 6.795799 4.716809 3.511150 2.172375 1.092462 48 H 5.800217 4.242993 2.824059 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735739 6.614322 5.703158 0.000000 20 C 3.596453 2.537601 1.474765 4.228482 0.000000 21 C 4.717107 3.035210 2.503635 3.719976 1.400001 22 C 5.973021 4.411916 3.775581 2.453709 2.420793 23 C 6.316868 5.203215 4.267412 1.435756 2.792727 24 C 5.537983 4.938905 3.764606 2.454498 2.420651 25 C 4.155226 3.756303 2.486663 3.721089 1.399563 26 C 3.866599 6.243136 5.750800 10.267275 6.753491 27 C 4.883229 7.243200 6.559691 10.510820 7.371012 28 C 6.139046 8.536736 7.913704 11.847694 8.752725 29 C 6.585596 8.990658 8.553625 12.890568 9.543817 30 C 5.873352 8.211418 7.955669 12.701681 9.082110 31 C 4.526570 6.845378 6.597952 11.457356 7.748655 32 H 6.796870 7.995143 7.091398 8.860784 7.165876 33 H 5.699440 7.612936 7.191126 11.224682 8.043342 34 H 2.465333 4.208097 3.188226 7.078570 3.782477 35 H 2.119893 4.265962 4.328696 9.791873 5.699095 36 H 3.490292 1.079728 2.208207 6.610729 2.939272 37 H 4.822896 2.753924 2.728915 4.585233 2.160664 38 H 6.860238 5.078122 4.649195 2.674221 3.403877 39 H 6.179576 5.875427 4.633397 2.675617 3.403751 40 H 3.776942 4.022122 2.685671 4.594856 2.150317 41 H 4.905701 7.147539 6.289747 9.754643 6.914179 42 H 7.651007 10.058590 9.631646 13.909774 10.615949 43 H 6.516166 8.768619 8.653597 13.591666 9.855017 44 H 3.360064 5.098151 4.953632 9.792527 6.061718 45 H 2.574929 3.925578 3.505186 8.033373 4.421373 46 H 2.772040 4.808920 4.204787 8.592093 5.104846 47 H 2.697997 4.502235 4.416602 9.465958 5.610559 48 H 3.440249 5.717167 5.413436 10.251438 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008944 9.046849 9.005006 7.912179 6.708805 27 C 8.685003 9.588940 9.348345 8.143258 7.066463 28 C 10.068226 10.972518 10.709587 9.484602 8.431906 29 C 10.821553 11.825510 11.689697 10.520377 9.386279 30 C 10.294531 11.398771 11.425352 10.350097 9.126756 31 C 8.937437 10.065874 10.152141 9.127181 7.871698 32 H 7.919842 8.351851 8.078718 7.333151 6.846619 33 H 9.042445 9.998606 10.057689 9.169795 8.123761 34 H 5.100151 5.985522 5.825330 4.715992 3.535718 35 H 6.793247 8.061656 8.386876 7.535409 6.162840 36 H 2.942323 4.261377 5.271731 5.279896 4.280026 37 H 1.084507 2.133701 3.385937 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407115 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142977 1.083572 41 H 8.246950 9.035988 8.663403 7.405620 6.430594 42 H 11.899707 12.892601 12.728965 11.540107 10.427805 43 H 11.020179 12.176580 12.286730 11.258015 10.001997 44 H 6.998802 8.151607 8.473067 7.720517 6.495903 45 H 5.339586 6.428691 6.726401 6.025617 4.851413 46 H 6.463739 7.450398 7.320616 6.160159 4.928933 47 H 6.816362 7.972994 8.115196 7.141717 5.825895 48 H 7.845060 8.947108 8.939461 7.825700 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381294 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574502 5.511333 6.296753 7.067133 7.117546 33 H 3.037148 3.513546 3.888557 3.882807 3.446252 34 H 3.197239 3.608346 4.992933 5.876641 5.635545 35 H 2.756839 4.038620 4.997270 5.053578 4.097527 36 H 7.296585 8.318243 9.606651 10.029988 9.206141 37 H 8.305460 9.122030 10.490564 11.129260 10.477964 38 H 10.017963 10.604753 11.989090 12.811832 12.339383 39 H 8.140782 8.187771 9.476531 10.605324 10.576463 40 H 5.904450 6.147499 7.491436 8.494947 8.326476 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747700 3.986248 4.920858 4.979264 4.051852 45 H 3.461145 4.469734 5.690341 6.120149 5.428712 46 H 3.332333 3.678988 4.773077 5.479270 5.251516 47 H 4.011557 4.744175 5.669410 5.993679 5.430011 48 H 2.669586 3.206079 3.958831 4.274843 3.880814 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435700 4.992937 4.912373 0.000000 35 H 2.821875 7.126043 4.730019 3.499228 0.000000 36 H 7.842611 8.806674 8.543735 5.247747 5.211168 37 H 9.099075 8.376331 9.216731 5.630128 6.805311 38 H 10.992045 9.096550 10.831988 7.005998 8.928828 39 H 9.429574 7.383530 9.447006 5.001417 8.073497 40 H 7.129131 6.497504 7.548174 2.760972 5.623675 41 H 3.366817 5.165734 4.088582 3.167173 4.521377 42 H 3.386801 7.828425 4.644954 6.929804 6.061192 43 H 2.135332 7.911396 3.972708 6.557248 4.570009 44 H 2.816144 5.159373 2.707788 3.629709 2.568562 45 H 4.111729 4.597299 3.801687 2.534803 3.068140 46 H 4.260636 7.379401 6.166124 2.657943 3.061182 47 H 4.436046 8.580411 6.760003 3.902094 2.514656 48 H 3.080713 7.836374 5.637045 3.751634 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727214 2.458532 0.000000 39 H 6.290402 4.956414 4.301632 0.000000 40 H 4.745899 4.297044 4.956069 2.473174 0.000000 41 H 8.223263 8.795586 10.074093 7.347590 5.466949 42 H 11.093996 12.212362 13.883361 11.584472 9.516850 43 H 9.714075 11.119703 13.085300 11.536957 9.243454 44 H 5.988520 7.000862 8.948032 8.245522 6.077292 45 H 4.831402 5.443091 7.240860 6.601196 4.560203 46 H 5.819990 6.901557 8.477864 6.381187 4.040674 47 H 5.394388 7.007797 8.907646 7.552432 5.154226 48 H 6.715052 8.126556 9.938014 8.087112 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468562 5.976002 4.531982 0.000000 45 H 4.538885 7.175202 6.084287 1.772637 0.000000 46 H 3.518190 6.439762 6.086308 4.761949 4.406859 47 H 4.912608 6.913858 6.011029 4.912792 4.850447 48 H 3.563285 5.176663 4.579758 4.426502 4.754067 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508150328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083618342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000034 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 0.000000767 0.000000909 2 9 0.000000400 0.000001484 0.000001130 3 9 -0.000000795 0.000000172 -0.000000405 4 8 0.000000277 0.000000338 0.000000190 5 7 0.000000577 -0.000001129 0.000000566 6 7 0.000001028 -0.000000353 0.000000047 7 7 0.000002077 -0.000000884 0.000000536 8 7 0.000000000 0.000000248 -0.000000760 9 7 -0.000000236 -0.000002719 -0.000001792 10 6 0.000001719 -0.000001000 -0.000000546 11 6 0.000000860 -0.000000426 0.000000903 12 6 0.000001142 0.000000327 0.000000100 13 6 -0.000000354 0.000000403 0.000000356 14 6 0.000000201 0.000001196 0.000000335 15 6 -0.000001467 0.000000865 0.000000072 16 6 -0.000000572 0.000000712 0.000000832 17 6 0.000000050 0.000000648 0.000000528 18 6 -0.000000211 0.000000080 0.000000090 19 6 -0.000000240 -0.000002371 -0.000001249 20 6 -0.000000188 -0.000000544 -0.000000479 21 6 0.000000288 -0.000000702 -0.000000364 22 6 -0.000000092 -0.000001092 -0.000000711 23 6 0.000000064 -0.000001804 -0.000001064 24 6 -0.000000720 -0.000001418 -0.000001392 25 6 -0.000000318 -0.000000963 -0.000000703 26 6 0.000000038 0.000000987 0.000000230 27 6 -0.000000337 0.000000283 -0.000000043 28 6 -0.000001166 0.000000715 -0.000000037 29 6 -0.000000188 0.000001123 0.000000468 30 6 0.000000067 0.000001300 0.000000668 31 6 -0.000000211 0.000001089 0.000000415 32 1 0.000001500 -0.000001729 -0.000000277 33 1 0.000001178 0.000000307 0.000000541 34 1 -0.000000280 -0.000000630 0.000000126 35 1 -0.000000248 0.000001240 0.000000776 36 1 0.000000057 0.000000589 0.000000499 37 1 0.000000420 -0.000000433 0.000000091 38 1 0.000000351 -0.000001398 -0.000000610 39 1 -0.000000734 -0.000001867 -0.000001505 40 1 -0.000000624 -0.000000866 -0.000000875 41 1 -0.000000786 -0.000000031 -0.000000397 42 1 -0.000000528 0.000001196 0.000000477 43 1 0.000000037 0.000001864 0.000001069 44 1 0.000000643 0.000000576 0.000000833 45 1 0.000000938 0.000000232 0.000000252 46 1 -0.000001346 0.000000893 -0.000000171 47 1 -0.000001306 0.000001398 0.000000205 48 1 -0.000001173 0.000001323 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000181 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 4.96D-11 DEPred=-2.59D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00106 0.00261 0.00385 0.00528 0.00680 Eigenvalues --- 0.00870 0.00988 0.01347 0.01408 0.01603 Eigenvalues --- 0.01788 0.01836 0.01923 0.02011 0.02104 Eigenvalues --- 0.02154 0.02155 0.02170 0.02198 0.02211 Eigenvalues --- 0.02214 0.02218 0.02229 0.02246 0.02262 Eigenvalues --- 0.02266 0.02295 0.02311 0.02421 0.02479 Eigenvalues --- 0.02653 0.03069 0.03804 0.04359 0.05015 Eigenvalues --- 0.05077 0.05227 0.05387 0.05559 0.05658 Eigenvalues --- 0.05787 0.06255 0.06315 0.07003 0.07222 Eigenvalues --- 0.08151 0.08497 0.08973 0.09455 0.12399 Eigenvalues --- 0.13929 0.15066 0.15323 0.15544 0.15783 Eigenvalues --- 0.15849 0.15997 0.16000 0.16002 0.16006 Eigenvalues --- 0.16009 0.16040 0.16071 0.17622 0.17912 Eigenvalues --- 0.18928 0.19001 0.19562 0.21965 0.22090 Eigenvalues --- 0.22312 0.22946 0.23222 0.23606 0.24321 Eigenvalues --- 0.24355 0.24646 0.24970 0.24985 0.25134 Eigenvalues --- 0.25374 0.25763 0.26153 0.26878 0.27851 Eigenvalues --- 0.28891 0.29661 0.30349 0.31324 0.31735 Eigenvalues --- 0.33276 0.33789 0.34132 0.34574 0.34605 Eigenvalues --- 0.34662 0.34843 0.35016 0.35347 0.35492 Eigenvalues --- 0.35521 0.35551 0.35571 0.35647 0.35778 Eigenvalues --- 0.35810 0.35903 0.36209 0.36645 0.36845 Eigenvalues --- 0.38587 0.39217 0.41130 0.42283 0.43012 Eigenvalues --- 0.43217 0.44441 0.45548 0.45940 0.46778 Eigenvalues --- 0.46841 0.47010 0.47668 0.47769 0.48044 Eigenvalues --- 0.48709 0.49137 0.51148 0.52364 0.52956 Eigenvalues --- 0.53333 0.54271 0.54643 0.56074 0.59965 Eigenvalues --- 0.64371 0.68394 1.28798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.73173113D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06747 0.15111 0.25607 0.08572 0.43964 Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.528063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925975 6.672889 2 9 0 -2.016730 10.808379 2.836414 3 9 0 2.401845 9.484262 -0.008817 4 8 0 1.073548 8.395181 4.459983 5 7 0 1.118795 11.162732 5.088446 6 7 0 2.141134 10.899707 5.933399 7 7 0 2.716610 12.529644 4.474702 8 7 0 -0.509362 7.358206 6.484856 9 7 0 3.786675 4.284834 11.984551 10 6 0 3.070459 11.743900 5.526142 11 6 0 1.482699 12.129614 4.227290 12 6 0 -0.105874 10.394595 5.141455 13 6 0 -0.065421 9.168564 4.188091 14 6 0 -1.363906 8.315540 4.368356 15 6 0 -1.368310 7.099393 3.430988 16 6 0 -1.496642 7.856812 5.797017 17 6 0 -2.208042 7.236952 8.038233 18 6 0 -0.889387 7.009071 7.764266 19 6 0 2.996918 4.748040 11.272880 20 6 0 0.111145 6.432783 8.681739 21 6 0 -0.107150 6.404046 10.064318 22 6 0 0.833379 5.849620 10.917479 23 6 0 2.017878 5.320600 10.392511 24 6 0 2.251797 5.352517 9.013685 25 6 0 1.302025 5.905747 8.169084 26 6 0 0.056821 9.654380 2.746428 27 6 0 1.182320 9.332436 1.990230 28 6 0 1.304656 9.809490 0.695287 29 6 0 0.340836 10.608762 0.103117 30 6 0 -0.787646 10.936442 0.846314 31 6 0 -0.908123 10.458266 2.139707 32 1 0 4.035978 11.799269 6.008430 33 1 0 0.825709 12.505575 3.456218 34 1 0 0.919313 7.960264 5.317114 35 1 0 -2.220489 8.950644 4.131628 36 1 0 -2.756234 7.023448 8.943613 37 1 0 -1.010048 6.833120 10.484828 38 1 0 0.659241 5.832712 11.987171 39 1 0 3.171007 4.943611 8.610105 40 1 0 1.477343 5.927323 7.100006 41 1 0 1.958712 8.715604 2.422270 42 1 0 0.471860 10.964777 -0.911443 43 1 0 -1.573587 11.558390 0.434853 44 1 0 -0.944853 11.045776 4.893645 45 1 0 -0.215948 10.058798 6.173025 46 1 0 -0.485712 6.482542 3.612156 47 1 0 -2.261914 6.493579 3.598125 48 1 0 -1.360931 7.421086 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652289 4.243739 4.787551 0.000000 5 N 5.466596 3.876691 5.517751 2.838372 0.000000 6 N 5.977999 5.185315 6.114032 3.095698 1.352148 7 N 7.655797 5.296344 5.429123 4.449006 2.190467 8 N 2.553428 5.242803 7.427182 2.771467 4.367525 9 N 9.349801 12.646129 13.145063 8.993061 10.098482 10 C 7.255482 5.830037 6.015711 4.042062 2.082865 11 C 6.608500 3.990765 5.078122 3.763980 1.344945 12 C 4.094836 3.022549 5.800230 2.419318 1.446603 13 C 4.035056 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997878 5.891217 2.440475 3.845625 15 C 3.718701 3.811895 5.633288 2.949672 5.044163 16 C 1.734157 4.212768 7.180146 2.946757 4.274540 17 C 1.718465 6.312734 9.542351 4.991412 5.931343 18 C 2.540034 6.323716 8.796568 4.085670 5.333452 19 C 8.192887 11.534225 12.250004 7.963452 9.106198 20 C 3.986614 7.605362 9.491291 4.753993 6.024909 21 C 4.705210 8.676822 10.828242 6.063599 6.993378 22 C 6.079429 9.900305 11.621302 6.945273 7.892290 23 C 6.761656 10.172925 11.210314 6.748311 7.941786 24 C 6.292603 9.281457 9.924685 5.601989 7.102802 25 C 4.975588 7.967893 8.994078 4.472909 6.095884 26 C 5.262918 2.374748 3.622078 2.357030 2.981269 27 C 6.428711 3.623307 2.346590 2.643853 3.599023 28 C 7.598585 4.076004 1.343637 4.028228 4.600615 29 C 7.839988 3.615090 2.350487 4.941568 5.075984 30 C 6.918813 2.342551 3.607344 4.793814 4.656330 31 C 5.594976 1.355356 4.064570 3.683344 3.646880 32 H 8.051891 6.904986 6.651083 4.770901 3.124341 33 H 6.774418 3.368099 4.859939 4.238433 2.133846 34 H 4.139536 4.783929 5.734632 0.973454 3.216812 35 H 2.846543 2.273824 6.228483 3.356641 4.118210 36 H 2.454835 7.222912 10.621082 6.054075 6.856517 37 H 4.433100 8.678384 11.348399 6.563548 7.238677 38 H 6.778873 10.754276 12.659946 7.962190 8.729989 39 H 7.115261 9.728496 9.772151 5.791043 7.435800 40 H 4.914253 7.362844 8.002618 3.636357 5.620003 41 H 6.572549 4.511692 2.587931 2.244652 3.715158 42 H 8.874291 4.501552 2.594514 5.984736 6.037912 43 H 7.356543 2.554679 4.505875 5.763236 5.390862 44 H 4.133845 2.331841 6.137821 3.359711 2.076118 45 H 3.536086 3.864927 6.737811 2.713841 2.043653 46 H 4.210919 4.653887 5.519036 2.609270 5.163144 47 H 3.469669 4.388373 6.610965 3.934996 5.954094 48 H 4.613227 3.479317 4.914870 3.342469 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457742 6.418051 0.000000 9 N 9.114867 11.203560 7.625497 0.000000 10 C 1.319911 1.359459 5.741825 9.892506 0.000000 11 C 2.203864 1.320521 5.641918 11.270492 2.087289 12 C 2.435438 3.601307 3.344725 9.965395 3.472420 13 C 3.303308 4.372494 2.957973 9.973678 4.272760 14 C 4.627373 5.866906 2.475137 10.039000 5.723435 15 C 5.746359 6.874848 3.182905 10.375888 6.757498 16 C 4.744600 6.429259 1.302479 8.885834 6.003435 17 C 6.063120 8.059996 2.305037 7.760481 7.381446 18 C 5.260531 7.368933 1.379567 6.862786 6.565682 19 C 8.190570 10.336690 6.483221 1.159634 9.053865 20 C 5.623845 7.852345 2.463277 5.388114 6.850058 21 C 6.506170 8.760159 3.726224 4.831173 7.694562 22 C 7.214891 9.469881 4.871031 3.508441 8.295395 23 C 7.143201 9.353021 5.080212 2.595389 8.127008 24 C 6.346001 8.504680 4.247560 3.510248 7.326864 25 C 5.535525 7.715278 2.868342 4.833077 6.648047 26 C 4.006493 4.281186 4.423666 11.317543 4.601621 27 C 4.350201 4.329987 5.192401 11.495539 4.677916 28 C 5.415357 4.865885 6.543589 12.811313 5.495195 29 C 6.108839 5.333372 7.212180 13.893681 6.176454 30 C 5.870054 5.289925 6.683888 13.756039 6.118640 31 C 4.887222 4.783461 5.352541 12.532891 5.380512 32 H 2.098875 2.150930 6.372608 9.604317 1.080692 33 H 3.231962 2.147882 6.119679 12.209848 3.147005 34 H 3.242372 4.981884 1.940930 8.135434 4.357410 35 H 5.105779 6.107527 3.316850 10.932713 6.143377 36 H 6.933324 8.957755 3.347534 7.717316 8.240881 37 H 6.868958 9.080748 4.065240 5.634845 8.084235 38 H 8.032348 10.272238 5.828228 3.489524 9.083007 39 H 6.610634 8.651932 4.887952 3.492839 7.467588 40 H 5.150359 7.212395 2.524447 5.647085 6.232787 41 H 4.139036 4.397021 4.943533 10.696280 4.476671 42 H 7.045748 6.041380 8.287061 14.896855 6.985861 43 H 6.668360 5.972396 7.441549 14.663988 6.893679 44 H 3.259714 3.972869 4.039774 10.880195 4.124337 45 H 2.514037 4.193957 2.734324 9.117757 3.749466 46 H 5.639135 6.896833 3.003290 9.652990 6.632615 47 H 6.652390 7.873257 3.486006 10.573369 7.727698 48 H 6.077910 6.861596 4.185706 11.333297 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836563 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967211 2.521453 1.506361 2.487618 17 C 7.216854 4.772959 4.810981 3.917131 4.685165 18 C 6.660102 4.353712 4.258093 3.669365 4.360599 19 C 10.316048 8.894115 8.894560 8.911583 9.277896 20 C 7.360513 5.317581 5.263891 4.932122 5.495775 21 C 8.329504 6.337118 6.494177 6.138178 6.787863 22 C 9.198835 7.409551 7.556977 7.334838 7.902969 23 C 9.201035 7.604561 7.592219 7.529713 7.943121 24 C 8.332475 6.780511 6.574045 6.590288 6.879190 25 C 7.369322 5.594504 5.325804 5.230662 5.568216 26 C 3.217586 2.512080 1.526222 2.538033 3.004594 27 C 3.594283 3.566209 2.532648 3.629439 3.683474 28 C 4.229625 4.701102 3.806255 4.779596 4.687583 29 C 4.541547 5.062635 4.350429 5.133934 5.129482 30 C 4.243716 4.382539 3.848957 4.427863 4.662687 31 C 3.587121 3.107756 2.563075 3.125042 3.627838 32 H 3.130627 4.458665 5.201511 6.632115 7.611726 33 H 1.080525 2.857291 3.530637 4.814852 5.834481 34 H 4.346101 2.647231 1.924677 2.497889 3.087359 35 H 4.881455 2.752515 2.166793 1.092306 2.155049 36 H 8.141571 5.731094 5.870007 4.953893 5.685168 37 H 8.568747 6.484849 6.782000 6.303493 7.067950 38 H 10.027204 8.261962 8.513442 8.264618 8.883902 39 H 8.584759 7.244495 6.919458 7.065959 7.216373 40 H 6.835272 5.128257 4.622230 4.608491 4.788860 41 H 3.891035 3.804668 2.724043 3.871316 3.833891 42 H 5.365186 6.107083 5.433258 6.185852 6.097879 43 H 4.904055 5.065640 4.698152 5.102204 5.376023 44 H 2.740755 1.090564 2.189779 2.811711 4.229967 45 H 3.310523 1.090418 2.180628 2.759273 4.195805 46 H 6.011860 4.217487 2.779039 2.168628 1.091927 47 H 6.795797 4.716810 3.511151 2.172376 1.092462 48 H 5.800216 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400001 22 C 5.973019 4.411915 3.775580 2.453709 2.420792 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537982 4.938903 3.764605 2.454498 2.420651 25 C 4.155225 3.756302 2.486662 3.721089 1.399564 26 C 3.866600 6.243137 5.750798 10.267266 6.753485 27 C 4.883229 7.243200 6.559687 10.510807 7.371004 28 C 6.139044 8.536735 7.913699 11.847680 8.752716 29 C 6.585594 8.990659 8.553622 12.890557 9.543811 30 C 5.873351 8.211421 7.955668 12.701674 9.082106 31 C 4.526569 6.845382 6.597952 11.457351 7.748652 32 H 6.796878 7.995162 7.091416 8.860808 7.165896 33 H 5.699443 7.612942 7.191133 11.224692 8.043350 34 H 2.465329 4.208089 3.188216 7.078558 3.782465 35 H 2.119893 4.265965 4.328695 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875425 4.633396 2.675617 3.403750 40 H 3.776942 4.022121 2.685671 4.594855 2.150317 41 H 4.905701 7.147537 6.289741 9.754627 6.914169 42 H 7.651005 10.058590 9.631642 13.909762 10.615942 43 H 6.516165 8.768622 8.653597 13.591660 9.855014 44 H 3.360066 5.098158 4.953638 9.792532 6.061723 45 H 2.574938 3.925590 3.505197 8.033380 4.421383 46 H 2.772041 4.808920 4.204784 8.592084 5.104840 47 H 2.697993 4.502229 4.416593 9.465944 5.610548 48 H 3.440249 5.717166 5.413432 10.251431 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046841 9.004998 7.912172 6.708799 27 C 8.684993 9.588929 9.348333 8.143247 7.066454 28 C 10.068216 10.972506 10.709574 9.484589 8.431895 29 C 10.821546 11.825501 11.689687 10.520367 9.386270 30 C 10.294526 11.398765 11.425345 10.350091 9.126750 31 C 8.937433 10.065870 10.152136 9.127176 7.871694 32 H 7.919859 8.351870 8.078741 7.333177 6.846643 33 H 9.042448 9.998611 10.057699 9.169810 8.123775 34 H 5.100136 5.985508 5.825319 4.715984 3.535710 35 H 6.793245 8.061653 8.386873 7.535406 6.162837 36 H 2.942326 4.261378 5.271730 5.279895 4.280026 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035974 8.663389 7.405607 6.430583 42 H 11.899699 12.892592 12.728955 11.540095 10.427796 43 H 11.020176 12.176576 12.286725 11.258010 10.001992 44 H 6.998804 8.151609 8.473072 7.720524 6.495911 45 H 5.339589 6.428695 6.726408 6.025629 4.851426 46 H 6.463734 7.450392 7.320607 6.160149 4.928924 47 H 6.816353 7.972984 8.115183 7.141702 5.825880 48 H 7.845056 8.947102 8.939454 7.825692 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574486 5.511312 6.296732 7.067115 7.117532 33 H 3.037154 3.513560 3.888574 3.882820 3.446258 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053577 4.097525 36 H 7.296588 8.318243 9.606651 10.029990 9.206145 37 H 8.305454 9.122020 10.490555 11.129254 10.477961 38 H 10.017954 10.604741 11.989077 12.811823 12.339377 39 H 8.140775 8.187760 9.476518 10.605313 10.576455 40 H 5.904446 6.147491 7.491426 8.494939 8.326470 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747704 3.986253 4.920864 4.979271 4.051858 45 H 3.461145 4.469734 5.690343 6.120151 5.428714 46 H 3.332325 3.678977 4.773062 5.479255 5.251501 47 H 4.011556 4.744173 5.669405 5.993673 5.430005 48 H 2.669587 3.206080 3.958826 4.274834 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419458 0.000000 33 H 2.988453 4.161548 0.000000 34 H 4.435701 4.992943 4.912387 0.000000 35 H 2.821874 7.126039 4.730014 3.499226 0.000000 36 H 7.842616 8.806697 8.543743 5.247739 5.211172 37 H 9.099072 8.376345 9.216730 5.630112 6.805309 38 H 10.992040 9.096566 10.831989 7.005982 8.928825 39 H 9.429569 7.383559 9.447025 5.001411 8.073494 40 H 7.129127 6.497530 7.548193 2.760970 5.623673 41 H 3.366816 5.165711 4.088597 3.167177 4.521379 42 H 3.386801 7.828407 4.644968 6.929807 6.061191 43 H 2.135332 7.911384 3.972711 6.557250 4.570007 44 H 2.816148 5.159377 2.707785 3.629713 2.568559 45 H 4.111731 4.597304 3.801684 2.534807 3.068141 46 H 4.260624 7.379390 6.166123 2.657939 3.061181 47 H 4.436042 8.580406 6.760004 3.902088 2.514659 48 H 3.080704 7.836366 5.637046 3.751638 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336822 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795574 10.074077 7.347577 5.466941 42 H 11.093998 12.212356 13.883352 11.584459 9.516841 43 H 9.714080 11.119701 13.085296 11.536950 9.243449 44 H 5.988528 7.000861 8.948032 8.245531 6.077304 45 H 4.831414 5.443092 7.240861 6.601209 4.560221 46 H 5.819990 6.901555 8.477858 6.381175 4.040663 47 H 5.394382 7.007791 8.907637 7.552415 5.154208 48 H 6.715050 8.126552 9.938008 8.087103 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976009 4.531987 0.000000 45 H 4.538885 7.175204 6.084289 1.772636 0.000000 46 H 3.518182 6.439746 6.086293 4.761946 4.406862 47 H 4.912607 6.913850 6.011022 4.912791 4.850451 48 H 3.563290 5.176653 4.579744 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509364943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084832837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000004 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3420 908. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 0.000001151 0.000000712 2 9 0.000000321 0.000001553 0.000001046 3 9 -0.000000985 0.000000253 -0.000000275 4 8 -0.000000377 -0.000000108 -0.000000262 5 7 0.000000945 -0.000000389 0.000000524 6 7 0.000001143 -0.000000807 -0.000000035 7 7 0.000001558 -0.000000820 0.000000220 8 7 -0.000000244 0.000000289 -0.000000148 9 7 -0.000000330 -0.000002742 -0.000001714 10 6 0.000001297 -0.000001133 0.000000018 11 6 0.000001328 -0.000000253 0.000000462 12 6 0.000000819 0.000000226 0.000000426 13 6 0.000000005 0.000000396 0.000000279 14 6 -0.000000316 0.000000916 0.000000395 15 6 -0.000001078 0.000001080 0.000000123 16 6 -0.000000153 0.000000660 0.000000280 17 6 0.000000022 0.000000589 0.000000363 18 6 -0.000000130 0.000000009 0.000000078 19 6 -0.000000018 -0.000002345 -0.000001345 20 6 -0.000000092 -0.000000571 -0.000000318 21 6 0.000000264 -0.000000767 -0.000000340 22 6 0.000000169 -0.000001290 -0.000000740 23 6 -0.000000209 -0.000001696 -0.000001070 24 6 -0.000000541 -0.000001485 -0.000001109 25 6 -0.000000422 -0.000000956 -0.000000705 26 6 -0.000000183 0.000000674 0.000000322 27 6 -0.000000535 0.000000324 0.000000000 28 6 -0.000000557 0.000000502 -0.000000047 29 6 -0.000000419 0.000001115 0.000000464 30 6 -0.000000055 0.000001405 0.000000722 31 6 0.000000047 0.000001122 0.000000712 32 1 0.000001504 -0.000001661 -0.000000240 33 1 0.000001175 0.000000203 0.000000607 34 1 -0.000000228 -0.000000185 -0.000000290 35 1 -0.000000154 0.000001329 0.000000724 36 1 0.000000203 0.000000612 0.000000464 37 1 0.000000451 -0.000000439 -0.000000006 38 1 0.000000422 -0.000001463 -0.000000617 39 1 -0.000000748 -0.000001825 -0.000001414 40 1 -0.000000696 -0.000000800 -0.000000842 41 1 -0.000000668 -0.000000101 -0.000000359 42 1 -0.000000497 0.000001227 0.000000455 43 1 0.000000076 0.000001849 0.000001071 44 1 0.000000858 0.000000704 0.000000791 45 1 0.000000854 0.000000104 0.000000417 46 1 -0.000001360 0.000000768 -0.000000207 47 1 -0.000001352 0.000001438 0.000000222 48 1 -0.000001209 0.000001337 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002742 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000137 RMS 0.000000041 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -9.09D-13 DEPred=-2.53D-11 R= 3.60D-02 Trust test= 3.60D-02 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00001 0.00019 0.00244 0.00337 0.00551 Eigenvalues --- 0.00750 0.00894 0.01013 0.01328 0.01422 Eigenvalues --- 0.01688 0.01769 0.01840 0.01938 0.01999 Eigenvalues --- 0.02089 0.02111 0.02154 0.02168 0.02175 Eigenvalues --- 0.02201 0.02210 0.02217 0.02228 0.02245 Eigenvalues --- 0.02261 0.02277 0.02293 0.02425 0.02478 Eigenvalues --- 0.02526 0.02856 0.03282 0.03649 0.04476 Eigenvalues --- 0.04620 0.04946 0.05265 0.05477 0.05537 Eigenvalues --- 0.05691 0.05973 0.06122 0.06906 0.07169 Eigenvalues --- 0.07726 0.08140 0.08528 0.09500 0.11814 Eigenvalues --- 0.13086 0.14151 0.14714 0.15427 0.15566 Eigenvalues --- 0.15812 0.15983 0.15997 0.16001 0.16008 Eigenvalues --- 0.16022 0.16041 0.16082 0.16268 0.17682 Eigenvalues --- 0.18460 0.18612 0.20592 0.21643 0.21760 Eigenvalues --- 0.22141 0.22681 0.22940 0.23354 0.24030 Eigenvalues --- 0.24241 0.24632 0.24767 0.24893 0.25073 Eigenvalues --- 0.25217 0.25506 0.25973 0.26305 0.27260 Eigenvalues --- 0.27975 0.29180 0.30222 0.30763 0.31354 Eigenvalues --- 0.31725 0.33205 0.34080 0.34300 0.34591 Eigenvalues --- 0.34630 0.34744 0.34823 0.35341 0.35350 Eigenvalues --- 0.35482 0.35533 0.35554 0.35567 0.35630 Eigenvalues --- 0.35829 0.35919 0.36067 0.36534 0.37086 Eigenvalues --- 0.37632 0.39028 0.40006 0.42267 0.42370 Eigenvalues --- 0.43395 0.43490 0.44329 0.45847 0.46099 Eigenvalues --- 0.46280 0.46898 0.47317 0.47754 0.48063 Eigenvalues --- 0.48351 0.48917 0.50083 0.51573 0.52828 Eigenvalues --- 0.53440 0.53950 0.55009 0.56099 0.59885 Eigenvalues --- 0.64783 0.67797 1.29383 Eigenvalue 1 is 8.14D-06 Eigenvector: D18 D19 D17 D32 D30 1 0.27341 0.26924 0.23220 0.22746 0.21636 D31 D13 D12 D38 D36 1 0.21382 -0.21182 -0.21109 0.19566 0.18457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.80857856D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13075 0.05811 0.14250 0.51290 0.15574 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00001 0.00001 -3.10864 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 -0.00001 -0.00001 3.10728 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.810373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925964 6.672886 2 9 0 -2.016728 10.808383 2.836421 3 9 0 2.401841 9.484267 -0.008820 4 8 0 1.073548 8.395172 4.459977 5 7 0 1.118800 11.162727 5.088444 6 7 0 2.141140 10.899709 5.933397 7 7 0 2.716612 12.529640 4.474692 8 7 0 -0.509364 7.358204 6.484857 9 7 0 3.786676 4.284850 11.984561 10 6 0 3.070463 11.743902 5.526136 11 6 0 1.482700 12.129607 4.227285 12 6 0 -0.105870 10.394588 5.141456 13 6 0 -0.065420 9.168559 4.188090 14 6 0 -1.363907 8.315536 4.368356 15 6 0 -1.368311 7.099389 3.430988 16 6 0 -1.496643 7.856807 5.797016 17 6 0 -2.208046 7.236942 8.038230 18 6 0 -0.889391 7.009064 7.764265 19 6 0 2.996920 4.748053 11.272886 20 6 0 0.111142 6.432779 8.681739 21 6 0 -0.107152 6.404050 10.064318 22 6 0 0.833380 5.849630 10.917481 23 6 0 2.017878 5.320607 10.392514 24 6 0 2.251794 5.352515 9.013687 25 6 0 1.302022 5.905740 8.169084 26 6 0 0.056820 9.654379 2.746428 27 6 0 1.182316 9.332433 1.990226 28 6 0 1.304652 9.809495 0.695287 29 6 0 0.340837 10.608778 0.103123 30 6 0 -0.787643 10.936456 0.846323 31 6 0 -0.908122 10.458270 2.139712 32 1 0 4.035982 11.799278 6.008422 33 1 0 0.825709 12.505563 3.456210 34 1 0 0.919315 7.960257 5.317109 35 1 0 -2.220490 8.950639 4.131628 36 1 0 -2.756238 7.023433 8.943610 37 1 0 -1.010048 6.833125 10.484828 38 1 0 0.659243 5.832728 11.987174 39 1 0 3.171004 4.943608 8.610108 40 1 0 1.477337 5.927311 7.100006 41 1 0 1.958705 8.715594 2.422261 42 1 0 0.471863 10.964801 -0.911433 43 1 0 -1.573580 11.558413 0.434868 44 1 0 -0.944848 11.045769 4.893645 45 1 0 -0.215943 10.058795 6.173027 46 1 0 -0.485716 6.482535 3.612158 47 1 0 -2.261918 6.493578 3.598120 48 1 0 -1.360928 7.421082 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652294 4.243740 4.787551 0.000000 5 N 5.466606 3.876687 5.517746 2.838376 0.000000 6 N 5.978015 5.185313 6.114033 3.095711 1.352148 7 N 7.655808 5.296335 5.429112 4.449012 2.190467 8 N 2.553428 5.242802 7.427187 2.771470 4.367526 9 N 9.349801 12.646123 13.145071 8.993062 10.098474 10 C 7.255496 5.830032 6.015708 4.042074 2.082865 11 C 6.608507 3.990756 5.078113 3.763982 1.344945 12 C 4.094843 3.022548 5.800228 2.419319 1.446604 13 C 4.035060 2.885071 4.878638 1.403317 2.487915 14 C 2.848250 2.997880 5.891219 2.440476 3.845628 15 C 3.718698 3.811901 5.633291 2.949669 5.044164 16 C 1.734157 4.212768 7.180149 2.946759 4.274543 17 C 1.718465 6.312735 9.542356 4.991418 5.931352 18 C 2.540033 6.323715 8.796573 4.085675 5.333457 19 C 8.192887 11.534219 12.250010 7.963451 9.106190 20 C 3.986614 7.605359 9.491297 4.753997 6.024911 21 C 4.705209 8.676816 10.828246 6.063601 6.993375 22 C 6.079428 9.900298 11.621305 6.945274 7.892284 23 C 6.761655 10.172919 11.210319 6.748311 7.941780 24 C 6.292602 9.281454 9.924693 5.601990 7.102800 25 C 4.975587 7.967892 8.994086 4.472912 6.095886 26 C 5.262920 2.374748 3.622079 2.357030 2.981266 27 C 6.428713 3.623307 2.346590 2.643853 3.599022 28 C 7.598587 4.076003 1.343638 4.028227 4.600609 29 C 7.839992 3.615090 2.350487 4.941568 5.075974 30 C 6.918816 2.342550 3.607344 4.793814 4.656319 31 C 5.594978 1.355356 4.064570 3.683344 3.646874 32 H 8.051908 6.904981 6.651082 4.770915 3.124341 33 H 6.774422 3.368087 4.859924 4.238430 2.133846 34 H 4.139542 4.783930 5.734633 0.973454 3.216814 35 H 2.846543 2.273828 6.228484 3.356642 4.118214 36 H 2.454836 7.222914 10.621087 6.054080 6.856528 37 H 4.433100 8.678376 11.348400 6.563550 7.238674 38 H 6.778873 10.754267 12.659947 7.962189 8.729981 39 H 7.115260 9.728495 9.772161 5.791045 7.435799 40 H 4.914251 7.362847 8.002629 3.636363 5.620010 41 H 6.572551 4.511692 2.587931 2.244652 3.715162 42 H 8.874295 4.501551 2.594514 5.984736 6.037899 43 H 7.356547 2.554678 4.505875 5.763236 5.390848 44 H 4.133851 2.331834 6.137815 3.359710 2.076118 45 H 3.536098 3.864926 6.737812 2.713847 2.043654 46 H 4.210914 4.653894 5.519046 2.609269 5.163147 47 H 3.469666 4.388376 6.610967 3.934995 5.954096 48 H 4.613227 3.479326 4.914870 3.342461 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457751 6.418056 0.000000 9 N 9.114863 11.203559 7.625497 0.000000 10 C 1.319911 1.359459 5.741834 9.892506 0.000000 11 C 2.203863 1.320521 5.641919 11.270486 2.087288 12 C 2.435441 3.601309 3.344722 9.965384 3.472422 13 C 3.303315 4.372495 2.957973 9.973675 4.272765 14 C 4.627382 5.866908 2.475137 10.038999 5.723441 15 C 5.746367 6.874848 3.182906 10.375892 6.757504 16 C 4.744609 6.429263 1.302478 8.885833 6.003444 17 C 6.063136 8.060008 2.305037 7.760481 7.381461 18 C 5.260543 7.368942 1.379567 6.862786 6.565696 19 C 8.190566 10.336688 6.483220 1.159634 9.053864 20 C 5.623854 7.852352 2.463277 5.388114 6.850069 21 C 6.506172 8.760161 3.726222 4.831173 7.694567 22 C 7.214890 9.469881 4.871028 3.508440 8.295396 23 C 7.143199 9.353021 5.080210 2.595390 8.127010 24 C 6.346006 8.504684 4.247560 3.510251 7.326872 25 C 5.535535 7.715287 2.868343 4.833079 6.648060 26 C 4.006496 4.281181 4.423667 11.317542 4.601622 27 C 4.350206 4.329984 5.192404 11.495543 4.677920 28 C 5.415356 4.865873 6.543593 12.811317 5.495191 29 C 6.108832 5.333351 7.212184 13.893683 6.176442 30 C 5.870046 5.289905 6.683890 13.756038 6.118627 31 C 4.887220 4.783451 5.352541 12.532888 5.380507 32 H 2.098875 2.150929 6.372621 9.604322 1.080692 33 H 3.231962 2.147882 6.119676 12.209840 3.147004 34 H 3.242383 4.981888 1.940934 8.135434 4.357419 35 H 5.105788 6.107530 3.316850 10.932712 6.143383 36 H 6.933341 8.957770 3.347534 7.717314 8.240898 37 H 6.868960 9.080750 4.065238 5.634844 8.084240 38 H 8.032343 10.272234 5.828226 3.489522 9.083005 39 H 6.610639 8.651938 4.887952 3.492842 7.467597 40 H 5.150374 7.212408 2.524449 5.647087 6.232804 41 H 4.139048 4.397026 4.943537 10.696286 4.476683 42 H 7.045738 6.041354 8.287065 14.896858 6.985843 43 H 6.668348 5.972371 7.441551 14.663985 6.893660 44 H 3.259715 3.972868 4.039769 10.880185 4.124337 45 H 2.514040 4.193959 2.734324 9.117748 3.749468 46 H 5.639145 6.896837 3.003290 9.652993 6.632625 47 H 6.652400 7.873257 3.486011 10.573379 7.727705 48 H 6.077915 6.861592 4.185706 11.333298 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341560 1.553606 0.000000 14 C 4.761325 2.550059 1.564036 0.000000 15 C 5.836562 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967211 2.521454 1.506361 2.487618 17 C 7.216862 4.772963 4.810984 3.917131 4.685164 18 C 6.660106 4.353712 4.258095 3.669365 4.360598 19 C 10.316041 8.894105 8.894556 8.911582 9.277898 20 C 7.360516 5.317577 5.263891 4.932121 5.495775 21 C 8.329502 6.337110 6.494174 6.138175 6.787863 22 C 9.198830 7.409541 7.556973 7.334835 7.902970 23 C 9.201030 7.604551 7.592215 7.529711 7.943122 24 C 8.332475 6.780505 6.574044 6.590287 6.879191 25 C 7.369325 5.594501 5.325805 5.230662 5.568216 26 C 3.217581 2.512079 1.526222 2.538034 3.004596 27 C 3.594279 3.566209 2.532648 3.629439 3.683473 28 C 4.229614 4.701099 3.806255 4.779598 4.687587 29 C 4.541529 5.062631 4.350429 5.133938 5.129491 30 C 4.243697 4.382534 3.848957 4.427868 4.662698 31 C 3.587110 3.107754 2.563075 3.125044 3.627843 32 H 3.130626 4.458668 5.201518 6.632124 7.611735 33 H 1.080525 2.857290 3.530632 4.814847 5.834473 34 H 4.346102 2.647230 1.924676 2.497890 3.087358 35 H 4.881456 2.752519 2.166796 1.092306 2.155048 36 H 8.141581 5.731101 5.870011 4.953894 5.685166 37 H 8.568743 6.484842 6.781996 6.303490 7.067949 38 H 10.027196 8.261950 8.513437 8.264615 8.883903 39 H 8.584760 7.244490 6.919457 7.065959 7.216374 40 H 6.835279 5.128258 4.622233 4.608492 4.788860 41 H 3.891038 3.804670 2.724044 3.871315 3.833887 42 H 5.365164 6.107077 5.433259 6.185857 6.097891 43 H 4.904033 5.065633 4.698152 5.102209 5.376036 44 H 2.740754 1.090564 2.189775 2.811709 4.229964 45 H 3.310523 1.090418 2.180631 2.759277 4.195809 46 H 6.011861 4.217488 2.779041 2.168628 1.091927 47 H 6.795796 4.716812 3.511152 2.172376 1.092462 48 H 5.800211 4.242994 2.824062 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614321 5.703157 0.000000 20 C 3.596450 2.537601 1.474764 4.228482 0.000000 21 C 4.717102 3.035210 2.503634 3.719977 1.400000 22 C 5.973017 4.411915 3.775579 2.453710 2.420792 23 C 6.316864 5.203213 4.267410 1.435757 2.792726 24 C 5.537981 4.938903 3.764605 2.454499 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399564 26 C 3.866601 6.243140 5.750800 10.267264 6.753486 27 C 4.883231 7.243203 6.559690 10.510809 7.371008 28 C 6.139046 8.536739 7.913703 11.847682 8.752720 29 C 6.585598 8.990663 8.553625 12.890558 9.543814 30 C 5.873353 8.211424 7.955670 12.701671 9.082107 31 C 4.526570 6.845384 6.597952 11.457347 7.748651 32 H 6.796889 7.995181 7.091434 8.860812 7.165912 33 H 5.699441 7.612947 7.191134 11.224684 8.043349 34 H 2.465333 4.208097 3.188222 7.078558 3.782469 35 H 2.119892 4.265965 4.328695 9.791868 5.699092 36 H 3.490293 1.079728 2.208208 6.610727 2.939272 37 H 4.822891 2.753925 2.728914 4.585233 2.160665 38 H 6.860233 5.078122 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633397 2.675619 3.403751 40 H 3.776943 4.022120 2.685671 4.594856 2.150318 41 H 4.905703 7.147541 6.289746 9.754631 6.914174 42 H 7.651009 10.058595 9.631646 13.909763 10.615946 43 H 6.516168 8.768625 8.653598 13.591656 9.855014 44 H 3.360064 5.098162 4.953638 9.792521 6.061720 45 H 2.574942 3.925598 3.505201 8.033370 4.421382 46 H 2.772040 4.808916 4.204781 8.592086 5.104838 47 H 2.697996 4.502229 4.416596 9.465953 5.610552 48 H 3.440249 5.717165 5.413432 10.251431 6.539519 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788631 2.408001 1.386175 0.000000 26 C 8.008935 9.046838 9.004996 7.912173 6.708802 27 C 8.684993 9.588929 9.348334 8.143251 7.066459 28 C 10.068217 10.972506 10.709576 9.484594 8.431901 29 C 10.821545 11.825500 11.689687 10.520371 9.386276 30 C 10.294523 11.398760 11.425343 10.350092 9.126753 31 C 8.937429 10.065865 10.152133 9.127176 7.871696 32 H 7.919870 8.351876 8.078749 7.333191 6.846662 33 H 9.042443 9.998604 10.057692 9.169807 8.123775 34 H 5.100138 5.985508 5.825318 4.715984 3.535713 35 H 6.793241 8.061649 8.386870 7.535405 6.162837 36 H 2.942326 4.261378 5.271729 5.279893 4.280023 37 H 1.084508 2.133701 3.385937 3.872477 3.401232 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246941 9.035977 8.663392 7.405612 6.430590 42 H 11.899698 12.892591 12.728955 11.540100 10.427802 43 H 11.020172 12.176570 12.286721 11.258010 10.001995 44 H 6.998796 8.151599 8.473062 7.720518 6.495908 45 H 5.339583 6.428686 6.726400 6.025624 4.851425 46 H 6.463733 7.450392 7.320607 6.160148 4.928923 47 H 6.816358 7.972991 8.115189 7.141708 5.825884 48 H 7.845055 8.947102 8.939453 7.825691 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574489 5.511318 6.296729 7.067103 7.117519 33 H 3.037142 3.513550 3.888556 3.882794 3.446232 34 H 3.197240 3.608349 4.992936 5.876644 5.635547 35 H 2.756841 4.038620 4.997270 5.053580 4.097529 36 H 7.296591 8.318247 9.606654 10.029994 9.206148 37 H 8.305451 9.122020 10.490554 11.129251 10.477955 38 H 10.017950 10.604740 11.989076 12.811819 12.339371 39 H 8.140777 8.187765 9.476524 10.605319 10.576458 40 H 5.904452 6.147499 7.491436 8.494948 8.326477 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162606 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747698 3.986249 4.920857 4.979262 4.051848 45 H 3.461146 4.469737 5.690342 6.120149 5.428711 46 H 3.332331 3.678983 4.773072 5.479270 5.251515 47 H 4.011557 4.744172 5.669407 5.993681 5.430013 48 H 2.669587 3.206075 3.958827 4.274844 3.880815 31 32 33 34 35 31 C 0.000000 32 H 6.419454 0.000000 33 H 2.988436 4.161547 0.000000 34 H 4.435701 4.992956 4.912384 0.000000 35 H 2.821877 7.126047 4.730011 3.499228 0.000000 36 H 7.842618 8.806718 8.543749 5.247746 5.211173 37 H 9.099067 8.376354 9.216725 5.630114 6.805306 38 H 10.992033 9.096568 10.831980 7.005982 8.928821 39 H 9.429570 7.383574 9.447023 5.001412 8.073493 40 H 7.129132 6.497554 7.548196 2.760975 5.623674 41 H 3.366816 5.165726 4.088593 3.167177 4.521378 42 H 3.386801 7.828390 4.644939 6.929808 6.061194 43 H 2.135332 7.911366 3.972681 6.557250 4.570012 44 H 2.816141 5.159377 2.707783 3.629712 2.568560 45 H 4.111730 4.597308 3.801684 2.534811 3.068148 46 H 4.260633 7.379403 6.166119 2.657938 3.061181 47 H 4.436045 8.580416 6.759996 3.902091 2.514656 48 H 3.080711 7.836370 5.637036 3.751633 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290397 4.956415 4.301634 0.000000 40 H 4.745895 4.297046 4.956070 2.473173 0.000000 41 H 8.223265 8.795576 10.074079 7.347584 5.466950 42 H 11.094003 12.212353 13.883348 11.584467 9.516851 43 H 9.714083 11.119694 13.085288 11.536952 9.243456 44 H 5.988534 7.000853 8.948020 8.245526 6.077304 45 H 4.831424 5.443085 7.240850 6.601206 4.560225 46 H 5.819985 6.901553 8.477858 6.381176 4.040661 47 H 5.394382 7.007796 8.907644 7.552421 5.154211 48 H 6.715050 8.126552 9.938008 8.087102 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468564 5.975998 4.531976 0.000000 45 H 4.538890 7.175200 6.084283 1.772636 0.000000 46 H 3.518182 6.439763 6.086309 4.761944 4.406866 47 H 4.912602 6.913861 6.011034 4.912789 4.850457 48 H 3.563279 5.176666 4.579762 4.426498 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506048430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081516275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000009 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 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 -0.000000015 0.000001388 0.000000636 2 9 0.000000095 0.000001563 0.000001226 3 9 -0.000001320 0.000000275 -0.000000073 4 8 -0.000000555 0.000000314 -0.000000155 5 7 0.000000849 -0.000000070 0.000000761 6 7 0.000000757 -0.000001248 -0.000000142 7 7 0.000000879 -0.000000749 0.000000618 8 7 -0.000000024 0.000000065 0.000000100 9 7 -0.000000009 -0.000002769 -0.000001652 10 6 0.000001646 -0.000001078 -0.000000213 11 6 0.000001505 -0.000000435 -0.000000189 12 6 0.000001137 0.000000971 0.000000063 13 6 -0.000000013 -0.000000313 0.000000242 14 6 -0.000000153 0.000001201 0.000000402 15 6 -0.000001030 0.000000773 0.000000064 16 6 -0.000000551 0.000000460 0.000000123 17 6 0.000000468 0.000000343 0.000000217 18 6 -0.000000063 0.000000268 0.000000065 19 6 -0.000000790 -0.000002221 -0.000001748 20 6 -0.000000017 -0.000000527 -0.000000546 21 6 0.000000385 -0.000000868 -0.000000146 22 6 0.000000243 -0.000001333 -0.000000798 23 6 0.000000264 -0.000001859 -0.000000820 24 6 -0.000000536 -0.000001497 -0.000000827 25 6 -0.000000617 -0.000000850 -0.000000631 26 6 -0.000000257 0.000000455 0.000000049 27 6 -0.000000724 0.000000472 0.000000340 28 6 -0.000000017 0.000000606 -0.000000524 29 6 -0.000000416 0.000000879 0.000000571 30 6 -0.000000279 0.000001450 0.000000742 31 6 0.000000445 0.000001335 0.000000701 32 1 0.000001592 -0.000001822 -0.000000136 33 1 0.000001206 0.000000176 0.000000768 34 1 -0.000000268 -0.000000316 -0.000000113 35 1 -0.000000049 0.000001556 0.000000681 36 1 0.000000100 0.000000678 0.000000360 37 1 0.000000449 -0.000000390 -0.000000068 38 1 0.000000454 -0.000001493 -0.000000697 39 1 -0.000000829 -0.000001816 -0.000001357 40 1 -0.000000723 -0.000000789 -0.000000796 41 1 -0.000000604 -0.000000037 -0.000000330 42 1 -0.000000456 0.000001174 0.000000381 43 1 0.000000026 0.000001710 0.000001053 44 1 0.000000812 0.000000831 0.000001009 45 1 0.000000946 -0.000000240 0.000000490 46 1 -0.000001420 0.000000841 -0.000000191 47 1 -0.000001295 0.000001510 0.000000292 48 1 -0.000001226 0.000001430 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002769 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000655 RMS 0.000000144 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -6.64D-11 DEPred=-3.81D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00003 0.00088 0.00280 0.00414 0.00576 Eigenvalues --- 0.00793 0.00801 0.01075 0.01459 0.01561 Eigenvalues --- 0.01765 0.01820 0.01851 0.01966 0.02032 Eigenvalues --- 0.02107 0.02151 0.02156 0.02181 0.02199 Eigenvalues --- 0.02210 0.02211 0.02229 0.02244 0.02259 Eigenvalues --- 0.02271 0.02294 0.02413 0.02453 0.02568 Eigenvalues --- 0.02624 0.02954 0.03072 0.04052 0.04473 Eigenvalues --- 0.04970 0.05147 0.05263 0.05473 0.05554 Eigenvalues --- 0.05736 0.06012 0.06280 0.06657 0.07394 Eigenvalues --- 0.08137 0.08371 0.08577 0.09412 0.11707 Eigenvalues --- 0.13430 0.13841 0.14112 0.15349 0.15638 Eigenvalues --- 0.15792 0.15983 0.15999 0.16002 0.16008 Eigenvalues --- 0.16011 0.16034 0.16079 0.16898 0.17476 Eigenvalues --- 0.18735 0.18885 0.19188 0.21251 0.22106 Eigenvalues --- 0.22356 0.22790 0.23071 0.23362 0.23846 Eigenvalues --- 0.24171 0.24570 0.24749 0.24997 0.25012 Eigenvalues --- 0.25101 0.25773 0.25923 0.26255 0.27060 Eigenvalues --- 0.27374 0.29547 0.30017 0.30863 0.31148 Eigenvalues --- 0.32918 0.33287 0.33835 0.34040 0.34544 Eigenvalues --- 0.34650 0.34714 0.34909 0.35305 0.35360 Eigenvalues --- 0.35502 0.35529 0.35559 0.35588 0.35653 Eigenvalues --- 0.35830 0.35941 0.36224 0.36409 0.36815 Eigenvalues --- 0.37478 0.38378 0.40650 0.42529 0.42886 Eigenvalues --- 0.43566 0.43968 0.44588 0.45790 0.45894 Eigenvalues --- 0.46214 0.46850 0.47453 0.47646 0.48012 Eigenvalues --- 0.48097 0.48601 0.50178 0.51636 0.52774 Eigenvalues --- 0.53431 0.53760 0.54605 0.55835 0.59641 Eigenvalues --- 0.64751 0.66823 1.29480 Eigenvalue 1 is 3.07D-05 Eigenvector: D32 D30 D38 D31 D36 1 -0.32034 -0.29533 -0.28307 -0.26945 -0.25806 D35 D37 D33 D34 D73 1 -0.24922 -0.23218 -0.22421 -0.19833 -0.15961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.22135034D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09254 0.60591 0.01070 0.12695 0.16390 Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00000 0.00001 0.00001 1.93029 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00001 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00001 1.94335 A28 1.92683 0.00000 0.00000 -0.00001 -0.00001 1.92682 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00001 0.00000 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 -0.00001 1.92178 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24635 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 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0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14274 0.00000 0.00000 0.00001 0.00001 3.14274 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.12823 0.00000 0.00000 0.00003 0.00003 3.12826 D3 0.00821 0.00000 0.00000 -0.00001 -0.00001 0.00820 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24440 0.00000 0.00000 0.00000 0.00001 1.24441 D6 -0.87052 0.00000 0.00000 0.00000 0.00001 -0.87052 D7 -2.97054 0.00000 0.00000 0.00001 0.00001 -2.97054 D8 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 -0.00001 -0.00001 3.08519 D10 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D11 3.14065 0.00000 0.00000 0.00001 0.00001 3.14065 D12 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D13 0.06792 0.00000 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0.00001 0.00001 0.00002 3.10730 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00001 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 -0.00001 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.603482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991746 7.925988 6.672874 2 9 0 -2.016724 10.808379 2.836434 3 9 0 2.401814 9.484245 -0.008847 4 8 0 1.073551 8.395169 4.459969 5 7 0 1.118783 11.162709 5.088490 6 7 0 2.141091 10.899670 5.933473 7 7 0 2.716635 12.529605 4.474803 8 7 0 -0.509361 7.358193 6.484828 9 7 0 3.786690 4.284882 11.984544 10 6 0 3.070440 11.743852 5.526250 11 6 0 1.482725 12.129594 4.227350 12 6 0 -0.105890 10.394577 5.141451 13 6 0 -0.065420 9.168548 4.188080 14 6 0 -1.363906 8.315524 4.368331 15 6 0 -1.368312 7.099381 3.430955 16 6 0 -1.496642 7.856794 5.796990 17 6 0 -2.208028 7.236986 8.038225 18 6 0 -0.889380 7.009079 7.764248 19 6 0 2.996935 4.748087 11.272870 20 6 0 0.111156 6.432799 8.681723 21 6 0 -0.107127 6.404097 10.064304 22 6 0 0.833405 5.849683 10.917467 23 6 0 2.017893 5.320637 10.392498 24 6 0 2.251797 5.352517 9.013669 25 6 0 1.302025 5.905738 8.169066 26 6 0 0.056822 9.654377 2.746423 27 6 0 1.182310 9.332425 1.990213 28 6 0 1.304637 9.809481 0.695269 29 6 0 0.340819 10.608767 0.103115 30 6 0 -0.787653 10.936452 0.846323 31 6 0 -0.908121 10.458271 2.139715 32 1 0 4.035942 11.799208 6.008573 33 1 0 0.825759 12.505569 3.456263 34 1 0 0.919315 7.960244 5.317094 35 1 0 -2.220488 8.950631 4.131606 36 1 0 -2.756216 7.023507 8.943614 37 1 0 -1.010019 6.833187 10.484813 38 1 0 0.659273 5.832798 11.987161 39 1 0 3.170997 4.943588 8.610085 40 1 0 1.477332 5.927287 7.099986 41 1 0 1.958698 8.715578 2.422240 42 1 0 0.471836 10.964783 -0.911446 43 1 0 -1.573593 11.558407 0.434869 44 1 0 -0.944860 11.045767 4.893630 45 1 0 -0.215992 10.058766 6.173013 46 1 0 -0.485716 6.482531 3.612123 47 1 0 -2.261917 6.493567 3.598090 48 1 0 -1.360933 7.421080 2.387141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896644 0.000000 3 F 8.727202 5.419634 0.000000 4 O 4.652281 4.243730 4.787555 0.000000 5 N 5.466543 3.876688 5.517813 2.838373 0.000000 6 N 5.977920 5.185307 6.114129 3.095704 1.352146 7 N 7.655745 5.296372 5.429222 4.448989 2.190467 8 N 2.553427 5.242777 7.427170 2.771459 4.367489 9 N 9.349796 12.646088 13.145063 8.993042 10.098405 10 C 7.255408 5.830048 6.015828 4.042054 2.082865 11 C 6.608463 3.990789 5.078185 3.763968 1.344946 12 C 4.094796 3.022519 5.800246 2.419324 1.446601 13 C 4.035040 2.885061 4.878638 1.403315 2.487922 14 C 2.848249 2.997867 5.891201 2.440479 3.845626 15 C 3.718717 3.811897 5.633264 2.949683 5.044175 16 C 1.734156 4.212746 7.180132 2.946755 4.274517 17 C 1.718465 6.312692 9.542336 4.991399 5.931265 18 C 2.540032 6.323681 8.796556 4.085658 5.333389 19 C 8.192882 11.534182 12.250000 7.963431 9.106118 20 C 3.986613 7.605325 9.491282 4.753978 6.024839 21 C 4.705207 8.676771 10.828226 6.063575 6.993280 22 C 6.079424 9.900252 11.621286 6.945247 7.892190 23 C 6.761652 10.172883 11.210308 6.748292 7.941707 24 C 6.292601 9.281429 9.924690 5.601980 7.102752 25 C 4.975587 7.967869 8.994082 4.472904 6.095841 26 C 5.262900 2.374745 3.622077 2.357028 2.981293 27 C 6.428695 3.623306 2.346589 2.643855 3.599069 28 C 7.598567 4.076005 1.343635 4.028230 4.600669 29 C 7.839964 3.615092 2.350486 4.941567 5.076027 30 C 6.918788 2.342554 3.607343 4.793812 4.656358 31 C 5.594952 1.355357 4.064568 3.683339 3.646896 32 H 8.051804 6.904997 6.651224 4.770893 3.124340 33 H 6.774401 3.368138 4.859973 4.238421 2.133847 34 H 4.139530 4.783918 5.734635 0.973454 3.216805 35 H 2.846538 2.273811 6.228465 3.356643 4.118209 36 H 2.454833 7.222863 10.621067 6.054060 6.856427 37 H 4.433096 8.678324 11.348375 6.563521 7.238568 38 H 6.778866 10.754216 12.659925 7.962160 8.729877 39 H 7.115258 9.728477 9.772164 5.791041 7.435770 40 H 4.914254 7.362836 8.002632 3.636368 5.619993 41 H 6.572537 4.511690 2.587931 2.244657 3.715212 42 H 8.874266 4.501555 2.594512 5.984736 6.037959 43 H 7.356517 2.554686 4.505873 5.763234 5.390886 44 H 4.133821 2.331802 6.137822 3.359719 2.076118 45 H 3.536017 3.864882 6.737831 2.713852 2.043649 46 H 4.210932 4.653884 5.519016 2.609280 5.163153 47 H 3.469695 4.388376 6.610941 3.935006 5.954101 48 H 4.613241 3.479327 4.914842 3.342481 5.238900 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457685 6.418002 0.000000 9 N 9.114761 11.203422 7.625494 0.000000 10 C 1.319910 1.359458 5.741764 9.892361 0.000000 11 C 2.203863 1.320521 5.641886 11.270395 2.087289 12 C 2.435435 3.601307 3.344709 9.965363 3.472418 13 C 3.303313 4.372499 2.957959 9.973655 4.272764 14 C 4.627363 5.866910 2.475135 10.038994 5.723429 15 C 5.746365 6.874863 3.182911 10.375901 6.757507 16 C 4.744557 6.429233 1.302478 8.885830 6.003396 17 C 6.063008 8.059906 2.305038 7.760476 7.381334 18 C 5.260436 7.368853 1.379568 6.862782 6.565584 19 C 8.190458 10.336551 6.483217 1.159634 9.053716 20 C 5.623740 7.852244 2.463278 5.388110 6.849939 21 C 6.506030 8.760023 3.726223 4.831170 7.694404 22 C 7.214750 9.469732 4.871027 3.508439 8.295226 23 C 7.143087 9.352891 5.080210 2.595388 8.126864 24 C 6.345926 8.504585 4.247560 3.510247 7.326762 25 C 5.535455 7.715200 2.868344 4.833074 6.647958 26 C 4.006523 4.281220 4.423652 11.317520 4.601657 27 C 4.350266 4.330046 5.192389 11.495526 4.677989 28 C 5.415436 4.865972 6.543577 12.811303 5.495291 29 C 6.108902 5.333458 7.212164 13.893664 6.176540 30 C 5.870093 5.289994 6.683871 13.756016 6.118701 31 C 4.887241 4.783505 5.352523 12.532862 5.380547 32 H 2.098873 2.150930 6.372536 9.604137 1.080691 33 H 3.231962 2.147886 6.119660 12.209766 3.147007 34 H 3.242358 4.981855 1.940923 8.135417 4.357382 35 H 5.105767 6.107538 3.316847 10.932705 6.143374 36 H 6.933196 8.957649 3.347536 7.717314 8.240750 37 H 6.868805 9.080603 4.065239 5.634844 8.084066 38 H 8.032192 10.272072 5.828224 3.489525 9.082822 39 H 6.610588 8.651858 4.887951 3.492841 7.467512 40 H 5.150333 7.212355 2.524452 5.647082 6.232742 41 H 4.139116 4.397077 4.943524 10.696274 4.476751 42 H 7.045819 6.041479 8.287045 14.896841 6.985959 43 H 6.668392 5.972466 7.441532 14.663962 6.893736 44 H 3.259710 3.972875 4.039774 10.880174 4.124338 45 H 2.514028 4.193955 2.734299 9.117735 3.749460 46 H 5.639140 6.896838 3.003294 9.653007 6.632619 47 H 6.652387 7.873269 3.486014 10.573389 7.727700 48 H 6.077930 6.861627 4.185711 11.333309 6.940997 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341569 1.553609 0.000000 14 C 4.761335 2.550055 1.564035 0.000000 15 C 5.836583 3.921457 2.559730 1.535479 0.000000 16 C 5.440332 2.967198 2.521445 1.506359 2.487622 17 C 7.216788 4.772909 4.810958 3.917130 4.685189 18 C 6.660045 4.353678 4.258074 3.669363 4.360614 19 C 10.315949 8.894081 8.894535 8.911577 9.277909 20 C 7.360442 5.317548 5.263870 4.932120 5.495790 21 C 8.329404 6.337066 6.494147 6.138172 6.787880 22 C 9.198726 7.409501 7.556944 7.334830 7.902984 23 C 9.200943 7.604526 7.592195 7.529708 7.943135 24 C 8.332412 6.780496 6.574032 6.590287 6.879202 25 C 7.369271 5.594493 5.325794 5.230663 5.568229 26 C 3.217615 2.512078 1.526220 2.538028 3.004596 27 C 3.594327 3.566220 2.532648 3.629428 3.683463 28 C 4.229685 4.701112 3.806255 4.779583 4.687567 29 C 4.541606 5.062634 4.350426 5.133919 5.129469 30 C 4.243766 4.382529 3.848954 4.427853 4.662683 31 C 3.587156 3.107741 2.563070 3.125034 3.627840 32 H 3.130627 4.458662 5.201514 6.632105 7.611732 33 H 1.080527 2.857292 3.530647 4.814871 5.834506 34 H 4.346085 2.647239 1.924676 2.497894 3.087368 35 H 4.881471 2.752507 2.166794 1.092306 2.155051 36 H 8.141491 5.731037 5.869982 4.953892 5.685195 37 H 8.568637 6.484787 6.781964 6.303484 7.067966 38 H 10.027081 8.261903 8.513405 8.264608 8.883917 39 H 8.584713 7.244494 6.919452 7.065958 7.216381 40 H 6.835252 5.128268 4.622235 4.608497 4.788870 41 H 3.891076 3.804690 2.724046 3.871306 3.833875 42 H 5.365250 6.107083 5.433255 6.185836 6.097863 43 H 4.904105 5.065626 4.698149 5.102194 5.376020 44 H 2.740762 1.090566 2.189786 2.811720 4.229976 45 H 3.310524 1.090418 2.180623 2.759253 4.195793 46 H 6.011870 4.217489 2.779040 2.168624 1.091925 47 H 6.795816 4.716810 3.511156 2.172377 1.092463 48 H 5.800247 4.243000 2.824072 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735733 6.614316 5.703153 0.000000 20 C 3.596451 2.537600 1.474764 4.228478 0.000000 21 C 4.717102 3.035207 2.503633 3.719974 1.400001 22 C 5.973015 4.411911 3.775576 2.453709 2.420790 23 C 6.316862 5.203210 4.267408 1.435755 2.792724 24 C 5.537981 4.938902 3.764604 2.454497 2.420650 25 C 4.155226 3.756302 2.486663 3.721085 1.399564 26 C 3.866590 6.243116 5.750780 10.267241 6.753466 27 C 4.883218 7.243183 6.559673 10.510791 7.370991 28 C 6.139031 8.536718 7.913686 11.847667 8.752703 29 C 6.585578 8.990635 8.553602 12.890537 9.543792 30 C 5.873335 8.211393 7.955646 12.701648 9.082084 31 C 4.526555 6.845353 6.597927 11.457320 7.748627 32 H 6.796829 7.995031 7.091299 8.860624 7.165754 33 H 5.699444 7.612898 7.191095 11.224610 8.043297 34 H 2.465329 4.208078 3.188205 7.078539 3.782451 35 H 2.119890 4.265959 4.328690 9.791860 5.699088 36 H 3.490292 1.079728 2.208210 6.610728 2.939276 37 H 4.822890 2.753919 2.728913 4.585232 2.160666 38 H 6.860229 5.078114 4.649188 2.674224 3.403873 39 H 6.179573 5.875423 4.633395 2.675619 3.403749 40 H 3.776946 4.022124 2.685674 4.594852 2.150320 41 H 4.905692 7.147526 6.289732 9.754618 6.914160 42 H 7.650987 10.058566 9.631623 13.909744 10.615924 43 H 6.516149 8.768592 8.653573 13.591631 9.854990 44 H 3.360070 5.098126 4.953623 9.792509 6.061707 45 H 2.574905 3.925515 3.505149 8.033353 4.421345 46 H 2.772042 4.808944 4.204799 8.592101 5.104857 47 H 2.697999 4.502264 4.416615 9.465964 5.610570 48 H 3.440252 5.717186 5.413445 10.251443 6.539534 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788222 2.425584 1.398892 0.000000 25 C 2.413711 2.788630 2.408000 1.386173 0.000000 26 C 8.008906 9.046808 9.004975 7.912161 6.708791 27 C 8.684969 9.588904 9.348317 8.143243 7.066451 28 C 10.068194 10.972483 10.709561 9.484588 8.431895 29 C 10.821516 11.825470 11.689667 10.520360 9.386265 30 C 10.294491 11.398728 11.425320 10.350079 9.126741 31 C 8.937395 10.065830 10.152107 9.127160 7.871682 32 H 7.919672 8.351667 8.078565 7.333049 6.846534 33 H 9.042370 9.998522 10.057624 9.169760 8.123738 34 H 5.100115 5.985484 5.825300 4.715974 3.535704 35 H 6.793234 8.061641 8.386865 7.535403 6.162836 36 H 2.942326 4.261378 5.271731 5.279897 4.280029 37 H 1.084508 2.133701 3.385938 3.872479 3.401234 38 H 2.147354 1.083906 2.156642 3.407119 3.872505 39 H 3.872200 3.407250 2.156110 1.083988 2.147856 40 H 3.394856 3.872187 3.391293 2.142975 1.083573 41 H 8.246922 9.035957 8.663379 7.405607 6.430585 42 H 11.899669 12.892562 12.728936 11.540090 10.427792 43 H 11.020138 12.176536 12.286697 11.257997 10.001982 44 H 6.998769 8.151572 8.473050 7.720520 6.495912 45 H 5.339532 6.428644 6.726379 6.025620 4.851417 46 H 6.463754 7.450411 7.320624 6.160163 4.928939 47 H 6.816381 7.973010 8.115203 7.141716 5.825895 48 H 7.845069 8.947115 8.939467 7.825704 6.543566 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405895 1.385434 0.000000 29 C 2.824640 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394796 2.379029 2.720964 2.393792 1.384208 32 H 5.574524 5.511393 6.296843 7.067214 7.117601 33 H 3.037176 3.513584 3.888611 3.882863 3.446304 34 H 3.197238 3.608350 4.992937 5.876642 5.635544 35 H 2.756834 4.038609 4.997253 5.053559 4.097510 36 H 7.296564 8.318225 9.606632 10.029963 9.206112 37 H 8.305417 9.121991 10.490526 11.129216 10.477916 38 H 10.017916 10.604712 11.989050 12.811785 12.339333 39 H 8.140771 8.187763 9.476525 10.605315 10.576452 40 H 5.904452 6.147502 7.491438 8.494947 8.326476 41 H 2.145593 1.081631 2.146357 3.402946 3.867589 42 H 3.907608 3.404260 2.147047 1.083164 2.162606 43 H 3.409819 3.868991 3.377981 2.162603 1.083431 44 H 2.747696 3.986254 4.920860 4.979254 4.051834 45 H 3.461138 4.469746 5.690354 6.120147 5.428697 46 H 3.332325 3.678967 4.773049 5.479245 5.251498 47 H 4.011559 4.744163 5.669388 5.993661 5.430001 48 H 2.669593 3.206069 3.958807 4.274820 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419497 0.000000 33 H 2.988489 4.161551 0.000000 34 H 4.435696 4.992911 4.912375 0.000000 35 H 2.821864 7.126031 4.730042 3.499230 0.000000 36 H 7.842583 8.806543 8.543686 5.247728 5.211164 37 H 9.099027 8.376146 9.216644 5.630089 6.805296 38 H 10.991993 9.096343 10.831888 7.005957 8.928810 39 H 9.429561 7.383463 9.446988 5.001407 8.073492 40 H 7.129130 6.497471 7.548183 2.760978 5.623679 41 H 3.366815 5.165801 4.088617 3.167180 4.521369 42 H 3.386800 7.828523 4.645014 6.929805 6.061171 43 H 2.135334 7.911450 3.972760 6.557247 4.569993 44 H 2.816123 5.159376 2.707792 3.629727 2.568560 45 H 4.111707 4.597295 3.801687 2.534820 3.068112 46 H 4.260624 7.379392 6.166137 2.657945 3.061179 47 H 4.436046 8.580402 6.760032 3.902096 2.514662 48 H 3.080712 7.836392 5.637081 3.751647 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727212 2.458528 0.000000 39 H 6.290402 4.956418 4.301638 0.000000 40 H 4.745903 4.297049 4.956070 2.473168 0.000000 41 H 8.223250 8.795553 10.074057 7.347585 5.466954 42 H 11.093970 12.212317 13.883315 11.584464 9.516849 43 H 9.714044 11.119654 13.085248 11.536946 9.243454 44 H 5.988485 7.000815 8.947987 8.245538 6.077324 45 H 4.831332 5.443020 7.240802 6.601216 4.560235 46 H 5.820019 6.901574 8.477877 6.381185 4.040673 47 H 5.394423 7.007821 8.907664 7.552422 5.154215 48 H 6.715074 8.126565 9.938020 8.087112 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950596 2.519670 0.000000 44 H 4.468578 5.975992 4.531959 0.000000 45 H 4.538912 7.175202 6.084266 1.772636 0.000000 46 H 3.518164 6.439733 6.086291 4.761953 4.406854 47 H 4.912591 6.913833 6.011020 4.912799 4.850432 48 H 3.563272 5.176635 4.579745 4.426507 4.754062 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 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): 0.2322647 0.0729780 0.0655163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5538603525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5114071917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1406 195. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3043 2472. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000419 0.000001557 0.000000710 2 9 0.000000681 0.000002122 -0.000000125 3 9 0.000000289 -0.000000078 -0.000001097 4 8 -0.000000491 0.000000157 0.000000061 5 7 0.000002058 0.000000845 -0.000001491 6 7 0.000001599 -0.000002068 0.000000731 7 7 0.000000353 0.000000177 -0.000000715 8 7 -0.000000656 -0.000001108 0.000001366 9 7 0.000000307 -0.000002702 -0.000001400 10 6 0.000001009 -0.000001627 0.000000543 11 6 0.000000574 -0.000001146 0.000000388 12 6 -0.000000449 -0.000000349 0.000001977 13 6 -0.000000551 0.000002703 -0.000000882 14 6 -0.000000909 0.000000578 0.000000112 15 6 -0.000001804 0.000002534 0.000000680 16 6 -0.000000452 0.000001056 0.000000587 17 6 -0.000000294 -0.000000381 -0.000000372 18 6 0.000000698 0.000001005 0.000000170 19 6 -0.000000230 -0.000003048 -0.000000987 20 6 -0.000000098 -0.000000146 -0.000000772 21 6 -0.000000701 -0.000000536 -0.000001580 22 6 0.000000681 -0.000002140 0.000000094 23 6 -0.000000480 -0.000001272 -0.000001053 24 6 0.000000107 -0.000001757 -0.000000507 25 6 -0.000001800 -0.000000354 -0.000001759 26 6 0.000000409 0.000000220 -0.000000432 27 6 -0.000000089 0.000000220 -0.000000921 28 6 -0.000001722 0.000000812 0.000002049 29 6 -0.000000035 0.000000889 -0.000000767 30 6 -0.000000672 0.000001429 0.000001901 31 6 -0.000001220 0.000001672 0.000000014 32 1 0.000001965 -0.000001607 -0.000000429 33 1 0.000002251 -0.000000255 0.000001316 34 1 -0.000000303 -0.000000208 -0.000000002 35 1 0.000000302 0.000001022 0.000000696 36 1 0.000000507 0.000000300 0.000000336 37 1 0.000001143 -0.000000615 -0.000000270 38 1 0.000001007 -0.000001528 -0.000000594 39 1 -0.000000691 -0.000001659 -0.000000964 40 1 -0.000001022 -0.000000620 -0.000000348 41 1 -0.000000617 0.000000131 -0.000000233 42 1 -0.000000530 0.000001346 0.000000629 43 1 0.000000095 0.000001766 0.000001251 44 1 0.000001808 -0.000000613 0.000000770 45 1 0.000000851 0.000000621 0.000000940 46 1 -0.000000308 -0.000000260 -0.000000368 47 1 -0.000000990 0.000001766 0.000000126 48 1 -0.000001158 0.000001147 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003840 RMS 0.000000661 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 3.34D-10 DEPred=-2.60D-11 R=-1.28D+01 Trust test=-1.28D+01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00064 0.00280 0.00402 0.00556 Eigenvalues --- 0.00801 0.00864 0.00980 0.01402 0.01601 Eigenvalues --- 0.01702 0.01812 0.01862 0.01973 0.02088 Eigenvalues --- 0.02106 0.02132 0.02155 0.02181 0.02200 Eigenvalues --- 0.02211 0.02215 0.02229 0.02244 0.02261 Eigenvalues --- 0.02274 0.02279 0.02362 0.02415 0.02433 Eigenvalues --- 0.02573 0.02641 0.03576 0.04454 0.04519 Eigenvalues --- 0.04933 0.05172 0.05354 0.05454 0.05548 Eigenvalues --- 0.05644 0.06113 0.06259 0.06856 0.07056 Eigenvalues --- 0.07847 0.08294 0.08773 0.09490 0.12641 Eigenvalues --- 0.13545 0.14628 0.14695 0.15435 0.15735 Eigenvalues --- 0.15830 0.15990 0.15999 0.16002 0.16009 Eigenvalues --- 0.16015 0.16034 0.16064 0.17108 0.17224 Eigenvalues --- 0.18364 0.18479 0.20840 0.21811 0.22030 Eigenvalues --- 0.22493 0.23054 0.23112 0.23547 0.24069 Eigenvalues --- 0.24496 0.24601 0.24840 0.24976 0.25021 Eigenvalues --- 0.25322 0.25657 0.25814 0.26173 0.27308 Eigenvalues --- 0.29168 0.29893 0.29956 0.30893 0.31448 Eigenvalues --- 0.33089 0.33291 0.33876 0.34482 0.34559 Eigenvalues --- 0.34640 0.34820 0.35179 0.35328 0.35408 Eigenvalues --- 0.35503 0.35532 0.35550 0.35588 0.35621 Eigenvalues --- 0.35808 0.35949 0.36246 0.36342 0.37078 Eigenvalues --- 0.38405 0.39344 0.41143 0.42586 0.43040 Eigenvalues --- 0.43550 0.44024 0.44565 0.45867 0.45962 Eigenvalues --- 0.46556 0.47076 0.47562 0.47654 0.47995 Eigenvalues --- 0.48342 0.48499 0.50131 0.50640 0.51968 Eigenvalues --- 0.53063 0.53600 0.54819 0.56261 0.59674 Eigenvalues --- 0.64668 0.67771 1.29304 Eigenvalue 1 is 3.23D-05 Eigenvector: D73 D75 D74 D76 D15 1 -0.37238 -0.34678 -0.33852 -0.31292 0.21115 D16 D14 D18 D19 D63 1 0.20529 0.18606 0.17230 0.16644 0.16529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.04143841D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03098 0.28268 0.78604 0.05292 -0.15262 Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 -0.00001 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 -0.00001 0.00000 -0.00001 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0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.743387D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925962 6.672881 2 9 0 -2.016734 10.808390 2.836423 3 9 0 2.401832 9.484276 -0.008824 4 8 0 1.073540 8.395176 4.459977 5 7 0 1.118803 11.162706 5.088460 6 7 0 2.141125 10.899670 5.933428 7 7 0 2.716653 12.529581 4.474724 8 7 0 -0.509371 7.358201 6.484847 9 7 0 3.786698 4.284900 11.984556 10 6 0 3.070472 11.743842 5.526177 11 6 0 1.482736 12.129575 4.227300 12 6 0 -0.105877 10.394586 5.141455 13 6 0 -0.065429 9.168558 4.188086 14 6 0 -1.363915 8.315534 4.368348 15 6 0 -1.368317 7.099388 3.430979 16 6 0 -1.496652 7.856804 5.797008 17 6 0 -2.208050 7.236943 8.038225 18 6 0 -0.889394 7.009066 7.764258 19 6 0 2.996937 4.748094 11.272882 20 6 0 0.111142 6.432788 8.681733 21 6 0 -0.107160 6.404040 10.064310 22 6 0 0.833377 5.849630 10.917474 23 6 0 2.017889 5.320635 10.392510 24 6 0 2.251812 5.352562 9.013685 25 6 0 1.302034 5.905776 8.169081 26 6 0 0.056811 9.654380 2.746424 27 6 0 1.182307 9.332438 1.990223 28 6 0 1.304644 9.809501 0.695283 29 6 0 0.340827 10.608782 0.103121 30 6 0 -0.787654 10.936459 0.846321 31 6 0 -0.908131 10.458273 2.139710 32 1 0 4.035987 11.799195 6.008477 33 1 0 0.825764 12.505542 3.456216 34 1 0 0.919303 7.960253 5.317104 35 1 0 -2.220497 8.950638 4.131619 36 1 0 -2.756242 7.023438 8.943605 37 1 0 -1.010067 6.833094 10.484818 38 1 0 0.659234 5.832714 11.987165 39 1 0 3.171033 4.943676 8.610107 40 1 0 1.477357 5.927360 7.100004 41 1 0 1.958698 8.715601 2.422259 42 1 0 0.471854 10.964806 -0.911435 43 1 0 -1.573592 11.558415 0.434867 44 1 0 -0.944847 11.045777 4.893645 45 1 0 -0.215959 10.058783 6.173021 46 1 0 -0.485716 6.482541 3.612143 47 1 0 -2.261919 6.493571 3.598118 48 1 0 -1.360943 7.421083 2.387164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652291 4.243739 4.787555 0.000000 5 N 5.466597 3.876700 5.517752 2.838356 0.000000 6 N 5.977985 5.185322 6.114054 3.095689 1.352148 7 N 7.655798 5.296365 5.429106 4.448972 2.190467 8 N 2.553428 5.242799 7.427184 2.771466 4.367506 9 N 9.349802 12.646109 13.145057 8.993047 10.098417 10 C 7.255471 5.830053 6.015725 4.042040 2.082865 11 C 6.608509 3.990785 5.078099 3.763950 1.344945 12 C 4.094842 3.022545 5.800227 2.419313 1.446602 13 C 4.035058 2.885070 4.878638 1.403316 2.487912 14 C 2.848251 2.997882 5.891217 2.440476 3.845625 15 C 3.718701 3.811907 5.633290 2.949672 5.044161 16 C 1.734157 4.212767 7.180148 2.946758 4.274533 17 C 1.718465 6.312731 9.542354 4.991412 5.931330 18 C 2.540033 6.323711 8.796570 4.085668 5.333431 19 C 8.192888 11.534207 12.249998 7.963438 9.106136 20 C 3.986614 7.605353 9.491291 4.753987 6.024875 21 C 4.705209 8.676815 10.828246 6.063598 6.993352 22 C 6.079428 9.900294 11.621303 6.945268 7.892253 23 C 6.761657 10.172909 11.210310 6.748299 7.941731 24 C 6.292604 9.281439 9.924678 5.601971 7.102738 25 C 4.975589 7.967878 8.994072 4.472893 6.095828 26 C 5.262919 2.374748 3.622078 2.357031 2.981276 27 C 6.428713 3.623307 2.346590 2.643856 3.599026 28 C 7.598587 4.076004 1.343637 4.028231 4.600620 29 C 7.839990 3.615090 2.350487 4.941570 5.075991 30 C 6.918815 2.342551 3.607344 4.793815 4.656340 31 C 5.594977 1.355357 4.064570 3.683344 3.646891 32 H 8.051874 6.905002 6.651106 4.770879 3.124342 33 H 6.774439 3.368125 4.859891 4.238401 2.133846 34 H 4.139537 4.783929 5.734636 0.973455 3.216797 35 H 2.846546 2.273828 6.228481 3.356641 4.118218 36 H 2.454834 7.222908 10.621085 6.054074 6.856505 37 H 4.433098 8.678381 11.348407 6.563553 7.238668 38 H 6.778872 10.754266 12.659948 7.962187 8.729957 39 H 7.115262 9.728475 9.772138 5.791020 7.435724 40 H 4.914255 7.362829 8.002608 3.636334 5.619940 41 H 6.572550 4.511691 2.587932 2.244654 3.715155 42 H 8.874293 4.501553 2.594512 5.984738 6.037917 43 H 7.356545 2.554679 4.505875 5.763237 5.390872 44 H 4.133860 2.331836 6.137813 3.359709 2.076121 45 H 3.536084 3.864918 6.737811 2.713838 2.043651 46 H 4.210922 4.653894 5.519036 2.609267 5.163133 47 H 3.469667 4.388388 6.610969 3.934994 5.954093 48 H 4.613226 3.479330 4.914875 3.342471 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457712 6.418022 0.000000 9 N 9.114781 11.203452 7.625496 0.000000 10 C 1.319911 1.359459 5.741792 9.892393 0.000000 11 C 2.203863 1.320521 5.641898 11.270412 2.087290 12 C 2.435436 3.601306 3.344719 9.965362 3.472419 13 C 3.303309 4.372484 2.957970 9.973663 4.272757 14 C 4.627368 5.866902 2.475136 10.038996 5.723429 15 C 5.746354 6.874837 3.182904 10.375895 6.757489 16 C 4.744583 6.429247 1.302479 8.885833 6.003419 17 C 6.063090 8.059978 2.305037 7.760482 7.381417 18 C 5.260493 7.368901 1.379568 6.862786 6.565642 19 C 8.190487 10.336588 6.483219 1.159634 9.053757 20 C 5.623793 7.852292 2.463277 5.388114 6.849997 21 C 6.506125 8.760117 3.726225 4.831173 7.694509 22 C 7.214834 9.469821 4.871031 3.508440 8.295325 23 C 7.143124 9.352934 5.080211 2.595389 8.126912 24 C 6.345916 8.504578 4.247557 3.510250 7.326757 25 C 5.535449 7.715194 2.868339 4.833078 6.647956 26 C 4.006508 4.281187 4.423664 11.317529 4.601634 27 C 4.350220 4.329976 5.192401 11.495529 4.677928 28 C 5.415379 4.865879 6.543590 12.811303 5.495212 29 C 6.108860 5.333379 7.212180 13.893668 6.176477 30 C 5.870073 5.289944 6.683887 13.756024 6.118664 31 C 4.887238 4.783478 5.352539 12.532874 5.380532 32 H 2.098875 2.150931 6.372569 9.604181 1.080692 33 H 3.231962 2.147882 6.119666 12.209778 3.147005 34 H 3.242357 4.981850 1.940927 8.135422 4.357382 35 H 5.105780 6.107537 3.316849 10.932709 6.143382 36 H 6.933293 8.957740 3.347535 7.717321 8.240851 37 H 6.868930 9.080729 4.065244 5.634844 8.084204 38 H 8.032296 10.272184 5.828229 3.489523 9.082943 39 H 6.610536 8.651810 4.887948 3.492841 7.467462 40 H 5.150277 7.212300 2.524443 5.647086 6.232688 41 H 4.139051 4.396993 4.943533 10.696271 4.476671 42 H 7.045769 6.041387 8.287062 14.896843 6.985883 43 H 6.668377 5.972421 7.441547 14.663971 6.893704 44 H 3.259712 3.972877 4.039775 10.880165 4.124340 45 H 2.514029 4.193957 2.734313 9.117726 3.749461 46 H 5.639122 6.896805 3.003292 9.653002 6.632593 47 H 6.652381 7.873248 3.486002 10.573379 7.727687 48 H 6.077914 6.861592 4.185706 11.333304 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341552 1.553606 0.000000 14 C 4.761325 2.550061 1.564036 0.000000 15 C 5.836558 3.921456 2.559725 1.535478 0.000000 16 C 5.440341 2.967212 2.521453 1.506360 2.487618 17 C 7.216848 4.772957 4.810980 3.917131 4.685167 18 C 6.660081 4.353705 4.258090 3.669364 4.360600 19 C 10.315972 8.894084 8.894545 8.911579 9.277902 20 C 7.360477 5.317566 5.263884 4.932120 5.495777 21 C 8.329478 6.337110 6.494175 6.138177 6.787865 22 C 9.198793 7.409536 7.556970 7.334836 7.902971 23 C 9.200970 7.604534 7.592207 7.529710 7.943127 24 C 8.332398 6.780477 6.574028 6.590284 6.879196 25 C 7.369258 5.594475 5.325789 5.230658 5.568222 26 C 3.217584 2.512080 1.526223 2.538032 3.004595 27 C 3.594266 3.566208 2.532648 3.629438 3.683473 28 C 4.229611 4.701100 3.806256 4.779597 4.687586 29 C 4.541544 5.062631 4.350429 5.133936 5.129489 30 C 4.243726 4.382535 3.848957 4.427866 4.662696 31 C 3.587134 3.107755 2.563075 3.125043 3.627844 32 H 3.130627 4.458664 5.201508 6.632107 7.611713 33 H 1.080525 2.857292 3.530626 4.814857 5.834478 34 H 4.346075 2.647229 1.924677 2.497888 3.087355 35 H 4.881468 2.752522 2.166794 1.092306 2.155049 36 H 8.141566 5.731093 5.870006 4.953894 5.685169 37 H 8.568740 6.484853 6.782003 6.303494 7.067949 38 H 10.027169 8.261950 8.513438 8.264617 8.883904 39 H 8.584666 7.244454 6.919435 7.065953 7.216381 40 H 6.835197 5.128221 4.622210 4.608486 4.788868 41 H 3.891006 3.804667 2.724043 3.871314 3.833887 42 H 5.365181 6.107078 5.433258 6.185855 6.097889 43 H 4.904072 5.065635 4.698151 5.102207 5.376035 44 H 2.740765 1.090564 2.189781 2.811722 4.229977 45 H 3.310525 1.090418 2.180625 2.759268 4.195800 46 H 6.011840 4.217484 2.779036 2.168627 1.091927 47 H 6.795796 4.716813 3.511151 2.172376 1.092462 48 H 5.800216 4.242998 2.824065 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614322 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035208 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316865 5.203215 4.267411 1.435755 2.792727 24 C 5.537980 4.938905 3.764605 2.454499 2.420651 25 C 4.155224 3.756304 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750796 10.267252 6.753480 27 C 4.883230 7.243200 6.559687 10.510797 7.371002 28 C 6.139046 8.536736 7.913700 11.847670 8.752715 29 C 6.585595 8.990659 8.553621 12.890545 9.543808 30 C 5.873351 8.211420 7.955666 12.701659 9.082101 31 C 4.526569 6.845380 6.597948 11.457335 7.748645 32 H 6.796856 7.995124 7.091367 8.860678 7.165823 33 H 5.699447 7.612947 7.191123 11.224627 8.043323 34 H 2.465329 4.208089 3.188214 7.078546 3.782459 35 H 2.119893 4.265967 4.328696 9.791866 5.699091 36 H 3.490292 1.079728 2.208209 6.610733 2.939275 37 H 4.822894 2.753920 2.728915 4.585232 2.160665 38 H 6.860235 5.078120 4.649193 2.674221 3.403877 39 H 6.179573 5.875428 4.633396 2.675618 3.403750 40 H 3.776941 4.022125 2.685671 4.594856 2.150317 41 H 4.905702 7.147538 6.289742 9.754618 6.914168 42 H 7.651007 10.058591 9.631642 13.909750 10.615939 43 H 6.516165 8.768621 8.653594 13.591644 9.855008 44 H 3.360075 5.098164 4.953638 9.792504 6.061715 45 H 2.574931 3.925581 3.505185 8.033349 4.421365 46 H 2.772044 4.808925 4.204788 8.592095 5.104846 47 H 2.697991 4.502228 4.416592 9.465952 5.610548 48 H 3.440248 5.717166 5.413433 10.251437 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008936 9.046836 9.004988 7.912157 6.708787 27 C 8.684994 9.588927 9.348325 8.143235 7.066444 28 C 10.068218 10.972504 10.709568 9.484579 8.431887 29 C 10.821545 11.825497 11.689678 10.520355 9.386261 30 C 10.294523 11.398758 11.425334 10.350077 9.126739 31 C 8.937429 10.065862 10.152124 9.127160 7.871681 32 H 7.919794 8.351784 8.078626 7.333051 6.846539 33 H 9.042432 9.998580 10.057645 9.169744 8.123721 34 H 5.100136 5.985504 5.825308 4.715967 3.535694 35 H 6.793245 8.061651 8.386870 7.535401 6.162833 36 H 2.942324 4.261379 5.271735 5.279901 4.280031 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246941 9.035974 8.663383 7.405596 6.430575 42 H 11.899698 12.892588 12.728946 11.540084 10.427788 43 H 11.020172 12.176567 12.286712 11.257995 10.001981 44 H 6.998801 8.151597 8.473049 7.720496 6.495888 45 H 5.339579 6.428678 6.726381 6.025594 4.851394 46 H 6.463739 7.450398 7.320617 6.160159 4.928934 47 H 6.816351 7.972985 8.115189 7.141711 5.825888 48 H 7.845057 8.947105 8.939460 7.825698 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574501 5.511328 6.296756 7.067144 7.117560 33 H 3.037140 3.513524 3.888537 3.882797 3.446258 34 H 3.197242 3.608351 4.992938 5.876645 5.635548 35 H 2.756838 4.038617 4.997267 5.053575 4.097525 36 H 7.296587 8.318243 9.606652 10.029990 9.206143 37 H 8.305458 9.122027 10.490562 11.129258 10.477962 38 H 10.017951 10.604740 11.989078 12.811819 12.339371 39 H 8.140755 8.187742 9.476502 10.605296 10.576437 40 H 5.904430 6.147477 7.491415 8.494927 8.326457 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747702 3.986249 4.920857 4.979262 4.051850 45 H 3.461143 4.469734 5.690342 6.120147 5.428709 46 H 3.332322 3.678973 4.773063 5.479259 5.251507 47 H 4.011558 4.744173 5.669410 5.993684 5.430017 48 H 2.669589 3.206081 3.958832 4.274844 3.880814 31 32 33 34 35 31 C 0.000000 32 H 6.419480 0.000000 33 H 2.988460 4.161549 0.000000 34 H 4.435702 4.992914 4.912362 0.000000 35 H 2.821874 7.126041 4.730034 3.499226 0.000000 36 H 7.842614 8.806657 8.543751 5.247739 5.211173 37 H 9.099074 8.376303 9.216734 5.630118 6.805312 38 H 10.992033 9.096487 10.831964 7.005981 8.928824 39 H 9.429549 7.383412 9.446941 5.001389 8.073487 40 H 7.129112 6.497420 7.548128 2.760944 5.623668 41 H 3.366816 5.165717 4.088552 3.167179 4.521375 42 H 3.386801 7.828437 4.644943 6.929809 6.061190 43 H 2.135332 7.911414 3.972721 6.557251 4.570007 44 H 2.816144 5.159379 2.707800 3.629715 2.568574 45 H 4.111726 4.597298 3.801690 2.534805 3.068140 46 H 4.260627 7.379365 6.166104 2.657933 3.061180 47 H 4.436051 8.580389 6.760008 3.902082 2.514660 48 H 3.080713 7.836365 5.637045 3.751636 2.474166 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727215 2.458530 0.000000 39 H 6.290407 4.956414 4.301632 0.000000 40 H 4.745905 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795582 10.074079 7.347560 5.466926 42 H 11.093998 12.212359 13.883348 11.584444 9.516830 43 H 9.714078 11.119701 13.085288 11.536932 9.243437 44 H 5.988534 7.000869 8.948023 8.245495 6.077276 45 H 4.831407 5.443094 7.240848 6.601168 4.560183 46 H 5.819995 6.901557 8.477864 6.381188 4.040675 47 H 5.394381 7.007785 8.907636 7.552428 5.154220 48 H 6.715050 8.126552 9.938010 8.087111 5.700703 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468562 5.975999 4.531978 0.000000 45 H 4.538886 7.175199 6.084282 1.772636 0.000000 46 H 3.518174 6.439752 6.086301 4.761951 4.406855 47 H 4.912603 6.913864 6.011039 4.912804 4.850444 48 H 3.563288 5.176666 4.579759 4.426510 4.754068 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729779 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5526849862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5102317396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000010 -0.000006 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3672 3671. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 0.000001404 0.000000493 2 9 0.000000434 0.000001219 0.000000783 3 9 -0.000000667 0.000000114 -0.000000493 4 8 -0.000000015 -0.000000738 -0.000000754 5 7 0.000001217 0.000000257 0.000000380 6 7 0.000001152 -0.000000898 0.000000115 7 7 0.000001753 -0.000000186 0.000000727 8 7 -0.000000549 0.000000519 0.000000463 9 7 -0.000000211 -0.000002664 -0.000001763 10 6 0.000001179 -0.000001474 -0.000000536 11 6 0.000001441 -0.000000826 0.000000420 12 6 -0.000000091 -0.000000051 0.000001068 13 6 -0.000000239 0.000000449 -0.000000172 14 6 -0.000000317 0.000001138 0.000000564 15 6 -0.000001047 0.000001401 0.000000126 16 6 0.000000019 0.000000343 0.000000210 17 6 -0.000000009 0.000000449 0.000000175 18 6 -0.000000054 -0.000000101 -0.000000094 19 6 -0.000000019 -0.000002699 -0.000001110 20 6 0.000000111 -0.000000572 -0.000000136 21 6 0.000000125 -0.000000644 -0.000000435 22 6 0.000000269 -0.000001278 -0.000000631 23 6 -0.000000498 -0.000001380 -0.000001304 24 6 -0.000000329 -0.000001637 -0.000001167 25 6 -0.000000552 -0.000000966 -0.000000790 26 6 -0.000000077 0.000000767 0.000000738 27 6 -0.000000331 0.000000256 -0.000000221 28 6 -0.000000951 0.000000604 0.000000536 29 6 -0.000000325 0.000001039 0.000000134 30 6 0.000000012 0.000001440 0.000000829 31 6 -0.000000145 0.000001542 0.000001016 32 1 0.000001384 -0.000001564 -0.000000306 33 1 0.000001044 0.000000197 0.000000529 34 1 -0.000000289 -0.000000021 -0.000000261 35 1 -0.000000236 0.000001480 0.000000760 36 1 0.000000372 0.000000660 0.000000468 37 1 0.000000508 -0.000000419 -0.000000007 38 1 0.000000425 -0.000001442 -0.000000541 39 1 -0.000000740 -0.000001894 -0.000001450 40 1 -0.000000675 -0.000000871 -0.000000768 41 1 -0.000000627 -0.000000200 -0.000000377 42 1 -0.000000646 0.000001186 0.000000493 43 1 0.000000070 0.000001810 0.000001008 44 1 0.000001158 0.000000692 0.000000713 45 1 0.000000786 0.000000324 0.000000490 46 1 -0.000001284 0.000000623 -0.000000200 47 1 -0.000001369 0.000001398 0.000000138 48 1 -0.000001230 0.000001213 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000628 RMS 0.000000154 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -2.74D-10 DEPred=-2.74D-10 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00051 0.00279 0.00364 0.00498 0.00557 Eigenvalues --- 0.00835 0.01004 0.01194 0.01549 0.01666 Eigenvalues --- 0.01738 0.01842 0.01931 0.01993 0.02093 Eigenvalues --- 0.02108 0.02145 0.02155 0.02179 0.02205 Eigenvalues --- 0.02208 0.02213 0.02233 0.02244 0.02259 Eigenvalues --- 0.02267 0.02292 0.02367 0.02460 0.02520 Eigenvalues --- 0.02666 0.03188 0.03435 0.04266 0.04620 Eigenvalues --- 0.05035 0.05150 0.05458 0.05591 0.05606 Eigenvalues --- 0.05791 0.06110 0.06342 0.07040 0.07360 Eigenvalues --- 0.08179 0.08567 0.08920 0.09579 0.12639 Eigenvalues --- 0.14214 0.14994 0.15250 0.15458 0.15622 Eigenvalues --- 0.15848 0.15990 0.15996 0.16005 0.16007 Eigenvalues --- 0.16026 0.16034 0.16084 0.17177 0.17829 Eigenvalues --- 0.18435 0.18905 0.21046 0.21668 0.22066 Eigenvalues --- 0.22600 0.23011 0.23057 0.23781 0.24324 Eigenvalues --- 0.24466 0.24583 0.24822 0.24980 0.25131 Eigenvalues --- 0.25501 0.25677 0.25861 0.26189 0.27749 Eigenvalues --- 0.29131 0.29743 0.30592 0.31176 0.31604 Eigenvalues --- 0.33072 0.33612 0.34177 0.34449 0.34556 Eigenvalues --- 0.34623 0.34805 0.35067 0.35363 0.35402 Eigenvalues --- 0.35501 0.35541 0.35551 0.35591 0.35630 Eigenvalues --- 0.35916 0.35932 0.36111 0.36496 0.37464 Eigenvalues --- 0.38724 0.39356 0.41509 0.42683 0.43040 Eigenvalues --- 0.43408 0.44429 0.44781 0.45898 0.46085 Eigenvalues --- 0.46684 0.47113 0.47417 0.47770 0.48051 Eigenvalues --- 0.48500 0.49057 0.51101 0.51358 0.52204 Eigenvalues --- 0.53303 0.53608 0.54773 0.56054 0.59865 Eigenvalues --- 0.64953 0.67284 1.28725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.65378977D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12772 0.01229 0.10908 0.37037 0.38054 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.703416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925972 6.672890 2 9 0 -2.016729 10.808381 2.836412 3 9 0 2.401846 9.484261 -0.008819 4 8 0 1.073546 8.395172 4.459976 5 7 0 1.118798 11.162725 5.088443 6 7 0 2.141134 10.899704 5.933400 7 7 0 2.716611 12.529642 4.474705 8 7 0 -0.509361 7.358213 6.484859 9 7 0 3.786674 4.284828 11.984549 10 6 0 3.070458 11.743901 5.526148 11 6 0 1.482703 12.129606 4.227287 12 6 0 -0.105872 10.394589 5.141452 13 6 0 -0.065423 9.168557 4.188087 14 6 0 -1.363909 8.315538 4.368356 15 6 0 -1.368322 7.099389 3.430990 16 6 0 -1.496642 7.856811 5.797018 17 6 0 -2.208041 7.236955 8.038235 18 6 0 -0.889386 7.009077 7.764269 19 6 0 2.996920 4.748039 11.272878 20 6 0 0.111148 6.432791 8.681742 21 6 0 -0.107154 6.404040 10.064319 22 6 0 0.833376 5.849612 10.917479 23 6 0 2.017880 5.320604 10.392511 24 6 0 2.251804 5.352535 9.013686 25 6 0 1.302033 5.905767 8.169086 26 6 0 0.056820 9.654377 2.746425 27 6 0 1.182318 9.332432 1.990227 28 6 0 1.304657 9.809490 0.695286 29 6 0 0.340840 10.608768 0.103118 30 6 0 -0.787641 10.936448 0.846315 31 6 0 -0.908121 10.458267 2.139706 32 1 0 4.035975 11.799275 6.008441 33 1 0 0.825715 12.505562 3.456210 34 1 0 0.919315 7.960260 5.317109 35 1 0 -2.220491 8.950645 4.131632 36 1 0 -2.756233 7.023450 8.943615 37 1 0 -1.010056 6.833103 10.484830 38 1 0 0.659232 5.832692 11.987170 39 1 0 3.171018 4.943637 8.610105 40 1 0 1.477355 5.927353 7.100009 41 1 0 1.958707 8.715595 2.422265 42 1 0 0.471867 10.964786 -0.911440 43 1 0 -1.573581 11.558399 0.434855 44 1 0 -0.944850 11.045770 4.893642 45 1 0 -0.215945 10.058793 6.173022 46 1 0 -0.485726 6.482536 3.612157 47 1 0 -2.261928 6.493580 3.598130 48 1 0 -1.360944 7.421080 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727224 5.419634 0.000000 4 O 4.652292 4.243741 4.787548 0.000000 5 N 5.466598 3.876691 5.517747 2.838374 0.000000 6 N 5.978000 5.185316 6.114034 3.095707 1.352148 7 N 7.655798 5.296343 5.429126 4.449013 2.190467 8 N 2.553428 5.242803 7.427184 2.771468 4.367515 9 N 9.349800 12.646131 13.145064 8.993064 10.098480 10 C 7.255483 5.830039 6.015719 4.042074 2.082866 11 C 6.608501 3.990763 5.078116 3.763980 1.344945 12 C 4.094838 3.022550 5.800227 2.419319 1.446602 13 C 4.035058 2.885073 4.878637 1.403316 2.487915 14 C 2.848249 2.997881 5.891221 2.440476 3.845625 15 C 3.718695 3.811899 5.633299 2.949675 5.044166 16 C 1.734157 4.212771 7.180149 2.946758 4.274537 17 C 1.718465 6.312737 9.542354 4.991415 5.931340 18 C 2.540033 6.323717 8.796570 4.085672 5.333445 19 C 8.192887 11.534227 12.250004 7.963453 9.106194 20 C 3.986614 7.605362 9.491291 4.753994 6.024900 21 C 4.705210 8.676828 10.828247 6.063606 6.993381 22 C 6.079428 9.900310 11.621306 6.945280 7.892293 23 C 6.761655 10.172925 11.210314 6.748312 7.941780 24 C 6.292601 9.281452 9.924680 5.601983 7.102784 25 C 4.975586 7.967887 8.994072 4.472901 6.095862 26 C 5.262920 2.374748 3.622078 2.357029 2.981268 27 C 6.428713 3.623307 2.346590 2.643850 3.599021 28 C 7.598589 4.076004 1.343637 4.028225 4.600611 29 C 7.839994 3.615090 2.350487 4.941566 5.075978 30 C 6.918819 2.342550 3.607344 4.793813 4.656325 31 C 5.594981 1.355356 4.064570 3.683343 3.646877 32 H 8.051892 6.904988 6.651096 4.770916 3.124342 33 H 6.774420 3.368095 4.859925 4.238428 2.133845 34 H 4.139540 4.783932 5.734630 0.973455 3.216809 35 H 2.846541 2.273829 6.228489 3.356641 4.118208 36 H 2.454834 7.222915 10.621085 6.054078 6.856516 37 H 4.433101 8.678394 11.348408 6.563560 7.238690 38 H 6.778872 10.754284 12.659953 7.962199 8.729999 39 H 7.115259 9.728488 9.772141 5.791032 7.435775 40 H 4.914251 7.362834 8.002607 3.636341 5.619971 41 H 6.572549 4.511692 2.587931 2.244648 3.715158 42 H 8.874297 4.501552 2.594513 5.984734 6.037906 43 H 7.356550 2.554679 4.505875 5.763235 5.390858 44 H 4.133846 2.331839 6.137818 3.359711 2.076119 45 H 3.536088 3.864928 6.737809 2.713843 2.043652 46 H 4.210913 4.653890 5.519048 2.609273 5.163147 47 H 3.469661 4.388377 6.610978 3.934999 5.954096 48 H 4.613223 3.479321 4.914884 3.342470 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457734 6.418045 0.000000 9 N 9.114866 11.203559 7.625497 0.000000 10 C 1.319911 1.359459 5.741820 9.892506 0.000000 11 C 2.203863 1.320521 5.641909 11.270489 2.087289 12 C 2.435438 3.601307 3.344716 9.965394 3.472421 13 C 3.303313 4.372499 2.957970 9.973679 4.272768 14 C 4.627375 5.866909 2.475138 10.039000 5.723440 15 C 5.746366 6.874857 3.182910 10.375890 6.757510 16 C 4.744599 6.429258 1.302479 8.885833 6.003436 17 C 6.063117 8.059993 2.305037 7.760480 7.381443 18 C 5.260524 7.368927 1.379567 6.862785 6.565677 19 C 8.190566 10.336686 6.483220 1.159634 9.053861 20 C 5.623837 7.852336 2.463277 5.388114 6.850049 21 C 6.506173 8.760161 3.726225 4.831173 7.694565 22 C 7.214895 9.469884 4.871031 3.508441 8.295398 23 C 7.143194 9.353015 5.080211 2.595390 8.127002 24 C 6.345983 8.504661 4.247557 3.510249 7.326846 25 C 5.535503 7.715258 2.868339 4.833078 6.648026 26 C 4.006496 4.281190 4.423666 11.317544 4.601628 27 C 4.350205 4.329993 5.192402 11.495540 4.677926 28 C 5.415358 4.865887 6.543591 12.811314 5.495201 29 C 6.108837 5.333369 7.212182 13.893682 6.176455 30 C 5.870052 5.289922 6.683890 13.756041 6.118639 31 C 4.887222 4.783461 5.352542 12.532892 5.380514 32 H 2.098876 2.150930 6.372604 9.604318 1.080692 33 H 3.231962 2.147882 6.119669 12.209845 3.147005 34 H 3.242374 4.981884 1.940931 8.135435 4.357414 35 H 5.105779 6.107528 3.316848 10.932712 6.143378 36 H 6.933322 8.957752 3.347534 7.717316 8.240878 37 H 6.868970 9.080760 4.065243 5.634845 8.084247 38 H 8.032358 10.272248 5.828229 3.489524 9.083018 39 H 6.610608 8.651906 4.887948 3.492840 7.467562 40 H 5.150326 7.212364 2.524442 5.647085 6.232756 41 H 4.139044 4.397032 4.943533 10.696281 4.476686 42 H 7.045746 6.041376 8.287063 14.896856 6.985860 43 H 6.668357 5.972391 7.441551 14.663990 6.893677 44 H 3.259714 3.972868 4.039765 10.880194 4.124337 45 H 2.514035 4.193955 2.734313 9.117756 3.749464 46 H 5.639143 6.896843 3.003296 9.652993 6.632629 47 H 6.652396 7.873264 3.486013 10.573372 7.727708 48 H 6.077919 6.861607 4.185711 11.333299 6.940985 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341562 1.553607 0.000000 14 C 4.761324 2.550056 1.564035 0.000000 15 C 5.836566 3.921454 2.559726 1.535478 0.000000 16 C 5.440342 2.967208 2.521453 1.506360 2.487617 17 C 7.216852 4.772957 4.810981 3.917131 4.685164 18 C 6.660095 4.353706 4.258092 3.669365 4.360602 19 C 10.316043 8.894112 8.894559 8.911582 9.277898 20 C 7.360505 5.317574 5.263889 4.932122 5.495778 21 C 8.329507 6.337121 6.494182 6.138180 6.787865 22 C 9.198838 7.409554 7.556980 7.334839 7.902970 23 C 9.201028 7.604556 7.592218 7.529713 7.943124 24 C 8.332456 6.780497 6.574037 6.590285 6.879194 25 C 7.369301 5.594488 5.325795 5.230659 5.568221 26 C 3.217585 2.512078 1.526222 2.538035 3.004600 27 C 3.594280 3.566206 2.532647 3.629441 3.683482 28 C 4.229618 4.701098 3.806255 4.779601 4.687594 29 C 4.541538 5.062631 4.350429 5.133940 5.129494 30 C 4.243708 4.382536 3.848958 4.427869 4.662698 31 C 3.587116 3.107754 2.563076 3.125046 3.627845 32 H 3.130627 4.458666 5.201521 6.632122 7.611740 33 H 1.080525 2.857289 3.530634 4.814849 5.834479 34 H 4.346098 2.647229 1.924677 2.497892 3.087365 35 H 4.881453 2.752512 2.166793 1.092306 2.155049 36 H 8.141569 5.731094 5.870008 4.953893 5.685165 37 H 8.568759 6.484861 6.782009 6.303497 7.067950 38 H 10.027214 8.261970 8.513449 8.264620 8.883902 39 H 8.584733 7.244476 6.919446 7.065954 7.216377 40 H 6.835240 5.128231 4.622214 4.608485 4.788867 41 H 3.891036 3.804666 2.724042 3.871317 3.833897 42 H 5.365176 6.107079 5.433259 6.185858 6.097892 43 H 4.904048 5.065637 4.698153 5.102209 5.376032 44 H 2.740756 1.090565 2.189778 2.811708 4.229965 45 H 3.310521 1.090418 2.180629 2.759271 4.195805 46 H 6.011863 4.217486 2.779040 2.168626 1.091927 47 H 6.795799 4.716810 3.511152 2.172377 1.092462 48 H 5.800221 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035208 2.503634 3.719976 1.400000 22 C 5.973019 4.411914 3.775579 2.453710 2.420792 23 C 6.316864 5.203213 4.267410 1.435756 2.792726 24 C 5.537979 4.938903 3.764604 2.454498 2.420651 25 C 4.155222 3.756302 2.486662 3.721089 1.399564 26 C 3.866601 6.243139 5.750799 10.267266 6.753485 27 C 4.883230 7.243201 6.559688 10.510807 7.371004 28 C 6.139047 8.536738 7.913701 11.847679 8.752716 29 C 6.585599 8.990663 8.553624 12.890557 9.543812 30 C 5.873355 8.211425 7.955670 12.701674 9.082106 31 C 4.526573 6.845385 6.597953 11.457351 7.748652 32 H 6.796879 7.995159 7.091411 8.860805 7.165888 33 H 5.699440 7.612940 7.191126 11.224687 8.043341 34 H 2.465332 4.208094 3.188219 7.078559 3.782466 35 H 2.119891 4.265963 4.328693 9.791868 5.699090 36 H 3.490292 1.079728 2.208208 6.610728 2.939274 37 H 4.822896 2.753923 2.728915 4.585233 2.160665 38 H 6.860236 5.078119 4.649192 2.674223 3.403876 39 H 6.179571 5.875425 4.633396 2.675618 3.403750 40 H 3.776937 4.022122 2.685671 4.594855 2.150318 41 H 4.905701 7.147537 6.289742 9.754627 6.914168 42 H 7.651009 10.058594 9.631645 13.909761 10.615943 43 H 6.516169 8.768626 8.653599 13.591660 9.855015 44 H 3.360063 5.098156 4.953632 9.792529 6.061717 45 H 2.574935 3.925588 3.505191 8.033377 4.421375 46 H 2.772039 4.808917 4.204786 8.592087 5.104843 47 H 2.697994 4.502227 4.416597 9.465947 5.610552 48 H 3.440249 5.717165 5.413435 10.251433 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008942 9.046845 9.004998 7.912165 6.708792 27 C 8.684997 9.588932 9.348332 8.143240 7.066446 28 C 10.068221 10.972510 10.709574 9.484583 8.431889 29 C 10.821551 11.825505 11.689686 10.520361 9.386264 30 C 10.294531 11.398769 11.425345 10.350085 9.126744 31 C 8.937438 10.065874 10.152136 9.127170 7.871688 32 H 7.919862 8.351873 8.078735 7.333159 6.846624 33 H 9.042451 9.998613 10.057691 9.169791 8.123754 34 H 5.100143 5.985513 5.825319 4.715977 3.535702 35 H 6.793244 8.061652 8.386871 7.535401 6.162832 36 H 2.942324 4.261376 5.271731 5.279897 4.280028 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147357 1.083905 2.156640 3.407117 3.872505 39 H 3.872199 3.407248 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246942 9.035978 8.663388 7.405600 6.430576 42 H 11.899704 12.892596 12.728954 11.540090 10.427790 43 H 11.020181 12.176580 12.286724 11.258004 10.001987 44 H 6.998806 8.151610 8.473067 7.720511 6.495895 45 H 5.339593 6.428698 6.726403 6.025614 4.851408 46 H 6.463735 7.450393 7.320610 6.160153 4.928930 47 H 6.816353 7.972984 8.115186 7.141709 5.825889 48 H 7.845057 8.947104 8.939457 7.825695 6.543557 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574496 5.511326 6.296742 7.067119 7.117534 33 H 3.037145 3.513549 3.888560 3.882804 3.446244 34 H 3.197240 3.608347 4.992934 5.876643 5.635547 35 H 2.756843 4.038624 4.997275 5.053585 4.097533 36 H 7.296589 8.318245 9.606653 10.029994 9.206149 37 H 8.305463 9.122030 10.490564 11.129264 10.477971 38 H 10.017961 10.604748 11.989084 12.811830 12.339385 39 H 8.140764 8.187749 9.476507 10.605303 10.576445 40 H 5.904433 6.147478 7.491415 8.494928 8.326460 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986251 4.920861 4.979267 4.051854 45 H 3.461144 4.469733 5.690340 6.120148 5.428712 46 H 3.332330 3.678986 4.773073 5.479267 5.251511 47 H 4.011563 4.744182 5.669417 5.993688 5.430017 48 H 2.669594 3.206090 3.958840 4.274849 3.880815 31 32 33 34 35 31 C 0.000000 32 H 6.419462 0.000000 33 H 2.988443 4.161549 0.000000 34 H 4.435702 4.992949 4.912380 0.000000 35 H 2.821881 7.126042 4.730011 3.499228 0.000000 36 H 7.842619 8.806693 8.543742 5.247744 5.211169 37 H 9.099082 8.376356 9.216742 5.630123 6.805311 38 H 10.992047 9.096577 10.831999 7.005990 8.928825 39 H 9.429559 7.383534 9.446999 5.001400 8.073488 40 H 7.129116 6.497501 7.548162 2.760952 5.623666 41 H 3.366816 5.165731 4.088590 3.167174 4.521381 42 H 3.386801 7.828409 4.644952 6.929806 6.061199 43 H 2.135332 7.911384 3.972698 6.557251 4.570015 44 H 2.816145 5.159376 2.707786 3.629712 2.568554 45 H 4.111730 4.597302 3.801684 2.534806 3.068138 46 H 4.260630 7.379408 6.166121 2.657945 3.061180 47 H 4.436050 8.580418 6.760002 3.902095 2.514659 48 H 3.080713 7.836383 5.637045 3.751642 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727212 2.458530 0.000000 39 H 6.290402 4.956415 4.301634 0.000000 40 H 4.745902 4.297046 4.956069 2.473172 0.000000 41 H 8.223261 8.795583 10.074084 7.347566 5.466927 42 H 11.094002 12.212365 13.883359 11.584450 9.516831 43 H 9.714084 11.119711 13.085303 11.536941 9.243439 44 H 5.988526 7.000871 8.948039 8.245513 6.077280 45 H 4.831414 5.443104 7.240869 6.601190 4.560194 46 H 5.819986 6.901554 8.477858 6.381181 4.040672 47 H 5.394378 7.007788 8.907634 7.552425 5.154222 48 H 6.715048 8.126554 9.938009 8.087106 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976005 4.531984 0.000000 45 H 4.538884 7.175201 6.084287 1.772636 0.000000 46 H 3.518188 6.439758 6.086301 4.761944 4.406861 47 H 4.912613 6.913866 6.011033 4.912788 4.850450 48 H 3.563297 5.176669 4.579756 4.426499 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509543382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085011240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000008 0.000004 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2263 857. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000001153 0.000000492 2 9 0.000000429 0.000001451 0.000001110 3 9 -0.000000866 0.000000179 -0.000000300 4 8 -0.000000335 -0.000000291 0.000000170 5 7 0.000001538 -0.000000346 0.000000258 6 7 0.000000986 -0.000000696 0.000000536 7 7 0.000001642 -0.000000954 0.000000011 8 7 -0.000000440 -0.000000049 -0.000000079 9 7 -0.000000084 -0.000002737 -0.000001648 10 6 0.000000941 -0.000001394 -0.000000286 11 6 0.000001275 0.000000212 0.000000512 12 6 0.000000543 0.000000131 0.000000750 13 6 0.000000036 0.000000832 0.000000189 14 6 -0.000000504 0.000000838 0.000000286 15 6 -0.000000991 0.000001322 0.000000095 16 6 -0.000000163 0.000000993 0.000000522 17 6 0.000000016 0.000000571 0.000000435 18 6 0.000000144 0.000000041 -0.000000206 19 6 -0.000000453 -0.000002318 -0.000001413 20 6 -0.000000110 -0.000000593 -0.000000434 21 6 0.000000105 -0.000000674 -0.000000313 22 6 0.000000501 -0.000001486 -0.000000509 23 6 -0.000000156 -0.000001622 -0.000001183 24 6 -0.000000420 -0.000001615 -0.000000772 25 6 -0.000000537 -0.000000988 -0.000000916 26 6 -0.000000392 0.000000458 0.000000192 27 6 -0.000000467 0.000000344 -0.000000234 28 6 -0.000000546 0.000000522 0.000000114 29 6 -0.000000485 0.000000999 0.000000342 30 6 -0.000000129 0.000001379 0.000000868 31 6 -0.000000168 0.000001143 0.000000634 32 1 0.000001470 -0.000001739 -0.000000315 33 1 0.000001176 0.000000294 0.000000648 34 1 -0.000000307 -0.000000125 -0.000000404 35 1 -0.000000137 0.000001428 0.000000521 36 1 0.000000216 0.000000573 0.000000466 37 1 0.000000556 -0.000000454 -0.000000063 38 1 0.000000521 -0.000001437 -0.000000648 39 1 -0.000000792 -0.000001786 -0.000001351 40 1 -0.000000759 -0.000000780 -0.000000698 41 1 -0.000000644 -0.000000038 -0.000000371 42 1 -0.000000497 0.000001256 0.000000476 43 1 0.000000121 0.000001850 0.000001108 44 1 0.000001115 0.000000645 0.000000832 45 1 0.000000815 0.000000043 0.000000356 46 1 -0.000001219 0.000000572 -0.000000270 47 1 -0.000001299 0.000001526 0.000000245 48 1 -0.000001200 0.000001369 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002737 RMS 0.000000856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000519 RMS 0.000000129 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.41D-11 DEPred=-4.70D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00152 0.00307 0.00507 0.00574 0.00833 Eigenvalues --- 0.00873 0.01024 0.01318 0.01500 0.01732 Eigenvalues --- 0.01776 0.01876 0.01974 0.02051 0.02110 Eigenvalues --- 0.02153 0.02160 0.02171 0.02196 0.02212 Eigenvalues --- 0.02213 0.02219 0.02243 0.02261 0.02266 Eigenvalues --- 0.02293 0.02301 0.02417 0.02535 0.02535 Eigenvalues --- 0.02667 0.03411 0.04477 0.04606 0.05032 Eigenvalues --- 0.05165 0.05367 0.05408 0.05531 0.05636 Eigenvalues --- 0.06032 0.06210 0.06420 0.07498 0.07630 Eigenvalues --- 0.08310 0.08610 0.09128 0.09571 0.12326 Eigenvalues --- 0.14421 0.14817 0.15387 0.15503 0.15624 Eigenvalues --- 0.15933 0.15959 0.15998 0.16006 0.16010 Eigenvalues --- 0.16030 0.16051 0.16109 0.17095 0.18600 Eigenvalues --- 0.19090 0.19293 0.20631 0.21776 0.22067 Eigenvalues --- 0.22473 0.23008 0.23461 0.23750 0.24380 Eigenvalues --- 0.24443 0.24658 0.24865 0.25008 0.25252 Eigenvalues --- 0.25526 0.25727 0.26129 0.26387 0.27566 Eigenvalues --- 0.29262 0.29873 0.30889 0.31086 0.31494 Eigenvalues --- 0.33168 0.33655 0.34094 0.34506 0.34593 Eigenvalues --- 0.34640 0.34811 0.35242 0.35323 0.35478 Eigenvalues --- 0.35525 0.35538 0.35578 0.35612 0.35664 Eigenvalues --- 0.35923 0.36059 0.36182 0.36639 0.37097 Eigenvalues --- 0.38098 0.39254 0.41092 0.42601 0.42808 Eigenvalues --- 0.43304 0.43711 0.45224 0.45890 0.46178 Eigenvalues --- 0.46460 0.47096 0.47573 0.47829 0.48023 Eigenvalues --- 0.48608 0.49137 0.49758 0.51575 0.52103 Eigenvalues --- 0.53348 0.53626 0.55008 0.56351 0.59694 Eigenvalues --- 0.64108 0.66850 1.29462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.06829000D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19128 0.15307 0.00730 0.10558 0.54276 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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-3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.780064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925966 6.672886 2 9 0 -2.016730 10.808383 2.836417 3 9 0 2.401839 9.484260 -0.008821 4 8 0 1.073546 8.395177 4.459979 5 7 0 1.118799 11.162726 5.088448 6 7 0 2.141133 10.899700 5.933406 7 7 0 2.716621 12.529631 4.474708 8 7 0 -0.509363 7.358208 6.484855 9 7 0 3.786680 4.284850 11.984555 10 6 0 3.070462 11.743889 5.526152 11 6 0 1.482710 12.129605 4.227291 12 6 0 -0.105873 10.394593 5.141454 13 6 0 -0.065423 9.168562 4.188089 14 6 0 -1.363908 8.315540 4.368355 15 6 0 -1.368316 7.099394 3.430985 16 6 0 -1.496643 7.856809 5.797015 17 6 0 -2.208044 7.236944 8.038230 18 6 0 -0.889388 7.009069 7.764265 19 6 0 2.996922 4.748053 11.272883 20 6 0 0.111146 6.432785 8.681738 21 6 0 -0.107153 6.404043 10.064316 22 6 0 0.833378 5.849621 10.917479 23 6 0 2.017881 5.320609 10.392513 24 6 0 2.251803 5.352530 9.013687 25 6 0 1.302030 5.905757 8.169085 26 6 0 0.056819 9.654379 2.746426 27 6 0 1.182315 9.332434 1.990227 28 6 0 1.304651 9.809489 0.695284 29 6 0 0.340834 10.608766 0.103117 30 6 0 -0.787647 10.936447 0.846317 31 6 0 -0.908124 10.458268 2.139708 32 1 0 4.035979 11.799257 6.008445 33 1 0 0.825725 12.505566 3.456215 34 1 0 0.919313 7.960264 5.317112 35 1 0 -2.220490 8.950646 4.131629 36 1 0 -2.756236 7.023437 8.943609 37 1 0 -1.010054 6.833110 10.484825 38 1 0 0.659237 5.832708 11.987170 39 1 0 3.171016 4.943631 8.610108 40 1 0 1.477350 5.927337 7.100008 41 1 0 1.958706 8.715598 2.422264 42 1 0 0.471858 10.964784 -0.911441 43 1 0 -1.573586 11.558399 0.434858 44 1 0 -0.944849 11.045776 4.893644 45 1 0 -0.215949 10.058796 6.173023 46 1 0 -0.485719 6.482542 3.612150 47 1 0 -2.261921 6.493582 3.598123 48 1 0 -1.360939 7.421089 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466602 3.876692 5.517753 2.838370 0.000000 6 N 5.978001 5.185316 6.114042 3.095701 1.352148 7 N 7.655803 5.296348 5.429126 4.449003 2.190467 8 N 2.553428 5.242801 7.427182 2.771467 4.367519 9 N 9.349801 12.646125 13.145065 8.993060 10.098468 10 C 7.255484 5.830040 6.015722 4.042063 2.082865 11 C 6.608508 3.990768 5.078120 3.763975 1.344945 12 C 4.094843 3.022547 5.800230 2.419318 1.446602 13 C 4.035059 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997878 5.891217 2.440476 3.845625 15 C 3.718696 3.811896 5.633288 2.949674 5.044164 16 C 1.734157 4.212768 7.180146 2.946757 4.274539 17 C 1.718465 6.312736 9.542352 4.991414 5.931345 18 C 2.540034 6.323715 8.796568 4.085671 5.333449 19 C 8.192887 11.534222 12.250005 7.963451 9.106185 20 C 3.986614 7.605360 9.491291 4.753993 6.024902 21 C 4.705209 8.676821 10.828245 6.063601 6.993374 22 C 6.079428 9.900303 11.621304 6.945275 7.892284 23 C 6.761656 10.172921 11.210315 6.748310 7.941774 24 C 6.292603 9.281453 9.924684 5.601986 7.102786 25 C 4.975588 7.967889 8.994077 4.472906 6.095869 26 C 5.262919 2.374748 3.622078 2.357029 2.981271 27 C 6.428712 3.623307 2.346590 2.643853 3.599025 28 C 7.598586 4.076004 1.343637 4.028227 4.600617 29 C 7.839990 3.615090 2.350487 4.941567 5.075985 30 C 6.918816 2.342551 3.607344 4.793813 4.656331 31 C 5.594979 1.355356 4.064570 3.683343 3.646881 32 H 8.051891 6.904989 6.651099 4.770903 3.124341 33 H 6.774428 3.368104 4.859928 4.238426 2.133846 34 H 4.139538 4.783929 5.734633 0.973454 3.216806 35 H 2.846543 2.273825 6.228484 3.356641 4.118210 36 H 2.454835 7.222914 10.621083 6.054077 6.856520 37 H 4.433099 8.678384 11.348402 6.563552 7.238679 38 H 6.778872 10.754275 12.659949 7.962192 8.729985 39 H 7.115261 9.728491 9.772148 5.791038 7.435780 40 H 4.914253 7.362840 8.002614 3.636351 5.619985 41 H 6.572549 4.511692 2.587931 2.244651 3.715160 42 H 8.874292 4.501552 2.594513 5.984736 6.037913 43 H 7.356546 2.554679 4.505875 5.763235 5.390863 44 H 4.133855 2.331837 6.137819 3.359711 2.076119 45 H 3.536092 3.864924 6.737812 2.713843 2.043652 46 H 4.210915 4.653886 5.519035 2.609271 5.163144 47 H 3.469662 4.388374 6.610966 3.934997 5.954095 48 H 4.613223 3.479317 4.914871 3.342470 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457733 6.418044 0.000000 9 N 9.114849 11.203537 7.625497 0.000000 10 C 1.319911 1.359459 5.741816 9.892482 0.000000 11 C 2.203864 1.320521 5.641912 11.270475 2.087289 12 C 2.435437 3.601307 3.344722 9.965388 3.472420 13 C 3.303310 4.372495 2.957972 9.973676 4.272762 14 C 4.627373 5.866907 2.475138 10.039000 5.723435 15 C 5.746361 6.874849 3.182909 10.375895 6.757500 16 C 4.744597 6.429258 1.302479 8.885834 6.003433 17 C 6.063118 8.059997 2.305037 7.760481 7.381443 18 C 5.260524 7.368928 1.379567 6.862786 6.565675 19 C 8.190552 10.336668 6.483221 1.159634 9.053841 20 C 5.623834 7.852334 2.463277 5.388114 6.850044 21 C 6.506162 8.760152 3.726224 4.831173 7.694552 22 C 7.214881 9.469870 4.871031 3.508440 8.295381 23 C 7.143184 9.353002 5.080212 2.595389 8.126987 24 C 6.345980 8.504655 4.247560 3.510249 7.326839 25 C 5.535505 7.715258 2.868342 4.833078 6.648025 26 C 4.006499 4.281189 4.423666 11.317541 4.601627 27 C 4.350209 4.329991 5.192401 11.495539 4.677925 28 C 5.415365 4.865889 6.543589 12.811313 5.495204 29 C 6.108845 5.333376 7.212180 13.893680 6.176462 30 C 5.870058 5.289930 6.683888 13.756037 6.118646 31 C 4.887225 4.783466 5.352540 12.532888 5.380518 32 H 2.098875 2.150930 6.372599 9.604289 1.080692 33 H 3.231962 2.147882 6.119674 12.209833 3.147005 34 H 3.242367 4.981875 1.940930 8.135433 4.357403 35 H 5.105778 6.107529 3.316850 10.932712 6.143377 36 H 6.933322 8.957758 3.347534 7.717316 8.240879 37 H 6.868955 9.080748 4.065241 5.634845 8.084232 38 H 8.032339 10.272229 5.828228 3.489523 9.082996 39 H 6.610609 8.651902 4.887951 3.492840 7.467557 40 H 5.150336 7.212370 2.524447 5.647085 6.232761 41 H 4.139046 4.397023 4.943532 10.696281 4.476681 42 H 7.045754 6.041384 8.287061 14.896855 6.985868 43 H 6.668363 5.972400 7.441549 14.663986 6.893683 44 H 3.259713 3.972870 4.039773 10.880189 4.124337 45 H 2.514034 4.193956 2.734320 9.117751 3.749464 46 H 5.639137 6.896832 3.003295 9.653000 6.632617 47 H 6.652391 7.873257 3.486010 10.573378 7.727699 48 H 6.077914 6.861598 4.185709 11.333304 6.940975 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836563 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967212 2.521454 1.506361 2.487618 17 C 7.216858 4.772963 4.810982 3.917131 4.685164 18 C 6.660099 4.353712 4.258093 3.669365 4.360601 19 C 10.316031 8.894109 8.894558 8.911583 9.277902 20 C 7.360506 5.317578 5.263890 4.932122 5.495779 21 C 8.329501 6.337118 6.494178 6.138178 6.787866 22 C 9.198828 7.409550 7.556977 7.334838 7.902973 23 C 9.201021 7.604555 7.592217 7.529714 7.943127 24 C 8.332456 6.780503 6.574041 6.590289 6.879197 25 C 7.369305 5.594496 5.325800 5.230663 5.568223 26 C 3.217587 2.512080 1.526222 2.538032 3.004593 27 C 3.594282 3.566209 2.532647 3.629438 3.683473 28 C 4.229623 4.701101 3.806255 4.779596 4.687583 29 C 4.541546 5.062633 4.350429 5.133934 5.129483 30 C 4.243717 4.382537 3.848957 4.427864 4.662689 31 C 3.587123 3.107755 2.563075 3.125042 3.627838 32 H 3.130626 4.458665 5.201514 6.632116 7.611729 33 H 1.080525 2.857291 3.530635 4.814852 5.834479 34 H 4.346093 2.647229 1.924676 2.497891 3.087364 35 H 4.881456 2.752514 2.166793 1.092306 2.155049 36 H 8.141576 5.731099 5.870009 4.953893 5.685166 37 H 8.568749 6.484853 6.782002 6.303493 7.067950 38 H 10.027199 8.261962 8.513443 8.264618 8.883905 39 H 8.584735 7.244484 6.919452 7.065959 7.216382 40 H 6.835251 5.128246 4.622224 4.608491 4.788869 41 H 3.891033 3.804669 2.724043 3.871315 3.833890 42 H 5.365184 6.107081 5.433258 6.185853 6.097880 43 H 4.904057 5.065637 4.698151 5.102205 5.376024 44 H 2.740757 1.090564 2.189779 2.811712 4.229967 45 H 3.310523 1.090418 2.180628 2.759271 4.195805 46 H 6.011857 4.217487 2.779039 2.168627 1.091927 47 H 6.795798 4.716811 3.511151 2.172376 1.092462 48 H 5.800216 4.242994 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155225 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750798 10.267264 6.753485 27 C 4.883229 7.243200 6.559687 10.510806 7.371004 28 C 6.139044 8.536736 7.913700 11.847679 8.752716 29 C 6.585595 8.990660 8.553622 12.890556 9.543811 30 C 5.873351 8.211422 7.955668 12.701672 9.082105 31 C 4.526570 6.845383 6.597952 11.457348 7.748651 32 H 6.796874 7.995157 7.091406 8.860780 7.165880 33 H 5.699445 7.612948 7.191132 11.224678 8.043344 34 H 2.465331 4.208092 3.188217 7.078557 3.782465 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753923 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875425 4.633396 2.675618 3.403750 40 H 3.776942 4.022122 2.685671 4.594855 2.150317 41 H 4.905700 7.147537 6.289741 9.754627 6.914169 42 H 7.651006 10.058592 9.631643 13.909761 10.615942 43 H 6.516166 8.768624 8.653597 13.591657 9.855013 44 H 3.360069 5.098164 4.953640 9.792526 6.061722 45 H 2.574938 3.925593 3.505197 8.033374 4.421380 46 H 2.772041 4.808919 4.204787 8.592093 5.104845 47 H 2.697993 4.502226 4.416595 9.465952 5.610552 48 H 3.440249 5.717165 5.413434 10.251438 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008938 9.046841 9.004997 7.912169 6.708796 27 C 8.684994 9.588930 9.348332 8.143244 7.066451 28 C 10.068218 10.972507 10.709574 9.484587 8.431893 29 C 10.821547 11.825501 11.689686 10.520365 9.386268 30 C 10.294526 11.398764 11.425344 10.350088 9.126748 31 C 8.937433 10.065869 10.152134 9.127172 7.871691 32 H 7.919847 8.351852 8.078716 7.333147 6.846618 33 H 9.042447 9.998606 10.057687 9.169793 8.123761 34 H 5.100138 5.985509 5.825318 4.715981 3.535707 35 H 6.793244 8.061652 8.386872 7.535405 6.162836 36 H 2.942325 4.261377 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246940 9.035976 8.663389 7.405605 6.430581 42 H 11.899700 12.892592 12.728954 11.540093 10.427794 43 H 11.020176 12.176575 12.286722 11.258007 10.001990 44 H 6.998805 8.151608 8.473067 7.720517 6.495905 45 H 5.339589 6.428693 6.726403 6.025620 4.851418 46 H 6.463739 7.450398 7.320616 6.160158 4.928933 47 H 6.816355 7.972988 8.115190 7.141711 5.825889 48 H 7.845058 8.947106 8.939460 7.825699 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574493 5.511324 6.296745 7.067125 7.117540 33 H 3.037150 3.513552 3.888565 3.882812 3.446254 34 H 3.197240 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053578 4.097526 36 H 7.296589 8.318244 9.606652 10.029991 9.206147 37 H 8.305456 9.122023 10.490558 11.129256 10.477962 38 H 10.017955 10.604743 11.989080 12.811824 12.339378 39 H 8.140770 8.187756 9.476514 10.605309 10.576451 40 H 5.904441 6.147487 7.491423 8.494936 8.326467 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920861 4.979267 4.051854 45 H 3.461145 4.469735 5.690343 6.120150 5.428712 46 H 3.332324 3.678975 4.773061 5.479255 5.251502 47 H 4.011556 4.744173 5.669405 5.993675 5.430007 48 H 2.669586 3.206080 3.958827 4.274835 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419464 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435701 4.992936 4.912378 0.000000 35 H 2.821875 7.126039 4.730017 3.499227 0.000000 36 H 7.842618 8.806693 8.543751 5.247742 5.211172 37 H 9.099074 8.376339 9.216735 5.630115 6.805308 38 H 10.992039 9.096551 10.831987 7.005984 8.928824 39 H 9.429564 7.383523 9.447003 5.001406 8.073493 40 H 7.129123 6.497502 7.548175 2.760963 5.623673 41 H 3.366816 5.165724 4.088589 3.167176 4.521378 42 H 3.386801 7.828417 4.644960 6.929807 6.061192 43 H 2.135332 7.911391 3.972709 6.557250 4.570008 44 H 2.816145 5.159376 2.707788 3.629712 2.568559 45 H 4.111729 4.597301 3.801686 2.534805 3.068138 46 H 4.260624 7.379393 6.166119 2.657945 3.061181 47 H 4.436043 8.580407 6.760003 3.902093 2.514659 48 H 3.080704 7.836371 5.637044 3.751642 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290400 4.956414 4.301633 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795578 10.074080 7.347573 5.466936 42 H 11.093999 12.212358 13.883353 11.584456 9.516838 43 H 9.714082 11.119702 13.085295 11.536946 9.243446 44 H 5.988535 7.000866 8.948033 8.245522 6.077295 45 H 4.831419 5.443096 7.240861 6.601198 4.560210 46 H 5.819988 6.901557 8.477863 6.381186 4.040674 47 H 5.394378 7.007790 8.907639 7.552427 5.154220 48 H 6.715048 8.126553 9.938011 8.087112 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976004 4.531982 0.000000 45 H 4.538887 7.175202 6.084286 1.772636 0.000000 46 H 3.518179 6.439746 6.086293 4.761946 4.406862 47 H 4.912605 6.913853 6.011025 4.912792 4.850450 48 H 3.563289 5.176655 4.579746 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510673775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086141687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000007 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3625 148. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2266 860. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000001198 0.000000651 2 9 0.000000340 0.000001508 0.000000957 3 9 -0.000000911 0.000000222 -0.000000310 4 8 -0.000000289 -0.000000116 -0.000000135 5 7 0.000001003 -0.000000435 0.000000425 6 7 0.000001202 -0.000000787 -0.000000116 7 7 0.000001582 -0.000000790 0.000000415 8 7 -0.000000237 0.000000194 0.000000031 9 7 -0.000000296 -0.000002846 -0.000001763 10 6 0.000001403 -0.000001129 0.000000001 11 6 0.000001210 -0.000000241 0.000000397 12 6 0.000000605 0.000000172 0.000000545 13 6 -0.000000077 0.000000545 0.000000165 14 6 -0.000000370 0.000000893 0.000000393 15 6 -0.000001076 0.000001182 0.000000125 16 6 -0.000000198 0.000000648 0.000000341 17 6 0.000000038 0.000000577 0.000000359 18 6 0.000000013 0.000000108 -0.000000087 19 6 -0.000000066 -0.000002289 -0.000001274 20 6 -0.000000065 -0.000000526 -0.000000396 21 6 0.000000169 -0.000000738 -0.000000314 22 6 0.000000198 -0.000001356 -0.000000655 23 6 -0.000000237 -0.000001682 -0.000001172 24 6 -0.000000470 -0.000001529 -0.000001049 25 6 -0.000000446 -0.000000893 -0.000000766 26 6 -0.000000098 0.000000635 0.000000323 27 6 -0.000000442 0.000000334 -0.000000101 28 6 -0.000000606 0.000000520 0.000000122 29 6 -0.000000392 0.000001093 0.000000377 30 6 -0.000000112 0.000001407 0.000000778 31 6 -0.000000079 0.000001278 0.000000693 32 1 0.000001506 -0.000001655 -0.000000254 33 1 0.000001144 0.000000198 0.000000611 34 1 -0.000000260 -0.000000277 -0.000000278 35 1 -0.000000172 0.000001337 0.000000711 36 1 0.000000201 0.000000620 0.000000459 37 1 0.000000494 -0.000000456 0.000000004 38 1 0.000000412 -0.000001484 -0.000000595 39 1 -0.000000749 -0.000001826 -0.000001415 40 1 -0.000000688 -0.000000782 -0.000000784 41 1 -0.000000671 -0.000000074 -0.000000376 42 1 -0.000000524 0.000001230 0.000000456 43 1 0.000000075 0.000001816 0.000001057 44 1 0.000000953 0.000000629 0.000000791 45 1 0.000000830 0.000000099 0.000000441 46 1 -0.000001308 0.000000696 -0.000000208 47 1 -0.000001325 0.000001466 0.000000224 48 1 -0.000001221 0.000001305 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000285 RMS 0.000000054 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -3.18D-12 DEPred=-1.78D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00046 0.00197 0.00317 0.00630 Eigenvalues --- 0.00747 0.00907 0.01085 0.01369 0.01661 Eigenvalues --- 0.01787 0.01848 0.01935 0.02047 0.02109 Eigenvalues --- 0.02134 0.02155 0.02176 0.02178 0.02191 Eigenvalues --- 0.02203 0.02212 0.02226 0.02242 0.02260 Eigenvalues --- 0.02283 0.02299 0.02381 0.02460 0.02551 Eigenvalues --- 0.02787 0.03128 0.03888 0.04082 0.04573 Eigenvalues --- 0.04991 0.05194 0.05282 0.05558 0.05678 Eigenvalues --- 0.05771 0.05916 0.06623 0.06798 0.07508 Eigenvalues --- 0.07882 0.08002 0.08695 0.09545 0.12775 Eigenvalues --- 0.13177 0.14082 0.14905 0.15265 0.15561 Eigenvalues --- 0.15878 0.15961 0.15997 0.15999 0.16006 Eigenvalues --- 0.16014 0.16049 0.16079 0.16603 0.18019 Eigenvalues --- 0.18448 0.19304 0.20335 0.21302 0.21960 Eigenvalues --- 0.22472 0.22765 0.23019 0.23124 0.23853 Eigenvalues --- 0.24112 0.24379 0.24638 0.25035 0.25078 Eigenvalues --- 0.25389 0.25496 0.25575 0.26150 0.27178 Eigenvalues --- 0.29350 0.29741 0.30334 0.30906 0.31038 Eigenvalues --- 0.31869 0.33089 0.33340 0.33586 0.34359 Eigenvalues --- 0.34513 0.34604 0.34932 0.35056 0.35248 Eigenvalues --- 0.35459 0.35510 0.35542 0.35577 0.35592 Eigenvalues --- 0.35715 0.35903 0.36059 0.36186 0.36260 Eigenvalues --- 0.37493 0.38538 0.39075 0.42166 0.42374 Eigenvalues --- 0.43062 0.43312 0.44479 0.45518 0.45852 Eigenvalues --- 0.46178 0.46888 0.47105 0.47592 0.48080 Eigenvalues --- 0.48251 0.48588 0.48980 0.50513 0.52252 Eigenvalues --- 0.53377 0.53787 0.55286 0.56469 0.59530 Eigenvalues --- 0.64063 0.66431 1.28060 Eigenvalue 1 is 6.35D-06 Eigenvector: D65 D63 D67 D66 D42 1 -0.31843 -0.29747 -0.29326 -0.24432 0.23718 D43 D64 D68 D44 D39 1 0.22807 -0.22337 -0.21915 0.21800 0.18346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.29863070D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.14986 0.50451 -0.15119 -0.08435 -0.41883 Iteration 1 RMS(Cart)= 0.00007401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00001 -0.00001 2.71317 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 -0.00001 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 -0.00001 -0.00001 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00001 0.00001 2.09867 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 -0.00001 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00001 0.00001 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 A85 3.14273 0.00000 0.00000 -0.00001 -0.00001 3.14272 D1 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D2 3.12823 0.00000 0.00000 -0.00001 -0.00001 3.12822 D3 0.00821 0.00000 0.00000 -0.00001 -0.00001 0.00820 D4 -3.11211 0.00000 0.00000 -0.00001 -0.00001 -3.11212 D5 1.24440 0.00000 0.00000 0.00000 -0.00001 1.24439 D6 -0.87052 0.00000 0.00000 0.00000 0.00000 -0.87053 D7 -2.97054 0.00000 0.00000 0.00000 0.00000 -2.97055 D8 0.00567 0.00000 0.00000 -0.00002 -0.00002 0.00565 D9 3.08520 0.00000 0.00001 0.00002 0.00003 3.08523 D10 -0.00701 0.00000 0.00000 0.00002 0.00001 -0.00699 D11 3.14065 0.00000 0.00000 0.00001 0.00001 3.14065 D12 -3.07973 0.00000 -0.00001 -0.00003 -0.00004 -3.07977 D13 0.06792 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-3.13941 D50 2.04157 0.00000 0.00000 0.00005 0.00005 2.04162 D51 -1.06663 0.00000 0.00000 0.00003 0.00002 -1.06661 D52 -2.13257 0.00000 0.00000 0.00004 0.00003 -2.13253 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00485 0.00000 0.00000 0.00001 0.00001 1.00487 D55 3.10197 0.00000 0.00000 0.00001 0.00001 3.10198 D56 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08959 D57 -1.13364 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08273 0.00000 0.00000 0.00001 0.00001 3.08273 D61 -1.10334 0.00000 0.00000 0.00001 0.00001 -1.10333 D62 0.98828 0.00000 0.00000 0.00000 0.00000 0.98828 D63 2.36779 0.00000 0.00000 0.00009 0.00009 2.36788 D64 -0.78838 0.00000 0.00000 0.00007 0.00007 -0.78831 D65 -1.76713 0.00000 0.00000 0.00009 0.00010 -1.76703 D66 1.35989 0.00000 0.00000 0.00007 0.00007 1.35996 D67 0.30781 0.00000 0.00000 0.00009 0.00009 0.30790 D68 -2.84836 0.00000 0.00000 0.00006 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0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14068 D94 0.00184 0.00000 0.00000 -0.00001 -0.00001 0.00184 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 -0.00003 -0.00003 -3.10867 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00001 0.00001 3.13608 D105 -0.02359 0.00000 0.00000 0.00001 0.00001 -0.02359 D106 3.10729 0.00000 0.00000 0.00003 0.00003 3.10731 D107 -3.13277 0.00000 0.00000 -0.00002 -0.00002 -3.13279 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 -0.00002 -0.00002 -3.13460 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13960 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00002 0.00002 3.13205 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.468725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991768 7.925877 6.672868 2 9 0 -2.016688 10.808420 2.836425 3 9 0 2.401776 9.484083 -0.008878 4 8 0 1.073557 8.395213 4.460013 5 7 0 1.118817 11.162770 5.088440 6 7 0 2.141121 10.899755 5.933435 7 7 0 2.716647 12.529689 4.474753 8 7 0 -0.509337 7.358269 6.484879 9 7 0 3.786655 4.284770 11.984543 10 6 0 3.070461 11.743943 5.526204 11 6 0 1.482741 12.129655 4.227300 12 6 0 -0.105868 10.394655 5.141433 13 6 0 -0.065410 9.168598 4.188099 14 6 0 -1.363902 8.315596 4.368378 15 6 0 -1.368346 7.099464 3.430990 16 6 0 -1.496631 7.856836 5.797031 17 6 0 -2.208043 7.236873 8.038215 18 6 0 -0.889369 7.009075 7.764271 19 6 0 2.996901 4.747991 11.272877 20 6 0 0.111169 6.432797 8.681746 21 6 0 -0.107170 6.403977 10.064317 22 6 0 0.833349 5.849527 10.917476 23 6 0 2.017881 5.320579 10.392514 24 6 0 2.251849 5.352591 9.013701 25 6 0 1.302086 5.905834 8.169099 26 6 0 0.056833 9.654380 2.746426 27 6 0 1.182303 9.332376 1.990212 28 6 0 1.304618 9.809379 0.695248 29 6 0 0.340804 10.608656 0.103072 30 6 0 -0.787647 10.936398 0.846291 31 6 0 -0.908103 10.458272 2.139704 32 1 0 4.035964 11.799315 6.008523 33 1 0 0.825776 12.505614 3.456204 34 1 0 0.919316 7.960326 5.317159 35 1 0 -2.220478 8.950720 4.131673 36 1 0 -2.756238 7.023320 8.943581 37 1 0 -1.010097 6.832994 10.484821 38 1 0 0.659172 5.832544 11.987159 39 1 0 3.171087 4.943743 8.610126 40 1 0 1.477439 5.927478 7.100029 41 1 0 1.958683 8.715525 2.422246 42 1 0 0.471804 10.964624 -0.911507 43 1 0 -1.573585 11.558346 0.434824 44 1 0 -0.944823 11.045848 4.893586 45 1 0 -0.215974 10.058885 6.173007 46 1 0 -0.485761 6.482588 3.612137 47 1 0 -2.261962 6.493668 3.598129 48 1 0 -1.360975 7.421170 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896746 0.000000 3 F 8.727202 5.419635 0.000000 4 O 4.652297 4.243727 4.787566 0.000000 5 N 5.466699 3.876665 5.517846 2.838369 0.000000 6 N 5.978064 5.185286 6.114176 3.095706 1.352145 7 N 7.655899 5.296352 5.429347 4.449029 2.190466 8 N 2.553426 5.242792 7.427149 2.771441 4.367511 9 N 9.349790 12.646140 13.145071 8.993063 10.098538 10 C 7.255556 5.830026 6.015915 4.042077 2.082862 11 C 6.608614 3.990765 5.078276 3.763994 1.344943 12 C 4.094945 3.022499 5.800269 2.419327 1.446604 13 C 4.035097 2.885052 4.878642 1.403320 2.487917 14 C 2.848245 2.997862 5.891186 2.440480 3.845619 15 C 3.718632 3.811851 5.633199 2.949702 5.044163 16 C 1.734155 4.212778 7.180118 2.946749 4.274561 17 C 1.718466 6.312779 9.542331 4.991410 5.931427 18 C 2.540034 6.323728 8.796542 4.085655 5.333485 19 C 8.192875 11.534236 12.250010 7.963454 9.106253 20 C 3.986615 7.605369 9.491268 4.753977 6.024935 21 C 4.705212 8.676855 10.828256 6.063609 6.993462 22 C 6.079428 9.900339 11.621324 6.945289 7.892382 23 C 6.761651 10.172936 11.210312 6.748310 7.941832 24 C 6.292601 9.281445 9.924648 5.601964 7.102789 25 C 4.975587 7.967874 8.994025 4.472868 6.095852 26 C 5.262949 2.374742 3.622080 2.357034 2.981288 27 C 6.428715 3.623303 2.346591 2.643865 3.599082 28 C 7.598582 4.076002 1.343640 4.028239 4.600687 29 C 7.839998 3.615093 2.350490 4.941578 5.076046 30 C 6.918842 2.342552 3.607347 4.793818 4.656359 31 C 5.595021 1.355354 4.064573 3.683344 3.646885 32 H 8.051950 6.904976 6.651315 4.770917 3.124338 33 H 6.774552 3.368115 4.860064 4.238446 2.133846 34 H 4.139531 4.783911 5.734648 0.973455 3.216794 35 H 2.846553 2.273817 6.228472 3.356644 4.118187 36 H 2.454837 7.222969 10.621064 6.054073 6.856618 37 H 4.433103 8.678433 11.348430 6.563569 7.238795 38 H 6.778872 10.754325 12.659989 7.962218 8.730115 39 H 7.115256 9.728467 9.772090 5.791002 7.435749 40 H 4.914253 7.362801 8.002524 3.636278 5.619909 41 H 6.572541 4.511688 2.587929 2.244670 3.715235 42 H 8.874292 4.501554 2.594520 5.984748 6.037985 43 H 7.356580 2.554686 4.505878 5.763239 5.390886 44 H 4.134011 2.331776 6.137833 3.359719 2.076114 45 H 3.536187 3.864861 6.737857 2.713861 2.043652 46 H 4.210847 4.653847 5.518930 2.609310 5.163163 47 H 3.469562 4.388329 6.610864 3.935023 5.954092 48 H 4.613171 3.479259 4.914773 3.342506 5.238870 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457705 6.418034 0.000000 9 N 9.114917 11.203595 7.625499 0.000000 10 C 1.319911 1.359459 5.741789 9.892540 0.000000 11 C 2.203864 1.320524 5.641911 11.270539 2.087290 12 C 2.435436 3.601308 3.344738 9.965469 3.472419 13 C 3.303313 4.372521 2.957966 9.973701 4.272776 14 C 4.627360 5.866922 2.475143 10.039012 5.723434 15 C 5.746373 6.874879 3.182941 10.375924 6.757523 16 C 4.744596 6.429283 1.302480 8.885835 6.003439 17 C 6.063169 8.060070 2.305036 7.760465 7.381496 18 C 5.260534 7.368952 1.379567 6.862779 6.565681 19 C 8.190617 10.336724 6.483223 1.159635 9.053895 20 C 5.623845 7.852350 2.463281 5.388106 6.850046 21 C 6.506229 8.760224 3.726230 4.831167 7.694612 22 C 7.214966 9.469955 4.871039 3.508435 8.295458 23 C 7.143233 9.353044 5.080218 2.595384 8.127023 24 C 6.345969 8.504636 4.247568 3.510238 7.326810 25 C 5.535469 7.715220 2.868347 4.833068 6.647974 26 C 4.006524 4.281253 4.423653 11.317556 4.601672 27 C 4.350289 4.330123 5.192377 11.495548 4.678038 28 C 5.415464 4.866063 6.543561 12.811323 5.495350 29 C 6.108929 5.333535 7.212158 13.893696 6.176590 30 C 5.870098 5.290027 6.683872 13.756055 6.118718 31 C 4.887235 4.783517 5.352530 12.532906 5.380548 32 H 2.098876 2.150930 6.372563 9.604340 1.080692 33 H 3.231963 2.147886 6.119686 12.209899 3.147006 34 H 3.242352 4.981880 1.940900 8.135438 4.357394 35 H 5.105744 6.107530 3.316849 10.932717 6.143358 36 H 6.933387 8.957846 3.347532 7.717289 8.240945 37 H 6.869048 9.080851 4.065244 5.634842 8.084321 38 H 8.032458 10.272351 5.828236 3.489522 9.083111 39 H 6.610566 8.651844 4.887957 3.492829 7.467491 40 H 5.150238 7.212274 2.524450 5.647074 6.232648 41 H 4.139153 4.397174 4.943506 10.696288 4.476820 42 H 7.045854 6.041568 8.287036 14.896872 6.986020 43 H 6.668396 5.972489 7.441535 14.664007 6.893748 44 H 3.259705 3.972854 4.039815 10.880291 4.124324 45 H 2.514031 4.193948 2.734347 9.117862 3.749457 46 H 5.639175 6.896880 3.003335 9.653037 6.632664 47 H 6.652397 7.873282 3.486052 10.573407 7.727716 48 H 6.077924 6.861628 4.185737 11.333336 6.941000 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341582 1.553608 0.000000 14 C 4.761337 2.550049 1.564032 0.000000 15 C 5.836577 3.921448 2.559721 1.535478 0.000000 16 C 5.440377 2.967247 2.521463 1.506362 2.487613 17 C 7.216943 4.773056 4.811011 3.917131 4.685134 18 C 6.660136 4.353769 4.258105 3.669369 4.360609 19 C 10.316094 8.894189 8.894583 8.911595 9.277931 20 C 7.360536 5.317635 5.263901 4.932131 5.495803 21 C 8.329585 6.337216 6.494214 6.138191 6.787878 22 C 9.198922 7.409655 7.557017 7.334854 7.902991 23 C 9.201073 7.604630 7.592240 7.529727 7.943159 24 C 8.332453 6.780539 6.574043 6.590303 6.879247 25 C 7.369285 5.594516 5.325789 5.230671 5.568270 26 C 3.217637 2.512078 1.526220 2.538023 3.004557 27 C 3.594384 3.566233 2.532650 3.629418 3.683416 28 C 4.229752 4.701125 3.806255 4.779568 4.687501 29 C 4.541665 5.062647 4.350428 5.133906 5.129393 30 C 4.243789 4.382528 3.848951 4.427840 4.662612 31 C 3.587160 3.107733 2.563067 3.125028 3.627787 32 H 3.130628 4.458664 5.201527 6.632114 7.611757 33 H 1.080526 2.857289 3.530659 4.814873 5.834489 34 H 4.346096 2.647233 1.924678 2.497897 3.087412 35 H 4.881455 2.752479 2.166789 1.092306 2.155048 36 H 8.141678 5.731204 5.870042 4.953894 5.685130 37 H 8.568863 6.484971 6.782049 6.303503 7.067947 38 H 10.027327 8.262089 8.513496 8.264636 8.883915 39 H 8.584696 7.244494 6.919439 7.065971 7.216442 40 H 6.835174 5.128219 4.622183 4.608497 4.788934 41 H 3.891147 3.804711 2.724053 3.871298 3.833842 42 H 5.365318 6.107099 5.433258 6.185819 6.097779 43 H 4.904121 5.065623 4.698145 5.102180 5.375944 44 H 2.740737 1.090563 2.189783 2.811716 4.229954 45 H 3.310513 1.090417 2.180628 2.759253 4.195806 46 H 6.011888 4.217504 2.779043 2.168630 1.091928 47 H 6.795808 4.716803 3.511148 2.172376 1.092462 48 H 5.800225 4.242974 2.824059 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735737 6.614304 5.703149 0.000000 20 C 3.596455 2.537600 1.474765 4.228472 0.000000 21 C 4.717110 3.035206 2.503635 3.719968 1.400002 22 C 5.973026 4.411908 3.775580 2.453701 2.420792 23 C 6.316870 5.203204 4.267409 1.435750 2.792723 24 C 5.537988 4.938900 3.764607 2.454489 2.420651 25 C 4.155229 3.756301 2.486664 3.721080 1.399564 26 C 3.866601 6.243158 5.750800 10.267279 6.753486 27 C 4.883214 7.243198 6.559673 10.510815 7.370992 28 C 6.139023 8.536728 7.913682 11.847688 8.752701 29 C 6.585579 8.990664 8.553612 12.890570 9.543804 30 C 5.873346 8.211441 7.955668 12.701688 9.082106 31 C 4.526575 6.845413 6.597959 11.457365 7.748657 32 H 6.796872 7.995195 7.091400 8.860826 7.165867 33 H 5.699489 7.613048 7.191182 11.224744 8.043386 34 H 2.465317 4.208076 3.188193 7.078562 3.782446 35 H 2.119895 4.265969 4.328696 9.791873 5.699095 36 H 3.490292 1.079728 2.208207 6.610699 2.939268 37 H 4.822897 2.753920 2.728914 4.585227 2.160665 38 H 6.860243 5.078112 4.649192 2.674216 3.403875 39 H 6.179579 5.875420 4.633397 2.675613 3.403749 40 H 3.776945 4.022124 2.685675 4.594847 2.150319 41 H 4.905682 7.147525 6.289722 9.754634 6.914152 42 H 7.650985 10.058590 9.631630 13.909776 10.615933 43 H 6.516162 8.768650 8.653602 13.591677 9.855018 44 H 3.360135 5.098304 4.953731 9.792628 6.061809 45 H 2.574968 3.925696 3.505271 8.033483 4.421461 46 H 2.772035 4.808884 4.204796 8.592130 5.104875 47 H 2.697987 4.502180 4.416605 9.465981 5.610582 48 H 3.440247 5.717141 5.413443 10.251469 6.539547 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407759 1.399459 0.000000 24 C 2.788221 2.425582 1.398889 0.000000 25 C 2.413711 2.788630 2.407999 1.386175 0.000000 26 C 8.008967 9.046874 9.005010 7.912157 6.708773 27 C 8.685012 9.588954 9.348336 8.143220 7.066412 28 C 10.068235 10.972532 10.709577 9.484560 8.431851 29 C 10.821572 11.825534 11.689695 10.520344 9.386234 30 C 10.294557 11.398800 11.425357 10.350074 9.126723 31 C 8.937466 10.065906 10.152150 9.127164 7.871673 32 H 7.919892 8.351918 8.078740 7.333103 6.846553 33 H 9.042539 9.998706 10.057744 9.169798 8.123751 34 H 5.100138 5.985517 5.825319 4.715968 3.535677 35 H 6.793250 8.061661 8.386879 7.535413 6.162840 36 H 2.942311 4.261359 5.271711 5.279885 4.280022 37 H 1.084507 2.133703 3.385937 3.872477 3.401232 38 H 2.147356 1.083905 2.156639 3.407114 3.872505 39 H 3.872198 3.407246 2.156107 1.083986 2.147857 40 H 3.394855 3.872186 3.391292 2.142977 1.083572 41 H 8.246954 9.035997 8.663390 7.405576 6.430536 42 H 11.899724 12.892625 12.728963 11.540071 10.427758 43 H 11.020211 12.176614 12.286739 11.257997 10.001969 44 H 6.998936 8.151742 8.473165 7.720573 6.495947 45 H 5.339709 6.428823 6.726507 6.025687 4.851466 46 H 6.463756 7.450422 7.320656 6.160219 4.928990 47 H 6.816360 7.972999 8.115224 7.141777 5.825955 48 H 7.845073 8.947127 8.939494 7.825748 6.543603 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824642 2.428643 1.385082 0.000000 30 C 2.442791 2.786062 2.381293 1.390393 0.000000 31 C 1.394796 2.379030 2.720964 2.393795 1.384208 32 H 5.574541 5.511443 6.296903 7.067265 7.117618 33 H 3.037201 3.513642 3.888682 3.882930 3.446334 34 H 3.197243 3.608360 4.992946 5.876652 5.635547 35 H 2.756844 4.038618 4.997260 5.053567 4.097518 36 H 7.296614 8.318244 9.606647 10.030001 9.206174 37 H 8.305499 9.122056 10.490591 11.129298 10.478008 38 H 10.018003 10.604784 11.989123 12.811875 12.339431 39 H 8.140740 8.187712 9.476466 10.605268 10.576418 40 H 5.904386 6.147411 7.491344 8.494867 8.326411 41 H 2.145594 1.081631 2.146355 3.402947 3.867588 42 H 3.907610 3.404264 2.147052 1.083164 2.162607 43 H 3.409817 3.868991 3.377981 2.162604 1.083431 44 H 2.747689 3.986255 4.920861 4.979257 4.051824 45 H 3.461142 4.469761 5.690368 6.120160 5.428696 46 H 3.332286 3.678909 4.772969 5.479160 5.251425 47 H 4.011522 4.744114 5.669316 5.993575 5.429923 48 H 2.669545 3.206019 3.958732 4.274724 3.880705 31 32 33 34 35 31 C 0.000000 32 H 6.419498 0.000000 33 H 2.988497 4.161550 0.000000 34 H 4.435698 4.992927 4.912387 0.000000 35 H 2.821875 7.126018 4.730031 3.499223 0.000000 36 H 7.842656 8.806742 8.543868 5.247725 5.211178 37 H 9.099122 8.376414 9.216859 5.630119 6.805312 38 H 10.992092 9.096657 10.832119 7.006000 8.928834 39 H 9.429538 7.383441 9.446972 5.001387 8.073498 40 H 7.129076 6.497376 7.548111 2.760905 5.623675 41 H 3.366817 5.165873 4.088682 3.167196 4.521376 42 H 3.386802 7.828587 4.645089 6.929816 6.061176 43 H 2.135333 7.911462 3.972781 6.557248 4.569998 44 H 2.816107 5.159364 2.707767 3.629722 2.568534 45 H 4.111701 4.597296 3.801676 2.534820 3.068079 46 H 4.260575 7.379448 6.166140 2.658017 3.061182 47 H 4.435992 8.580429 6.760012 3.902138 2.514656 48 H 3.080638 7.836405 5.637044 3.751693 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336804 0.000000 38 H 4.727192 2.458532 0.000000 39 H 6.290390 4.956415 4.301632 0.000000 40 H 4.745901 4.297047 4.956069 2.473170 0.000000 41 H 8.223250 8.795606 10.074119 7.347525 5.466850 42 H 11.094003 12.212399 13.883406 11.584413 9.516767 43 H 9.714118 11.119753 13.085353 11.536917 9.243397 44 H 5.988691 7.001022 8.948191 8.245548 6.077290 45 H 4.831530 5.443229 7.241009 6.601243 4.560213 46 H 5.819945 6.901558 8.477879 6.381260 4.040754 47 H 5.394322 7.007770 8.907634 7.552510 5.154318 48 H 6.715017 8.126554 9.938026 8.087169 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950595 2.519668 0.000000 44 H 4.468587 5.975996 4.531948 0.000000 45 H 4.538938 7.175217 6.084261 1.772635 0.000000 46 H 3.518118 6.439638 6.086214 4.761953 4.406897 47 H 4.912554 6.913736 6.010934 4.912780 4.850447 48 H 3.563245 5.176531 4.579642 4.426461 4.754058 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322623 0.0729771 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5463106018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5038576463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000022 -0.000025 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2890 1727. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000435 0.000002322 0.000002020 2 9 -0.000001369 0.000003197 0.000000786 3 9 -0.000002597 0.000001046 0.000000917 4 8 -0.000002766 0.000002107 -0.000001152 5 7 -0.000003011 -0.000000273 0.000002132 6 7 0.000003069 -0.000002001 -0.000001204 7 7 -0.000000273 -0.000002619 -0.000000089 8 7 -0.000000611 0.000000858 -0.000000294 9 7 -0.000002075 -0.000002362 -0.000002863 10 6 0.000001870 0.000000782 0.000000620 11 6 0.000004498 0.000000696 -0.000000812 12 6 0.000003255 -0.000000749 0.000000698 13 6 0.000001705 0.000001150 0.000002451 14 6 -0.000000922 -0.000001214 -0.000000178 15 6 -0.000001012 0.000000132 -0.000000148 16 6 0.000001383 0.000000862 -0.000000243 17 6 0.000000116 0.000000384 0.000000410 18 6 0.000000150 -0.000000408 0.000000244 19 6 0.000005269 -0.000003967 0.000002505 20 6 -0.000000745 -0.000000291 -0.000000347 21 6 0.000000597 -0.000001455 -0.000001601 22 6 -0.000002084 0.000000398 -0.000001067 23 6 -0.000001263 -0.000001769 -0.000001228 24 6 -0.000001876 -0.000000971 -0.000004026 25 6 -0.000000376 -0.000000424 -0.000000111 26 6 0.000001016 0.000000364 0.000000027 27 6 -0.000000850 0.000000475 -0.000000039 28 6 0.000000551 -0.000000101 -0.000002073 29 6 -0.000000991 0.000001315 0.000002123 30 6 0.000000259 0.000001011 -0.000000284 31 6 0.000000960 0.000000285 -0.000000876 32 1 0.000001302 -0.000001701 -0.000000263 33 1 0.000001394 -0.000000078 0.000001225 34 1 -0.000000187 -0.000000375 -0.000000814 35 1 -0.000000008 0.000000890 0.000001048 36 1 -0.000000198 0.000000314 0.000000052 37 1 0.000000559 -0.000000496 0.000000245 38 1 0.000000674 -0.000001479 -0.000000063 39 1 -0.000000169 -0.000002193 -0.000001260 40 1 -0.000000855 -0.000000932 -0.000000850 41 1 -0.000000469 0.000000085 0.000000147 42 1 -0.000000087 0.000001164 0.000000644 43 1 0.000000071 0.000002049 0.000001242 44 1 0.000000162 0.000000355 0.000000707 45 1 0.000000635 -0.000000212 0.000001073 46 1 -0.000001468 0.000001209 -0.000000154 47 1 -0.000001550 0.000001217 0.000000366 48 1 -0.000001247 0.000001402 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005269 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004637 RMS 0.000000785 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 5.79D-10 DEPred=-2.47D-11 R=-2.34D+01 Trust test=-2.34D+01 RLast= 3.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00059 0.00260 0.00284 0.00387 Eigenvalues --- 0.00621 0.00743 0.00937 0.01408 0.01558 Eigenvalues --- 0.01807 0.01925 0.01939 0.02031 0.02058 Eigenvalues --- 0.02114 0.02154 0.02159 0.02184 0.02204 Eigenvalues --- 0.02206 0.02214 0.02233 0.02243 0.02262 Eigenvalues --- 0.02272 0.02311 0.02328 0.02386 0.02443 Eigenvalues --- 0.02537 0.02920 0.03215 0.04400 0.04770 Eigenvalues --- 0.05065 0.05131 0.05432 0.05539 0.05573 Eigenvalues --- 0.05712 0.05934 0.06263 0.06876 0.07364 Eigenvalues --- 0.07568 0.08034 0.08336 0.09562 0.12320 Eigenvalues --- 0.14072 0.14441 0.15023 0.15324 0.15659 Eigenvalues --- 0.15806 0.15965 0.15992 0.16002 0.16008 Eigenvalues --- 0.16014 0.16048 0.16054 0.16735 0.17208 Eigenvalues --- 0.18071 0.18732 0.20791 0.21541 0.21977 Eigenvalues --- 0.22404 0.22983 0.23025 0.23410 0.23997 Eigenvalues --- 0.24280 0.24505 0.24770 0.24960 0.25031 Eigenvalues --- 0.25169 0.25489 0.25711 0.26197 0.27065 Eigenvalues --- 0.28753 0.29610 0.29932 0.30542 0.31726 Eigenvalues --- 0.33083 0.33235 0.33733 0.34239 0.34540 Eigenvalues --- 0.34590 0.34691 0.35052 0.35111 0.35320 Eigenvalues --- 0.35499 0.35538 0.35541 0.35586 0.35604 Eigenvalues --- 0.35786 0.35911 0.36154 0.36411 0.37090 Eigenvalues --- 0.37220 0.38895 0.40955 0.42310 0.42764 Eigenvalues --- 0.43366 0.43492 0.44390 0.45764 0.45847 Eigenvalues --- 0.46416 0.46752 0.47178 0.47640 0.48104 Eigenvalues --- 0.48280 0.48364 0.50013 0.51295 0.52343 Eigenvalues --- 0.53041 0.53763 0.55049 0.55939 0.59613 Eigenvalues --- 0.64486 0.67918 1.28639 Eigenvalue 1 is 1.16D-05 Eigenvector: D6 D7 D5 D68 D64 1 -0.28721 -0.28449 -0.27359 0.26154 0.25990 D66 D67 D19 D63 D18 1 0.25476 0.21656 0.21546 0.21492 0.21018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.88459184D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03065 0.47933 0.24424 0.27169 -0.02591 Iteration 1 RMS(Cart)= 0.00007257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 -0.00001 0.00000 0.00000 2.53911 R5 2.65189 0.00000 -0.00001 0.00000 -0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00000 0.00000 0.00001 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 -0.00001 0.00000 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71317 0.00000 0.00001 0.00000 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00001 0.00000 0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00001 1.86317 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00001 0.00000 0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 -0.00001 0.00000 -0.00001 1.91468 A22 1.92935 0.00000 -0.00001 0.00000 -0.00001 1.92935 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92684 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00001 0.00000 0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14462 A41 2.15394 0.00000 -0.00001 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 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0.00000 0.00000 -0.02359 D106 3.10731 0.00000 -0.00003 0.00001 -0.00002 3.10729 D107 -3.13279 0.00000 0.00002 0.00000 0.00002 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00001 0.00000 0.00001 0.00514 D112 -3.13460 0.00000 0.00002 0.00000 0.00002 -3.13458 D113 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13960 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14011 0.00000 0.00001 0.00000 0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13205 0.00000 -0.00002 0.00000 -0.00002 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-5.641142D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991748 7.926003 6.672904 2 9 0 -2.016735 10.808376 2.836395 3 9 0 2.401851 9.484241 -0.008812 4 8 0 1.073551 8.395207 4.459999 5 7 0 1.118784 11.162753 5.088444 6 7 0 2.141109 10.899747 5.933419 7 7 0 2.716610 12.529650 4.474694 8 7 0 -0.509360 7.358215 6.484861 9 7 0 3.786668 4.284775 11.984528 10 6 0 3.070441 11.743931 5.526159 11 6 0 1.482701 12.129617 4.227273 12 6 0 -0.105887 10.394616 5.141450 13 6 0 -0.065424 9.168579 4.188095 14 6 0 -1.363903 8.315547 4.368362 15 6 0 -1.368296 7.099393 3.431003 16 6 0 -1.496638 7.856826 5.797025 17 6 0 -2.208033 7.236979 8.038246 18 6 0 -0.889381 7.009085 7.764274 19 6 0 2.996912 4.747994 11.272864 20 6 0 0.111149 6.432786 8.681742 21 6 0 -0.107146 6.404035 10.064320 22 6 0 0.833381 5.849595 10.917476 23 6 0 2.017876 5.320572 10.392502 24 6 0 2.251795 5.352503 9.013676 25 6 0 1.302026 5.905749 8.169081 26 6 0 0.056821 9.654383 2.746427 27 6 0 1.182322 9.332435 1.990235 28 6 0 1.304658 9.809475 0.695287 29 6 0 0.340837 10.608736 0.103105 30 6 0 -0.787648 10.936420 0.846298 31 6 0 -0.908125 10.458259 2.139695 32 1 0 4.035953 11.799310 6.008460 33 1 0 0.825724 12.505561 3.456182 34 1 0 0.919310 7.960283 5.317126 35 1 0 -2.220491 8.950642 4.131628 36 1 0 -2.756223 7.023480 8.943629 37 1 0 -1.010040 6.833109 10.484836 38 1 0 0.659243 5.832675 11.987168 39 1 0 3.171002 4.943596 8.610091 40 1 0 1.477343 5.927335 7.100003 41 1 0 1.958715 8.715610 2.422283 42 1 0 0.471861 10.964741 -0.911458 43 1 0 -1.573590 11.558361 0.434828 44 1 0 -0.944863 11.045793 4.893629 45 1 0 -0.215967 10.058827 6.173021 46 1 0 -0.485693 6.482549 3.612175 47 1 0 -2.261895 6.493573 3.598143 48 1 0 -1.360920 7.421078 2.387185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727218 5.419635 0.000000 4 O 4.652284 4.243742 4.787552 0.000000 5 N 5.466583 3.876698 5.517761 2.838363 0.000000 6 N 5.977977 5.185323 6.114062 3.095702 1.352148 7 N 7.655784 5.296354 5.429127 4.448986 2.190467 8 N 2.553428 5.242814 7.427175 2.771466 4.367533 9 N 9.349803 12.646153 13.145051 8.993063 10.098523 10 C 7.255462 5.830048 6.015739 4.042057 2.082865 11 C 6.608492 3.990773 5.078116 3.763959 1.344945 12 C 4.094825 3.022551 5.800235 2.419315 1.446604 13 C 4.035052 2.885073 4.878638 1.403317 2.487912 14 C 2.848251 2.997885 5.891214 2.440476 3.845626 15 C 3.718710 3.811901 5.633279 2.949674 5.044162 16 C 1.734157 4.212776 7.180142 2.946755 4.274538 17 C 1.718465 6.312743 9.542346 4.991406 5.931336 18 C 2.540034 6.323728 8.796560 4.085666 5.333456 19 C 8.192889 11.534249 12.249994 7.963454 9.106237 20 C 3.986615 7.605377 9.491281 4.753990 6.024923 21 C 4.705212 8.676846 10.828237 6.063598 6.993400 22 C 6.079430 9.900330 11.621296 6.945274 7.892320 23 C 6.761657 10.172946 11.210303 6.748311 7.941818 24 C 6.292603 9.281470 9.924669 5.601988 7.102828 25 C 4.975587 7.967902 8.994062 4.472906 6.095900 26 C 5.262916 2.374748 3.622079 2.357031 2.981273 27 C 6.428709 3.623307 2.346590 2.643854 3.599028 28 C 7.598583 4.076004 1.343638 4.028229 4.600624 29 C 7.839989 3.615090 2.350488 4.941570 5.075996 30 C 6.918815 2.342550 3.607345 4.793815 4.656341 31 C 5.594978 1.355356 4.064571 3.683346 3.646888 32 H 8.051867 6.904997 6.651120 4.770899 3.124342 33 H 6.774418 3.368107 4.859911 4.238405 2.133845 34 H 4.139527 4.783933 5.734630 0.973455 3.216815 35 H 2.846543 2.273834 6.228484 3.356642 4.118214 36 H 2.454835 7.222921 10.621077 6.054068 6.856509 37 H 4.433104 8.678412 11.348399 6.563548 7.238699 38 H 6.778876 10.754306 12.659943 7.962191 8.730023 39 H 7.115260 9.728506 9.772130 5.791043 7.435826 40 H 4.914251 7.362846 8.002597 3.636353 5.620013 41 H 6.572544 4.511692 2.587930 2.244652 3.715160 42 H 8.874291 4.501551 2.594515 5.984738 6.037925 43 H 7.356547 2.554678 4.505876 5.763237 5.390874 44 H 4.133841 2.331841 6.137822 3.359708 2.076120 45 H 3.536068 3.864927 6.737817 2.713841 2.043653 46 H 4.210930 4.653891 5.519022 2.609273 5.163141 47 H 3.469682 4.388381 6.610956 3.934997 5.954093 48 H 4.613234 3.479321 4.914864 3.342474 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457749 6.418052 0.000000 9 N 9.114913 11.203597 7.625498 0.000000 10 C 1.319911 1.359459 5.741828 9.892548 0.000000 11 C 2.203864 1.320521 5.641922 11.270528 2.087289 12 C 2.435439 3.601308 3.344739 9.965433 3.472421 13 C 3.303315 4.372488 2.957978 9.973692 4.272763 14 C 4.627376 5.866904 2.475136 10.038998 5.723436 15 C 5.746364 6.874841 3.182893 10.375862 6.757499 16 C 4.744595 6.429254 1.302479 8.885835 6.003430 17 C 6.063102 8.059986 2.305036 7.760482 7.381428 18 C 5.260527 7.368931 1.379567 6.862787 6.565677 19 C 8.190612 10.336723 6.483221 1.159634 9.053902 20 C 5.623856 7.852351 2.463277 5.388115 6.850063 21 C 6.506183 8.760175 3.726226 4.831175 7.694572 22 C 7.214916 9.469906 4.871032 3.508442 8.295416 23 C 7.143234 9.353046 5.080212 2.595390 8.127036 24 C 6.346034 8.504695 4.247558 3.510249 7.326889 25 C 5.535545 7.715284 2.868339 4.833078 6.648059 26 C 4.006508 4.281185 4.423669 11.317551 4.601633 27 C 4.350223 4.329984 5.192398 11.495538 4.677934 28 C 5.415383 4.865890 6.543585 12.811309 5.495220 29 C 6.108865 5.333385 7.212180 13.893684 6.176481 30 C 5.870074 5.289940 6.683891 13.756050 6.118662 31 C 4.887237 4.783470 5.352547 12.532905 5.380528 32 H 2.098876 2.150930 6.372610 9.604362 1.080692 33 H 3.231962 2.147882 6.119683 12.209881 3.147005 34 H 3.242384 4.981876 1.940925 8.135438 4.357413 35 H 5.105783 6.107533 3.316852 10.932718 6.143382 36 H 6.933301 8.957744 3.347533 7.717318 8.240860 37 H 6.868965 9.080766 4.065245 5.634846 8.084242 38 H 8.032373 10.272268 5.828231 3.489525 9.083031 39 H 6.610672 8.651947 4.887949 3.492838 7.467616 40 H 5.150377 7.212392 2.524441 5.647085 6.232795 41 H 4.139058 4.397010 4.943527 10.696273 4.476685 42 H 7.045776 6.041397 8.287060 14.896856 6.985891 43 H 6.668378 5.972415 7.441554 14.664003 6.893701 44 H 3.259712 3.972874 4.039792 10.880239 4.124338 45 H 2.514033 4.193958 2.734343 9.117805 3.749464 46 H 5.639140 6.896819 3.003278 9.652957 6.632614 47 H 6.652392 7.873250 3.485990 10.573332 7.727697 48 H 6.077921 6.861592 4.185697 11.333272 6.940978 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341552 1.553606 0.000000 14 C 4.761323 2.550059 1.564036 0.000000 15 C 5.836555 3.921454 2.559725 1.535478 0.000000 16 C 5.440342 2.967212 2.521454 1.506360 2.487617 17 C 7.216851 4.772957 4.810979 3.917130 4.685166 18 C 6.660104 4.353721 4.258096 3.669364 4.360591 19 C 10.316081 8.894152 8.894573 8.911582 9.277871 20 C 7.360524 5.317600 5.263896 4.932120 5.495760 21 C 8.329526 6.337143 6.494187 6.138180 6.787850 22 C 9.198864 7.409583 7.556989 7.334839 7.902952 23 C 9.201062 7.604593 7.592230 7.529712 7.943099 24 C 8.332492 6.780538 6.574052 6.590283 6.879165 25 C 7.369330 5.594524 5.325808 5.230656 5.568194 26 C 3.217580 2.512082 1.526223 2.538034 3.004593 27 C 3.594272 3.566212 2.532648 3.629437 3.683469 28 C 4.229620 4.701106 3.806255 4.779595 4.687576 29 C 4.541552 5.062640 4.350430 5.133934 5.129476 30 C 4.243724 4.382543 3.848958 4.427865 4.662685 31 C 3.587126 3.107759 2.563076 3.125045 3.627838 32 H 3.130627 4.458667 5.201516 6.632117 7.611729 33 H 1.080525 2.857291 3.530622 4.814848 5.834467 34 H 4.346093 2.647237 1.924679 2.497885 3.087350 35 H 4.881461 2.752518 2.166795 1.092305 2.155049 36 H 8.141567 5.731091 5.870005 4.953893 5.685169 37 H 8.568772 6.484875 6.782011 6.303498 7.067943 38 H 10.027239 8.261996 8.513456 8.264622 8.883887 39 H 8.584774 7.244521 6.919464 7.065952 7.216345 40 H 6.835269 5.128270 4.622229 4.608482 4.788835 41 H 3.891018 3.804670 2.724043 3.871314 3.833885 42 H 5.365192 6.107088 5.433259 6.185851 6.097873 43 H 4.904069 5.065644 4.698153 5.102206 5.376022 44 H 2.740761 1.090564 2.189778 2.811716 4.229970 45 H 3.310525 1.090418 2.180628 2.759272 4.195805 46 H 6.011846 4.217488 2.779040 2.168629 1.091928 47 H 6.795792 4.716811 3.511151 2.172375 1.092462 48 H 5.800210 4.242995 2.824065 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614322 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228483 0.000000 21 C 4.717106 3.035210 2.503635 3.719977 1.400001 22 C 5.973021 4.411915 3.775581 2.453710 2.420793 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537980 4.938904 3.764605 2.454499 2.420651 25 C 4.155222 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750799 10.267274 6.753488 27 C 4.883227 7.243196 6.559683 10.510806 7.371000 28 C 6.139042 8.536731 7.913695 11.847677 8.752711 29 C 6.585594 8.990659 8.553621 12.890560 9.543811 30 C 5.873353 8.211424 7.955671 12.701685 9.082111 31 C 4.526573 6.845386 6.597957 11.457365 7.748659 32 H 6.796871 7.995140 7.091407 8.860847 7.165898 33 H 5.699443 7.612946 7.191139 11.224723 8.043363 34 H 2.465322 4.208080 3.188209 7.078563 3.782461 35 H 2.119893 4.265966 4.328697 9.791874 5.699095 36 H 3.490291 1.079728 2.208208 6.610729 2.939274 37 H 4.822898 2.753924 2.728916 4.585233 2.160665 38 H 6.860239 5.078122 4.649194 2.674222 3.403877 39 H 6.179572 5.875426 4.633397 2.675618 3.403751 40 H 3.776937 4.022122 2.685670 4.594856 2.150317 41 H 4.905697 7.147530 6.289734 9.754620 6.914160 42 H 7.651004 10.058590 9.631641 13.909763 10.615941 43 H 6.516168 8.768628 8.653603 13.591674 9.855022 44 H 3.360073 5.098165 4.953655 9.792574 6.061749 45 H 2.574937 3.925585 3.505210 8.033426 4.421409 46 H 2.772043 4.808922 4.204775 8.592054 5.104822 47 H 2.697992 4.502229 4.416582 9.465909 5.610527 48 H 3.440248 5.717166 5.413425 10.251408 6.539507 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008945 9.046851 9.005005 7.912173 6.708798 27 C 8.684993 9.588930 9.348330 8.143239 7.066445 28 C 10.068217 10.972507 10.709570 9.484580 8.431884 29 C 10.821553 11.825508 11.689688 10.520362 9.386263 30 C 10.294539 11.398779 11.425354 10.350092 9.126749 31 C 8.937448 10.065886 10.152148 9.127181 7.871696 32 H 7.919865 8.351887 8.078768 7.333202 6.846656 33 H 9.042475 9.998642 10.057724 9.169822 8.123780 34 H 5.100135 5.985509 5.825321 4.715985 3.535708 35 H 6.793252 8.061660 8.386877 7.535405 6.162834 36 H 2.942324 4.261377 5.271731 5.279897 4.280028 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394852 3.872187 3.391295 2.142976 1.083572 41 H 8.246933 9.035969 8.663381 7.405595 6.430571 42 H 11.899705 12.892598 12.728955 11.540088 10.427787 43 H 11.020193 12.176594 12.286737 11.258013 10.001993 44 H 6.998838 8.151648 8.473109 7.720554 6.495934 45 H 5.339621 6.428734 6.726450 6.025666 4.851455 46 H 6.463718 7.450370 7.320579 6.160118 4.928898 47 H 6.816334 7.972959 8.115151 7.141668 5.825851 48 H 7.845045 8.947088 8.939434 7.825668 6.543533 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574501 5.511336 6.296763 7.067147 7.117557 33 H 3.037133 3.513530 3.888548 3.882806 3.446254 34 H 3.197242 3.608349 4.992935 5.876644 5.635548 35 H 2.756843 4.038621 4.997270 5.053580 4.097530 36 H 7.296587 8.318239 9.606647 10.029990 9.206148 37 H 8.305466 9.122025 10.490560 11.129266 10.477979 38 H 10.017967 10.604744 11.989081 12.811834 12.339396 39 H 8.140773 8.187750 9.476504 10.605303 10.576452 40 H 5.904439 6.147478 7.491410 8.494925 8.326461 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920864 4.979273 4.051860 45 H 3.461147 4.469738 5.690347 6.120156 5.428717 46 H 3.332322 3.678969 4.773052 5.479246 5.251497 47 H 4.011556 4.744168 5.669398 5.993669 5.430004 48 H 2.669587 3.206077 3.958821 4.274829 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419476 0.000000 33 H 2.988448 4.161548 0.000000 34 H 4.435703 4.992948 4.912374 0.000000 35 H 2.821880 7.126044 4.730021 3.499223 0.000000 36 H 7.842619 8.806669 8.543748 5.247730 5.211172 37 H 9.099092 8.376344 9.216763 5.630110 6.805321 38 H 10.992060 9.096585 10.832028 7.005984 8.928835 39 H 9.429570 7.383592 9.447032 5.001414 8.073490 40 H 7.129122 6.497541 7.548185 2.760966 5.623666 41 H 3.366817 5.165732 4.088563 3.167175 4.521379 42 H 3.386801 7.828443 4.644957 6.929807 6.061193 43 H 2.135332 7.911410 3.972717 6.557251 4.570012 44 H 2.816149 5.159377 2.707795 3.629719 2.568566 45 H 4.111733 4.597302 3.801689 2.534817 3.068140 46 H 4.260623 7.379391 6.166102 2.657930 3.061182 47 H 4.436045 8.580406 6.759996 3.902077 2.514658 48 H 3.080704 7.836376 5.637032 3.751632 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336817 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290403 4.956415 4.301633 0.000000 40 H 4.745901 4.297045 4.956070 2.473173 0.000000 41 H 8.223254 8.795572 10.074074 7.347564 5.466925 42 H 11.093998 12.212368 13.883362 11.584447 9.516825 43 H 9.714086 11.119724 13.085319 11.536949 9.243442 44 H 5.988533 7.000897 8.948076 8.245559 6.077318 45 H 4.831408 5.443120 7.240901 6.601246 4.560244 46 H 5.819993 6.901544 8.477837 6.381141 4.040634 47 H 5.394384 7.007779 8.907613 7.552378 5.154178 48 H 6.715051 8.126547 9.937995 8.087075 5.700672 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468565 5.976011 4.531989 0.000000 45 H 4.538889 7.175209 6.084292 1.772636 0.000000 46 H 3.518172 6.439736 6.086289 4.761949 4.406864 47 H 4.912601 6.913845 6.011024 4.912796 4.850449 48 H 3.563288 5.176647 4.579742 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729773 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5501348904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5076816801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000021 0.000036 -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 6.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1638 135. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000280 0.000001234 0.000000781 2 9 0.000000089 0.000001421 0.000001361 3 9 -0.000001299 0.000000415 -0.000000054 4 8 -0.000000563 -0.000000123 -0.000000780 5 7 0.000000553 -0.000000432 0.000001069 6 7 0.000001008 -0.000000925 0.000000101 7 7 0.000001242 -0.000000466 0.000000704 8 7 -0.000000306 0.000000684 -0.000000191 9 7 -0.000000513 -0.000002702 -0.000001842 10 6 0.000001282 -0.000001328 -0.000000728 11 6 0.000001914 -0.000000408 0.000000225 12 6 0.000001248 0.000000530 0.000000144 13 6 0.000000247 -0.000000288 0.000000688 14 6 0.000000140 0.000001190 0.000000425 15 6 -0.000001056 0.000000828 0.000000017 16 6 -0.000000120 0.000000436 0.000000026 17 6 0.000000116 0.000000368 0.000000326 18 6 -0.000000363 -0.000000166 0.000000353 19 6 -0.000000030 -0.000002161 -0.000001477 20 6 -0.000000086 -0.000000631 -0.000000105 21 6 0.000000616 -0.000000867 -0.000000239 22 6 0.000000194 -0.000001235 -0.000001144 23 6 -0.000000109 -0.000001834 -0.000000828 24 6 -0.000000826 -0.000001354 -0.000001107 25 6 -0.000000256 -0.000001145 -0.000000437 26 6 -0.000000284 0.000000689 0.000000384 27 6 -0.000000617 0.000000301 0.000000184 28 6 -0.000000319 0.000000423 -0.000000526 29 6 -0.000000416 0.000001111 0.000000672 30 6 0.000000092 0.000001379 0.000000532 31 6 0.000000462 0.000001002 0.000000786 32 1 0.000001395 -0.000001709 -0.000000221 33 1 0.000001048 0.000000267 0.000000495 34 1 -0.000000314 -0.000000023 -0.000000308 35 1 -0.000000203 0.000001571 0.000000662 36 1 0.000000194 0.000000638 0.000000470 37 1 0.000000274 -0.000000328 0.000000019 38 1 0.000000368 -0.000001444 -0.000000640 39 1 -0.000000759 -0.000001839 -0.000001443 40 1 -0.000000641 -0.000000795 -0.000000982 41 1 -0.000000688 -0.000000112 -0.000000341 42 1 -0.000000463 0.000001164 0.000000435 43 1 0.000000029 0.000001848 0.000001075 44 1 0.000000617 0.000001019 0.000000811 45 1 0.000000899 0.000000039 0.000000455 46 1 -0.000001487 0.000001003 -0.000000125 47 1 -0.000001405 0.000001367 0.000000234 48 1 -0.000001185 0.000001384 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002702 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000535 RMS 0.000000151 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -5.26D-10 DEPred=-5.64D-10 R= 9.33D-01 Trust test= 9.33D-01 RLast= 3.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00014 0.00251 0.00298 0.00468 0.00674 Eigenvalues --- 0.00775 0.00892 0.01037 0.01282 0.01634 Eigenvalues --- 0.01759 0.01839 0.01955 0.01963 0.02005 Eigenvalues --- 0.02105 0.02127 0.02154 0.02170 0.02191 Eigenvalues --- 0.02203 0.02215 0.02219 0.02241 0.02245 Eigenvalues --- 0.02269 0.02306 0.02384 0.02456 0.02515 Eigenvalues --- 0.02568 0.02736 0.03523 0.04503 0.04641 Eigenvalues --- 0.05045 0.05182 0.05208 0.05594 0.05656 Eigenvalues --- 0.05786 0.05996 0.06541 0.06890 0.07771 Eigenvalues --- 0.07967 0.08238 0.08729 0.09469 0.11434 Eigenvalues --- 0.13105 0.14687 0.15080 0.15387 0.15568 Eigenvalues --- 0.15882 0.15953 0.15994 0.15999 0.16006 Eigenvalues --- 0.16016 0.16040 0.16073 0.17260 0.17713 Eigenvalues --- 0.18110 0.19184 0.20823 0.21541 0.21962 Eigenvalues --- 0.22221 0.22638 0.23426 0.23529 0.23762 Eigenvalues --- 0.24088 0.24393 0.24746 0.25007 0.25124 Eigenvalues --- 0.25364 0.25592 0.26057 0.26122 0.28088 Eigenvalues --- 0.29088 0.29490 0.30160 0.30905 0.32765 Eigenvalues --- 0.33061 0.33308 0.33781 0.34209 0.34549 Eigenvalues --- 0.34601 0.34680 0.35070 0.35165 0.35487 Eigenvalues --- 0.35498 0.35538 0.35573 0.35596 0.35627 Eigenvalues --- 0.35877 0.36059 0.36150 0.36553 0.36886 Eigenvalues --- 0.38118 0.39810 0.41446 0.42271 0.43010 Eigenvalues --- 0.43411 0.44001 0.44577 0.45881 0.46070 Eigenvalues --- 0.46781 0.46886 0.47145 0.47465 0.47929 Eigenvalues --- 0.48189 0.49457 0.50843 0.51629 0.52725 Eigenvalues --- 0.53549 0.54582 0.55488 0.57428 0.59990 Eigenvalues --- 0.64151 0.66796 1.28831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.16132744D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12125 0.02590 0.30307 0.41137 0.13841 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.979586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925974 6.672890 2 9 0 -2.016729 10.808382 2.836416 3 9 0 2.401842 9.484257 -0.008819 4 8 0 1.073546 8.395179 4.459982 5 7 0 1.118796 11.162730 5.088443 6 7 0 2.141134 10.899708 5.933398 7 7 0 2.716614 12.529640 4.474696 8 7 0 -0.509361 7.358211 6.484858 9 7 0 3.786673 4.284828 11.984552 10 6 0 3.070460 11.743899 5.526140 11 6 0 1.482702 12.129609 4.227284 12 6 0 -0.105874 10.394595 5.141453 13 6 0 -0.065422 9.168562 4.188090 14 6 0 -1.363907 8.315540 4.368357 15 6 0 -1.368313 7.099392 3.430990 16 6 0 -1.496642 7.856813 5.797018 17 6 0 -2.208041 7.236953 8.038234 18 6 0 -0.889386 7.009074 7.764268 19 6 0 2.996917 4.748038 11.272881 20 6 0 0.111147 6.432787 8.681741 21 6 0 -0.107156 6.404035 10.064318 22 6 0 0.833373 5.849608 10.917479 23 6 0 2.017879 5.320601 10.392513 24 6 0 2.251804 5.352533 9.013688 25 6 0 1.302033 5.905765 8.169087 26 6 0 0.056820 9.654378 2.746427 27 6 0 1.182316 9.332431 1.990228 28 6 0 1.304654 9.809487 0.695286 29 6 0 0.340837 10.608765 0.103118 30 6 0 -0.787644 10.936446 0.846317 31 6 0 -0.908122 10.458267 2.139708 32 1 0 4.035978 11.799270 6.008429 33 1 0 0.825714 12.505567 3.456209 34 1 0 0.919311 7.960263 5.317113 35 1 0 -2.220490 8.950645 4.131629 36 1 0 -2.756234 7.023448 8.943614 37 1 0 -1.010059 6.833097 10.484828 38 1 0 0.659229 5.832687 11.987170 39 1 0 3.171019 4.943638 8.610108 40 1 0 1.477357 5.927352 7.100011 41 1 0 1.958706 8.715594 2.422265 42 1 0 0.471863 10.964783 -0.911440 43 1 0 -1.573582 11.558399 0.434857 44 1 0 -0.944851 11.045777 4.893643 45 1 0 -0.215947 10.058800 6.173023 46 1 0 -0.485717 6.482539 3.612159 47 1 0 -2.261919 6.493580 3.598127 48 1 0 -1.360934 7.421084 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652289 4.243738 4.787551 0.000000 5 N 5.466599 3.876688 5.517749 2.838372 0.000000 6 N 5.978001 5.185312 6.114034 3.095701 1.352148 7 N 7.655800 5.296341 5.429120 4.449006 2.190467 8 N 2.553427 5.242801 7.427181 2.771466 4.367521 9 N 9.349801 12.646130 13.145066 8.993063 10.098486 10 C 7.255484 5.830034 6.015713 4.042065 2.082865 11 C 6.608503 3.990761 5.078117 3.763978 1.344945 12 C 4.094839 3.022546 5.800229 2.419318 1.446603 13 C 4.035057 2.885070 4.878638 1.403316 2.487914 14 C 2.848250 2.997879 5.891217 2.440475 3.845625 15 C 3.718698 3.811898 5.633289 2.949672 5.044164 16 C 1.734157 4.212768 7.180146 2.946756 4.274539 17 C 1.718465 6.312735 9.542352 4.991412 5.931345 18 C 2.540034 6.323715 8.796568 4.085670 5.333451 19 C 8.192887 11.534226 12.250006 7.963454 9.106201 20 C 3.986614 7.605361 9.491291 4.753993 6.024908 21 C 4.705210 8.676826 10.828247 6.063604 6.993388 22 C 6.079428 9.900308 11.621307 6.945278 7.892300 23 C 6.761656 10.172924 11.210315 6.748312 7.941787 24 C 6.292603 9.281452 9.924681 5.601984 7.102791 25 C 4.975588 7.967887 8.994072 4.472902 6.095870 26 C 5.262918 2.374748 3.622078 2.357029 2.981269 27 C 6.428711 3.623307 2.346590 2.643853 3.599023 28 C 7.598586 4.076004 1.343637 4.028227 4.600613 29 C 7.839990 3.615091 2.350487 4.941568 5.075979 30 C 6.918816 2.342551 3.607344 4.793813 4.656324 31 C 5.594978 1.355356 4.064570 3.683343 3.646876 32 H 8.051893 6.904983 6.651087 4.770904 3.124341 33 H 6.774422 3.368095 4.859929 4.238429 2.133846 34 H 4.139535 4.783928 5.734632 0.973454 3.216812 35 H 2.846544 2.273825 6.228484 3.356640 4.118210 36 H 2.454834 7.222913 10.621083 6.054075 6.856520 37 H 4.433100 8.678392 11.348408 6.563557 7.238697 38 H 6.778872 10.754283 12.659954 7.962197 8.730006 39 H 7.115261 9.728488 9.772142 5.791034 7.435782 40 H 4.914253 7.362834 8.002606 3.636342 5.619978 41 H 6.572547 4.511692 2.587931 2.244652 3.715162 42 H 8.874293 4.501552 2.594514 5.984736 6.037906 43 H 7.356547 2.554680 4.505875 5.763235 5.390855 44 H 4.133849 2.331836 6.137820 3.359711 2.076118 45 H 3.536089 3.864924 6.737810 2.713842 2.043653 46 H 4.210915 4.653889 5.519039 2.609271 5.163145 47 H 3.469666 4.388375 6.610967 3.934997 5.954095 48 H 4.613226 3.479321 4.914871 3.342468 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457739 6.418048 0.000000 9 N 9.114873 11.203565 7.625498 0.000000 10 C 1.319911 1.359459 5.741822 9.892512 0.000000 11 C 2.203863 1.320521 5.641915 11.270496 2.087289 12 C 2.435438 3.601308 3.344722 9.965399 3.472420 13 C 3.303310 4.372495 2.957972 9.973681 4.272762 14 C 4.627374 5.866907 2.475137 10.039001 5.723436 15 C 5.746361 6.874849 3.182907 10.375888 6.757500 16 C 4.744600 6.429259 1.302479 8.885835 6.003435 17 C 6.063121 8.059998 2.305037 7.760481 7.381447 18 C 5.260530 7.368933 1.379567 6.862786 6.565682 19 C 8.190574 10.336693 6.483222 1.159634 9.053868 20 C 5.623845 7.852343 2.463278 5.388114 6.850056 21 C 6.506181 8.760170 3.726225 4.831173 7.694573 22 C 7.214903 9.469893 4.871032 3.508441 8.295407 23 C 7.143202 9.353022 5.080213 2.595390 8.127009 24 C 6.345990 8.504666 4.247559 3.510249 7.326851 25 C 5.535510 7.715263 2.868341 4.833077 6.648031 26 C 4.006494 4.281186 4.423665 11.317545 4.601623 27 C 4.350205 4.329988 5.192400 11.495542 4.677921 28 C 5.415358 4.865882 6.543589 12.811315 5.495196 29 C 6.108836 5.333364 7.212180 13.893683 6.176450 30 C 5.870050 5.289918 6.683888 13.756041 6.118635 31 C 4.887220 4.783458 5.352540 12.532893 5.380510 32 H 2.098875 2.150930 6.372606 9.604324 1.080692 33 H 3.231962 2.147883 6.119675 12.209852 3.147005 34 H 3.242375 4.981884 1.940928 8.135437 4.357412 35 H 5.105780 6.107528 3.316850 10.932715 6.143378 36 H 6.933326 8.957759 3.347534 7.717316 8.240883 37 H 6.868979 9.080770 4.065243 5.634845 8.084257 38 H 8.032367 10.272258 5.828230 3.489524 9.083027 39 H 6.610614 8.651910 4.887950 3.492840 7.467565 40 H 5.150331 7.212367 2.524444 5.647085 6.232758 41 H 4.139044 4.397026 4.943532 10.696283 4.476680 42 H 7.045744 6.041370 8.287061 14.896858 6.985855 43 H 6.668354 5.972386 7.441549 14.663990 6.893671 44 H 3.259713 3.972870 4.039772 10.880199 4.124337 45 H 2.514036 4.193957 2.734321 9.117762 3.749465 46 H 5.639138 6.896834 3.003292 9.652990 6.632619 47 H 6.652393 7.873257 3.486009 10.573370 7.727700 48 H 6.077912 6.861596 4.185707 11.333297 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836563 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967211 2.521453 1.506361 2.487618 17 C 7.216857 4.772961 4.810981 3.917131 4.685164 18 C 6.660101 4.353712 4.258093 3.669365 4.360599 19 C 10.316050 8.894118 8.894562 8.911584 9.277896 20 C 7.360512 5.317580 5.263891 4.932122 5.495776 21 C 8.329515 6.337126 6.494183 6.138180 6.787862 22 C 9.198846 7.409560 7.556982 7.334840 7.902968 23 C 9.201035 7.604562 7.592220 7.529714 7.943122 24 C 8.332463 6.780504 6.574041 6.590287 6.879192 25 C 7.369308 5.594495 5.325798 5.230661 5.568219 26 C 3.217584 2.512079 1.526222 2.538033 3.004594 27 C 3.594281 3.566209 2.532647 3.629438 3.683473 28 C 4.229619 4.701100 3.806255 4.779597 4.687585 29 C 4.541538 5.062632 4.350428 5.133936 5.129486 30 C 4.243707 4.382535 3.848957 4.427866 4.662693 31 C 3.587116 3.107753 2.563075 3.125043 3.627841 32 H 3.130626 4.458665 5.201513 6.632117 7.611729 33 H 1.080526 2.857290 3.530634 4.814850 5.834477 34 H 4.346100 2.647231 1.924676 2.497888 3.087358 35 H 4.881455 2.752515 2.166793 1.092306 2.155049 36 H 8.141575 5.731097 5.870008 4.953893 5.685166 37 H 8.568767 6.484865 6.782009 6.303496 7.067948 38 H 10.027222 8.261975 8.513450 8.264621 8.883900 39 H 8.584739 7.244483 6.919450 7.065956 7.216376 40 H 6.835246 5.128238 4.622217 4.608487 4.788865 41 H 3.891037 3.804670 2.724043 3.871314 3.833888 42 H 5.365175 6.107079 5.433258 6.185854 6.097885 43 H 4.904045 5.065635 4.698151 5.102207 5.376030 44 H 2.740756 1.090564 2.189779 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759273 4.195806 46 H 6.011859 4.217488 2.779040 2.168628 1.091927 47 H 6.795797 4.716811 3.511151 2.172376 1.092462 48 H 5.800214 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717106 3.035208 2.503634 3.719976 1.400001 22 C 5.973020 4.411914 3.775579 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938904 3.764605 2.454499 2.420651 25 C 4.155224 3.756303 2.486662 3.721089 1.399563 26 C 3.866599 6.243138 5.750798 10.267267 6.753485 27 C 4.883228 7.243199 6.559686 10.510809 7.371004 28 C 6.139044 8.536735 7.913700 11.847681 8.752716 29 C 6.585595 8.990660 8.553622 12.890559 9.543811 30 C 5.873352 8.211423 7.955669 12.701675 9.082106 31 C 4.526570 6.845383 6.597952 11.457352 7.748651 32 H 6.796878 7.995163 7.091415 8.860812 7.165894 33 H 5.699442 7.612945 7.191133 11.224694 8.043349 34 H 2.465327 4.208089 3.188215 7.078561 3.782464 35 H 2.119893 4.265965 4.328696 9.791871 5.699093 36 H 3.490292 1.079728 2.208208 6.610728 2.939274 37 H 4.822895 2.753921 2.728915 4.585233 2.160665 38 H 6.860237 5.078119 4.649193 2.674221 3.403876 39 H 6.179573 5.875426 4.633396 2.675618 3.403750 40 H 3.776940 4.022123 2.685671 4.594855 2.150317 41 H 4.905700 7.147536 6.289741 9.754629 6.914168 42 H 7.651006 10.058592 9.631643 13.909763 10.615942 43 H 6.516167 8.768625 8.653598 13.591661 9.855015 44 H 3.360067 5.098161 4.953639 9.792535 6.061724 45 H 2.574938 3.925592 3.505198 8.033383 4.421383 46 H 2.772040 4.808917 4.204783 8.592084 5.104840 47 H 2.697994 4.502228 4.416595 9.465946 5.610550 48 H 3.440249 5.717165 5.413433 10.251431 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008942 9.046846 9.004999 7.912167 6.708793 27 C 8.684997 9.588933 9.348333 8.143242 7.066447 28 C 10.068221 10.972511 10.709575 9.484585 8.431890 29 C 10.821551 11.825506 11.689687 10.520362 9.386265 30 C 10.294531 11.398769 11.425346 10.350086 9.126745 31 C 8.937438 10.065874 10.152137 9.127171 7.871688 32 H 7.919871 8.351882 8.078741 7.333162 6.846627 33 H 9.042459 9.998621 10.057699 9.169799 8.123762 34 H 5.100141 5.985512 5.825320 4.715979 3.535703 35 H 6.793247 8.061655 8.386874 7.535405 6.162835 36 H 2.942323 4.261376 5.271731 5.279897 4.280028 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246943 9.035979 8.663390 7.405602 6.430577 42 H 11.899704 12.892596 12.728955 11.540091 10.427791 43 H 11.020181 12.176580 12.286725 11.258006 10.001988 44 H 6.998813 8.151617 8.473073 7.720518 6.495903 45 H 5.339599 6.428704 6.726410 6.025622 4.851416 46 H 6.463732 7.450390 7.320607 6.160151 4.928927 47 H 6.816351 7.972982 8.115184 7.141707 5.825887 48 H 7.845055 8.947102 8.939454 7.825693 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574489 5.511318 6.296734 7.067112 7.117528 33 H 3.037148 3.513554 3.888564 3.882806 3.446244 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756840 4.038620 4.997269 5.053579 4.097527 36 H 7.296588 8.318243 9.606651 10.029991 9.206146 37 H 8.305463 9.122029 10.490564 11.129263 10.477970 38 H 10.017962 10.604748 11.989085 12.811830 12.339385 39 H 8.140766 8.187751 9.476509 10.605304 10.576447 40 H 5.904434 6.147479 7.491415 8.494929 8.326460 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986253 4.920862 4.979267 4.051853 45 H 3.461144 4.469735 5.690342 6.120148 5.428711 46 H 3.332326 3.678978 4.773066 5.479261 5.251507 47 H 4.011557 4.744172 5.669406 5.993678 5.430010 48 H 2.669587 3.206078 3.958828 4.274839 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419457 0.000000 33 H 2.988445 4.161548 0.000000 34 H 4.435700 4.992946 4.912384 0.000000 35 H 2.821876 7.126040 4.730013 3.499225 0.000000 36 H 7.842617 8.806698 8.543747 5.247739 5.211172 37 H 9.099081 8.376367 9.216750 5.630120 6.805314 38 H 10.992047 9.096587 10.832006 7.005990 8.928828 39 H 9.429560 7.383534 9.447006 5.001404 8.073491 40 H 7.129117 6.497500 7.548169 2.760954 5.623670 41 H 3.366816 5.165722 4.088595 3.167177 4.521377 42 H 3.386801 7.828402 4.644952 6.929807 6.061193 43 H 2.135332 7.911377 3.972696 6.557249 4.570010 44 H 2.816145 5.159376 2.707786 3.629714 2.568559 45 H 4.111729 4.597303 3.801685 2.534807 3.068142 46 H 4.260628 7.379394 6.166120 2.657939 3.061181 47 H 4.436045 8.580408 6.760001 3.902088 2.514658 48 H 3.080708 7.836368 5.637042 3.751636 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727212 2.458531 0.000000 39 H 6.290403 4.956415 4.301633 0.000000 40 H 4.745902 4.297045 4.956069 2.473172 0.000000 41 H 8.223260 8.795583 10.074086 7.347568 5.466927 42 H 11.093999 12.212365 13.883359 11.584451 9.516831 43 H 9.714082 11.119710 13.085303 11.536942 9.243440 44 H 5.988531 7.000877 8.948045 8.245520 6.077287 45 H 4.831418 5.443109 7.240875 6.601197 4.560202 46 H 5.819987 6.901551 8.477855 6.381178 4.040669 47 H 5.394380 7.007786 8.907633 7.552423 5.154220 48 H 6.715049 8.126552 9.938007 8.087104 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976004 4.531981 0.000000 45 H 4.538887 7.175201 6.084285 1.772636 0.000000 46 H 3.518179 6.439753 6.086300 4.761947 4.406863 47 H 4.912603 6.913857 6.011030 4.912791 4.850452 48 H 3.563285 5.176660 4.579753 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510912508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086380278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000030 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2858 883. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2210 1159. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000136 0.000001235 0.000000676 2 9 0.000000266 0.000001589 0.000000982 3 9 -0.000000915 0.000000182 -0.000000366 4 8 -0.000000282 -0.000000090 -0.000000186 5 7 0.000001202 0.000000025 0.000000101 6 7 0.000000973 -0.000000855 0.000000347 7 7 0.000001150 -0.000000879 -0.000000095 8 7 -0.000000496 0.000000043 0.000000088 9 7 -0.000000267 -0.000002742 -0.000001738 10 6 0.000001433 -0.000001291 0.000000081 11 6 0.000001140 -0.000000294 0.000000451 12 6 0.000000830 0.000000259 0.000000411 13 6 -0.000000158 0.000000590 0.000000167 14 6 -0.000000363 0.000000954 0.000000353 15 6 -0.000001207 0.000001134 0.000000190 16 6 0.000000015 0.000000621 0.000000412 17 6 0.000000085 0.000000551 0.000000388 18 6 0.000000073 0.000000145 -0.000000256 19 6 -0.000000003 -0.000002409 -0.000001274 20 6 -0.000000154 -0.000000520 -0.000000421 21 6 0.000000223 -0.000000753 -0.000000270 22 6 0.000000042 -0.000001253 -0.000000647 23 6 -0.000000230 -0.000001698 -0.000000987 24 6 -0.000000538 -0.000001520 -0.000001252 25 6 -0.000000456 -0.000000973 -0.000000840 26 6 -0.000000051 0.000000658 0.000000176 27 6 -0.000000551 0.000000363 -0.000000013 28 6 -0.000000675 0.000000618 0.000000156 29 6 -0.000000353 0.000001018 0.000000320 30 6 -0.000000144 0.000001391 0.000000770 31 6 0.000000111 0.000001174 0.000000702 32 1 0.000001607 -0.000001656 -0.000000190 33 1 0.000001418 0.000000129 0.000000813 34 1 -0.000000171 -0.000000261 -0.000000187 35 1 -0.000000140 0.000001334 0.000000748 36 1 0.000000218 0.000000608 0.000000450 37 1 0.000000556 -0.000000396 -0.000000005 38 1 0.000000484 -0.000001425 -0.000000605 39 1 -0.000000718 -0.000001889 -0.000001390 40 1 -0.000000723 -0.000000830 -0.000000747 41 1 -0.000000636 -0.000000006 -0.000000314 42 1 -0.000000526 0.000001190 0.000000467 43 1 0.000000006 0.000001785 0.000001062 44 1 0.000000997 0.000000559 0.000000836 45 1 0.000000826 0.000000072 0.000000468 46 1 -0.000001285 0.000000713 -0.000000222 47 1 -0.000001264 0.000001492 0.000000205 48 1 -0.000001213 0.000001309 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002742 RMS 0.000000848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000299 RMS 0.000000089 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -6.78D-11 DEPred=-2.98D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00260 0.00489 0.00575 0.00699 Eigenvalues --- 0.00754 0.01038 0.01092 0.01398 0.01615 Eigenvalues --- 0.01731 0.01834 0.01947 0.01982 0.02059 Eigenvalues --- 0.02118 0.02136 0.02156 0.02169 0.02190 Eigenvalues --- 0.02204 0.02216 0.02238 0.02244 0.02252 Eigenvalues --- 0.02271 0.02292 0.02422 0.02508 0.02541 Eigenvalues --- 0.02682 0.03003 0.03678 0.04282 0.04550 Eigenvalues --- 0.04958 0.05215 0.05318 0.05528 0.05589 Eigenvalues --- 0.05752 0.05967 0.06438 0.07197 0.07772 Eigenvalues --- 0.07829 0.08175 0.08750 0.09373 0.11644 Eigenvalues --- 0.12659 0.14817 0.15011 0.15296 0.15591 Eigenvalues --- 0.15926 0.15961 0.15994 0.16003 0.16005 Eigenvalues --- 0.16020 0.16034 0.16083 0.16889 0.17431 Eigenvalues --- 0.17859 0.19104 0.20184 0.21481 0.21912 Eigenvalues --- 0.22072 0.22606 0.22864 0.23428 0.23621 Eigenvalues --- 0.24180 0.24319 0.24720 0.24983 0.25038 Eigenvalues --- 0.25136 0.25421 0.25636 0.26150 0.27321 Eigenvalues --- 0.28077 0.29239 0.29764 0.30642 0.31701 Eigenvalues --- 0.32777 0.33213 0.33778 0.34367 0.34540 Eigenvalues --- 0.34593 0.34643 0.35125 0.35290 0.35460 Eigenvalues --- 0.35517 0.35527 0.35563 0.35585 0.35627 Eigenvalues --- 0.35870 0.36015 0.36077 0.36395 0.36876 Eigenvalues --- 0.37980 0.39233 0.41301 0.41820 0.42979 Eigenvalues --- 0.43227 0.43963 0.44845 0.45659 0.45909 Eigenvalues --- 0.46466 0.47092 0.47379 0.47867 0.48117 Eigenvalues --- 0.48341 0.50706 0.51175 0.51467 0.52802 Eigenvalues --- 0.53394 0.54694 0.55063 0.57378 0.60039 Eigenvalues --- 0.64434 0.67245 1.29814 Eigenvalue 1 is 6.04D-09 Eigenvector: D7 D6 D5 D52 D48 1 0.30226 0.26440 0.24214 0.18905 0.18901 D50 D76 D34 D63 D33 1 0.18272 0.17735 0.17654 -0.17559 0.17327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-6.19323921D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13075 0.16996 0.02251 0.50493 0.17186 Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000008 0.000004 NO Predicted change in Energy=-1.211329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925972 6.672892 2 9 0 -2.016736 10.808370 2.836406 3 9 0 2.401851 9.484263 -0.008811 4 8 0 1.073544 8.395186 4.459988 5 7 0 1.118794 11.162735 5.088441 6 7 0 2.141125 10.899715 5.933403 7 7 0 2.716620 12.529635 4.474695 8 7 0 -0.509360 7.358217 6.484861 9 7 0 3.786673 4.284812 11.984544 10 6 0 3.070457 11.743900 5.526146 11 6 0 1.482708 12.129608 4.227278 12 6 0 -0.105879 10.394604 5.141449 13 6 0 -0.065424 9.168567 4.188092 14 6 0 -1.363909 8.315544 4.368360 15 6 0 -1.368315 7.099395 3.430994 16 6 0 -1.496642 7.856817 5.797021 17 6 0 -2.208041 7.236951 8.038236 18 6 0 -0.889385 7.009076 7.764271 19 6 0 2.996918 4.748027 11.272876 20 6 0 0.111149 6.432788 8.681742 21 6 0 -0.107152 6.404036 10.064319 22 6 0 0.833377 5.849606 10.917479 23 6 0 2.017880 5.320595 10.392510 24 6 0 2.251803 5.352528 9.013685 25 6 0 1.302033 5.905763 8.169086 26 6 0 0.056819 9.654378 2.746427 27 6 0 1.182320 9.332436 1.990233 28 6 0 1.304659 9.809488 0.695289 29 6 0 0.340838 10.608758 0.103116 30 6 0 -0.787647 10.936435 0.846310 31 6 0 -0.908126 10.458260 2.139703 32 1 0 4.035973 11.799270 6.008440 33 1 0 0.825725 12.505562 3.456196 34 1 0 0.919312 7.960279 5.317124 35 1 0 -2.220493 8.950648 4.131633 36 1 0 -2.756233 7.023442 8.943615 37 1 0 -1.010053 6.833100 10.484831 38 1 0 0.659235 5.832684 11.987170 39 1 0 3.171016 4.943630 8.610103 40 1 0 1.477354 5.927351 7.100009 41 1 0 1.958713 8.715606 2.422275 42 1 0 0.471865 10.964772 -0.911443 43 1 0 -1.573587 11.558381 0.434845 44 1 0 -0.944853 11.045786 4.893630 45 1 0 -0.215959 10.058815 6.173020 46 1 0 -0.485718 6.482545 3.612160 47 1 0 -2.261919 6.493583 3.598133 48 1 0 -1.360939 7.421088 2.387178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727224 5.419634 0.000000 4 O 4.652287 4.243738 4.787552 0.000000 5 N 5.466603 3.876698 5.517742 2.838367 0.000000 6 N 5.977999 5.185320 6.114032 3.095697 1.352147 7 N 7.655805 5.296358 5.429107 4.448998 2.190467 8 N 2.553428 5.242802 7.427180 2.771462 4.367521 9 N 9.349802 12.646138 13.145059 8.993063 10.098497 10 C 7.255483 5.830047 6.015707 4.042058 2.082865 11 C 6.608511 3.990777 5.078102 3.763970 1.344945 12 C 4.094845 3.022549 5.800225 2.419318 1.446602 13 C 4.035058 2.885070 4.878638 1.403316 2.487913 14 C 2.848249 2.997874 5.891220 2.440475 3.845625 15 C 3.718696 3.811887 5.633294 2.949675 5.044162 16 C 1.734157 4.212767 7.180147 2.946753 4.274539 17 C 1.718465 6.312739 9.542352 4.991409 5.931349 18 C 2.540034 6.323718 8.796566 4.085667 5.333454 19 C 8.192888 11.534233 12.250000 7.963453 9.106211 20 C 3.986614 7.605365 9.491287 4.753990 6.024912 21 C 4.705211 8.676832 10.828243 6.063601 6.993392 22 C 6.079429 9.900315 11.621301 6.945275 7.892306 23 C 6.761656 10.172930 11.210309 6.748310 7.941795 24 C 6.292602 9.281456 9.924675 5.601983 7.102799 25 C 4.975587 7.967890 8.994068 4.472901 6.095876 26 C 5.262921 2.374748 3.622078 2.357029 2.981268 27 C 6.428714 3.623307 2.346589 2.643854 3.599017 28 C 7.598589 4.076004 1.343637 4.028228 4.600609 29 C 7.839993 3.615091 2.350487 4.941568 5.075980 30 C 6.918819 2.342551 3.607344 4.793814 4.656330 31 C 5.594981 1.355356 4.064570 3.683343 3.646882 32 H 8.051889 6.904996 6.651084 4.770898 3.124341 33 H 6.774434 3.368113 4.859907 4.238420 2.133846 34 H 4.139534 4.783928 5.734634 0.973454 3.216802 35 H 2.846544 2.273821 6.228489 3.356640 4.118209 36 H 2.454835 7.222918 10.621083 6.054072 6.856526 37 H 4.433102 8.678398 11.348404 6.563552 7.238698 38 H 6.778874 10.754290 12.659948 7.962194 8.730012 39 H 7.115259 9.728491 9.772136 5.791035 7.435792 40 H 4.914251 7.362834 8.002602 3.636342 5.619984 41 H 6.572550 4.511692 2.587931 2.244653 3.715151 42 H 8.874296 4.501552 2.594513 5.984736 6.037907 43 H 7.356550 2.554680 4.505875 5.763235 5.390863 44 H 4.133864 2.331838 6.137810 3.359711 2.076118 45 H 3.536092 3.864923 6.737809 2.713845 2.043653 46 H 4.210914 4.653878 5.519039 2.609274 5.163143 47 H 3.469661 4.388364 6.610973 3.934998 5.954094 48 H 4.613223 3.479304 4.914880 3.342472 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457733 6.418043 0.000000 9 N 9.114882 11.203568 7.625498 0.000000 10 C 1.319911 1.359459 5.741815 9.892515 0.000000 11 C 2.203863 1.320521 5.641914 11.270503 2.087289 12 C 2.435437 3.601307 3.344728 9.965413 3.472420 13 C 3.303308 4.372492 2.957972 9.973684 4.272760 14 C 4.627371 5.866906 2.475138 10.039002 5.723434 15 C 5.746360 6.874846 3.182908 10.375886 6.757498 16 C 4.744594 6.429257 1.302479 8.885835 6.003430 17 C 6.063118 8.060000 2.305037 7.760481 7.381444 18 C 5.260526 7.368931 1.379567 6.862786 6.565676 19 C 8.190581 10.336695 6.483222 1.159634 9.053870 20 C 5.623843 7.852341 2.463277 5.388115 6.850051 21 C 6.506178 8.760168 3.726225 4.831174 7.694567 22 C 7.214903 9.469892 4.871032 3.508442 8.295403 23 C 7.143206 9.353022 5.080213 2.595390 8.127008 24 C 6.345996 8.504666 4.247559 3.510249 7.326852 25 C 5.535513 7.715261 2.868341 4.833077 6.648030 26 C 4.006496 4.281186 4.423665 11.317546 4.601625 27 C 4.350202 4.329978 5.192399 11.495539 4.677916 28 C 5.415358 4.865876 6.543587 12.811311 5.495195 29 C 6.108841 5.333368 7.212179 13.893682 6.176457 30 C 5.870057 5.289929 6.683887 13.756044 6.118646 31 C 4.887226 4.783468 5.352540 12.532896 5.380519 32 H 2.098875 2.150930 6.372596 9.604324 1.080692 33 H 3.231962 2.147883 6.119676 12.209859 3.147005 34 H 3.242362 4.981869 1.940926 8.135435 4.357396 35 H 5.105776 6.107530 3.316850 10.932716 6.143376 36 H 6.933325 8.957764 3.347534 7.717316 8.240882 37 H 6.868972 9.080767 4.065243 5.634847 8.084249 38 H 8.032365 10.272257 5.828230 3.489525 9.083023 39 H 6.610624 8.651910 4.887950 3.492839 7.467569 40 H 5.150336 7.212365 2.524444 5.647085 6.232757 41 H 4.139036 4.397007 4.943530 10.696277 4.476667 42 H 7.045749 6.041374 8.287060 14.896855 6.985862 43 H 6.668363 5.972403 7.441549 14.663994 6.893686 44 H 3.259713 3.972870 4.039782 10.880219 4.124337 45 H 2.514035 4.193957 2.734330 9.117783 3.749465 46 H 5.639137 6.896828 3.003294 9.652987 6.632615 47 H 6.652390 7.873255 3.486009 10.573364 7.727697 48 H 6.077912 6.861594 4.185708 11.333295 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761325 2.550059 1.564036 0.000000 15 C 5.836560 3.921455 2.559725 1.535478 0.000000 16 C 5.440345 2.967214 2.521453 1.506361 2.487618 17 C 7.216863 4.772969 4.810983 3.917131 4.685162 18 C 6.660104 4.353719 4.258094 3.669365 4.360599 19 C 10.316057 8.894132 8.894565 8.911585 9.277894 20 C 7.360515 5.317590 5.263892 4.932123 5.495775 21 C 8.329519 6.337136 6.494184 6.138180 6.787862 22 C 9.198850 7.409570 7.556983 7.334840 7.902967 23 C 9.201041 7.604575 7.592223 7.529714 7.943120 24 C 8.332467 6.780517 6.574043 6.590287 6.879189 25 C 7.369310 5.594506 5.325800 5.230660 5.568217 26 C 3.217583 2.512078 1.526222 2.538033 3.004593 27 C 3.594269 3.566206 2.532648 3.629441 3.683477 28 C 4.229610 4.701097 3.806255 4.779599 4.687586 29 C 4.541537 5.062630 4.350428 5.133936 5.129483 30 C 4.243715 4.382535 3.848957 4.427864 4.662686 31 C 3.587124 3.107754 2.563075 3.125041 3.627833 32 H 3.130626 4.458665 5.201511 6.632113 7.611726 33 H 1.080526 2.857290 3.530631 4.814852 5.834474 34 H 4.346088 2.647228 1.924677 2.497892 3.087369 35 H 4.881458 2.752514 2.166794 1.092306 2.155049 36 H 8.141584 5.731107 5.870010 4.953893 5.685163 37 H 8.568770 6.484873 6.782009 6.303497 7.067948 38 H 10.027227 8.261986 8.513452 8.264622 8.883900 39 H 8.584744 7.244496 6.919453 7.065956 7.216372 40 H 6.835247 5.128249 4.622219 4.608487 4.788862 41 H 3.891018 3.804665 2.724043 3.871319 3.833896 42 H 5.365174 6.107077 5.433258 6.185855 6.097882 43 H 4.904058 5.065636 4.698151 5.102205 5.376020 44 H 2.740757 1.090564 2.189779 2.811715 4.229968 45 H 3.310524 1.090418 2.180629 2.759272 4.195807 46 H 6.011854 4.217489 2.779040 2.168628 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800212 4.242993 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717106 3.035209 2.503635 3.719977 1.400000 22 C 5.973020 4.411914 3.775580 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537980 4.938903 3.764605 2.454499 2.420651 25 C 4.155223 3.756301 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750798 10.267269 6.753485 27 C 4.883229 7.243200 6.559685 10.510806 7.371002 28 C 6.139045 8.536736 7.913699 11.847678 8.752714 29 C 6.585596 8.990662 8.553622 12.890557 9.543810 30 C 5.873352 8.211425 7.955669 12.701678 9.082107 31 C 4.526570 6.845386 6.597953 11.457355 7.748653 32 H 6.796870 7.995156 7.091406 8.860810 7.165885 33 H 5.699446 7.612955 7.191138 11.224702 8.043354 34 H 2.465327 4.208087 3.188212 7.078559 3.782461 35 H 2.119893 4.265966 4.328696 9.791872 5.699093 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822896 2.753924 2.728915 4.585234 2.160665 38 H 6.860237 5.078121 4.649193 2.674222 3.403876 39 H 6.179573 5.875424 4.633396 2.675618 3.403750 40 H 3.776939 4.022121 2.685670 4.594856 2.150317 41 H 4.905701 7.147536 6.289739 9.754624 6.914165 42 H 7.651007 10.058594 9.631643 13.909761 10.615941 43 H 6.516167 8.768628 8.653599 13.591665 9.855016 44 H 3.360076 5.098178 4.953653 9.792555 6.061740 45 H 2.574940 3.925600 3.505208 8.033404 4.421397 46 H 2.772041 4.808917 4.204784 8.592082 5.104840 47 H 2.697994 4.502224 4.416593 9.465940 5.610547 48 H 3.440249 5.717163 5.413432 10.251430 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008943 9.046846 9.005000 7.912167 6.708793 27 C 8.684995 9.588931 9.348331 8.143239 7.066445 28 C 10.068219 10.972508 10.709572 9.484581 8.431886 29 C 10.821551 11.825505 11.689686 10.520360 9.386263 30 C 10.294533 11.398772 11.425348 10.350086 9.126745 31 C 8.937440 10.065877 10.152139 9.127173 7.871689 32 H 7.919860 8.351873 8.078737 7.333160 6.846622 33 H 9.042465 9.998628 10.057705 9.169803 8.123765 34 H 5.100136 5.985508 5.825317 4.715979 3.535703 35 H 6.793248 8.061656 8.386875 7.535405 6.162835 36 H 2.942325 4.261377 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035974 8.663385 7.405597 6.430574 42 H 11.899703 12.892595 12.728953 11.540088 10.427788 43 H 11.020185 12.176584 12.286728 11.258006 10.001988 44 H 6.998830 8.151635 8.473092 7.720535 6.495918 45 H 5.339612 6.428720 6.726429 6.025642 4.851434 46 H 6.463733 7.450390 7.320606 6.160148 4.928925 47 H 6.816349 7.972979 8.115180 7.141702 5.825882 48 H 7.845055 8.947101 8.939454 7.825691 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574491 5.511315 6.296735 7.067120 7.117540 33 H 3.037143 3.513536 3.888547 3.882799 3.446250 34 H 3.197241 3.608350 4.992937 5.876645 5.635547 35 H 2.756843 4.038625 4.997275 5.053582 4.097529 36 H 7.296590 8.318244 9.606653 10.029993 9.206150 37 H 8.305463 9.122027 10.490562 11.129263 10.477973 38 H 10.017963 10.604746 11.989083 12.811830 12.339388 39 H 8.140766 8.187748 9.476505 10.605301 10.576446 40 H 5.904433 6.147476 7.491412 8.494925 8.326458 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747698 3.986245 4.920854 4.979259 4.051848 45 H 3.461144 4.469734 5.690341 6.120147 5.428710 46 H 3.332322 3.678978 4.773063 5.479254 5.251497 47 H 4.011556 4.744177 5.669410 5.993676 5.430004 48 H 2.669585 3.206085 3.958832 4.274836 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988452 4.161549 0.000000 34 H 4.435701 4.992929 4.912373 0.000000 35 H 2.821876 7.126038 4.730019 3.499228 0.000000 36 H 7.842621 8.806693 8.543760 5.247736 5.211172 37 H 9.099084 8.376353 9.216757 5.630114 6.805314 38 H 10.992051 9.096577 10.832015 7.005984 8.928829 39 H 9.429561 7.383536 9.447009 5.001405 8.073491 40 H 7.129115 6.497498 7.548169 2.760957 5.623669 41 H 3.366816 5.165711 4.088572 3.167179 4.521383 42 H 3.386801 7.828412 4.644946 6.929808 6.061197 43 H 2.135332 7.911393 3.972708 6.557250 4.570010 44 H 2.816141 5.159376 2.707787 3.629713 2.568560 45 H 4.111727 4.597302 3.801685 2.534808 3.068135 46 H 4.260618 7.379391 6.166113 2.657952 3.061181 47 H 4.436039 8.580404 6.760000 3.902098 2.514658 48 H 3.080697 7.836368 5.637036 3.751647 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795578 10.074080 7.347564 5.466925 42 H 11.094002 12.212365 13.883359 11.584447 9.516827 43 H 9.714087 11.119715 13.085309 11.536942 9.243438 44 H 5.988550 7.000893 8.948064 8.245537 6.077300 45 H 4.831426 5.443118 7.240890 6.601219 4.560220 46 H 5.819985 6.901552 8.477855 6.381175 4.040666 47 H 5.394375 7.007785 8.907630 7.552416 5.154214 48 H 6.715046 8.126552 9.938007 8.087102 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468560 5.975996 4.531977 0.000000 45 H 4.538887 7.175199 6.084283 1.772636 0.000000 46 H 3.518185 6.439745 6.086288 4.761948 4.406868 47 H 4.912613 6.913855 6.011021 4.912793 4.850452 48 H 3.563298 5.176656 4.579739 4.426496 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510461415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085929168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000003 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000001225 0.000000719 2 9 0.000000460 0.000001583 0.000000879 3 9 -0.000000745 0.000000117 -0.000000477 4 8 0.000000043 -0.000000002 -0.000000403 5 7 0.000001351 0.000000212 0.000000121 6 7 0.000001175 -0.000000948 0.000000436 7 7 0.000001233 -0.000000884 0.000000053 8 7 -0.000000343 0.000000232 0.000000079 9 7 -0.000000176 -0.000002769 -0.000001586 10 6 0.000001376 -0.000001250 -0.000000129 11 6 0.000001049 -0.000000247 0.000000570 12 6 0.000000518 0.000000115 0.000000295 13 6 -0.000000376 0.000000303 0.000000106 14 6 -0.000000131 0.000001177 0.000000527 15 6 -0.000001334 0.000001235 0.000000219 16 6 -0.000000393 0.000000552 0.000000184 17 6 0.000000076 0.000000469 0.000000329 18 6 -0.000000188 0.000000027 0.000000149 19 6 -0.000000358 -0.000002180 -0.000001669 20 6 -0.000000139 -0.000000501 -0.000000360 21 6 0.000000195 -0.000000741 -0.000000287 22 6 0.000000130 -0.000001340 -0.000000709 23 6 -0.000000137 -0.000001744 -0.000000931 24 6 -0.000000455 -0.000001522 -0.000001062 25 6 -0.000000402 -0.000001025 -0.000000833 26 6 -0.000000140 0.000000624 0.000000239 27 6 -0.000000433 0.000000197 -0.000000017 28 6 -0.000000856 0.000000699 0.000000248 29 6 -0.000000302 0.000001087 0.000000201 30 6 -0.000000112 0.000001398 0.000000956 31 6 -0.000000189 0.000001359 0.000000589 32 1 0.000001604 -0.000001661 -0.000000211 33 1 0.000001381 0.000000221 0.000000837 34 1 -0.000000362 -0.000000386 -0.000000281 35 1 -0.000000102 0.000001309 0.000000777 36 1 0.000000256 0.000000644 0.000000421 37 1 0.000000574 -0.000000449 0.000000001 38 1 0.000000453 -0.000001413 -0.000000616 39 1 -0.000000739 -0.000001839 -0.000001407 40 1 -0.000000672 -0.000000841 -0.000000795 41 1 -0.000000631 -0.000000089 -0.000000298 42 1 -0.000000548 0.000001205 0.000000497 43 1 0.000000047 0.000001797 0.000001079 44 1 0.000000973 0.000000591 0.000000902 45 1 0.000000846 0.000000062 0.000000526 46 1 -0.000001172 0.000000651 -0.000000186 47 1 -0.000001229 0.000001485 0.000000173 48 1 -0.000001216 0.000001255 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002769 RMS 0.000000853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000356 RMS 0.000000097 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -5.78D-11 DEPred=-1.21D-11 R= 4.77D+00 Trust test= 4.77D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00234 0.00276 0.00514 0.00629 Eigenvalues --- 0.00777 0.00898 0.01272 0.01498 0.01711 Eigenvalues --- 0.01731 0.01826 0.01985 0.02025 0.02067 Eigenvalues --- 0.02118 0.02153 0.02162 0.02196 0.02209 Eigenvalues --- 0.02214 0.02220 0.02243 0.02247 0.02265 Eigenvalues --- 0.02275 0.02344 0.02428 0.02513 0.02597 Eigenvalues --- 0.02745 0.02990 0.04195 0.04567 0.04850 Eigenvalues --- 0.05113 0.05254 0.05399 0.05559 0.05644 Eigenvalues --- 0.05923 0.06073 0.06600 0.07199 0.07549 Eigenvalues --- 0.08257 0.08614 0.09013 0.09472 0.11643 Eigenvalues --- 0.13141 0.14907 0.14978 0.15098 0.15508 Eigenvalues --- 0.15927 0.15971 0.15990 0.15994 0.16006 Eigenvalues --- 0.16019 0.16027 0.16060 0.17611 0.18193 Eigenvalues --- 0.19007 0.19837 0.20306 0.21391 0.21811 Eigenvalues --- 0.22045 0.22776 0.23316 0.23541 0.23749 Eigenvalues --- 0.24158 0.24601 0.24831 0.24963 0.25032 Eigenvalues --- 0.25143 0.25530 0.25785 0.26356 0.27313 Eigenvalues --- 0.28645 0.29417 0.29790 0.30892 0.31540 Eigenvalues --- 0.32835 0.33234 0.34119 0.34468 0.34580 Eigenvalues --- 0.34627 0.35109 0.35189 0.35320 0.35492 Eigenvalues --- 0.35529 0.35537 0.35565 0.35625 0.35753 Eigenvalues --- 0.35932 0.36084 0.36315 0.36940 0.37512 Eigenvalues --- 0.37790 0.39042 0.40490 0.41935 0.42864 Eigenvalues --- 0.43271 0.44302 0.44835 0.45921 0.45997 Eigenvalues --- 0.46364 0.47199 0.47392 0.47709 0.48178 Eigenvalues --- 0.48280 0.49608 0.49931 0.51115 0.52337 Eigenvalues --- 0.53039 0.53699 0.54972 0.55688 0.59832 Eigenvalues --- 0.63725 0.67991 1.29267 Eigenvalue 1 is 1.85D-07 Eigenvector: D18 D19 D17 D15 D16 1 0.36478 0.35801 0.30214 0.23239 0.22562 D33 D34 D35 D36 D37 1 -0.19594 -0.18788 -0.18503 -0.18129 -0.17323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-5.34812657D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03521 0.14414 0.25024 0.02079 0.54963 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.611634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991754 7.925983 6.672898 2 9 0 -2.016729 10.808380 2.836404 3 9 0 2.401844 9.484232 -0.008815 4 8 0 1.073550 8.395193 4.459992 5 7 0 1.118791 11.162748 5.088446 6 7 0 2.141124 10.899740 5.933411 7 7 0 2.716610 12.529652 4.474690 8 7 0 -0.509361 7.358217 6.484860 9 7 0 3.786669 4.284803 11.984538 10 6 0 3.070451 11.743927 5.526146 11 6 0 1.482701 12.129614 4.227275 12 6 0 -0.105877 10.394607 5.141457 13 6 0 -0.065422 9.168572 4.188096 14 6 0 -1.363907 8.315550 4.368363 15 6 0 -1.368313 7.099400 3.430997 16 6 0 -1.496642 7.856820 5.797023 17 6 0 -2.208040 7.236955 8.038238 18 6 0 -0.889385 7.009075 7.764270 19 6 0 2.996914 4.748019 11.272871 20 6 0 0.111149 6.432784 8.681739 21 6 0 -0.107153 6.404030 10.064316 22 6 0 0.833375 5.849597 10.917474 23 6 0 2.017878 5.320588 10.392505 24 6 0 2.251803 5.352523 9.013680 25 6 0 1.302034 5.905759 8.169081 26 6 0 0.056822 9.654380 2.746430 27 6 0 1.182318 9.332425 1.990234 28 6 0 1.304656 9.809470 0.695288 29 6 0 0.340841 10.608744 0.103112 30 6 0 -0.787640 10.936432 0.846308 31 6 0 -0.908120 10.458263 2.139702 32 1 0 4.035966 11.799307 6.008440 33 1 0 0.825718 12.505562 3.456189 34 1 0 0.919311 7.960273 5.317121 35 1 0 -2.220491 8.950653 4.131636 36 1 0 -2.756231 7.023448 8.943619 37 1 0 -1.010054 6.833094 10.484829 38 1 0 0.659231 5.832674 11.987165 39 1 0 3.171016 4.943626 8.610098 40 1 0 1.477357 5.927349 7.100005 41 1 0 1.958707 8.715591 2.422277 42 1 0 0.471866 10.964752 -0.911449 43 1 0 -1.573579 11.558380 0.434842 44 1 0 -0.944859 11.045784 4.893649 45 1 0 -0.215944 10.058812 6.173027 46 1 0 -0.485715 6.482550 3.612167 47 1 0 -2.261916 6.493586 3.598134 48 1 0 -1.360933 7.421088 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652290 4.243741 4.787547 0.000000 5 N 5.466600 3.876694 5.517764 2.838374 0.000000 6 N 5.978003 5.185320 6.114057 3.095712 1.352148 7 N 7.655803 5.296344 5.429132 4.449002 2.190468 8 N 2.553427 5.242806 7.427171 2.771465 4.367529 9 N 9.349799 12.646139 13.145049 8.993059 10.098504 10 C 7.255486 5.830040 6.015733 4.042068 2.082865 11 C 6.608505 3.990763 5.078122 3.763969 1.344945 12 C 4.094839 3.022554 5.800236 2.419318 1.446603 13 C 4.035058 2.885072 4.878637 1.403318 2.487916 14 C 2.848251 2.997879 5.891212 2.440478 3.845627 15 C 3.718699 3.811892 5.633277 2.949678 5.044167 16 C 1.734157 4.212774 7.180141 2.946758 4.274545 17 C 1.718465 6.312746 9.542345 4.991411 5.931351 18 C 2.540034 6.323724 8.796558 4.085668 5.333461 19 C 8.192885 11.534235 12.249990 7.963449 9.106218 20 C 3.986614 7.605370 9.491277 4.753988 6.024919 21 C 4.705208 8.676837 10.828235 6.063599 6.993398 22 C 6.079426 9.900319 11.621293 6.945273 7.892313 23 C 6.761655 10.172934 11.210299 6.748307 7.941803 24 C 6.292603 9.281460 9.924664 5.601981 7.102809 25 C 4.975589 7.967894 8.994056 4.472899 6.095886 26 C 5.262920 2.374748 3.622078 2.357029 2.981274 27 C 6.428709 3.623307 2.346590 2.643850 3.599033 28 C 7.598584 4.076003 1.343638 4.028224 4.600625 29 C 7.839992 3.615090 2.350487 4.941566 5.075991 30 C 6.918820 2.342550 3.607344 4.793813 4.656333 31 C 5.594983 1.355356 4.064570 3.683344 3.646884 32 H 8.051894 6.904989 6.651112 4.770911 3.124341 33 H 6.774427 3.368095 4.859924 4.238416 2.133847 34 H 4.139534 4.783932 5.734627 0.973455 3.216820 35 H 2.846543 2.273828 6.228484 3.356644 4.118209 36 H 2.454835 7.222925 10.621076 6.054074 6.856526 37 H 4.433098 8.678404 11.348398 6.563552 7.238704 38 H 6.778870 10.754294 12.659941 7.962191 8.730017 39 H 7.115261 9.728494 9.772123 5.791033 7.435802 40 H 4.914256 7.362839 8.002588 3.636342 5.619995 41 H 6.572543 4.511692 2.587931 2.244647 3.715171 42 H 8.874295 4.501551 2.594514 5.984734 6.037918 43 H 7.356553 2.554679 4.505875 5.763235 5.390864 44 H 4.133844 2.331850 6.137835 3.359712 2.076121 45 H 3.536093 3.864936 6.737813 2.713837 2.043650 46 H 4.210915 4.653882 5.519021 2.609275 5.163147 47 H 3.469668 4.388371 6.610953 3.935002 5.954098 48 H 4.613229 3.479313 4.914859 3.342475 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457752 6.418054 0.000000 9 N 9.114897 11.203587 7.625497 0.000000 10 C 1.319911 1.359458 5.741833 9.892539 0.000000 11 C 2.203863 1.320521 5.641918 11.270513 2.087288 12 C 2.435439 3.601309 3.344727 9.965409 3.472421 13 C 3.303318 4.372493 2.957971 9.973681 4.272766 14 C 4.627381 5.866905 2.475135 10.038997 5.723439 15 C 5.746373 6.874847 3.182902 10.375879 6.757507 16 C 4.744608 6.429262 1.302478 8.885833 6.003442 17 C 6.063128 8.060006 2.305037 7.760478 7.381455 18 C 5.260542 7.368942 1.379568 6.862784 6.565693 19 C 8.190597 10.336714 6.483221 1.159634 9.053894 20 C 5.623860 7.852355 2.463277 5.388112 6.850071 21 C 6.506192 8.760183 3.726225 4.831172 7.694586 22 C 7.214917 9.469909 4.871031 3.508440 8.295424 23 C 7.143224 9.353040 5.080212 2.595389 8.127032 24 C 6.346017 8.504685 4.247560 3.510247 7.326877 25 C 5.535534 7.715278 2.868342 4.833075 6.648053 26 C 4.006506 4.281185 4.423662 11.317542 4.601628 27 C 4.350223 4.329993 5.192393 11.495531 4.677933 28 C 5.415377 4.865890 6.543580 12.811303 5.495211 29 C 6.108853 5.333372 7.212176 13.893676 6.176464 30 C 5.870062 5.289922 6.683886 13.756040 6.118644 31 C 4.887231 4.783460 5.352540 12.532894 5.380517 32 H 2.098875 2.150928 6.372618 9.604357 1.080691 33 H 3.231963 2.147882 6.119677 12.209866 3.147004 34 H 3.242392 4.981887 1.940926 8.135433 4.357422 35 H 5.105783 6.107526 3.316848 10.932712 6.143378 36 H 6.933331 8.957767 3.347534 7.717312 8.240890 37 H 6.868984 9.080780 4.065242 5.634844 8.084265 38 H 8.032378 10.272273 5.828229 3.489524 9.083042 39 H 6.610645 8.651929 4.887951 3.492838 7.467595 40 H 5.150359 7.212380 2.524448 5.647082 6.232781 41 H 4.139064 4.397030 4.943521 10.696268 4.476694 42 H 7.045762 6.041381 8.287056 14.896849 6.985870 43 H 6.668365 5.972392 7.441549 14.663992 6.893679 44 H 3.259713 3.972876 4.039772 10.880208 4.124339 45 H 2.514030 4.193957 2.734327 9.117771 3.749462 46 H 5.639151 6.896830 3.003284 9.652976 6.632625 47 H 6.652404 7.873256 3.486004 10.573356 7.727706 48 H 6.077926 6.861595 4.185704 11.333287 6.940980 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761320 2.550057 1.564035 0.000000 15 C 5.836556 3.921454 2.559726 1.535479 0.000000 16 C 5.440346 2.967214 2.521454 1.506360 2.487616 17 C 7.216864 4.772966 4.810983 3.917131 4.685161 18 C 6.660109 4.353718 4.258094 3.669364 4.360594 19 C 10.316066 8.894128 8.894562 8.911580 9.277887 20 C 7.360522 5.317588 5.263890 4.932120 5.495769 21 C 8.329526 6.337133 6.494182 6.138177 6.787856 22 C 9.198859 7.409567 7.556981 7.334837 7.902960 23 C 9.201050 7.604572 7.592220 7.529711 7.943114 24 C 8.332477 6.780515 6.574042 6.590285 6.879184 25 C 7.369318 5.594504 5.325798 5.230659 5.568211 26 C 3.217579 2.512083 1.526222 2.538031 3.004590 27 C 3.594280 3.566214 2.532647 3.629434 3.683465 28 C 4.229622 4.701107 3.806254 4.779592 4.687573 29 C 4.541542 5.062640 4.350430 5.133933 5.129475 30 C 4.243709 4.382542 3.848958 4.427864 4.662682 31 C 3.587116 3.107760 2.563076 3.125042 3.627833 32 H 3.130625 4.458666 5.201519 6.632122 7.611739 33 H 1.080526 2.857293 3.530626 4.814843 5.834465 34 H 4.346099 2.647234 1.924677 2.497888 3.087360 35 H 4.881451 2.752514 2.166794 1.092306 2.155050 36 H 8.141583 5.731102 5.870009 4.953893 5.685164 37 H 8.568777 6.484870 6.782008 6.303494 7.067943 38 H 10.027236 8.261982 8.513449 8.264618 8.883893 39 H 8.584753 7.244495 6.919452 7.065955 7.216368 40 H 6.835254 5.128249 4.622219 4.608487 4.788858 41 H 3.891035 3.804673 2.724042 3.871310 3.833881 42 H 5.365181 6.107088 5.433259 6.185851 6.097872 43 H 4.904049 5.065643 4.698152 5.102205 5.376019 44 H 2.740765 1.090564 2.189780 2.811708 4.229965 45 H 3.310524 1.090417 2.180627 2.759273 4.195807 46 H 6.011850 4.217486 2.779038 2.168627 1.091928 47 H 6.795792 4.716812 3.511153 2.172378 1.092462 48 H 5.800209 4.242997 2.824067 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614317 5.703155 0.000000 20 C 3.596451 2.537601 1.474764 4.228480 0.000000 21 C 4.717104 3.035207 2.503633 3.719974 1.400001 22 C 5.973018 4.411912 3.775578 2.453708 2.420791 23 C 6.316865 5.203212 4.267409 1.435755 2.792725 24 C 5.537981 4.938903 3.764605 2.454498 2.420650 25 C 4.155224 3.756304 2.486663 3.721087 1.399564 26 C 3.866600 6.243139 5.750797 10.267265 6.753483 27 C 4.883225 7.243195 6.559680 10.510799 7.370995 28 C 6.139040 8.536731 7.913692 11.847670 8.752706 29 C 6.585594 8.990661 8.553619 12.890552 9.543806 30 C 5.873353 8.211427 7.955670 12.701674 9.082106 31 C 4.526572 6.845388 6.597954 11.457354 7.748653 32 H 6.796886 7.995170 7.091427 8.860843 7.165911 33 H 5.699444 7.612955 7.191141 11.224708 8.043358 34 H 2.465328 4.208087 3.188212 7.078557 3.782460 35 H 2.119891 4.265965 4.328694 9.791868 5.699091 36 H 3.490292 1.079728 2.208208 6.610724 2.939274 37 H 4.822894 2.753921 2.728914 4.585231 2.160666 38 H 6.860234 5.078117 4.649191 2.674221 3.403876 39 H 6.179574 5.875426 4.633397 2.675618 3.403750 40 H 3.776943 4.022126 2.685674 4.594854 2.150319 41 H 4.905694 7.147528 6.289730 9.754615 6.914155 42 H 7.651004 10.058592 9.631640 13.909755 10.615936 43 H 6.516168 8.768631 8.653601 13.591663 9.855017 44 H 3.360065 5.098161 4.953641 9.792543 6.061728 45 H 2.574943 3.925600 3.505206 8.033393 4.421392 46 H 2.772037 4.808912 4.204775 8.592071 5.104829 47 H 2.697993 4.502224 4.416589 9.465933 5.610541 48 H 3.440249 5.717164 5.413429 10.251422 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413710 2.788630 2.408001 1.386174 0.000000 26 C 8.008940 9.046843 9.004996 7.912164 6.708790 27 C 8.684989 9.588924 9.348323 8.143231 7.066437 28 C 10.068213 10.972502 10.709564 9.484573 8.431877 29 C 10.821548 11.825502 11.689681 10.520355 9.386257 30 C 10.294533 11.398771 11.425345 10.350083 9.126742 31 C 8.937441 10.065877 10.152138 9.127172 7.871689 32 H 7.919885 8.351901 8.078769 7.333194 6.846653 33 H 9.042471 9.998635 10.057712 9.169809 8.123769 34 H 5.100136 5.985507 5.825316 4.715978 3.535701 35 H 6.793245 8.061652 8.386871 7.535403 6.162834 36 H 2.942321 4.261373 5.271728 5.279896 4.280029 37 H 1.084508 2.133700 3.385937 3.872477 3.401233 38 H 2.147357 1.083905 2.156640 3.407116 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147858 40 H 3.394854 3.872187 3.391294 2.142976 1.083572 41 H 8.246929 9.035965 8.663375 7.405587 6.430562 42 H 11.899700 12.892592 12.728948 11.540082 10.427781 43 H 11.020186 12.176584 12.286727 11.258005 10.001986 44 H 6.998816 8.151622 8.473080 7.720526 6.495909 45 H 5.339607 6.428712 6.726420 6.025632 4.851426 46 H 6.463722 7.450379 7.320595 6.160139 4.928915 47 H 6.816343 7.972972 8.115173 7.141696 5.825877 48 H 7.845050 8.947095 8.939446 7.825685 6.543547 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574496 5.511334 6.296753 7.067127 7.117538 33 H 3.037136 3.513543 3.888556 3.882802 3.446241 34 H 3.197239 3.608344 4.992931 5.876641 5.635545 35 H 2.756843 4.038621 4.997271 5.053582 4.097531 36 H 7.296590 8.318239 9.606648 10.029993 9.206152 37 H 8.305462 9.122022 10.490558 11.129263 10.477974 38 H 10.017960 10.604740 11.989077 12.811828 12.339387 39 H 8.140763 8.187740 9.476495 10.605294 10.576442 40 H 5.904430 6.147467 7.491401 8.494918 8.326455 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404262 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747712 3.986264 4.920876 4.979284 4.051869 45 H 3.461146 4.469735 5.690344 6.120155 5.428719 46 H 3.332319 3.678965 4.773049 5.479246 5.251494 47 H 4.011554 4.744165 5.669395 5.993667 5.430002 48 H 2.669585 3.206072 3.958816 4.274827 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419464 0.000000 33 H 2.988439 4.161547 0.000000 34 H 4.435701 4.992959 4.912380 0.000000 35 H 2.821879 7.126042 4.730010 3.499226 0.000000 36 H 7.842623 8.806704 8.543759 5.247736 5.211172 37 H 9.099086 8.376374 9.216763 5.630114 6.805312 38 H 10.992051 9.096604 10.832022 7.005984 8.928825 39 H 9.429560 7.383572 9.447014 5.001404 8.073490 40 H 7.129115 6.497529 7.548173 2.760955 5.623670 41 H 3.366816 5.165741 4.088584 3.167170 4.521377 42 H 3.386801 7.828420 4.644951 6.929804 6.061195 43 H 2.135332 7.911387 3.972697 6.557249 4.570013 44 H 2.816159 5.159377 2.707801 3.629715 2.568554 45 H 4.111736 4.597299 3.801691 2.534806 3.068142 46 H 4.260618 7.379405 6.166105 2.657937 3.061181 47 H 4.436040 8.580418 6.759992 3.902088 2.514661 48 H 3.080700 7.836380 5.637029 3.751639 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336813 0.000000 38 H 4.727208 2.458529 0.000000 39 H 6.290402 4.956415 4.301634 0.000000 40 H 4.745905 4.297048 4.956070 2.473171 0.000000 41 H 8.223252 8.795571 10.074072 7.347554 5.466912 42 H 11.094001 12.212364 13.883356 11.584439 9.516819 43 H 9.714091 11.119718 13.085309 11.536940 9.243437 44 H 5.988531 7.000878 8.948049 8.245530 6.077295 45 H 4.831425 5.443115 7.240882 6.601208 4.560213 46 H 5.819982 6.901543 8.477844 6.381167 4.040658 47 H 5.394377 7.007780 8.907623 7.552411 5.154211 48 H 6.715048 8.126548 9.938000 8.087095 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468576 5.976022 4.531998 0.000000 45 H 4.538884 7.175208 6.084294 1.772636 0.000000 46 H 3.518167 6.439736 6.086287 4.761943 4.406861 47 H 4.912596 6.913844 6.011020 4.912790 4.850454 48 H 3.563282 5.176645 4.579740 4.426502 4.754075 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503851328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5079319116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2735 2591. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3426 1984. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000228 0.000000938 0.000000607 2 9 0.000000290 0.000001658 0.000001314 3 9 -0.000001136 0.000000302 -0.000000107 4 8 -0.000001080 0.000000004 -0.000000150 5 7 0.000001239 -0.000000334 -0.000000348 6 7 0.000000848 -0.000001000 -0.000000289 7 7 0.000000946 -0.000001110 -0.000000367 8 7 -0.000000092 -0.000000582 0.000000783 9 7 -0.000000130 -0.000002788 -0.000001464 10 6 0.000001631 -0.000001312 0.000000802 11 6 0.000000920 0.000000364 0.000000486 12 6 0.000001139 0.000000420 0.000000504 13 6 0.000000753 0.000000336 0.000000144 14 6 -0.000000969 0.000000452 0.000000089 15 6 -0.000000562 0.000001009 0.000000194 16 6 -0.000000036 0.000001349 -0.000000005 17 6 0.000000516 0.000000593 0.000000298 18 6 0.000000002 0.000000318 -0.000000067 19 6 0.000000272 -0.000002570 -0.000001382 20 6 -0.000000214 -0.000000574 -0.000000460 21 6 0.000000068 -0.000000677 -0.000000735 22 6 0.000000147 -0.000001302 -0.000000336 23 6 -0.000000304 -0.000001647 -0.000000837 24 6 -0.000000188 -0.000001622 -0.000001321 25 6 -0.000001091 -0.000000657 -0.000000707 26 6 -0.000000619 0.000000723 0.000000139 27 6 -0.000000595 0.000000672 -0.000000031 28 6 0.000000069 0.000000385 -0.000000360 29 6 -0.000000718 0.000000999 0.000000717 30 6 -0.000000298 0.000001490 0.000000515 31 6 0.000000373 0.000001034 0.000000924 32 1 0.000001669 -0.000001785 -0.000000170 33 1 0.000001231 -0.000000006 0.000000933 34 1 -0.000000233 -0.000000151 -0.000000211 35 1 0.000000020 0.000001505 0.000000497 36 1 0.000000180 0.000000585 0.000000344 37 1 0.000000616 -0.000000450 -0.000000179 38 1 0.000000597 -0.000001481 -0.000000649 39 1 -0.000000827 -0.000001847 -0.000001241 40 1 -0.000000885 -0.000000796 -0.000000725 41 1 -0.000000587 -0.000000028 -0.000000405 42 1 -0.000000373 0.000001270 0.000000374 43 1 0.000000135 0.000001738 0.000001105 44 1 0.000001042 0.000000775 0.000000623 45 1 0.000000574 -0.000000077 0.000000693 46 1 -0.000001437 0.000000693 -0.000000292 47 1 -0.000001388 0.000001613 0.000000378 48 1 -0.000001287 0.000001571 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002788 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000821 RMS 0.000000207 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.11D-10 DEPred=-1.61D-11 R=-6.86D+00 Trust test=-6.86D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00293 0.00389 0.00516 0.00665 Eigenvalues --- 0.00798 0.00922 0.01289 0.01485 0.01609 Eigenvalues --- 0.01807 0.01894 0.01919 0.01965 0.02042 Eigenvalues --- 0.02110 0.02151 0.02162 0.02182 0.02204 Eigenvalues --- 0.02208 0.02222 0.02231 0.02240 0.02245 Eigenvalues --- 0.02271 0.02355 0.02407 0.02495 0.02547 Eigenvalues --- 0.02635 0.03120 0.03632 0.04511 0.04736 Eigenvalues --- 0.04978 0.05245 0.05317 0.05475 0.05601 Eigenvalues --- 0.05742 0.05965 0.06239 0.07191 0.07517 Eigenvalues --- 0.07958 0.08029 0.08542 0.09263 0.11885 Eigenvalues --- 0.13895 0.14371 0.15054 0.15290 0.15581 Eigenvalues --- 0.15891 0.15957 0.15987 0.15999 0.16005 Eigenvalues --- 0.16005 0.16034 0.16057 0.17428 0.17723 Eigenvalues --- 0.19133 0.19600 0.20670 0.21174 0.21934 Eigenvalues --- 0.22027 0.22636 0.22986 0.23438 0.23582 Eigenvalues --- 0.24255 0.24543 0.24655 0.24870 0.25021 Eigenvalues --- 0.25226 0.25489 0.25584 0.26346 0.27262 Eigenvalues --- 0.29173 0.29823 0.29921 0.30798 0.31606 Eigenvalues --- 0.32975 0.33875 0.34270 0.34352 0.34632 Eigenvalues --- 0.34697 0.34915 0.35097 0.35176 0.35379 Eigenvalues --- 0.35510 0.35520 0.35555 0.35599 0.35644 Eigenvalues --- 0.35762 0.35994 0.36099 0.36588 0.37232 Eigenvalues --- 0.37998 0.38067 0.40488 0.41802 0.42757 Eigenvalues --- 0.43178 0.43750 0.44675 0.45937 0.46052 Eigenvalues --- 0.46538 0.47181 0.47555 0.47627 0.48127 Eigenvalues --- 0.48500 0.49022 0.50230 0.50897 0.52326 Eigenvalues --- 0.52847 0.53097 0.53899 0.55759 0.59826 Eigenvalues --- 0.63793 0.67515 1.28200 Eigenvalue 1 is 1.30D-06 Eigenvector: D73 D75 D74 D76 D19 1 0.27888 0.27818 0.25918 0.25848 0.17684 D52 D53 D66 D44 D65 1 -0.17098 -0.16869 0.16104 -0.15621 0.15507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.33199903D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02527 -0.02488 0.42306 0.56423 0.01233 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94334 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09472 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 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-3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.454895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991746 7.925977 6.672886 2 9 0 -2.016731 10.808390 2.836421 3 9 0 2.401825 9.484253 -0.008833 4 8 0 1.073558 8.395199 4.459982 5 7 0 1.118794 11.162749 5.088445 6 7 0 2.141128 10.899736 5.933408 7 7 0 2.716613 12.529649 4.474689 8 7 0 -0.509352 7.358208 6.484858 9 7 0 3.786652 4.284809 11.984568 10 6 0 3.070456 11.743922 5.526144 11 6 0 1.482704 12.129618 4.227275 12 6 0 -0.105874 10.394607 5.141455 13 6 0 -0.065417 9.168574 4.188091 14 6 0 -1.363896 8.315542 4.368357 15 6 0 -1.368285 7.099393 3.430992 16 6 0 -1.496631 7.856814 5.797018 17 6 0 -2.208036 7.236952 8.038231 18 6 0 -0.889380 7.009071 7.764267 19 6 0 2.996901 4.748016 11.272890 20 6 0 0.111148 6.432778 8.681742 21 6 0 -0.107149 6.404049 10.064321 22 6 0 0.833374 5.849615 10.917485 23 6 0 2.017868 5.320582 10.392519 24 6 0 2.251788 5.352491 9.013693 25 6 0 1.302022 5.905727 8.169089 26 6 0 0.056818 9.654387 2.746426 27 6 0 1.182311 9.332438 1.990223 28 6 0 1.304641 9.809486 0.695276 29 6 0 0.340816 10.608755 0.103109 30 6 0 -0.787660 10.936441 0.846313 31 6 0 -0.908128 10.458271 2.139708 32 1 0 4.035972 11.799299 6.008437 33 1 0 0.825718 12.505568 3.456195 34 1 0 0.919329 7.960281 5.317112 35 1 0 -2.220483 8.950637 4.131625 36 1 0 -2.756229 7.023446 8.943610 37 1 0 -1.010040 6.833136 10.484829 38 1 0 0.659237 5.832712 11.987177 39 1 0 3.170995 4.943577 8.610116 40 1 0 1.477340 5.927300 7.100012 41 1 0 1.958705 8.715606 2.422260 42 1 0 0.471834 10.964765 -0.911453 43 1 0 -1.573602 11.558388 0.434853 44 1 0 -0.944855 11.045783 4.893649 45 1 0 -0.215942 10.058805 6.173024 46 1 0 -0.485684 6.482547 3.612164 47 1 0 -2.261886 6.493575 3.598125 48 1 0 -1.360904 7.421085 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727211 5.419635 0.000000 4 O 4.652291 4.243740 4.787550 0.000000 5 N 5.466597 3.876686 5.517768 2.838371 0.000000 6 N 5.977999 5.185312 6.114064 3.095706 1.352148 7 N 7.655798 5.296338 5.429134 4.448992 2.190466 8 N 2.553429 5.242809 7.427182 2.771476 4.367535 9 N 9.349799 12.646144 13.145098 8.993085 10.098516 10 C 7.255482 5.830034 6.015742 4.042061 2.082865 11 C 6.608503 3.990759 5.078125 3.763966 1.344946 12 C 4.094835 3.022544 5.800238 2.419318 1.446604 13 C 4.035054 2.885071 4.878637 1.403317 2.487916 14 C 2.848248 2.997885 5.891208 2.440475 3.845629 15 C 3.718702 3.811910 5.633265 2.949666 5.044162 16 C 1.734157 4.212771 7.180140 2.946760 4.274544 17 C 1.718466 6.312733 9.542348 4.991419 5.931350 18 C 2.540034 6.323719 8.796570 4.085680 5.333463 19 C 8.192885 11.534238 12.250034 7.963474 9.106231 20 C 3.986615 7.605369 9.491301 4.754008 6.024928 21 C 4.705210 8.676824 10.828252 6.063610 6.993390 22 C 6.079428 9.900311 11.621319 6.945289 7.892310 23 C 6.761655 10.172937 11.210339 6.748332 7.941817 24 C 6.292603 9.281475 9.924713 5.602016 7.102840 25 C 4.975588 7.967909 8.994099 4.472934 6.095918 26 C 5.262912 2.374748 3.622078 2.357030 2.981275 27 C 6.428704 3.623307 2.346590 2.643852 3.599035 28 C 7.598577 4.076005 1.343637 4.028227 4.600629 29 C 7.839978 3.615090 2.350488 4.941567 5.075996 30 C 6.918804 2.342550 3.607345 4.793813 4.656336 31 C 5.594969 1.355356 4.064570 3.683343 3.646882 32 H 8.051891 6.904983 6.651121 4.770902 3.124342 33 H 6.774422 3.368092 4.859926 4.238413 2.133845 34 H 4.139543 4.783932 5.734629 0.973454 3.216812 35 H 2.846539 2.273833 6.228472 3.356641 4.118217 36 H 2.454835 7.222910 10.621079 6.054081 6.856524 37 H 4.433099 8.678377 11.348400 6.563552 7.238677 38 H 6.778873 10.754279 12.659961 7.962203 8.730005 39 H 7.115262 9.728519 9.772187 5.791075 7.435845 40 H 4.914253 7.362865 8.002640 3.636389 5.620043 41 H 6.572542 4.511692 2.587931 2.244650 3.715171 42 H 8.874279 4.501551 2.594515 5.984735 6.037925 43 H 7.356534 2.554679 4.505876 5.763235 5.390866 44 H 4.133841 2.331836 6.137831 3.359711 2.076120 45 H 3.536087 3.864924 6.737816 2.713837 2.043654 46 H 4.210921 4.653902 5.519019 2.609265 5.163143 47 H 3.469673 4.388386 6.610938 3.934991 5.954094 48 H 4.613229 3.479335 4.914839 3.342458 5.238875 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457753 6.418056 0.000000 9 N 9.114908 11.203600 7.625499 0.000000 10 C 1.319911 1.359459 5.741833 9.892550 0.000000 11 C 2.203865 1.320520 5.641925 11.270527 2.087290 12 C 2.435438 3.601308 3.344734 9.965419 3.472421 13 C 3.303315 4.372488 2.957980 9.973698 4.272763 14 C 4.627378 5.866903 2.475138 10.039005 5.723437 15 C 5.746361 6.874837 3.182900 10.375882 6.757495 16 C 4.744604 6.429259 1.302479 8.885836 6.003438 17 C 6.063125 8.060003 2.305037 7.760477 7.381452 18 C 5.260542 7.368942 1.379567 6.862785 6.565692 19 C 8.190609 10.336727 6.483222 1.159634 9.053906 20 C 5.623866 7.852362 2.463279 5.388113 6.850077 21 C 6.506181 8.760171 3.726224 4.831170 7.694574 22 C 7.214913 9.469903 4.871032 3.508437 8.295417 23 C 7.143236 9.353054 5.080214 2.595389 8.127044 24 C 6.346048 8.504717 4.247564 3.510249 7.326909 25 C 5.535566 7.715310 2.868346 4.833078 6.648085 26 C 4.006507 4.281184 4.423671 11.317566 4.601631 27 C 4.350226 4.329990 5.192404 11.495568 4.677936 28 C 5.415383 4.865893 6.543591 12.811344 5.495219 29 C 6.108861 5.333381 7.212182 13.893709 6.176476 30 C 5.870066 5.289929 6.683891 13.756062 6.118652 31 C 4.887229 4.783460 5.352545 12.532911 5.380518 32 H 2.098876 2.150931 6.372616 9.604367 1.080692 33 H 3.231963 2.147881 6.119683 12.209879 3.147005 34 H 3.242377 4.981870 1.940941 8.135453 4.357405 35 H 5.105787 6.107531 3.316852 10.932719 6.143383 36 H 6.933328 8.957764 3.347534 7.717308 8.240887 37 H 6.868954 9.080749 4.065238 5.634842 8.084233 38 H 8.032363 10.272256 5.828229 3.489518 9.083024 39 H 6.610690 8.651977 4.887957 3.492841 7.467643 40 H 5.150407 7.212429 2.524452 5.647086 6.232830 41 H 4.139065 4.397023 4.943535 10.696311 4.476693 42 H 7.045772 6.041393 8.287062 14.896885 6.985885 43 H 6.668369 5.972400 7.441552 14.664009 6.893688 44 H 3.259711 3.972875 4.039780 10.880214 4.124338 45 H 2.514032 4.193959 2.734329 9.117776 3.749464 46 H 5.639137 6.896818 3.003283 9.652981 6.632610 47 H 6.652393 7.873247 3.486000 10.573357 7.727696 48 H 6.077911 6.861580 4.185701 11.333291 6.940965 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341555 1.553608 0.000000 14 C 4.761323 2.550060 1.564036 0.000000 15 C 5.836554 3.921454 2.559722 1.535478 0.000000 16 C 5.440347 2.967214 2.521455 1.506360 2.487617 17 C 7.216863 4.772963 4.810984 3.917130 4.685164 18 C 6.660112 4.353720 4.258099 3.669365 4.360594 19 C 10.316081 8.894138 8.894578 8.911586 9.277887 20 C 7.360531 5.317595 5.263902 4.932124 5.495769 21 C 8.329518 6.337126 6.494184 6.138178 6.787859 22 C 9.198857 7.409565 7.556988 7.334840 7.902964 23 C 9.201065 7.604583 7.592236 7.529717 7.943114 24 C 8.332510 6.780540 6.574068 6.590295 6.879182 25 C 7.369352 5.594531 5.325824 5.230668 5.568208 26 C 3.217582 2.512083 1.526222 2.538030 3.004587 27 C 3.594281 3.566215 2.532647 3.629431 3.683456 28 C 4.229626 4.701109 3.806255 4.779589 4.687566 29 C 4.541550 5.062640 4.350428 5.133928 5.129469 30 C 4.243716 4.382541 3.848956 4.427861 4.662684 31 C 3.587118 3.107756 2.563075 3.125042 3.627840 32 H 3.130627 4.458666 5.201515 6.632118 7.611723 33 H 1.080525 2.857293 3.530626 4.814848 5.834468 34 H 4.346090 2.647232 1.924678 2.497892 3.087354 35 H 4.881461 2.752522 2.166794 1.092305 2.155048 36 H 8.141582 5.731098 5.870010 4.953892 5.685166 37 H 8.568750 6.484847 6.781999 6.303489 7.067946 38 H 10.027222 8.261972 8.513451 8.264619 8.883898 39 H 8.584801 7.244529 6.919485 7.065968 7.216366 40 H 6.835304 5.128288 4.622255 4.608499 4.788851 41 H 3.891032 3.804675 2.724042 3.871307 3.833869 42 H 5.365191 6.107088 5.433257 6.185845 6.097866 43 H 4.904057 5.065640 4.698151 5.102203 5.376024 44 H 2.740764 1.090564 2.189781 2.811715 4.229971 45 H 3.310528 1.090418 2.180626 2.759273 4.195802 46 H 6.011848 4.217487 2.779039 2.168630 1.091928 47 H 6.795790 4.716811 3.511148 2.172375 1.092462 48 H 5.800203 4.242993 2.824057 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614317 5.703156 0.000000 20 C 3.596452 2.537600 1.474764 4.228480 0.000000 21 C 4.717104 3.035209 2.503635 3.719974 1.400001 22 C 5.973019 4.411914 3.775580 2.453708 2.420793 23 C 6.316867 5.203211 4.267410 1.435755 2.792726 24 C 5.537985 4.938901 3.764606 2.454497 2.420651 25 C 4.155228 3.756300 2.486663 3.721088 1.399563 26 C 3.866599 6.243137 5.750802 10.267286 6.753495 27 C 4.883225 7.243198 6.559690 10.510832 7.371015 28 C 6.139040 8.536733 7.913702 11.847706 8.752726 29 C 6.585590 8.990655 8.553623 12.890581 9.543819 30 C 5.873348 8.211417 7.955669 12.701693 9.082113 31 C 4.526569 6.845380 6.597954 11.457368 7.748660 32 H 6.796880 7.995167 7.091426 8.860854 7.165916 33 H 5.699445 7.612951 7.191142 11.224721 8.043366 34 H 2.465336 4.208100 3.188229 7.078577 3.782481 35 H 2.119893 4.265964 4.328696 9.791874 5.699095 36 H 3.490291 1.079728 2.208208 6.610721 2.939271 37 H 4.822890 2.753925 2.728914 4.585231 2.160664 38 H 6.860236 5.078121 4.649194 2.674218 3.403877 39 H 6.179580 5.875423 4.633398 2.675616 3.403751 40 H 3.776946 4.022119 2.685671 4.594855 2.150317 41 H 4.905697 7.147536 6.289745 9.754654 6.914180 42 H 7.650999 10.058585 9.631643 13.909787 10.615950 43 H 6.516163 8.768618 8.653597 13.591678 9.855021 44 H 3.360068 5.098158 4.953643 9.792550 6.061734 45 H 2.574939 3.925594 3.505204 8.033398 4.421395 46 H 2.772040 4.808918 4.204777 8.592073 5.104832 47 H 2.697993 4.502228 4.416588 9.465931 5.610540 48 H 3.440247 5.717164 5.413428 10.251423 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788221 2.425583 1.398891 0.000000 25 C 2.413709 2.788631 2.408001 1.386175 0.000000 26 C 8.008944 9.046853 9.005016 7.912196 6.708819 27 C 8.685001 9.588943 9.348354 8.143273 7.066475 28 C 10.068225 10.972521 10.709597 9.484616 8.431916 29 C 10.821552 11.825513 11.689707 10.520391 9.386289 30 C 10.294530 11.398774 11.425362 10.350113 9.126768 31 C 8.937437 10.065879 10.152152 9.127197 7.871712 32 H 7.919872 8.351894 8.078781 7.333226 6.846684 33 H 9.042461 9.998631 10.057725 9.169840 8.123800 34 H 5.100148 5.985523 5.825337 4.716007 3.535734 35 H 6.793246 8.061655 8.386878 7.535414 6.162843 36 H 2.942325 4.261375 5.271725 5.279890 4.280021 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246948 9.035990 8.663412 7.405635 6.430606 42 H 11.899705 12.892605 12.728975 11.540121 10.427815 43 H 11.020179 12.176584 12.286740 11.258030 10.002009 44 H 6.998807 8.151618 8.473089 7.720548 6.495933 45 H 5.339595 6.428706 6.726426 6.025652 4.851448 46 H 6.463728 7.450385 7.320597 6.160137 4.928912 47 H 6.816349 7.972977 8.115171 7.141688 5.825867 48 H 7.845051 8.947097 8.939447 7.825685 6.543546 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381294 1.390392 0.000000 31 C 1.394797 2.379030 2.720966 2.393793 1.384207 32 H 5.574498 5.511336 6.296761 7.067140 7.117547 33 H 3.037139 3.513544 3.888560 3.882811 3.446249 34 H 3.197241 3.608347 4.992933 5.876642 5.635546 35 H 2.756836 4.038612 4.997260 5.053568 4.097520 36 H 7.296587 8.318241 9.606648 10.029985 9.206140 37 H 8.305452 9.122021 10.490555 11.129251 10.477956 38 H 10.017964 10.604753 11.989091 12.811833 12.339384 39 H 8.140804 8.187793 9.476551 10.605344 10.576483 40 H 5.904470 6.147516 7.491450 8.494961 8.326492 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747708 3.986260 4.920873 4.979279 4.051863 45 H 3.461145 4.469737 5.690347 6.120155 5.428715 46 H 3.332324 3.678965 4.773051 5.479249 5.251504 47 H 4.011548 4.744153 5.669383 5.993655 5.429997 48 H 2.669576 3.206054 3.958801 4.274817 3.880798 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988442 4.161548 0.000000 34 H 4.435702 4.992940 4.912373 0.000000 35 H 2.821873 7.126046 4.730019 3.499230 0.000000 36 H 7.842613 8.806703 8.543754 5.247750 5.211170 37 H 9.099068 8.376342 9.216734 5.630118 6.805306 38 H 10.992046 9.096584 10.832007 7.005995 8.928827 39 H 9.429596 7.383620 9.447059 5.001438 8.073503 40 H 7.129149 6.497577 7.548220 2.761000 5.623681 41 H 3.366817 5.165739 4.088581 3.167173 4.521370 42 H 3.386801 7.828436 4.644961 6.929805 6.061181 43 H 2.135332 7.911396 3.972706 6.557250 4.570004 44 H 2.816151 5.159378 2.707798 3.629715 2.568569 45 H 4.111731 4.597301 3.801692 2.534804 3.068148 46 H 4.260630 7.379387 6.166108 2.657933 3.061182 47 H 4.436041 8.580404 6.759993 3.902086 2.514656 48 H 3.080706 7.836361 5.637028 3.751629 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727215 2.458533 0.000000 39 H 6.290394 4.956414 4.301632 0.000000 40 H 4.745893 4.297044 4.956070 2.473175 0.000000 41 H 8.223261 8.795576 10.074092 7.347612 5.466966 42 H 11.093992 12.212353 13.883363 11.584492 9.516862 43 H 9.714074 11.119695 13.085302 11.536977 9.243470 44 H 5.988528 7.000854 8.948037 8.245561 6.077330 45 H 4.831420 5.443088 7.240869 6.601236 4.560246 46 H 5.819988 6.901549 8.477852 6.381164 4.040649 47 H 5.394382 7.007790 8.907632 7.552400 5.154192 48 H 6.715049 8.126548 9.938004 8.087097 5.700688 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468573 5.976017 4.531991 0.000000 45 H 4.538887 7.175208 6.084290 1.772637 0.000000 46 H 3.518162 6.439739 6.086299 4.761950 4.406857 47 H 4.912583 6.913831 6.011019 4.912795 4.850450 48 H 3.563260 5.176635 4.579747 4.426505 4.754067 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729772 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5495714988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5071183066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000002 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000186 0.000001125 0.000000972 2 9 0.000000219 0.000001391 0.000001142 3 9 -0.000000698 0.000000224 -0.000000471 4 8 -0.000000046 0.000000212 -0.000000685 5 7 0.000000483 -0.000001119 0.000000554 6 7 0.000001047 -0.000000359 -0.000000331 7 7 0.000002606 -0.000000276 0.000000833 8 7 -0.000000749 0.000000650 -0.000000498 9 7 -0.000000757 -0.000002658 -0.000002393 10 6 0.000001107 -0.000001307 -0.000000585 11 6 0.000000795 -0.000001107 0.000001166 12 6 0.000001500 -0.000000190 0.000000224 13 6 -0.000000239 0.000000670 0.000000722 14 6 0.000000570 0.000000633 0.000000408 15 6 -0.000001091 0.000000765 0.000000112 16 6 0.000000276 0.000000462 0.000000578 17 6 0.000000013 0.000000619 0.000000202 18 6 0.000000045 -0.000000062 0.000000132 19 6 0.000000952 -0.000002661 -0.000000107 20 6 -0.000000193 -0.000000542 -0.000000109 21 6 0.000000359 -0.000000977 -0.000000663 22 6 0.000000007 -0.000001002 -0.000001087 23 6 -0.000000320 -0.000001730 -0.000001070 24 6 -0.000001000 -0.000001168 -0.000001740 25 6 -0.000000071 -0.000000819 -0.000000460 26 6 0.000000222 0.000000891 0.000000500 27 6 -0.000000036 0.000000335 -0.000000294 28 6 -0.000001638 0.000000594 0.000000290 29 6 -0.000000066 0.000001171 0.000000537 30 6 0.000000296 0.000001319 0.000000215 31 6 -0.000000093 0.000001119 0.000000876 32 1 0.000001392 -0.000001660 -0.000000316 33 1 0.000000979 0.000000311 0.000000226 34 1 -0.000000602 -0.000000430 0.000000263 35 1 -0.000000358 0.000001679 0.000000687 36 1 0.000000112 0.000000570 0.000000559 37 1 0.000000206 -0.000000442 0.000000121 38 1 0.000000267 -0.000001504 -0.000000511 39 1 -0.000000683 -0.000001880 -0.000001510 40 1 -0.000000648 -0.000000833 -0.000000924 41 1 -0.000000844 0.000000006 -0.000000423 42 1 -0.000000505 0.000001204 0.000000516 43 1 -0.000000005 0.000001879 0.000001058 44 1 0.000000565 0.000000855 0.000000685 45 1 0.000000849 0.000000409 0.000000530 46 1 -0.000001652 0.000001122 -0.000000185 47 1 -0.000001549 0.000001218 0.000000237 48 1 -0.000001211 0.000001293 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000929 RMS 0.000000237 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -8.64D-11 DEPred=-4.45D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00276 0.00446 0.00500 0.00703 Eigenvalues --- 0.00818 0.00947 0.01269 0.01461 0.01704 Eigenvalues --- 0.01822 0.01910 0.01951 0.01990 0.02082 Eigenvalues --- 0.02121 0.02159 0.02168 0.02173 0.02193 Eigenvalues --- 0.02211 0.02219 0.02225 0.02244 0.02267 Eigenvalues --- 0.02280 0.02357 0.02447 0.02484 0.02554 Eigenvalues --- 0.02617 0.02751 0.03539 0.04544 0.04891 Eigenvalues --- 0.05139 0.05277 0.05481 0.05520 0.05672 Eigenvalues --- 0.05757 0.05938 0.06565 0.07114 0.07475 Eigenvalues --- 0.07954 0.08075 0.08970 0.09501 0.12521 Eigenvalues --- 0.14229 0.14898 0.15023 0.15285 0.15388 Eigenvalues --- 0.15864 0.15986 0.15993 0.16002 0.16007 Eigenvalues --- 0.16024 0.16036 0.16064 0.17591 0.18223 Eigenvalues --- 0.18445 0.19335 0.20150 0.21830 0.21900 Eigenvalues --- 0.22127 0.22761 0.23158 0.23595 0.23783 Eigenvalues --- 0.24003 0.24478 0.24699 0.25008 0.25068 Eigenvalues --- 0.25222 0.25408 0.25778 0.26139 0.27273 Eigenvalues --- 0.29175 0.29393 0.30102 0.30750 0.32027 Eigenvalues --- 0.32909 0.33759 0.34144 0.34553 0.34604 Eigenvalues --- 0.34643 0.34890 0.34966 0.35205 0.35416 Eigenvalues --- 0.35507 0.35544 0.35554 0.35590 0.35641 Eigenvalues --- 0.35947 0.36050 0.36302 0.36589 0.37265 Eigenvalues --- 0.37634 0.38400 0.40392 0.41948 0.42823 Eigenvalues --- 0.43112 0.43874 0.45002 0.45398 0.45931 Eigenvalues --- 0.46490 0.47112 0.47417 0.47892 0.48105 Eigenvalues --- 0.48279 0.49234 0.50214 0.50622 0.52658 Eigenvalues --- 0.52681 0.53362 0.53927 0.55782 0.59677 Eigenvalues --- 0.64893 0.66520 1.28692 Eigenvalue 1 is 1.01D-05 Eigenvector: D64 D68 D35 D63 D34 1 -0.25222 -0.23679 0.19915 -0.19434 0.19097 D66 D13 D67 A84 D73 1 -0.19081 -0.18181 -0.17892 -0.16826 0.16716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.91595663D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05686 0.03159 -0.15698 0.59869 0.46985 Iteration 1 RMS(Cart)= 0.00012733 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49541 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95560 0.00000 0.00000 -0.00002 -0.00002 2.95558 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84660 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00001 0.00000 2.61950 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 0.00001 0.00000 1.86318 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00001 0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 -0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 -0.00001 -0.00001 1.90274 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 -0.00001 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000602 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-7.012510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991821 7.925890 6.672836 2 9 0 -2.016755 10.808383 2.836388 3 9 0 2.401832 9.484198 -0.008799 4 8 0 1.073480 8.395155 4.460009 5 7 0 1.118810 11.162666 5.088560 6 7 0 2.141088 10.899565 5.933566 7 7 0 2.716756 12.529443 4.474871 8 7 0 -0.509407 7.358208 6.484804 9 7 0 3.786859 4.285127 11.984485 10 6 0 3.070492 11.743686 5.526340 11 6 0 1.482827 12.129511 4.227410 12 6 0 -0.105901 10.394587 5.141487 13 6 0 -0.065464 9.168574 4.188098 14 6 0 -1.363964 8.315587 4.368336 15 6 0 -1.368388 7.099466 3.430933 16 6 0 -1.496700 7.856799 5.796975 17 6 0 -2.208086 7.236852 8.038164 18 6 0 -0.889420 7.009026 7.764204 19 6 0 2.997037 4.748284 11.272854 20 6 0 0.111138 6.432783 8.681678 21 6 0 -0.107147 6.404059 10.064258 22 6 0 0.833418 5.849705 10.917429 23 6 0 2.017947 5.320747 10.392471 24 6 0 2.251852 5.352644 9.013643 25 6 0 1.302041 5.905796 8.169030 26 6 0 0.056802 9.654387 2.746436 27 6 0 1.182302 9.332419 1.990250 28 6 0 1.304648 9.809456 0.695301 29 6 0 0.340835 10.608724 0.103113 30 6 0 -0.787646 10.936428 0.846305 31 6 0 -0.908134 10.458275 2.139703 32 1 0 4.035994 11.798989 6.008670 33 1 0 0.825906 12.505526 3.456308 34 1 0 0.919231 7.960255 5.317143 35 1 0 -2.220529 8.950727 4.131626 36 1 0 -2.756272 7.023308 8.943537 37 1 0 -1.010060 6.833101 10.484762 38 1 0 0.659298 5.832814 11.987125 39 1 0 3.171089 4.943788 8.610074 40 1 0 1.477354 5.927364 7.099952 41 1 0 1.958689 8.715592 2.422306 42 1 0 0.471863 10.964720 -0.911452 43 1 0 -1.573586 11.558367 0.434828 44 1 0 -0.944823 11.045823 4.893640 45 1 0 -0.216048 10.058766 6.173044 46 1 0 -0.485791 6.482601 3.612074 47 1 0 -2.261994 6.493653 3.598061 48 1 0 -1.361015 7.421181 2.387124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896718 0.000000 3 F 8.727202 5.419637 0.000000 4 O 4.652256 4.243744 4.787565 0.000000 5 N 5.466620 3.876797 5.517832 2.838354 0.000000 6 N 5.977961 5.185411 6.114160 3.095679 1.352151 7 N 7.655821 5.296489 5.429180 4.448923 2.190462 8 N 2.553429 5.242781 7.427115 2.771387 4.367435 9 N 9.349827 12.646046 13.144866 8.992913 10.098159 10 C 7.255457 5.830155 6.015826 4.042002 2.082858 11 C 6.608556 3.990914 5.078162 3.763919 1.344945 12 C 4.094878 3.022593 5.800258 2.419315 1.446604 13 C 4.035065 2.885070 4.878638 1.403320 2.487918 14 C 2.848245 2.997838 5.891195 2.440465 3.845614 15 C 3.718662 3.811814 5.633228 2.949665 5.044152 16 C 1.734155 4.212764 7.180111 2.946715 4.274517 17 C 1.718469 6.312758 9.542302 4.991346 5.931308 18 C 2.540042 6.323715 8.796499 4.085589 5.333365 19 C 8.192910 11.534162 12.249852 7.963329 9.105907 20 C 3.986624 7.605342 9.491196 4.753893 6.024757 21 C 4.705216 8.676795 10.828144 6.063493 6.993203 22 C 6.079438 9.900263 11.621184 6.945158 7.892067 23 C 6.761674 10.172873 11.210179 6.748193 7.941533 24 C 6.292620 9.281410 9.924550 5.601876 7.102564 25 C 4.975603 7.967862 8.993964 4.472805 6.095699 26 C 5.262928 2.374750 3.622078 2.357038 2.981327 27 C 6.428704 3.623311 2.346590 2.643864 3.599078 28 C 7.598577 4.076006 1.343638 4.028239 4.600700 29 C 7.839991 3.615092 2.350487 4.941579 5.076099 30 C 6.918828 2.342548 3.607346 4.793820 4.656445 31 C 5.595000 1.355355 4.064574 3.683352 3.646975 32 H 8.051845 6.905103 6.651217 4.770842 3.124336 33 H 6.774523 3.368281 4.859932 4.238380 2.133849 34 H 4.139494 4.783931 5.734646 0.973452 3.216757 35 H 2.846564 2.273775 6.228478 3.356634 4.118201 36 H 2.454837 7.222946 10.621033 6.054006 6.856486 37 H 4.433097 8.678360 11.348311 6.563445 7.238523 38 H 6.778887 10.754233 12.659827 7.962073 8.729758 39 H 7.115285 9.728445 9.772003 5.790935 7.435547 40 H 4.914270 7.362820 8.002504 3.636263 5.619843 41 H 6.572532 4.511695 2.587934 2.244662 3.715170 42 H 8.874289 4.501551 2.594515 5.984747 6.038035 43 H 7.356563 2.554675 4.505877 5.763241 5.390992 44 H 4.133972 2.331887 6.137808 3.359706 2.076109 45 H 3.536081 3.864938 6.737849 2.713849 2.043660 46 H 4.210882 4.653809 5.518938 2.609249 5.163116 47 H 3.469609 4.388301 6.610905 3.934977 5.954083 48 H 4.613197 3.479221 4.914825 3.342490 5.238893 6 7 8 9 10 6 N 0.000000 7 N 2.261788 0.000000 8 N 4.457600 6.417914 0.000000 9 N 9.114437 11.203042 7.625497 0.000000 10 C 1.319911 1.359459 5.741668 9.891962 0.000000 11 C 2.203870 1.320516 5.641822 11.270099 2.087285 12 C 2.435437 3.601302 3.344685 9.965224 3.472413 13 C 3.303310 4.372462 2.957934 9.973570 4.272740 14 C 4.627340 5.866873 2.475133 10.038990 5.723393 15 C 5.746333 6.874798 3.182912 10.375950 6.757452 16 C 4.744532 6.429212 1.302479 8.885838 6.003363 17 C 6.063012 8.059941 2.305030 7.760508 7.381341 18 C 5.260371 7.368800 1.379566 6.862797 6.565511 19 C 8.190171 10.336226 6.483230 1.159633 9.053368 20 C 5.623607 7.852116 2.463279 5.388124 6.849790 21 C 6.505901 8.759909 3.726218 4.831193 7.694265 22 C 7.214567 9.469552 4.871029 3.508464 8.295020 23 C 7.142843 9.352626 5.080218 2.595393 8.126575 24 C 6.345665 8.504294 4.247570 3.510234 7.326450 25 C 5.535253 7.714980 2.868354 4.833072 6.647720 26 C 4.006559 4.281214 4.423622 11.317412 4.601670 27 C 4.350283 4.329994 5.192342 11.495373 4.677970 28 C 5.415477 4.865956 6.543528 12.811137 5.495306 29 C 6.108984 5.333519 7.212126 13.893522 6.176613 30 C 5.870185 5.290087 6.683843 13.755906 6.118792 31 C 4.887319 4.783573 5.352505 12.532775 5.380618 32 H 2.098874 2.150928 6.372434 9.603674 1.080692 33 H 3.231969 2.147872 6.119619 12.209505 3.146998 34 H 3.242292 4.981766 1.940850 8.135312 4.357297 35 H 5.105748 6.107520 3.316852 10.932700 6.143350 36 H 6.933212 8.957708 3.347526 7.717354 8.240775 37 H 6.868715 9.080542 4.065225 5.634871 8.083978 38 H 8.032013 10.271899 5.828227 3.489553 9.082621 39 H 6.610285 8.651501 4.887969 3.492801 7.467137 40 H 5.150124 7.212115 2.524467 5.647071 6.232491 41 H 4.139077 4.396948 4.943469 10.696097 4.476661 42 H 7.045909 6.041554 8.287004 14.896689 6.986045 43 H 6.668504 5.972601 7.441507 14.663866 6.893859 44 H 3.259707 3.972865 4.039790 10.880069 4.124327 45 H 2.514037 4.193968 2.734277 9.117621 3.749470 46 H 5.639095 6.896740 3.003302 9.653066 6.632540 47 H 6.652351 7.873214 3.486016 10.573472 7.727645 48 H 6.077922 6.861577 4.185712 11.333348 6.940964 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341541 1.553607 0.000000 14 C 4.761312 2.550044 1.564025 0.000000 15 C 5.836536 3.921440 2.559711 1.535479 0.000000 16 C 5.440329 2.967213 2.521443 1.506358 2.487604 17 C 7.216841 4.772967 4.810966 3.917123 4.685141 18 C 6.660017 4.353684 4.258061 3.669362 4.360600 19 C 10.315699 8.893966 8.894473 8.911586 9.277970 20 C 7.360350 5.317514 5.263839 4.932120 5.495798 21 C 8.329322 6.337033 6.494116 6.138164 6.787880 22 C 9.198590 7.409439 7.556903 7.334827 7.903005 23 C 9.200739 7.604434 7.592142 7.529714 7.943181 24 C 8.332187 6.780397 6.573976 6.590298 6.879257 25 C 7.369103 5.594422 5.325750 5.230674 5.568268 26 C 3.217619 2.512099 1.526221 2.538015 3.004550 27 C 3.594291 3.566226 2.532647 3.629423 3.683431 28 C 4.229681 4.701127 3.806253 4.779573 4.687520 29 C 4.541670 5.062672 4.350427 5.133901 5.129398 30 C 4.243862 4.382574 3.848952 4.427826 4.662599 31 C 3.587233 3.107788 2.563073 3.125012 3.627769 32 H 3.130622 4.458660 5.201492 6.632069 7.611675 33 H 1.080523 2.857299 3.530624 4.814864 5.834471 34 H 4.346016 2.647211 1.924682 2.497894 3.087385 35 H 4.881464 2.752491 2.166784 1.092308 2.155060 36 H 8.141567 5.731106 5.869993 4.953885 5.685141 37 H 8.568599 6.484772 6.781938 6.303466 7.067946 38 H 10.026952 8.261843 8.513366 8.264605 8.883937 39 H 8.584438 7.244375 6.919390 7.065980 7.216460 40 H 6.835068 5.128193 4.622188 4.608517 4.788922 41 H 3.890976 3.804670 2.724043 3.871313 3.833879 42 H 5.365323 6.107122 5.433256 6.185816 6.097787 43 H 4.904237 5.065681 4.698146 5.102161 5.375923 44 H 2.740753 1.090562 2.189777 2.811727 4.229971 45 H 3.310536 1.090421 2.180625 2.759231 4.195774 46 H 6.011796 4.217471 2.779017 2.168631 1.091931 47 H 6.795782 4.716798 3.511138 2.172378 1.092462 48 H 5.800213 4.242991 2.824065 2.173746 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431735 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735748 6.614341 5.703169 0.000000 20 C 3.596454 2.537605 1.474765 4.228492 0.000000 21 C 4.717098 3.035218 2.503634 3.719981 1.400000 22 C 5.973017 4.411926 3.775583 2.453712 2.420795 23 C 6.316873 5.203227 4.267418 1.435760 2.792732 24 C 5.537994 4.938911 3.764610 2.454504 2.420651 25 C 4.155238 3.756305 2.486665 3.721099 1.399561 26 C 3.866584 6.243122 5.750762 10.267163 6.753427 27 C 4.883202 7.243162 6.559629 10.510676 7.370922 28 C 6.139014 8.536698 7.913642 11.847543 8.752634 29 C 6.585567 8.990637 8.553577 12.890434 9.543743 30 C 5.873330 8.211415 7.955637 12.701570 9.082054 31 C 4.526558 6.845385 6.597930 11.457261 7.748609 32 H 6.796792 7.995029 7.091217 8.860221 7.165587 33 H 5.699463 7.612979 7.191094 11.224394 8.043233 34 H 2.465292 4.208014 3.188129 7.078456 3.782364 35 H 2.119904 4.265977 4.328704 9.791868 5.699096 36 H 3.490284 1.079727 2.208204 6.610751 2.939274 37 H 4.822875 2.753929 2.728908 4.585236 2.160661 38 H 6.860233 5.078140 4.649200 2.674213 3.403883 39 H 6.179596 5.875436 4.633404 2.675615 3.403752 40 H 3.776965 4.022122 2.685673 4.594865 2.150313 41 H 4.905673 7.147486 6.289672 9.754482 6.914073 42 H 7.650974 10.058566 9.631594 13.909634 10.615871 43 H 6.516144 8.768626 8.653574 13.591565 9.854971 44 H 3.360128 5.098248 4.953679 9.792428 6.061719 45 H 2.574909 3.925569 3.505158 8.033256 4.421318 46 H 2.772030 4.808894 4.204786 8.592177 5.104869 47 H 2.697974 4.502196 4.416596 9.466054 5.610582 48 H 3.440241 5.717146 5.413434 10.251498 6.539539 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407761 1.399459 0.000000 24 C 2.788214 2.425577 1.398891 0.000000 25 C 2.413703 2.788629 2.408006 1.386178 0.000000 26 C 8.008872 9.046760 9.004908 7.912086 6.708731 27 C 8.684905 9.588824 9.348216 8.143132 7.066357 28 C 10.068130 10.972401 10.709454 9.484470 8.431796 29 C 10.821474 11.825411 11.689580 10.520262 9.386185 30 C 10.294469 11.398690 11.425257 10.350004 9.126683 31 C 8.937384 10.065804 10.152060 9.127104 7.871641 32 H 7.919513 8.351431 8.078233 7.332694 6.846268 33 H 9.042317 9.998417 10.057453 9.169570 8.123601 34 H 5.100029 5.985398 5.825215 4.715890 3.535619 35 H 6.793233 8.061641 8.386871 7.535415 6.162851 36 H 2.942337 4.261393 5.271745 5.279899 4.280023 37 H 1.084506 2.133701 3.385936 3.872469 3.401224 38 H 2.147365 1.083906 2.156632 3.407108 3.872505 39 H 3.872192 3.407239 2.156101 1.083987 2.147864 40 H 3.394847 3.872184 3.391298 2.142980 1.083571 41 H 8.246836 9.035854 8.663257 7.405477 6.430473 42 H 11.899625 12.892499 12.728844 11.539985 10.427706 43 H 11.020129 12.176511 12.286646 11.257932 10.001933 44 H 6.998784 8.151554 8.472995 7.720456 6.495880 45 H 5.339503 6.428589 6.726300 6.025538 4.851362 46 H 6.463761 7.450442 7.320682 6.160230 4.928985 47 H 6.816384 7.973042 8.115270 7.141794 5.825949 48 H 7.845069 8.947132 8.939507 7.825752 6.543599 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824640 2.428643 1.385082 0.000000 30 C 2.442789 2.786063 2.381294 1.390394 0.000000 31 C 1.394799 2.379035 2.720967 2.393795 1.384205 32 H 5.574537 5.511373 6.296855 7.067286 7.117691 33 H 3.037176 3.513538 3.888592 3.882920 3.446409 34 H 3.197249 3.608360 4.992946 5.876652 5.635550 35 H 2.756833 4.038619 4.997261 5.053560 4.097499 36 H 7.296576 8.318207 9.606617 10.029974 9.206148 37 H 8.305392 9.121940 10.490477 11.129191 10.477911 38 H 10.017871 10.604635 11.988971 12.811732 12.339302 39 H 8.140686 8.187638 9.476389 10.605198 10.576361 40 H 5.904385 6.147399 7.491329 8.494855 8.326406 41 H 2.145593 1.081631 2.146358 3.402948 3.867590 42 H 3.907607 3.404262 2.147049 1.083163 2.162608 43 H 3.409815 3.868992 3.377982 2.162606 1.083431 44 H 2.747696 3.986237 4.920850 4.979269 4.051862 45 H 3.461158 4.469757 5.690372 6.120183 5.428735 46 H 3.332261 3.678902 4.772966 5.479144 5.251397 47 H 4.011522 4.744135 5.669346 5.993596 5.429927 48 H 2.669554 3.206057 3.958773 4.274744 3.880701 31 32 33 34 35 31 C 0.000000 32 H 6.419565 0.000000 33 H 2.988575 4.161539 0.000000 34 H 4.435707 4.992826 4.912322 0.000000 35 H 2.821851 7.126007 4.730055 3.499226 0.000000 36 H 7.842626 8.806558 8.543793 5.247659 5.211185 37 H 9.099027 8.376044 9.216634 5.630003 6.805286 38 H 10.991972 9.096112 10.831790 7.005871 8.928810 39 H 9.429492 7.383031 9.446749 5.001333 8.073512 40 H 7.129080 6.497193 7.548029 2.760897 5.623702 41 H 3.366821 5.165709 4.088516 3.167190 4.521386 42 H 3.386801 7.828609 4.645079 6.929815 6.061170 43 H 2.135328 7.911574 3.972910 6.557251 4.569971 44 H 2.816155 5.159370 2.707792 3.629709 2.568564 45 H 4.111743 4.597310 3.801705 2.534793 3.068075 46 H 4.260545 7.379309 6.166072 2.657971 3.061192 47 H 4.435986 8.580343 6.760017 3.902096 2.514682 48 H 3.080627 7.836358 5.637051 3.751684 2.474180 36 37 38 39 40 36 H 0.000000 37 H 2.336837 0.000000 38 H 4.727242 2.458541 0.000000 39 H 6.290406 4.956407 4.301620 0.000000 40 H 4.745891 4.297037 4.956068 2.473182 0.000000 41 H 8.223208 8.795479 10.073956 7.347441 5.466834 42 H 11.093980 12.212292 13.883259 11.584338 9.516752 43 H 9.714095 11.119662 13.085231 11.536864 9.243392 44 H 5.988626 7.000852 8.947972 8.245450 6.077284 45 H 4.831395 5.443003 7.240748 6.601121 4.560180 46 H 5.819961 6.901561 8.477908 6.381278 4.040732 47 H 5.394346 7.007797 8.907696 7.552532 5.154284 48 H 6.715028 8.126546 9.938037 8.087184 5.700752 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950596 2.519672 0.000000 44 H 4.468541 5.976008 4.532002 0.000000 45 H 4.538903 7.175239 6.084311 1.772645 0.000000 46 H 3.518136 6.439626 6.086181 4.761945 4.406845 47 H 4.912593 6.913762 6.010929 4.912811 4.850408 48 H 3.563309 5.176554 4.579624 4.426496 4.754051 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774106 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322603 0.0729799 0.0655168 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5584928107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5160395615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000136 -0.000040 0.000035 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= 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 2.79D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001807 -0.000000614 0.000002939 2 9 0.000000950 0.000003070 0.000001914 3 9 -0.000000974 0.000000787 0.000000227 4 8 0.000001589 0.000004291 -0.000007384 5 7 -0.000001675 -0.000005302 0.000001875 6 7 -0.000000187 0.000003066 -0.000004865 7 7 0.000005451 0.000001111 0.000003302 8 7 -0.000000272 -0.000000223 0.000000829 9 7 -0.000000045 -0.000002240 0.000001065 10 6 0.000005563 -0.000001626 0.000001234 11 6 -0.000000875 -0.000002378 0.000000326 12 6 0.000001860 0.000002373 -0.000000851 13 6 0.000004424 -0.000001324 0.000003407 14 6 -0.000002564 -0.000002332 -0.000001185 15 6 -0.000000716 -0.000001003 -0.000000640 16 6 -0.000000155 0.000002699 0.000000281 17 6 -0.000000454 0.000000848 0.000001509 18 6 -0.000002054 0.000000283 -0.000000116 19 6 -0.000001599 -0.000003105 -0.000008371 20 6 -0.000001349 -0.000000374 0.000000586 21 6 0.000000531 -0.000000730 0.000001351 22 6 -0.000000431 -0.000000273 -0.000000218 23 6 -0.000000075 -0.000001163 0.000001715 24 6 0.000000203 -0.000001837 -0.000002747 25 6 0.000002413 -0.000001585 0.000000058 26 6 0.000001226 0.000002502 0.000001825 27 6 -0.000001114 0.000002411 0.000000901 28 6 -0.000000951 -0.000000519 -0.000001594 29 6 -0.000001543 0.000001765 0.000003035 30 6 0.000001047 0.000001512 -0.000002357 31 6 0.000001383 -0.000001667 0.000001083 32 1 0.000001352 -0.000001727 -0.000000234 33 1 -0.000000451 -0.000000529 -0.000000179 34 1 -0.000001759 -0.000001419 0.000001776 35 1 0.000000432 -0.000001462 0.000002032 36 1 -0.000000534 0.000000398 0.000001202 37 1 -0.000000436 -0.000000455 0.000000582 38 1 -0.000000884 -0.000001049 -0.000001240 39 1 -0.000001079 -0.000001822 -0.000002417 40 1 -0.000000153 -0.000001266 -0.000001370 41 1 -0.000000995 -0.000000577 -0.000000435 42 1 -0.000000361 0.000001256 0.000000016 43 1 0.000000214 0.000002157 0.000000843 44 1 -0.000001517 0.000000507 0.000001557 45 1 0.000000933 0.000001978 -0.000001430 46 1 -0.000002928 0.000002340 0.000000014 47 1 -0.000001719 0.000001407 0.000000218 48 1 -0.000001528 0.000001840 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008371 RMS 0.000002012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008490 RMS 0.000001431 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 1.31D-09 DEPred=-7.01D-11 R=-1.87D+01 Trust test=-1.87D+01 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00246 0.00291 0.00474 0.00668 Eigenvalues --- 0.00833 0.00957 0.01164 0.01535 0.01581 Eigenvalues --- 0.01759 0.01828 0.01937 0.02067 0.02088 Eigenvalues --- 0.02112 0.02125 0.02157 0.02176 0.02207 Eigenvalues --- 0.02213 0.02225 0.02231 0.02245 0.02266 Eigenvalues --- 0.02291 0.02317 0.02378 0.02493 0.02509 Eigenvalues --- 0.02544 0.02770 0.03262 0.04537 0.04990 Eigenvalues --- 0.05050 0.05268 0.05455 0.05589 0.05600 Eigenvalues --- 0.05691 0.05953 0.06433 0.07340 0.07467 Eigenvalues --- 0.07833 0.07896 0.09075 0.09364 0.12124 Eigenvalues --- 0.14699 0.14835 0.15108 0.15357 0.15692 Eigenvalues --- 0.15914 0.15988 0.16000 0.16003 0.16005 Eigenvalues --- 0.16007 0.16051 0.16097 0.17655 0.17990 Eigenvalues --- 0.18839 0.19394 0.20581 0.21951 0.22034 Eigenvalues --- 0.22152 0.22877 0.23243 0.23671 0.23834 Eigenvalues --- 0.24253 0.24412 0.24540 0.24714 0.25010 Eigenvalues --- 0.25221 0.25582 0.25676 0.26314 0.27330 Eigenvalues --- 0.29289 0.29987 0.30085 0.30591 0.31997 Eigenvalues --- 0.33033 0.34085 0.34484 0.34586 0.34633 Eigenvalues --- 0.34856 0.34950 0.35010 0.35295 0.35423 Eigenvalues --- 0.35507 0.35542 0.35558 0.35579 0.35640 Eigenvalues --- 0.35883 0.36036 0.36191 0.36743 0.37676 Eigenvalues --- 0.37981 0.39502 0.40368 0.42061 0.42796 Eigenvalues --- 0.43235 0.43945 0.45078 0.45899 0.46192 Eigenvalues --- 0.46873 0.47114 0.47495 0.47868 0.48107 Eigenvalues --- 0.48288 0.49251 0.50451 0.50543 0.52147 Eigenvalues --- 0.52666 0.53142 0.54105 0.56127 0.59825 Eigenvalues --- 0.63948 0.67308 1.28662 Eigenvalue 1 is 1.06D-05 Eigenvector: D18 D19 D17 D15 D16 1 0.37995 0.37008 0.33520 0.30704 0.29718 D14 D73 D74 D75 D76 1 0.26230 -0.25281 -0.20074 -0.19992 -0.14786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-9.58400498D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00965 0.15195 0.12253 0.41240 0.30347 Iteration 1 RMS(Cart)= 0.00011466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 -0.00001 0.00000 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49541 0.00001 0.00001 0.00000 0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06060 0.00000 -0.00001 0.00000 -0.00001 2.06059 R21 2.95558 0.00001 0.00002 0.00000 0.00002 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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D106 3.10731 0.00000 -0.00002 0.00000 -0.00002 3.10729 D107 -3.13280 0.00000 0.00003 0.00000 0.00003 -3.13277 D108 -0.00189 0.00000 -0.00001 0.00000 0.00000 -0.00189 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00009 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00516 0.00000 -0.00002 0.00000 -0.00002 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00059 D121 3.13206 0.00000 -0.00003 0.00000 -0.00003 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13976 0.00000 0.00002 0.00000 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000561 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.335636D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925972 6.672890 2 9 0 -2.016733 10.808380 2.836410 3 9 0 2.401843 9.484257 -0.008818 4 8 0 1.073547 8.395185 4.459984 5 7 0 1.118796 11.162733 5.088448 6 7 0 2.141126 10.899712 5.933411 7 7 0 2.716622 12.529632 4.474703 8 7 0 -0.509361 7.358212 6.484858 9 7 0 3.786677 4.284831 11.984548 10 6 0 3.070459 11.743897 5.526154 11 6 0 1.482711 12.129605 4.227285 12 6 0 -0.105877 10.394600 5.141453 13 6 0 -0.065423 9.168567 4.188091 14 6 0 -1.363907 8.315544 4.368358 15 6 0 -1.368313 7.099396 3.430991 16 6 0 -1.496642 7.856815 5.797018 17 6 0 -2.208042 7.236949 8.038233 18 6 0 -0.889386 7.009073 7.764267 19 6 0 2.996921 4.748039 11.272878 20 6 0 0.111147 6.432785 8.681740 21 6 0 -0.107153 6.404038 10.064317 22 6 0 0.833377 5.849612 10.917478 23 6 0 2.017880 5.320601 10.392510 24 6 0 2.251802 5.352527 9.013685 25 6 0 1.302031 5.905758 8.169084 26 6 0 0.056819 9.654381 2.746426 27 6 0 1.182317 9.332436 1.990229 28 6 0 1.304653 9.809487 0.695285 29 6 0 0.340834 10.608758 0.103114 30 6 0 -0.787648 10.936439 0.846311 31 6 0 -0.908125 10.458265 2.139704 32 1 0 4.035974 11.799267 6.008449 33 1 0 0.825729 12.505561 3.456203 34 1 0 0.919312 7.960271 5.317116 35 1 0 -2.220491 8.950648 4.131631 36 1 0 -2.756235 7.023442 8.943612 37 1 0 -1.010053 6.833105 10.484828 38 1 0 0.659236 5.832695 11.987169 39 1 0 3.171015 4.943628 8.610104 40 1 0 1.477351 5.927342 7.100007 41 1 0 1.958709 8.715604 2.422270 42 1 0 0.471858 10.964771 -0.911446 43 1 0 -1.573589 11.558386 0.434848 44 1 0 -0.944852 11.045783 4.893638 45 1 0 -0.215954 10.058806 6.173022 46 1 0 -0.485715 6.482545 3.612157 47 1 0 -2.261917 6.493582 3.598130 48 1 0 -1.360937 7.421088 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652290 4.243740 4.787551 0.000000 5 N 5.466600 3.876697 5.517754 2.838368 0.000000 6 N 5.977996 5.185320 6.114047 3.095702 1.352148 7 N 7.655801 5.296354 5.429121 4.448996 2.190467 8 N 2.553428 5.242804 7.427180 2.771466 4.367521 9 N 9.349802 12.646133 13.145061 8.993062 10.098482 10 C 7.255481 5.830045 6.015724 4.042059 2.082865 11 C 6.608507 3.990774 5.078114 3.763968 1.344945 12 C 4.094841 3.022550 5.800230 2.419318 1.446603 13 C 4.035058 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997878 5.891217 2.440475 3.845625 15 C 3.718697 3.811894 5.633287 2.949674 5.044163 16 C 1.734157 4.212770 7.180146 2.946756 4.274539 17 C 1.718465 6.312739 9.542351 4.991413 5.931346 18 C 2.540034 6.323719 8.796567 4.085670 5.333451 19 C 8.192888 11.534229 12.250002 7.963452 9.106198 20 C 3.986614 7.605365 9.491289 4.753993 6.024907 21 C 4.705210 8.676829 10.828244 6.063602 6.993383 22 C 6.079428 9.900311 11.621303 6.945276 7.892295 23 C 6.761656 10.172928 11.210312 6.748311 7.941785 24 C 6.292603 9.281456 9.924679 5.601986 7.102794 25 C 4.975587 7.967892 8.994072 4.472905 6.095874 26 C 5.262920 2.374748 3.622078 2.357030 2.981272 27 C 6.428712 3.623307 2.346590 2.643853 3.599025 28 C 7.598586 4.076004 1.343637 4.028227 4.600619 29 C 7.839991 3.615090 2.350487 4.941568 5.075989 30 C 6.918817 2.342551 3.607344 4.793814 4.656335 31 C 5.594979 1.355356 4.064570 3.683343 3.646885 32 H 8.051887 6.904994 6.651102 4.770900 3.124341 33 H 6.774430 3.368109 4.859916 4.238417 2.133846 34 H 4.139536 4.783930 5.734632 0.973454 3.216807 35 H 2.846543 2.273825 6.228485 3.356641 4.118210 36 H 2.454835 7.222917 10.621082 6.054075 6.856522 37 H 4.433101 8.678393 11.348403 6.563553 7.238688 38 H 6.778873 10.754285 12.659949 7.962194 8.729998 39 H 7.115260 9.728493 9.772142 5.791038 7.435787 40 H 4.914252 7.362840 8.002608 3.636349 5.619987 41 H 6.572549 4.511692 2.587931 2.244651 3.715158 42 H 8.874293 4.501552 2.594514 5.984736 6.037917 43 H 7.356547 2.554679 4.505875 5.763236 5.390868 44 H 4.133857 2.331840 6.137818 3.359711 2.076119 45 H 3.536089 3.864925 6.737813 2.713844 2.043653 46 H 4.210916 4.653884 5.519033 2.609272 5.163143 47 H 3.469662 4.388373 6.610966 3.934997 5.954094 48 H 4.613224 3.479314 4.914872 3.342472 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457735 6.418043 0.000000 9 N 9.114864 11.203550 7.625498 0.000000 10 C 1.319911 1.359459 5.741816 9.892497 0.000000 11 C 2.203863 1.320521 5.641913 11.270487 2.087289 12 C 2.435438 3.601307 3.344726 9.965401 3.472420 13 C 3.303312 4.372491 2.957973 9.973681 4.272761 14 C 4.627373 5.866905 2.475138 10.039000 5.723434 15 C 5.746362 6.874845 3.182906 10.375888 6.757499 16 C 4.744595 6.429256 1.302479 8.885834 6.003431 17 C 6.063116 8.059997 2.305037 7.760481 7.381442 18 C 5.260524 7.368928 1.379567 6.862786 6.565675 19 C 8.190566 10.336680 6.483221 1.159634 9.053854 20 C 5.623839 7.852337 2.463277 5.388114 6.850048 21 C 6.506168 8.760159 3.726224 4.831174 7.694558 22 C 7.214890 9.469880 4.871031 3.508441 8.295390 23 C 7.143195 9.353011 5.080212 2.595390 8.126997 24 C 6.345990 8.504660 4.247559 3.510249 7.326846 25 C 5.535512 7.715259 2.868341 4.833078 6.648028 26 C 4.006502 4.281187 4.423666 11.317544 4.601628 27 C 4.350213 4.329984 5.192400 11.495539 4.677925 28 C 5.415371 4.865886 6.543588 12.811312 5.495207 29 C 6.108852 5.333378 7.212180 13.893681 6.176468 30 C 5.870065 5.289934 6.683888 13.756041 6.118652 31 C 4.887230 4.783469 5.352542 12.532893 5.380522 32 H 2.098875 2.150930 6.372598 9.604304 1.080692 33 H 3.231962 2.147882 6.119675 12.209844 3.147005 34 H 3.242371 4.981872 1.940929 8.135435 4.357402 35 H 5.105778 6.107529 3.316850 10.932714 6.143377 36 H 6.933320 8.957759 3.347534 7.717317 8.240878 37 H 6.868961 9.080756 4.065242 5.634846 8.084238 38 H 8.032350 10.272242 5.828229 3.489525 9.083007 39 H 6.610620 8.651905 4.887950 3.492839 7.467564 40 H 5.150341 7.212368 2.524446 5.647085 6.232761 41 H 4.139048 4.397013 4.943532 10.696279 4.476677 42 H 7.045762 6.041387 8.287061 14.896855 6.985875 43 H 6.668370 5.972408 7.441550 14.663991 6.893692 44 H 3.259713 3.972872 4.039778 10.880204 4.124337 45 H 2.514034 4.193957 2.734325 9.117767 3.749464 46 H 5.639138 6.896826 3.003292 9.652990 6.632614 47 H 6.652392 7.873254 3.486006 10.573367 7.727698 48 H 6.077917 6.861596 4.185707 11.333297 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967212 2.521454 1.506361 2.487617 17 C 7.216859 4.772965 4.810983 3.917131 4.685163 18 C 6.660101 4.353716 4.258095 3.669365 4.360598 19 C 10.316043 8.894121 8.894562 8.911583 9.277896 20 C 7.360510 5.317585 5.263892 4.932122 5.495774 21 C 8.329509 6.337127 6.494182 6.138179 6.787862 22 C 9.198839 7.409560 7.556981 7.334839 7.902967 23 C 9.201030 7.604566 7.592221 7.529713 7.943121 24 C 8.332461 6.780511 6.574043 6.590287 6.879190 25 C 7.369308 5.594502 5.325801 5.230661 5.568217 26 C 3.217583 2.512080 1.526222 2.538033 3.004593 27 C 3.594275 3.566209 2.532648 3.629439 3.683474 28 C 4.229619 4.701102 3.806255 4.779596 4.687582 29 C 4.541547 5.062635 4.350429 5.133934 5.129481 30 C 4.243720 4.382539 3.848957 4.427864 4.662686 31 C 3.587125 3.107756 2.563075 3.125042 3.627836 32 H 3.130627 4.458665 5.201514 6.632115 7.611728 33 H 1.080525 2.857291 3.530629 4.814850 5.834474 34 H 4.346090 2.647231 1.924677 2.497889 3.087362 35 H 4.881457 2.752514 2.166793 1.092306 2.155049 36 H 8.141579 5.731102 5.870010 4.953893 5.685164 37 H 8.568759 6.484863 6.782006 6.303495 7.067947 38 H 10.027212 8.261974 8.513448 8.264620 8.883900 39 H 8.584739 7.244492 6.919454 7.065957 7.216374 40 H 6.835249 5.128249 4.622223 4.608489 4.788862 41 H 3.891023 3.804668 2.724043 3.871316 3.833892 42 H 5.365186 6.107082 5.433258 6.185853 6.097878 43 H 4.904063 5.065639 4.698152 5.102205 5.376021 44 H 2.740759 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011852 4.217487 2.779039 2.168628 1.091927 47 H 6.795795 4.716811 3.511151 2.172376 1.092462 48 H 5.800214 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503634 3.719977 1.400001 22 C 5.973019 4.411914 3.775579 2.453710 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792727 24 C 5.537981 4.938903 3.764605 2.454499 2.420651 25 C 4.155224 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750799 10.267267 6.753486 27 C 4.883229 7.243200 6.559687 10.510806 7.371003 28 C 6.139044 8.536736 7.913699 11.847679 8.752715 29 C 6.585595 8.990661 8.553622 12.890557 9.543811 30 C 5.873352 8.211424 7.955670 12.701676 9.082107 31 C 4.526571 6.845385 6.597953 11.457353 7.748653 32 H 6.796872 7.995155 7.091405 8.860794 7.165882 33 H 5.699444 7.612952 7.191135 11.224689 8.043349 34 H 2.465328 4.208089 3.188216 7.078559 3.782464 35 H 2.119892 4.265965 4.328695 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822894 2.753923 2.728915 4.585233 2.160665 38 H 6.860236 5.078121 4.649193 2.674222 3.403876 39 H 6.179574 5.875425 4.633396 2.675618 3.403750 40 H 3.776941 4.022122 2.685671 4.594856 2.150317 41 H 4.905700 7.147536 6.289740 9.754625 6.914167 42 H 7.651005 10.058592 9.631643 13.909761 10.615942 43 H 6.516166 8.768626 8.653599 13.591662 9.855016 44 H 3.360072 5.098170 4.953647 9.792541 6.061732 45 H 2.574938 3.925595 3.505202 8.033389 4.421389 46 H 2.772041 4.808918 4.204784 8.592085 5.104840 47 H 2.697992 4.502223 4.416591 9.465942 5.610545 48 H 3.440249 5.717163 5.413432 10.251432 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008941 9.046844 9.004999 7.912169 6.708796 27 C 8.684995 9.588931 9.348332 8.143242 7.066449 28 C 10.068219 10.972508 10.709573 9.484584 8.431890 29 C 10.821550 11.825504 11.689687 10.520363 9.386266 30 C 10.294531 11.398769 11.425347 10.350088 9.126747 31 C 8.937438 10.065874 10.152138 9.127174 7.871692 32 H 7.919852 8.351861 8.078726 7.333155 6.846622 33 H 9.042457 9.998617 10.057695 9.169797 8.123762 34 H 5.100138 5.985510 5.825319 4.715981 3.535706 35 H 6.793246 8.061653 8.386873 7.535405 6.162835 36 H 2.942325 4.261377 5.271731 5.279896 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663387 7.405601 6.430578 42 H 11.899702 12.892595 12.728954 11.540091 10.427791 43 H 11.020182 12.176581 12.286727 11.258008 10.001990 44 H 6.998818 8.151622 8.473080 7.720527 6.495913 45 H 5.339601 6.428707 6.726417 6.025632 4.851427 46 H 6.463733 7.450391 7.320608 6.160150 4.928926 47 H 6.816348 7.972979 8.115180 7.141701 5.825880 48 H 7.845055 8.947102 8.939455 7.825693 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574495 5.511325 6.296749 7.067132 7.117547 33 H 3.037142 3.513539 3.888554 3.882807 3.446254 34 H 3.197240 3.608349 4.992935 5.876644 5.635547 35 H 2.756841 4.038622 4.997271 5.053579 4.097527 36 H 7.296590 8.318244 9.606651 10.029992 9.206148 37 H 8.305461 9.122026 10.490560 11.129261 10.477969 38 H 10.017960 10.604745 11.989082 12.811828 12.339384 39 H 8.140769 8.187753 9.476510 10.605306 10.576449 40 H 5.904439 6.147482 7.491417 8.494931 8.326463 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986250 4.920860 4.979267 4.051855 45 H 3.461145 4.469736 5.690344 6.120151 5.428713 46 H 3.332323 3.678975 4.773059 5.479252 5.251498 47 H 4.011557 4.744174 5.669405 5.993674 5.430005 48 H 2.669587 3.206082 3.958827 4.274834 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992936 4.912374 0.000000 35 H 2.821876 7.126039 4.730018 3.499226 0.000000 36 H 7.842620 8.806690 8.543755 5.247739 5.211172 37 H 9.099080 8.376343 9.216747 5.630116 6.805311 38 H 10.992046 9.096561 10.832001 7.005986 8.928826 39 H 9.429564 7.383532 9.447004 5.001407 8.073492 40 H 7.129121 6.497503 7.548171 2.760962 5.623671 41 H 3.366816 5.165722 4.088574 3.167176 4.521380 42 H 3.386801 7.828426 4.644956 6.929807 6.061193 43 H 2.135332 7.911400 3.972714 6.557250 4.570009 44 H 2.816146 5.159377 2.707791 3.629714 2.568560 45 H 4.111730 4.597302 3.801687 2.534809 3.068136 46 H 4.260621 7.379391 6.166111 2.657942 3.061181 47 H 4.436042 8.580406 6.760000 3.902090 2.514660 48 H 3.080702 7.836373 5.637039 3.751641 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290401 4.956415 4.301633 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795578 10.074080 7.347569 5.466931 42 H 11.094000 12.212362 13.883357 11.584452 9.516832 43 H 9.714084 11.119710 13.085303 11.536945 9.243443 44 H 5.988541 7.000879 8.948048 8.245530 6.077299 45 H 4.831421 5.443106 7.240875 6.601210 4.560217 46 H 5.819987 6.901553 8.477857 6.381177 4.040666 47 H 5.394375 7.007785 8.907631 7.552416 5.154212 48 H 6.715047 8.126551 9.938008 8.087104 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976005 4.531984 0.000000 45 H 4.538887 7.175204 6.084288 1.772636 0.000000 46 H 3.518180 6.439742 6.086289 4.761947 4.406863 47 H 4.912608 6.913851 6.011022 4.912793 4.850449 48 H 3.563293 5.176653 4.579742 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508563866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084031742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000121 0.000035 -0.000030 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000058 0.000001138 0.000000678 2 9 0.000000343 0.000001512 0.000001047 3 9 -0.000000943 0.000000233 -0.000000283 4 8 -0.000000304 -0.000000107 -0.000000205 5 7 0.000000988 -0.000000225 0.000000399 6 7 0.000001163 -0.000000870 0.000000085 7 7 0.000001433 -0.000000839 0.000000211 8 7 -0.000000147 0.000000235 -0.000000029 9 7 -0.000000163 -0.000002758 -0.000001696 10 6 0.000001385 -0.000001188 -0.000000044 11 6 0.000001305 -0.000000225 0.000000387 12 6 0.000000698 0.000000305 0.000000486 13 6 0.000000032 0.000000345 0.000000229 14 6 -0.000000367 0.000001015 0.000000369 15 6 -0.000001109 0.000001116 0.000000114 16 6 -0.000000298 0.000000732 0.000000263 17 6 0.000000069 0.000000531 0.000000326 18 6 -0.000000160 0.000000026 0.000000067 19 6 -0.000000330 -0.000002258 -0.000001466 20 6 -0.000000096 -0.000000571 -0.000000349 21 6 0.000000237 -0.000000730 -0.000000305 22 6 0.000000256 -0.000001328 -0.000000685 23 6 -0.000000145 -0.000001701 -0.000001054 24 6 -0.000000481 -0.000001532 -0.000001011 25 6 -0.000000441 -0.000001000 -0.000000738 26 6 -0.000000214 0.000000680 0.000000291 27 6 -0.000000520 0.000000320 -0.000000010 28 6 -0.000000562 0.000000540 -0.000000052 29 6 -0.000000431 0.000001064 0.000000434 30 6 -0.000000092 0.000001394 0.000000794 31 6 0.000000023 0.000001222 0.000000658 32 1 0.000001508 -0.000001695 -0.000000260 33 1 0.000001188 0.000000198 0.000000673 34 1 -0.000000246 -0.000000220 -0.000000277 35 1 -0.000000150 0.000001339 0.000000704 36 1 0.000000215 0.000000600 0.000000431 37 1 0.000000492 -0.000000440 -0.000000016 38 1 0.000000445 -0.000001433 -0.000000627 39 1 -0.000000770 -0.000001819 -0.000001403 40 1 -0.000000711 -0.000000823 -0.000000821 41 1 -0.000000652 -0.000000106 -0.000000349 42 1 -0.000000506 0.000001211 0.000000453 43 1 0.000000078 0.000001826 0.000001080 44 1 0.000000913 0.000000666 0.000000829 45 1 0.000000831 0.000000079 0.000000450 46 1 -0.000001300 0.000000716 -0.000000204 47 1 -0.000001309 0.000001481 0.000000222 48 1 -0.000001211 0.000001345 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002758 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 0.000000251 RMS 0.000000038 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -1.31D-09 DEPred=-1.34D-09 R= 9.84D-01 Trust test= 9.84D-01 RLast= 3.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00129 0.00324 0.00357 0.00513 Eigenvalues --- 0.00663 0.00854 0.01132 0.01285 0.01452 Eigenvalues --- 0.01800 0.01805 0.01878 0.01994 0.02051 Eigenvalues --- 0.02092 0.02112 0.02139 0.02161 0.02180 Eigenvalues --- 0.02206 0.02215 0.02224 0.02245 0.02262 Eigenvalues --- 0.02282 0.02320 0.02391 0.02451 0.02514 Eigenvalues --- 0.02586 0.02888 0.03867 0.04157 0.04388 Eigenvalues --- 0.04769 0.05018 0.05154 0.05447 0.05595 Eigenvalues --- 0.05739 0.06149 0.06556 0.07027 0.07623 Eigenvalues --- 0.07777 0.08550 0.09132 0.09334 0.11861 Eigenvalues --- 0.12984 0.13998 0.14848 0.15004 0.15275 Eigenvalues --- 0.15868 0.15948 0.15991 0.15999 0.16002 Eigenvalues --- 0.16018 0.16051 0.16112 0.16457 0.17510 Eigenvalues --- 0.18519 0.19646 0.19996 0.20842 0.21859 Eigenvalues --- 0.21893 0.22309 0.22889 0.23264 0.23690 Eigenvalues --- 0.24214 0.24321 0.24550 0.24909 0.24980 Eigenvalues --- 0.25056 0.25081 0.25845 0.26261 0.27733 Eigenvalues --- 0.28014 0.28974 0.29657 0.31141 0.31505 Eigenvalues --- 0.32957 0.33475 0.34064 0.34133 0.34554 Eigenvalues --- 0.34608 0.34772 0.35159 0.35436 0.35465 Eigenvalues --- 0.35524 0.35552 0.35578 0.35620 0.35771 Eigenvalues --- 0.35887 0.36114 0.36272 0.36917 0.37113 Eigenvalues --- 0.37402 0.39261 0.40771 0.42079 0.42983 Eigenvalues --- 0.43406 0.44213 0.45068 0.45927 0.46079 Eigenvalues --- 0.46501 0.47183 0.47471 0.47961 0.48102 Eigenvalues --- 0.48650 0.48717 0.50060 0.51920 0.52412 Eigenvalues --- 0.53512 0.53687 0.54315 0.55711 0.59911 Eigenvalues --- 0.63482 0.67779 1.29388 Eigenvalue 1 is 5.92D-05 Eigenvector: D16 D15 D14 D66 D68 1 0.28567 0.27089 0.23532 -0.20991 -0.20989 D7 D54 D55 D5 D105 1 0.20859 -0.19196 -0.18650 0.18460 0.16664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.06992860D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67099 0.01333 0.05513 0.03003 0.23053 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92178 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 -0.00002 -0.00002 3.12821 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11210 D5 1.24441 0.00000 0.00000 0.00002 0.00002 1.24442 D6 -0.87052 0.00000 0.00000 0.00002 0.00001 -0.87051 D7 -2.97054 0.00000 0.00000 0.00002 0.00002 -2.97052 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00566 D9 3.08520 0.00000 0.00000 -0.00003 -0.00003 3.08517 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00003 0.00003 -3.07970 D13 0.06793 0.00000 0.00000 0.00002 0.00002 0.06795 D14 -1.59320 0.00000 0.00000 0.00001 0.00001 -1.59318 D15 2.54810 0.00000 0.00000 0.00002 0.00002 2.54812 D16 0.50352 0.00000 0.00000 0.00002 0.00002 0.50354 D17 1.47275 0.00000 0.00000 -0.00001 -0.00001 1.47274 D18 -0.66914 0.00000 0.00000 -0.00001 -0.00001 -0.66915 D19 -2.71372 0.00000 0.00000 -0.00001 -0.00001 -2.71372 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13588 D24 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D25 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00000 0.00002 0.00002 -3.13631 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D30 0.94171 0.00000 0.00000 -0.00001 -0.00001 0.94170 D31 3.06487 0.00000 0.00000 -0.00001 -0.00001 3.06486 D32 -1.10220 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0.00000 2.04157 D51 -1.06663 0.00000 0.00000 -0.00001 -0.00001 -1.06664 D52 -2.13257 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04242 0.00000 0.00000 -0.00001 -0.00001 1.04241 D54 1.00485 0.00000 0.00000 -0.00002 -0.00002 1.00483 D55 3.10197 0.00000 0.00000 -0.00002 -0.00002 3.10195 D56 -1.08960 0.00000 0.00000 -0.00002 -0.00002 -1.08961 D57 -1.13364 0.00000 0.00000 -0.00002 -0.00002 -1.13367 D58 0.96348 0.00000 0.00000 -0.00002 -0.00002 0.96345 D59 3.05509 0.00000 0.00000 -0.00002 -0.00002 3.05507 D60 3.08273 0.00000 0.00000 -0.00002 -0.00002 3.08271 D61 -1.10334 0.00000 0.00000 -0.00002 -0.00002 -1.10336 D62 0.98828 0.00000 0.00000 -0.00002 -0.00002 0.98826 D63 2.36779 0.00000 0.00000 0.00002 0.00002 2.36781 D64 -0.78838 0.00000 0.00000 0.00000 0.00000 -0.78838 D65 -1.76713 0.00000 0.00000 0.00002 0.00002 -1.76711 D66 1.35989 0.00000 0.00000 0.00000 0.00000 1.35989 D67 0.30781 0.00000 0.00000 0.00002 0.00002 0.30783 D68 -2.84836 0.00000 0.00000 0.00000 0.00000 -2.84836 D69 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0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 -0.00002 -0.00001 -3.10866 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02606 D103 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D104 3.13606 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02359 0.00000 0.00000 0.00002 0.00002 -0.02357 D106 3.10729 0.00000 0.00000 0.00002 0.00002 3.10730 D107 -3.13277 0.00000 0.00000 0.00001 0.00001 -3.13276 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00095 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.220313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925946 6.672883 2 9 0 -2.016731 10.808394 2.836415 3 9 0 2.401835 9.484255 -0.008820 4 8 0 1.073549 8.395203 4.459992 5 7 0 1.118800 11.162742 5.088460 6 7 0 2.141127 10.899704 5.933423 7 7 0 2.716654 12.529598 4.474695 8 7 0 -0.509364 7.358226 6.484866 9 7 0 3.786692 4.284863 11.984544 10 6 0 3.070477 11.743863 5.526151 11 6 0 1.482732 12.129598 4.227287 12 6 0 -0.105877 10.394620 5.141457 13 6 0 -0.065421 9.168584 4.188099 14 6 0 -1.363904 8.315558 4.368364 15 6 0 -1.368302 7.099410 3.430997 16 6 0 -1.496644 7.856825 5.797024 17 6 0 -2.208058 7.236910 8.038223 18 6 0 -0.889397 7.009060 7.764266 19 6 0 2.996929 4.748062 11.272875 20 6 0 0.111137 6.432776 8.681738 21 6 0 -0.107164 6.404026 10.064315 22 6 0 0.833370 5.849607 10.917476 23 6 0 2.017880 5.320610 10.392508 24 6 0 2.251803 5.352540 9.013682 25 6 0 1.302027 5.905761 8.169082 26 6 0 0.056821 9.654395 2.746432 27 6 0 1.182320 9.332451 1.990235 28 6 0 1.304645 9.809485 0.695284 29 6 0 0.340817 10.608741 0.103105 30 6 0 -0.787663 10.936425 0.846304 31 6 0 -0.908129 10.458268 2.139705 32 1 0 4.035996 11.799214 6.008441 33 1 0 0.825758 12.505564 3.456205 34 1 0 0.919305 7.960278 5.317118 35 1 0 -2.220488 8.950659 4.131634 36 1 0 -2.756256 7.023376 8.943593 37 1 0 -1.010068 6.833085 10.484825 38 1 0 0.659229 5.832691 11.987167 39 1 0 3.171022 4.943653 8.610103 40 1 0 1.477350 5.927351 7.100005 41 1 0 1.958719 8.715634 2.422283 42 1 0 0.471835 10.964740 -0.911460 43 1 0 -1.573610 11.558362 0.434839 44 1 0 -0.944847 11.045805 4.893628 45 1 0 -0.215973 10.058832 6.173027 46 1 0 -0.485690 6.482577 3.612155 47 1 0 -2.261893 6.493580 3.598148 48 1 0 -1.360943 7.421100 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896702 0.000000 3 F 8.727224 5.419634 0.000000 4 O 4.652300 4.243739 4.787553 0.000000 5 N 5.466628 3.876702 5.517767 2.838360 0.000000 6 N 5.978015 5.185323 6.114059 3.095682 1.352148 7 N 7.655830 5.296361 5.429100 4.448959 2.190466 8 N 2.553427 5.242805 7.427182 2.771470 4.367517 9 N 9.349800 12.646123 13.145048 8.993048 10.098457 10 C 7.255502 5.830048 6.015713 4.042021 2.082863 11 C 6.608539 3.990783 5.078109 3.763946 1.344945 12 C 4.094874 3.022547 5.800236 2.419319 1.446601 13 C 4.035073 2.885071 4.878640 1.403316 2.487909 14 C 2.848254 2.997879 5.891212 2.440474 3.845622 15 C 3.718687 3.811896 5.633273 2.949669 5.044158 16 C 1.734159 4.212773 7.180145 2.946760 4.274540 17 C 1.718466 6.312757 9.542357 4.991425 5.931378 18 C 2.540032 6.323728 8.796571 4.085678 5.333466 19 C 8.192886 11.534221 12.249992 7.963441 9.106178 20 C 3.986612 7.605370 9.491292 4.753997 6.024916 21 C 4.705209 8.676833 10.828247 6.063604 6.993390 22 C 6.079428 9.900312 11.621303 6.945274 7.892293 23 C 6.761654 10.172925 11.210308 6.748306 7.941775 24 C 6.292599 9.281452 9.924673 5.601979 7.102782 25 C 4.975585 7.967892 8.994069 4.472904 6.095872 26 C 5.262932 2.374748 3.622078 2.357030 2.981275 27 C 6.428722 3.623307 2.346590 2.643854 3.599026 28 C 7.598591 4.076003 1.343638 4.028229 4.600634 29 C 7.839994 3.615090 2.350487 4.941570 5.076016 30 C 6.918822 2.342551 3.607343 4.793815 4.656362 31 C 5.594990 1.355357 4.064569 3.683344 3.646901 32 H 8.051905 6.904996 6.651086 4.770857 3.124339 33 H 6.774469 3.368125 4.859909 4.238402 2.133846 34 H 4.139539 4.783927 5.734633 0.973455 3.216808 35 H 2.846552 2.273827 6.228479 3.356640 4.118212 36 H 2.454837 7.222941 10.621089 6.054088 6.856563 37 H 4.433101 8.678400 11.348408 6.563557 7.238699 38 H 6.778873 10.754285 12.659949 7.962191 8.729995 39 H 7.115257 9.728486 9.772132 5.791028 7.435768 40 H 4.914249 7.362838 8.002602 3.636347 5.619982 41 H 6.572559 4.511691 2.587932 2.244652 3.715144 42 H 8.874294 4.501553 2.594512 5.984737 6.037947 43 H 7.356549 2.554678 4.505875 5.763236 5.390897 44 H 4.133904 2.331829 6.137810 3.359710 2.076119 45 H 3.536114 3.864913 6.737825 2.713856 2.043654 46 H 4.210915 4.653875 5.518998 2.609251 5.163120 47 H 3.469638 4.388389 6.610953 3.934986 5.954089 48 H 4.613211 3.479315 4.914867 3.342480 5.238885 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457720 6.418027 0.000000 9 N 9.114827 11.203502 7.625491 0.000000 10 C 1.319911 1.359459 5.741795 9.892446 0.000000 11 C 2.203865 1.320520 5.641906 11.270454 2.087288 12 C 2.435436 3.601303 3.344733 9.965393 3.472416 13 C 3.303299 4.372470 2.957976 9.973668 4.272739 14 C 4.627360 5.866889 2.475137 10.038990 5.723414 15 C 5.746344 6.874818 3.182903 10.375876 6.757468 16 C 4.744586 6.429249 1.302478 8.885829 6.003418 17 C 6.063140 8.060029 2.305037 7.760481 7.381467 18 C 5.260530 7.368936 1.379567 6.862784 6.565677 19 C 8.190534 10.336639 6.483215 1.159634 9.053810 20 C 5.623837 7.852335 2.463275 5.388113 6.850041 21 C 6.506167 8.760162 3.726220 4.831174 7.694556 22 C 7.214880 9.469871 4.871026 3.508442 8.295377 23 C 7.143174 9.352984 5.080208 2.595389 8.126966 24 C 6.345966 8.504625 4.247556 3.510247 7.326808 25 C 5.535497 7.715237 2.868341 4.833075 6.648002 26 C 4.006499 4.281168 4.423669 11.317532 4.601612 27 C 4.350209 4.329950 5.192404 11.495525 4.677899 28 C 5.415383 4.865874 6.543589 12.811299 5.495202 29 C 6.108877 5.333394 7.212179 13.893670 6.176485 30 C 5.870088 5.289958 6.683886 13.756031 6.118673 31 C 4.887242 4.783476 5.352541 12.532882 5.380528 32 H 2.098874 2.150930 6.372570 9.604240 1.080692 33 H 3.231964 2.147880 6.119675 12.209816 3.147003 34 H 3.242361 4.981849 1.940927 8.135426 4.357378 35 H 5.105772 6.107525 3.316849 10.932706 6.143368 36 H 6.933355 8.957805 3.347534 7.717318 8.240917 37 H 6.868966 9.080770 4.065237 5.634847 8.084246 38 H 8.032339 10.272234 5.828223 3.489528 9.082995 39 H 6.610586 8.651856 4.887948 3.492836 7.467511 40 H 5.150322 7.212337 2.524447 5.647082 6.232727 41 H 4.139026 4.396952 4.943538 10.696263 4.476625 42 H 7.045792 6.041412 8.287058 14.896843 6.985900 43 H 6.668398 5.972445 7.441545 14.663980 6.893722 44 H 3.259717 3.972875 4.039792 10.880206 4.124341 45 H 2.514040 4.193962 2.734336 9.117772 3.749471 46 H 5.639102 6.896771 3.003296 9.652983 6.632558 47 H 6.652370 7.873231 3.485988 10.573337 7.727666 48 H 6.077912 6.861579 4.185710 11.333292 6.940958 11 12 13 14 15 11 C 0.000000 12 C 2.523794 0.000000 13 C 3.341544 1.553606 0.000000 14 C 4.761317 2.550059 1.564035 0.000000 15 C 5.836546 3.921454 2.559724 1.535478 0.000000 16 C 5.440344 2.967221 2.521458 1.506362 2.487616 17 C 7.216894 4.773002 4.810999 3.917134 4.685149 18 C 6.660114 4.353739 4.258104 3.669365 4.360588 19 C 10.316015 8.894117 8.894552 8.911575 9.277884 20 C 7.360515 5.317602 5.263897 4.932120 5.495763 21 C 8.329516 6.337143 6.494185 6.138176 6.787852 22 C 9.198836 7.409569 7.556980 7.334834 7.902957 23 C 9.201014 7.604569 7.592216 7.529707 7.943110 24 C 8.332440 6.780513 6.574038 6.590280 6.879178 25 C 7.369298 5.594512 5.325801 5.230656 5.568204 26 C 3.217574 2.512080 1.526224 2.538032 3.004589 27 C 3.594256 3.566209 2.532650 3.629438 3.683469 28 C 4.229620 4.701107 3.806257 4.779590 4.687567 29 C 4.541570 5.062645 4.350432 5.133925 5.129460 30 C 4.243749 4.382548 3.848959 4.427855 4.662667 31 C 3.587139 3.107761 2.563077 3.125037 3.627826 32 H 3.130626 4.458661 5.201488 6.632090 7.611689 33 H 1.080525 2.857289 3.530623 4.814852 5.834470 34 H 4.346080 2.647239 1.924675 2.497879 3.087344 35 H 4.881459 2.752516 2.166793 1.092306 2.155050 36 H 8.141625 5.731146 5.870028 4.953898 5.685148 37 H 8.568774 6.484880 6.782011 6.303493 7.067938 38 H 10.027210 8.261981 8.513446 8.264615 8.883890 39 H 8.584708 7.244489 6.919446 7.065950 7.216362 40 H 6.835233 5.128257 4.622222 4.608484 4.788849 41 H 3.890984 3.804663 2.724044 3.871319 3.833895 42 H 5.365215 6.107094 5.433261 6.185842 6.097854 43 H 4.904101 5.065648 4.698152 5.102193 5.376000 44 H 2.740758 1.090565 2.189776 2.811718 4.229970 45 H 3.310525 1.090418 2.180630 2.759267 4.195804 46 H 6.011816 4.217476 2.779024 2.168625 1.091927 47 H 6.795788 4.716812 3.511151 2.172377 1.092462 48 H 5.800210 4.243000 2.824073 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735732 6.614321 5.703155 0.000000 20 C 3.596449 2.537600 1.474763 4.228481 0.000000 21 C 4.717102 3.035210 2.503634 3.719977 1.400000 22 C 5.973016 4.411915 3.775578 2.453711 2.420792 23 C 6.316862 5.203213 4.267409 1.435755 2.792726 24 C 5.537977 4.938900 3.764603 2.454497 2.420650 25 C 4.155222 3.756299 2.486661 3.721087 1.399564 26 C 3.866604 6.243153 5.750807 10.267257 6.753491 27 C 4.883232 7.243211 6.559694 10.510796 7.371008 28 C 6.139043 8.536743 7.913703 11.847669 8.752718 29 C 6.585591 8.990667 8.553625 12.890548 9.543813 30 C 5.873348 8.211433 7.955673 12.701667 9.082110 31 C 4.526570 6.845398 6.597960 11.457344 7.748657 32 H 6.796854 7.995176 7.091402 8.860738 7.165870 33 H 5.699452 7.612991 7.191154 11.224667 8.043359 34 H 2.465324 4.208097 3.188221 7.078552 3.782468 35 H 2.119893 4.265973 4.328698 9.791863 5.699092 36 H 3.490295 1.079728 2.208208 6.610729 2.939272 37 H 4.822891 2.753928 2.728914 4.585234 2.160665 38 H 6.860232 5.078123 4.649192 2.674225 3.403876 39 H 6.179570 5.875422 4.633395 2.675615 3.403750 40 H 3.776939 4.022118 2.685670 4.594854 2.150318 41 H 4.905707 7.147547 6.289748 9.754613 6.914172 42 H 7.651000 10.058597 9.631644 13.909752 10.615943 43 H 6.516159 8.768633 8.653600 13.591653 9.855016 44 H 3.360089 5.098221 4.953680 9.792546 6.061758 45 H 2.574943 3.925634 3.505232 8.033397 4.421415 46 H 2.772046 4.808913 4.204781 8.592078 5.104836 47 H 2.697981 4.502189 4.416560 9.465911 5.610513 48 H 3.440248 5.717151 5.413426 10.251427 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398893 0.000000 25 C 2.413710 2.788631 2.408002 1.386174 0.000000 26 C 8.008945 9.046845 9.004995 7.912163 6.708795 27 C 8.684999 9.588931 9.348328 8.143236 7.066448 28 C 10.068222 10.972508 10.709569 9.484578 8.431887 29 C 10.821553 11.825505 11.689683 10.520356 9.386262 30 C 10.294535 11.398770 11.425343 10.350082 9.126744 31 C 8.937442 10.065875 10.152134 9.127168 7.871690 32 H 7.919845 8.351841 8.078685 7.333105 6.846586 33 H 9.042468 9.998619 10.057685 9.169782 8.123758 34 H 5.100141 5.985510 5.825316 4.715977 3.535706 35 H 6.793245 8.061651 8.386869 7.535399 6.162832 36 H 2.942329 4.261380 5.271730 5.279891 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401233 38 H 2.147357 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083988 2.147858 40 H 3.394854 3.872187 3.391295 2.142976 1.083572 41 H 8.246942 9.035973 8.663382 7.405595 6.430577 42 H 11.899705 12.892595 12.728950 11.540083 10.427786 43 H 11.020184 12.176581 12.286722 11.258000 10.001985 44 H 6.998845 8.151642 8.473092 7.720536 6.495929 45 H 5.339623 6.428724 6.726431 6.025647 4.851449 46 H 6.463731 7.450388 7.320602 6.160142 4.928918 47 H 6.816318 7.972949 8.115150 7.141669 5.825847 48 H 7.845049 8.947097 8.939451 7.825689 6.543550 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824643 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379029 2.720963 2.393793 1.384208 32 H 5.574476 5.511294 6.296740 7.067147 7.117566 33 H 3.037137 3.513523 3.888554 3.882832 3.446289 34 H 3.197239 3.608349 4.992935 5.876643 5.635545 35 H 2.756840 4.038621 4.997264 5.053570 4.097517 36 H 7.296607 8.318257 9.606660 10.030002 9.206161 37 H 8.305466 9.122031 10.490566 11.129267 10.477975 38 H 10.017959 10.604744 11.989082 12.811829 12.339385 39 H 8.140760 8.187743 9.476500 10.605295 10.576440 40 H 5.904436 6.147480 7.491412 8.494924 8.326457 41 H 2.145591 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404261 2.147047 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162605 1.083431 44 H 2.747692 3.986240 4.920853 4.979264 4.051852 45 H 3.461147 4.469743 5.690353 6.120161 5.428718 46 H 3.332301 3.678949 4.773024 5.479213 5.251465 47 H 4.011559 4.744172 5.669394 5.993660 5.429997 48 H 2.669593 3.206090 3.958820 4.274814 3.880781 31 32 33 34 35 31 C 0.000000 32 H 6.419473 0.000000 33 H 2.988471 4.161546 0.000000 34 H 4.435699 4.992907 4.912369 0.000000 35 H 2.821870 7.126027 4.730028 3.499218 0.000000 36 H 7.842637 8.806726 8.543807 5.247748 5.211182 37 H 9.099087 8.376348 9.216766 5.630119 6.805312 38 H 10.992047 9.096544 10.832003 7.005985 8.928824 39 H 9.429555 7.383464 9.446980 5.001401 8.073485 40 H 7.129117 6.497458 7.548162 2.760959 5.623667 41 H 3.366815 5.165663 4.088541 3.167177 4.521381 42 H 3.386801 7.828450 4.644986 6.929805 6.061182 43 H 2.135331 7.911430 3.972758 6.557247 4.569996 44 H 2.816140 5.159382 2.707789 3.629722 2.568566 45 H 4.111730 4.597310 3.801687 2.534831 3.068128 46 H 4.260597 7.379327 6.166084 2.657915 3.061179 47 H 4.436043 8.580365 6.760006 3.902061 2.514669 48 H 3.080694 7.836349 5.637042 3.751637 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727220 2.458531 0.000000 39 H 6.290396 4.956415 4.301634 0.000000 40 H 4.745893 4.297046 4.956070 2.473172 0.000000 41 H 8.223272 8.795582 10.074078 7.347560 5.466930 42 H 11.094007 12.212368 13.883358 11.584440 9.516824 43 H 9.714096 11.119714 13.085304 11.536934 9.243435 44 H 5.988602 7.000910 8.948068 8.245534 6.077312 45 H 4.831466 5.443127 7.240889 6.601222 4.560238 46 H 5.819980 6.901552 8.477854 6.381168 4.040656 47 H 5.394337 7.007757 8.907602 7.552386 5.154179 48 H 6.715031 8.126545 9.938002 8.087102 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519674 0.000000 44 H 4.468550 5.976003 4.531982 0.000000 45 H 4.538893 7.175215 6.084289 1.772635 0.000000 46 H 3.518163 6.439700 6.086256 4.761938 4.406860 47 H 4.912610 6.913834 6.011013 4.912803 4.850445 48 H 3.563313 5.176629 4.579717 4.426501 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510522849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085990692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2263 857. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 0.000001296 0.000000171 2 9 0.000000265 0.000000985 0.000000607 3 9 -0.000001061 0.000000277 -0.000000144 4 8 -0.000000558 -0.000000347 0.000000539 5 7 0.000000543 -0.000000357 0.000000682 6 7 0.000001345 -0.000000607 -0.000001419 7 7 0.000001964 -0.000000801 0.000001031 8 7 0.000000330 -0.000000042 -0.000000190 9 7 0.000000109 -0.000002887 -0.000001442 10 6 0.000002199 -0.000000643 0.000000886 11 6 0.000001673 -0.000000357 0.000000044 12 6 -0.000000762 0.000000168 0.000001076 13 6 -0.000000100 0.000000122 -0.000001178 14 6 -0.000001226 0.000001318 0.000000745 15 6 -0.000000539 0.000001307 0.000000069 16 6 -0.000000977 0.000000457 -0.000000095 17 6 0.000000112 0.000000932 -0.000000060 18 6 -0.000000088 -0.000000018 0.000000268 19 6 -0.000000813 -0.000002286 -0.000001495 20 6 0.000000671 -0.000000618 -0.000000359 21 6 0.000000089 -0.000000737 -0.000000538 22 6 0.000000874 -0.000001436 -0.000000539 23 6 -0.000000289 -0.000001450 -0.000001641 24 6 0.000000132 -0.000001987 -0.000000158 25 6 -0.000001242 -0.000000408 -0.000000658 26 6 -0.000000775 0.000000539 0.000000812 27 6 -0.000000893 0.000000081 0.000000127 28 6 0.000000413 0.000000314 -0.000000108 29 6 -0.000000650 0.000001171 0.000000373 30 6 -0.000000510 0.000001621 0.000001190 31 6 0.000000128 0.000001755 0.000001042 32 1 0.000001498 -0.000001539 -0.000000305 33 1 0.000000684 0.000000101 0.000000522 34 1 0.000000364 0.000000063 -0.000000190 35 1 -0.000000202 0.000001446 0.000000759 36 1 0.000000293 0.000000870 0.000000257 37 1 0.000000585 -0.000000532 -0.000000138 38 1 0.000000504 -0.000001551 -0.000000660 39 1 -0.000000953 -0.000001815 -0.000001335 40 1 -0.000000812 -0.000000905 -0.000000809 41 1 -0.000000506 -0.000000484 -0.000000526 42 1 -0.000000571 0.000001309 0.000000336 43 1 0.000000294 0.000001810 0.000000966 44 1 0.000001268 0.000000711 0.000000900 45 1 0.000001241 -0.000000046 0.000000315 46 1 -0.000001501 0.000000416 -0.000000313 47 1 -0.000001532 0.000001398 0.000000191 48 1 -0.000001253 0.000001384 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000000939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001660 RMS 0.000000357 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 2.20D-10 DEPred=-9.22D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00253 0.00295 0.00459 0.00496 Eigenvalues --- 0.00647 0.00851 0.01127 0.01313 0.01582 Eigenvalues --- 0.01682 0.01830 0.01850 0.01974 0.02007 Eigenvalues --- 0.02073 0.02118 0.02140 0.02159 0.02200 Eigenvalues --- 0.02205 0.02213 0.02219 0.02221 0.02246 Eigenvalues --- 0.02269 0.02294 0.02308 0.02355 0.02532 Eigenvalues --- 0.02566 0.02875 0.03242 0.04217 0.04518 Eigenvalues --- 0.04601 0.04926 0.05028 0.05397 0.05529 Eigenvalues --- 0.05791 0.05914 0.06352 0.06867 0.07371 Eigenvalues --- 0.07803 0.08479 0.08662 0.09235 0.11772 Eigenvalues --- 0.13154 0.13985 0.14499 0.14994 0.15309 Eigenvalues --- 0.15710 0.15957 0.15990 0.16000 0.16001 Eigenvalues --- 0.16017 0.16043 0.16059 0.16412 0.17320 Eigenvalues --- 0.18070 0.18632 0.19379 0.20903 0.21912 Eigenvalues --- 0.21923 0.22327 0.22880 0.23249 0.23440 Eigenvalues --- 0.24147 0.24262 0.24531 0.24693 0.24969 Eigenvalues --- 0.25062 0.25559 0.25607 0.26070 0.27598 Eigenvalues --- 0.28655 0.29593 0.29944 0.30802 0.31822 Eigenvalues --- 0.32976 0.33411 0.33849 0.34257 0.34544 Eigenvalues --- 0.34602 0.34806 0.34884 0.35400 0.35458 Eigenvalues --- 0.35491 0.35552 0.35570 0.35592 0.35694 Eigenvalues --- 0.35801 0.35943 0.36170 0.36793 0.37120 Eigenvalues --- 0.37291 0.38160 0.39683 0.40717 0.42727 Eigenvalues --- 0.43381 0.43602 0.44411 0.45466 0.45941 Eigenvalues --- 0.46593 0.47171 0.47357 0.47772 0.48127 Eigenvalues --- 0.48390 0.49024 0.50055 0.50611 0.51286 Eigenvalues --- 0.52374 0.53192 0.53873 0.55584 0.59724 Eigenvalues --- 0.63858 0.67090 1.28019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-6.79975337D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05746 0.81170 0.01389 0.10485 0.01210 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.317845D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991764 7.925948 6.672880 2 9 0 -2.016729 10.808387 2.836417 3 9 0 2.401839 9.484256 -0.008819 4 8 0 1.073544 8.395179 4.459981 5 7 0 1.118799 11.162727 5.088450 6 7 0 2.141133 10.899699 5.933408 7 7 0 2.716630 12.529620 4.474702 8 7 0 -0.509362 7.358213 6.484857 9 7 0 3.786686 4.284861 11.984555 10 6 0 3.070467 11.743881 5.526149 11 6 0 1.482715 12.129599 4.227288 12 6 0 -0.105874 10.394596 5.141457 13 6 0 -0.065424 9.168565 4.188091 14 6 0 -1.363910 8.315545 4.368357 15 6 0 -1.368321 7.099401 3.430984 16 6 0 -1.496644 7.856809 5.797015 17 6 0 -2.208049 7.236927 8.038224 18 6 0 -0.889389 7.009064 7.764263 19 6 0 2.996926 4.748061 11.272884 20 6 0 0.111145 6.432784 8.681738 21 6 0 -0.107155 6.404041 10.064316 22 6 0 0.833377 5.849622 10.917479 23 6 0 2.017883 5.320614 10.392514 24 6 0 2.251806 5.352537 9.013688 25 6 0 1.302032 5.905760 8.169085 26 6 0 0.056819 9.654383 2.746429 27 6 0 1.182315 9.332435 1.990230 28 6 0 1.304651 9.809488 0.695287 29 6 0 0.340834 10.608765 0.103118 30 6 0 -0.787646 10.936448 0.846317 31 6 0 -0.908123 10.458272 2.139710 32 1 0 4.035985 11.799245 6.008440 33 1 0 0.825731 12.505560 3.456210 34 1 0 0.919312 7.960268 5.317115 35 1 0 -2.220492 8.950652 4.131633 36 1 0 -2.756243 7.023410 8.943600 37 1 0 -1.010058 6.833104 10.484824 38 1 0 0.659235 5.832708 11.987170 39 1 0 3.171021 4.943641 8.610110 40 1 0 1.477353 5.927341 7.100008 41 1 0 1.958704 8.715598 2.422268 42 1 0 0.471858 10.964780 -0.911441 43 1 0 -1.573585 11.558399 0.434857 44 1 0 -0.944848 11.045781 4.893646 45 1 0 -0.215950 10.058799 6.173026 46 1 0 -0.485724 6.482546 3.612147 47 1 0 -2.261926 6.493589 3.598121 48 1 0 -1.360945 7.421098 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896692 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652292 4.243739 4.787549 0.000000 5 N 5.466615 3.876693 5.517754 2.838370 0.000000 6 N 5.978013 5.185317 6.114042 3.095699 1.352148 7 N 7.655817 5.296348 5.429116 4.448994 2.190467 8 N 2.553428 5.242802 7.427178 2.771464 4.367515 9 N 9.349801 12.646124 13.145057 8.993057 10.098461 10 C 7.255497 5.830041 6.015716 4.042056 2.082865 11 C 6.608522 3.990769 5.078113 3.763968 1.344945 12 C 4.094855 3.022549 5.800231 2.419319 1.446603 13 C 4.035063 2.885071 4.878637 1.403316 2.487914 14 C 2.848249 2.997879 5.891215 2.440475 3.845625 15 C 3.718688 3.811893 5.633283 2.949674 5.044163 16 C 1.734157 4.212771 7.180144 2.946756 4.274541 17 C 1.718465 6.312743 9.542350 4.991415 5.931356 18 C 2.540034 6.323719 8.796566 4.085671 5.333452 19 C 8.192887 11.534221 12.249999 7.963449 9.106180 20 C 3.986614 7.605362 9.491288 4.753992 6.024902 21 C 4.705210 8.676823 10.828242 6.063600 6.993375 22 C 6.079429 9.900304 11.621301 6.945274 7.892283 23 C 6.761656 10.172922 11.210310 6.748308 7.941770 24 C 6.292602 9.281453 9.924679 5.601984 7.102781 25 C 4.975587 7.967890 8.994072 4.472904 6.095866 26 C 5.262923 2.374748 3.622078 2.357029 2.981270 27 C 6.428713 3.623307 2.346590 2.643852 3.599025 28 C 7.598587 4.076004 1.343637 4.028226 4.600618 29 C 7.839993 3.615090 2.350487 4.941567 5.075987 30 C 6.918821 2.342551 3.607344 4.793813 4.656332 31 C 5.594985 1.355356 4.064570 3.683343 3.646881 32 H 8.051904 6.904989 6.651092 4.770896 3.124341 33 H 6.774443 3.368103 4.859920 4.238419 2.133845 34 H 4.139539 4.783930 5.734631 0.973454 3.216804 35 H 2.846544 2.273826 6.228485 3.356641 4.118209 36 H 2.454835 7.222923 10.621081 6.054078 6.856535 37 H 4.433100 8.678386 11.348400 6.563551 7.238682 38 H 6.778874 10.754276 12.659946 7.962191 8.729985 39 H 7.115260 9.728490 9.772142 5.791036 7.435773 40 H 4.914252 7.362841 8.002608 3.636349 5.619981 41 H 6.572548 4.511692 2.587931 2.244650 3.715160 42 H 8.874294 4.501552 2.594514 5.984735 6.037915 43 H 7.356553 2.554680 4.505875 5.763235 5.390865 44 H 4.133871 2.331839 6.137820 3.359712 2.076118 45 H 3.536106 3.864925 6.737813 2.713844 2.043653 46 H 4.210906 4.653884 5.519028 2.609273 5.163144 47 H 3.469649 4.388371 6.610961 3.934998 5.954094 48 H 4.613216 3.479312 4.914867 3.342472 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457728 6.418037 0.000000 9 N 9.114840 11.203525 7.625497 0.000000 10 C 1.319911 1.359459 5.741809 9.892469 0.000000 11 C 2.203863 1.320521 5.641907 11.270465 2.087289 12 C 2.435438 3.601307 3.344719 9.965384 3.472420 13 C 3.303309 4.372489 2.957970 9.973673 4.272758 14 C 4.627372 5.866903 2.475139 10.039001 5.723432 15 C 5.746361 6.874842 3.182913 10.375900 6.757496 16 C 4.744598 6.429257 1.302479 8.885834 6.003432 17 C 6.063129 8.060009 2.305037 7.760481 7.381455 18 C 5.260526 7.368930 1.379567 6.862786 6.565676 19 C 8.190545 10.336658 6.483221 1.159634 9.053831 20 C 5.623833 7.852332 2.463277 5.388114 6.850042 21 C 6.506162 8.760152 3.726223 4.831174 7.694552 22 C 7.214878 9.469868 4.871030 3.508442 8.295378 23 C 7.143178 9.352994 5.080212 2.595390 8.126979 24 C 6.345974 8.504644 4.247561 3.510248 7.326828 25 C 5.535501 7.715249 2.868343 4.833077 6.648017 26 C 4.006497 4.281181 4.423664 11.317537 4.601622 27 C 4.350208 4.329979 5.192398 11.495533 4.677918 28 C 5.415365 4.865879 6.543586 12.811307 5.495199 29 C 6.108846 5.333370 7.212178 13.893675 6.176460 30 C 5.870059 5.289926 6.683887 13.756034 6.118644 31 C 4.887225 4.783461 5.352540 12.532885 5.380515 32 H 2.098875 2.150930 6.372591 9.604273 1.080692 33 H 3.231962 2.147883 6.119669 12.209824 3.147005 34 H 3.242364 4.981866 1.940928 8.135430 4.357395 35 H 5.105776 6.107527 3.316849 10.932711 6.143375 36 H 6.933337 8.957775 3.347534 7.717317 8.240896 37 H 6.868958 9.080752 4.065239 5.634846 8.084236 38 H 8.032338 10.272229 5.828227 3.489525 9.082995 39 H 6.610600 8.651887 4.887952 3.492838 7.467542 40 H 5.150331 7.212359 2.524449 5.647084 6.232750 41 H 4.139045 4.397011 4.943529 10.696274 4.476672 42 H 7.045756 6.041379 8.287059 14.896849 6.985867 43 H 6.668364 5.972400 7.441548 14.663983 6.893684 44 H 3.259713 3.972872 4.039772 10.880186 4.124338 45 H 2.514035 4.193958 2.734318 9.117748 3.749465 46 H 5.639138 6.896823 3.003301 9.653006 6.632612 47 H 6.652391 7.873251 3.486015 10.573385 7.727695 48 H 6.077913 6.861589 4.185713 11.333309 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761322 2.550058 1.564035 0.000000 15 C 5.836557 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967214 2.521454 1.506361 2.487617 17 C 7.216870 4.772973 4.810986 3.917131 4.685159 18 C 6.660101 4.353715 4.258094 3.669366 4.360602 19 C 10.316024 8.894106 8.894556 8.911584 9.277908 20 C 7.360505 5.317579 5.263890 4.932123 5.495782 21 C 8.329502 6.337119 6.494178 6.138178 6.787868 22 C 9.198827 7.409549 7.556976 7.334838 7.902976 23 C 9.201015 7.604553 7.592216 7.529714 7.943132 24 C 8.332448 6.780501 6.574040 6.590290 6.879203 25 C 7.369300 5.594496 5.325800 5.230664 5.568228 26 C 3.217580 2.512080 1.526222 2.538032 3.004592 27 C 3.594273 3.566210 2.532647 3.629437 3.683470 28 C 4.229616 4.701102 3.806255 4.779595 4.687579 29 C 4.541542 5.062635 4.350429 5.133933 5.129477 30 C 4.243714 4.382538 3.848957 4.427864 4.662684 31 C 3.587119 3.107755 2.563075 3.125042 3.627835 32 H 3.130627 4.458665 5.201510 6.632112 7.611724 33 H 1.080525 2.857291 3.530629 4.814849 5.834472 34 H 4.346087 2.647228 1.924676 2.497892 3.087368 35 H 4.881455 2.752513 2.166793 1.092306 2.155049 36 H 8.141593 5.731112 5.870013 4.953893 5.685159 37 H 8.568753 6.484855 6.782002 6.303492 7.067950 38 H 10.027200 8.261962 8.513443 8.264618 8.883908 39 H 8.584724 7.244481 6.919451 7.065961 7.216388 40 H 6.835243 5.128245 4.622224 4.608493 4.788875 41 H 3.891024 3.804670 2.724043 3.871314 3.833888 42 H 5.365182 6.107083 5.433258 6.185851 6.097874 43 H 4.904057 5.065639 4.698152 5.102205 5.376019 44 H 2.740759 1.090564 2.189780 2.811714 4.229968 45 H 3.310525 1.090418 2.180629 2.759272 4.195806 46 H 6.011851 4.217489 2.779039 2.168628 1.091927 47 H 6.795793 4.716811 3.511151 2.172376 1.092462 48 H 5.800209 4.242994 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400001 22 C 5.973019 4.411915 3.775580 2.453710 2.420792 23 C 6.316865 5.203213 4.267411 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155225 3.756301 2.486662 3.721088 1.399563 26 C 3.866600 6.243141 5.750799 10.267262 6.753484 27 C 4.883227 7.243200 6.559686 10.510802 7.371002 28 C 6.139043 8.536736 7.913698 11.847675 8.752714 29 C 6.585594 8.990662 8.553622 12.890552 9.543809 30 C 5.873352 8.211426 7.955669 12.701670 9.082106 31 C 4.526572 6.845388 6.597953 11.457346 7.748652 32 H 6.796873 7.995169 7.091407 8.860768 7.165877 33 H 5.699445 7.612960 7.191135 11.224672 8.043344 34 H 2.465330 4.208092 3.188217 7.078555 3.782464 35 H 2.119893 4.265965 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822892 2.753925 2.728914 4.585233 2.160664 38 H 6.860235 5.078122 4.649193 2.674222 3.403876 39 H 6.179575 5.875424 4.633396 2.675617 3.403750 40 H 3.776943 4.022120 2.685671 4.594855 2.150317 41 H 4.905698 7.147536 6.289739 9.754622 6.914166 42 H 7.651005 10.058593 9.631642 13.909757 10.615941 43 H 6.516167 8.768629 8.653599 13.591656 9.855014 44 H 3.360074 5.098178 4.953646 9.792525 6.061725 45 H 2.574941 3.925606 3.505202 8.033372 4.421382 46 H 2.772041 4.808914 4.204788 8.592100 5.104850 47 H 2.697992 4.502218 4.416595 9.465959 5.610555 48 H 3.440248 5.717160 5.413435 10.251443 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008938 9.046840 9.004995 7.912167 6.708795 27 C 8.684992 9.588927 9.348329 8.143240 7.066448 28 C 10.068216 10.972505 10.709570 9.484583 8.431890 29 C 10.821546 11.825500 11.689683 10.520361 9.386266 30 C 10.294527 11.398764 11.425342 10.350086 9.126747 31 C 8.937434 10.065869 10.152133 9.127171 7.871691 32 H 7.919846 8.351849 8.078706 7.333134 6.846609 33 H 9.042448 9.998605 10.057682 9.169786 8.123756 34 H 5.100137 5.985507 5.825316 4.715979 3.535705 35 H 6.793242 8.061650 8.386872 7.535406 6.162837 36 H 2.942327 4.261378 5.271730 5.279894 4.280024 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246937 9.035972 8.663385 7.405600 6.430577 42 H 11.899699 12.892591 12.728951 11.540090 10.427791 43 H 11.020177 12.176575 12.286722 11.258006 10.001989 44 H 6.998808 8.151609 8.473067 7.720516 6.495906 45 H 5.339591 6.428693 6.726402 6.025619 4.851418 46 H 6.463742 7.450403 7.320622 6.160166 4.928939 47 H 6.816358 7.972992 8.115196 7.141719 5.825895 48 H 7.845060 8.947109 8.939465 7.825705 6.543565 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574488 5.511316 6.296739 7.067122 7.117538 33 H 3.037141 3.513542 3.888556 3.882806 3.446250 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756841 4.038621 4.997271 5.053579 4.097528 36 H 7.296593 8.318244 9.606652 10.029994 9.206152 37 H 8.305456 9.122022 10.490557 11.129256 10.477963 38 H 10.017954 10.604741 11.989078 12.811823 12.339377 39 H 8.140767 8.187751 9.476509 10.605305 10.576448 40 H 5.904440 6.147483 7.491419 8.494932 8.326465 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920862 4.979269 4.051855 45 H 3.461145 4.469736 5.690344 6.120151 5.428713 46 H 3.332321 3.678971 4.773055 5.479248 5.251496 47 H 4.011555 4.744170 5.669401 5.993670 5.430002 48 H 2.669585 3.206078 3.958823 4.274829 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419462 0.000000 33 H 2.988446 4.161548 0.000000 34 H 4.435701 4.992928 4.912372 0.000000 35 H 2.821877 7.126036 4.730015 3.499228 0.000000 36 H 7.842624 8.806709 8.543767 5.247742 5.211172 37 H 9.099075 8.376343 9.216739 5.630114 6.805306 38 H 10.992040 9.096550 10.831987 7.005983 8.928822 39 H 9.429562 7.383505 9.446993 5.001405 8.073494 40 H 7.129123 6.497490 7.548168 2.760962 5.623674 41 H 3.366816 5.165715 4.088579 3.167175 4.521379 42 H 3.386801 7.828416 4.644956 6.929806 6.061193 43 H 2.135332 7.911391 3.972708 6.557250 4.570010 44 H 2.816146 5.159377 2.707790 3.629712 2.568559 45 H 4.111730 4.597303 3.801687 2.534805 3.068137 46 H 4.260620 7.379388 6.166111 2.657951 3.061181 47 H 4.436041 8.580403 6.759997 3.902097 2.514659 48 H 3.080700 7.836366 5.637034 3.751646 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745896 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795575 10.074078 7.347568 5.466931 42 H 11.094002 12.212357 13.883352 11.584452 9.516834 43 H 9.714089 11.119704 13.085296 11.536944 9.243445 44 H 5.988552 7.000869 8.948034 8.245520 6.077296 45 H 4.831434 5.443098 7.240861 6.601196 4.560210 46 H 5.819981 6.901558 8.477868 6.381195 4.040681 47 H 5.394368 7.007790 8.907643 7.552436 5.154227 48 H 6.715042 8.126553 9.938014 8.087119 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976007 4.531985 0.000000 45 H 4.538888 7.175204 6.084288 1.772636 0.000000 46 H 3.518176 6.439738 6.086288 4.761948 4.406866 47 H 4.912604 6.913846 6.011020 4.912792 4.850451 48 H 3.563290 5.176648 4.579739 4.426499 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512110222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5087577977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000020 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000001134 0.000000751 2 9 0.000000318 0.000001613 0.000001076 3 9 -0.000000932 0.000000249 -0.000000318 4 8 -0.000000333 0.000000007 -0.000000164 5 7 0.000001013 -0.000000438 0.000000320 6 7 0.000001067 -0.000000887 0.000000150 7 7 0.000001408 -0.000000897 0.000000074 8 7 -0.000000329 0.000000128 -0.000000076 9 7 -0.000000348 -0.000002738 -0.000001732 10 6 0.000001369 -0.000001071 -0.000000075 11 6 0.000001237 -0.000000167 0.000000665 12 6 0.000000938 0.000000283 0.000000368 13 6 0.000000036 0.000000487 0.000000387 14 6 -0.000000196 0.000000915 0.000000314 15 6 -0.000001206 0.000001115 0.000000168 16 6 -0.000000185 0.000000735 0.000000424 17 6 0.000000038 0.000000562 0.000000374 18 6 -0.000000019 0.000000077 -0.000000071 19 6 -0.000000073 -0.000002302 -0.000001395 20 6 -0.000000177 -0.000000506 -0.000000356 21 6 0.000000284 -0.000000822 -0.000000320 22 6 0.000000129 -0.000001275 -0.000000746 23 6 -0.000000166 -0.000001744 -0.000000934 24 6 -0.000000624 -0.000001477 -0.000001184 25 6 -0.000000316 -0.000000973 -0.000000769 26 6 -0.000000094 0.000000635 0.000000190 27 6 -0.000000442 0.000000327 -0.000000105 28 6 -0.000000754 0.000000542 0.000000103 29 6 -0.000000343 0.000001078 0.000000397 30 6 -0.000000021 0.000001378 0.000000696 31 6 -0.000000049 0.000001071 0.000000606 32 1 0.000001552 -0.000001688 -0.000000244 33 1 0.000001298 0.000000199 0.000000681 34 1 -0.000000302 -0.000000258 -0.000000259 35 1 -0.000000181 0.000001323 0.000000708 36 1 0.000000174 0.000000597 0.000000474 37 1 0.000000503 -0.000000418 0.000000030 38 1 0.000000447 -0.000001438 -0.000000621 39 1 -0.000000729 -0.000001843 -0.000001409 40 1 -0.000000693 -0.000000818 -0.000000787 41 1 -0.000000706 -0.000000001 -0.000000346 42 1 -0.000000514 0.000001207 0.000000481 43 1 0.000000028 0.000001833 0.000001082 44 1 0.000000858 0.000000605 0.000000790 45 1 0.000000835 0.000000119 0.000000430 46 1 -0.000001305 0.000000767 -0.000000202 47 1 -0.000001297 0.000001458 0.000000211 48 1 -0.000001200 0.000001319 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002738 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000159 RMS 0.000000047 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 57 58 DE= -2.01D-10 DEPred=-1.32D-10 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00028 0.00104 0.00132 0.00287 Eigenvalues --- 0.00484 0.00552 0.00876 0.01426 0.01479 Eigenvalues --- 0.01617 0.01759 0.01812 0.01933 0.01986 Eigenvalues --- 0.02005 0.02100 0.02120 0.02150 0.02177 Eigenvalues --- 0.02205 0.02208 0.02220 0.02224 0.02245 Eigenvalues --- 0.02257 0.02281 0.02378 0.02414 0.02447 Eigenvalues --- 0.02551 0.02887 0.03000 0.03537 0.04014 Eigenvalues --- 0.04359 0.05034 0.05173 0.05444 0.05584 Eigenvalues --- 0.05692 0.06067 0.06087 0.06572 0.06843 Eigenvalues --- 0.07072 0.07979 0.08818 0.09420 0.11852 Eigenvalues --- 0.12369 0.13714 0.14209 0.14903 0.15212 Eigenvalues --- 0.15506 0.15842 0.15893 0.15970 0.15991 Eigenvalues --- 0.16002 0.16019 0.16071 0.16279 0.16458 Eigenvalues --- 0.17357 0.18587 0.20515 0.20770 0.21657 Eigenvalues --- 0.22092 0.22259 0.22613 0.23011 0.23425 Eigenvalues --- 0.23958 0.24178 0.24486 0.24712 0.24847 Eigenvalues --- 0.24970 0.25424 0.25612 0.26851 0.27796 Eigenvalues --- 0.28012 0.28978 0.29922 0.30413 0.31603 Eigenvalues --- 0.32279 0.32730 0.33365 0.33947 0.34404 Eigenvalues --- 0.34469 0.34621 0.34918 0.35319 0.35380 Eigenvalues --- 0.35465 0.35512 0.35546 0.35578 0.35744 Eigenvalues --- 0.35862 0.36072 0.36167 0.36314 0.36985 Eigenvalues --- 0.37213 0.37922 0.40677 0.41728 0.42712 Eigenvalues --- 0.43428 0.43788 0.44066 0.45033 0.45374 Eigenvalues --- 0.46255 0.46584 0.46968 0.47652 0.47945 Eigenvalues --- 0.48113 0.48685 0.49293 0.50142 0.51048 Eigenvalues --- 0.52374 0.53414 0.53804 0.55432 0.59839 Eigenvalues --- 0.63773 0.65772 1.27160 Eigenvalue 1 is 1.31D-07 Eigenvector: D17 D19 D18 D12 D13 1 -0.37468 -0.36785 -0.32494 0.23762 0.23499 D9 D52 D50 D48 D63 1 -0.19390 0.17913 0.16965 0.15888 0.12924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.50996837D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.55437 0.06308 0.38411 0.00293 -0.00449 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.480650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991770 7.925924 6.672871 2 9 0 -2.016740 10.808369 2.836415 3 9 0 2.401837 9.484276 -0.008824 4 8 0 1.073545 8.395172 4.459972 5 7 0 1.118813 11.162711 5.088458 6 7 0 2.141142 10.899666 5.933415 7 7 0 2.716643 12.529620 4.474745 8 7 0 -0.509364 7.358210 6.484851 9 7 0 3.786687 4.284901 11.984571 10 6 0 3.070477 11.743857 5.526175 11 6 0 1.482731 12.129600 4.227318 12 6 0 -0.105865 10.394589 5.141454 13 6 0 -0.065423 9.168561 4.188087 14 6 0 -1.363912 8.315546 4.368353 15 6 0 -1.368337 7.099407 3.430974 16 6 0 -1.496647 7.856802 5.797009 17 6 0 -2.208054 7.236902 8.038213 18 6 0 -0.889392 7.009053 7.764254 19 6 0 2.996930 4.748091 11.272890 20 6 0 0.111146 6.432782 8.681731 21 6 0 -0.107147 6.404064 10.064309 22 6 0 0.833387 5.849655 10.917476 23 6 0 2.017887 5.320633 10.392514 24 6 0 2.251802 5.352532 9.013687 25 6 0 1.302028 5.905746 8.169080 26 6 0 0.056817 9.654380 2.746425 27 6 0 1.182315 9.332442 1.990225 28 6 0 1.304647 9.809498 0.695283 29 6 0 0.340825 10.608769 0.103115 30 6 0 -0.787657 10.936441 0.846314 31 6 0 -0.908132 10.458261 2.139706 32 1 0 4.035993 11.799212 6.008470 33 1 0 0.825753 12.505577 3.456243 34 1 0 0.919320 7.960273 5.317113 35 1 0 -2.220492 8.950660 4.131638 36 1 0 -2.756246 7.023375 8.943588 37 1 0 -1.010045 6.833142 10.484816 38 1 0 0.659251 5.832763 11.987169 39 1 0 3.171013 4.943624 8.610110 40 1 0 1.477344 5.927309 7.100001 41 1 0 1.958710 8.715613 2.422264 42 1 0 0.471849 10.964787 -0.911443 43 1 0 -1.573602 11.558388 0.434856 44 1 0 -0.944837 11.045780 4.893644 45 1 0 -0.215944 10.058791 6.173022 46 1 0 -0.485740 6.482551 3.612128 47 1 0 -2.261942 6.493595 3.598114 48 1 0 -1.360966 7.421107 2.387160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727228 5.419633 0.000000 4 O 4.652301 4.243738 4.787551 0.000000 5 N 5.466631 3.876719 5.517751 2.838365 0.000000 6 N 5.978021 5.185338 6.114040 3.095689 1.352147 7 N 7.655832 5.296390 5.429145 4.449006 2.190467 8 N 2.553427 5.242791 7.427184 2.771466 4.367504 9 N 9.349797 12.646113 13.145068 8.993057 10.098425 10 C 7.255506 5.830070 6.015729 4.042056 2.082863 11 C 6.608539 3.990809 5.078129 3.763976 1.344944 12 C 4.094875 3.022559 5.800224 2.419317 1.446601 13 C 4.035072 2.885070 4.878638 1.403317 2.487914 14 C 2.848250 2.997864 5.891220 2.440478 3.845624 15 C 3.718677 3.811867 5.633296 2.949683 5.044166 16 C 1.734158 4.212762 7.180150 2.946761 4.274542 17 C 1.718465 6.312740 9.542358 4.991422 5.931364 18 C 2.540033 6.323711 8.796571 4.085674 5.333446 19 C 8.192883 11.534209 12.250006 7.963446 9.106145 20 C 3.986613 7.605352 9.491292 4.753992 6.024884 21 C 4.705206 8.676803 10.828237 6.063592 6.993339 22 C 6.079424 9.900284 11.621297 6.945265 7.892242 23 C 6.761653 10.172910 11.210316 6.748306 7.941739 24 C 6.292600 9.281450 9.924693 5.601989 7.102765 25 C 4.975587 7.967889 8.994085 4.472911 6.095857 26 C 5.262930 2.374748 3.622078 2.357028 2.981278 27 C 6.428721 3.623307 2.346590 2.643852 3.599023 28 C 7.598592 4.076002 1.343638 4.028226 4.600620 29 C 7.839997 3.615091 2.350486 4.941567 5.075999 30 C 6.918822 2.342551 3.607343 4.793813 4.656352 31 C 5.594986 1.355356 4.064569 3.683342 3.646902 32 H 8.051910 6.905018 6.651107 4.770895 3.124339 33 H 6.774467 3.368154 4.859937 4.238432 2.133847 34 H 4.139551 4.783927 5.734636 0.973455 3.216783 35 H 2.846545 2.273808 6.228491 3.356642 4.118207 36 H 2.454837 7.222923 10.621089 6.054085 6.856545 37 H 4.433095 8.678358 11.348389 6.563538 7.238638 38 H 6.778867 10.754250 12.659937 7.962178 8.729934 39 H 7.115259 9.728493 9.772163 5.791046 7.435765 40 H 4.914253 7.362849 8.002631 3.636366 5.619989 41 H 6.572558 4.511691 2.587932 2.244649 3.715145 42 H 8.874298 4.501553 2.594512 5.984735 6.037926 43 H 7.356550 2.554679 4.505875 5.763235 5.390888 44 H 4.133895 2.331852 6.137810 3.359711 2.076120 45 H 3.536126 3.864929 6.737808 2.713844 2.043647 46 H 4.210897 4.653858 5.519035 2.609277 5.163142 47 H 3.469632 4.388347 6.610977 3.935005 5.954097 48 H 4.613207 3.479284 4.914885 3.342483 5.238885 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457710 6.418032 0.000000 9 N 9.114792 11.203476 7.625498 0.000000 10 C 1.319911 1.359459 5.741795 9.892414 0.000000 11 C 2.203863 1.320521 5.641902 11.270426 2.087287 12 C 2.435435 3.601307 3.344716 9.965365 3.472417 13 C 3.303305 4.372503 2.957968 9.973667 4.272762 14 C 4.627365 5.866914 2.475137 10.039001 5.723432 15 C 5.746358 6.874863 3.182919 10.375921 6.757504 16 C 4.744591 6.429263 1.302477 8.885833 6.003430 17 C 6.063128 8.060013 2.305037 7.760475 7.381454 18 C 5.260511 7.368923 1.379567 6.862783 6.565662 19 C 8.190497 10.336611 6.483220 1.159634 9.053777 20 C 5.623805 7.852310 2.463277 5.388112 6.850013 21 C 6.506115 8.760106 3.726218 4.831170 7.694501 22 C 7.214825 9.469814 4.871026 3.508437 8.295319 23 C 7.143135 9.352954 5.080212 2.595388 8.126931 24 C 6.345946 8.504627 4.247564 3.510250 7.326801 25 C 5.535481 7.715242 2.868348 4.833078 6.647999 26 C 4.006502 4.281211 4.423662 11.317534 4.601638 27 C 4.350205 4.330006 5.192401 11.495537 4.677929 28 C 5.415369 4.865916 6.543587 12.811312 5.495218 29 C 6.108859 5.333416 7.212178 13.893677 6.176488 30 C 5.870078 5.289977 6.683882 13.756031 6.118678 31 C 4.887242 4.783506 5.352533 12.532879 5.380544 32 H 2.098875 2.150929 6.372575 9.604207 1.080692 33 H 3.231963 2.147881 6.119672 12.209793 3.147003 34 H 3.242331 4.981856 1.940935 8.135426 4.357372 35 H 5.105769 6.107535 3.316845 10.932706 6.143373 36 H 6.933339 8.957780 3.347534 7.717305 8.240896 37 H 6.868905 9.080695 4.065230 5.634842 8.084176 38 H 8.032276 10.272160 5.828221 3.489519 9.082923 39 H 6.610580 8.651881 4.887958 3.492843 7.467525 40 H 5.150329 7.212375 2.524460 5.647087 6.232754 41 H 4.139027 4.397021 4.943535 10.696280 4.476667 42 H 7.045769 6.041426 8.287058 14.896852 6.985897 43 H 6.668387 5.972454 7.441541 14.663977 6.893722 44 H 3.259714 3.972870 4.039770 10.880167 4.124336 45 H 2.514028 4.193949 2.734313 9.117729 3.749456 46 H 5.639130 6.896841 3.003310 9.653036 6.632616 47 H 6.652386 7.873271 3.486020 10.573405 7.727701 48 H 6.077916 6.861619 4.185720 11.333332 6.940985 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341567 1.553605 0.000000 14 C 4.761332 2.550057 1.564035 0.000000 15 C 5.836574 3.921455 2.559728 1.535478 0.000000 16 C 5.440352 2.967220 2.521457 1.506361 2.487616 17 C 7.216877 4.772987 4.810992 3.917132 4.685155 18 C 6.660097 4.353717 4.258095 3.669365 4.360605 19 C 10.315986 8.894088 8.894549 8.911583 9.277925 20 C 7.360488 5.317572 5.263886 4.932122 5.495790 21 C 8.329463 6.337097 6.494164 6.138171 6.787874 22 C 9.198782 7.409525 7.556962 7.334832 7.902986 23 C 9.200983 7.604538 7.592210 7.529714 7.943147 24 C 8.332435 6.780496 6.574042 6.590294 6.879220 25 C 7.369295 5.594497 5.325804 5.230669 5.568242 26 C 3.217606 2.512079 1.526222 2.538031 3.004590 27 C 3.594291 3.566204 2.532648 3.629441 3.683480 28 C 4.229641 4.701097 3.806254 4.779596 4.687583 29 C 4.541577 5.062634 4.350429 5.133932 5.129474 30 C 4.243757 4.382541 3.848957 4.427857 4.662670 31 C 3.587160 3.107761 2.563075 3.125033 3.627819 32 H 3.130625 4.458662 5.201512 6.632111 7.611730 33 H 1.080526 2.857292 3.530647 4.814867 5.834496 34 H 4.346076 2.647217 1.924676 2.497901 3.087391 35 H 4.881462 2.752509 2.166793 1.092306 2.155049 36 H 8.141601 5.731128 5.870021 4.953895 5.685155 37 H 8.568704 6.484826 6.781982 6.303480 7.067952 38 H 10.027142 8.261929 8.513423 8.264608 8.883916 39 H 8.584720 7.244483 6.919458 7.065968 7.216408 40 H 6.835258 5.128260 4.622238 4.608504 4.788891 41 H 3.891026 3.804658 2.724042 3.871322 3.833909 42 H 5.365215 6.107081 5.433259 6.185851 6.097871 43 H 4.904102 5.065643 4.698151 5.102195 5.376000 44 H 2.740756 1.090565 2.189779 2.811713 4.229967 45 H 3.310515 1.090418 2.180627 2.759269 4.195807 46 H 6.011863 4.217486 2.779036 2.168624 1.091927 47 H 6.795810 4.716813 3.511155 2.172379 1.092462 48 H 5.800233 4.242996 2.824069 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735735 6.614316 5.703155 0.000000 20 C 3.596450 2.537600 1.474763 4.228480 0.000000 21 C 4.717098 3.035209 2.503632 3.719974 1.400000 22 C 5.973013 4.411913 3.775577 2.453708 2.420790 23 C 6.316864 5.203210 4.267409 1.435755 2.792726 24 C 5.537983 4.938898 3.764604 2.454499 2.420649 25 C 4.155228 3.756298 2.486663 3.721088 1.399564 26 C 3.866601 6.243146 5.750799 10.267257 6.753481 27 C 4.883232 7.243207 6.559689 10.510802 7.371002 28 C 6.139045 8.536740 7.913700 11.847676 8.752714 29 C 6.585595 8.990665 8.553622 12.890552 9.543808 30 C 5.873349 8.211427 7.955666 12.701664 9.082100 31 C 4.526567 6.845388 6.597949 11.457339 7.748645 32 H 6.796868 7.995164 7.091390 8.860704 7.165843 33 H 5.699460 7.612974 7.191138 11.224642 8.043334 34 H 2.465340 4.208101 3.188222 7.078549 3.782463 35 H 2.119891 4.265964 4.328691 9.791862 5.699087 36 H 3.490293 1.079728 2.208207 6.610719 2.939270 37 H 4.822882 2.753927 2.728911 4.585231 2.160664 38 H 6.860226 5.078119 4.649189 2.674220 3.403874 39 H 6.179579 5.875419 4.633396 2.675619 3.403749 40 H 3.776951 4.022118 2.685673 4.594856 2.150318 41 H 4.905707 7.147544 6.289745 9.754625 6.914169 42 H 7.651005 10.058596 9.631642 13.909757 10.615939 43 H 6.516160 8.768626 8.653593 13.591648 9.855007 44 H 3.360080 5.098194 4.953649 9.792507 6.061720 45 H 2.574945 3.925621 3.505204 8.033353 4.421374 46 H 2.772040 4.808912 4.204794 8.592126 5.104863 47 H 2.697990 4.502209 4.416596 9.465976 5.610562 48 H 3.440249 5.717157 5.413438 10.251462 6.539535 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788219 2.425581 1.398892 0.000000 25 C 2.413709 2.788629 2.408002 1.386174 0.000000 26 C 8.008925 9.046827 9.004990 7.912170 6.708800 27 C 8.684984 9.588919 9.348329 8.143249 7.066457 28 C 10.068207 10.972496 10.709571 9.484593 8.431899 29 C 10.821535 11.825489 11.689682 10.520369 9.386273 30 C 10.294512 11.398749 11.425337 10.350089 9.126751 31 C 8.937418 10.065853 10.152126 9.127172 7.871693 32 H 7.919789 8.351781 8.078650 7.333100 6.846586 33 H 9.042418 9.998568 10.057658 9.169780 8.123758 34 H 5.100127 5.985496 5.825311 4.715982 3.535712 35 H 6.793230 8.061638 8.386866 7.535406 6.162839 36 H 2.942327 4.261376 5.271723 5.279884 4.280017 37 H 1.084508 2.133702 3.385938 3.872476 3.401232 38 H 2.147356 1.083905 2.156639 3.407115 3.872505 39 H 3.872197 3.407246 2.156108 1.083987 2.147857 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246931 9.035967 8.663387 7.405611 6.430589 42 H 11.899688 12.892580 12.728950 11.540098 10.427799 43 H 11.020160 12.176558 12.286714 11.258007 10.001991 44 H 6.998788 8.151585 8.473052 7.720513 6.495908 45 H 5.339568 6.428668 6.726386 6.025615 4.851420 46 H 6.463756 7.450421 7.320645 6.160188 4.928958 47 H 6.816365 7.973003 8.115211 7.141732 5.825905 48 H 7.845066 8.947119 8.939482 7.825724 6.543581 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381291 1.390391 0.000000 31 C 1.394797 2.379030 2.720963 2.393794 1.384208 32 H 5.574503 5.511327 6.296759 7.067152 7.117572 33 H 3.037174 3.513564 3.888584 3.882847 3.446303 34 H 3.197241 3.608351 4.992937 5.876646 5.635547 35 H 2.756841 4.038626 4.997273 5.053580 4.097523 36 H 7.296599 8.318252 9.606657 10.029999 9.206154 37 H 8.305437 9.122007 10.490540 11.129237 10.477940 38 H 10.017936 10.604727 11.989063 12.811806 12.339357 39 H 8.140777 8.187766 9.476526 10.605320 10.576458 40 H 5.904455 6.147502 7.491437 8.494949 8.326478 41 H 2.145591 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162605 1.083432 44 H 2.747700 3.986244 4.920854 4.979265 4.051856 45 H 3.461144 4.469732 5.690340 6.120150 5.428714 46 H 3.332313 3.678974 4.773054 5.479239 5.251478 47 H 4.011556 4.744182 5.669409 5.993670 5.429991 48 H 2.669586 3.206094 3.958832 4.274827 3.880782 31 32 33 34 35 31 C 0.000000 32 H 6.419490 0.000000 33 H 2.988499 4.161546 0.000000 34 H 4.435701 4.992903 4.912371 0.000000 35 H 2.821869 7.126033 4.730032 3.499233 0.000000 36 H 7.842626 8.806705 8.543782 5.247750 5.211173 37 H 9.099051 8.376277 9.216698 5.630100 6.805287 38 H 10.992018 9.096469 10.831938 7.005967 8.928805 39 H 9.429569 7.383482 9.446996 5.001412 8.073498 40 H 7.129134 6.497489 7.548189 2.760982 5.623684 41 H 3.366815 5.165710 4.088586 3.167179 4.521386 42 H 3.386802 7.828448 4.644993 6.929809 6.061194 43 H 2.135332 7.911431 3.972763 6.557250 4.570001 44 H 2.816150 5.159376 2.707789 3.629705 2.568555 45 H 4.111732 4.597294 3.801682 2.534795 3.068129 46 H 4.260600 7.379391 6.166130 2.657974 3.061179 47 H 4.436027 8.580407 6.760024 3.902118 2.514664 48 H 3.080682 7.836381 5.637066 3.751670 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336833 0.000000 38 H 4.727215 2.458530 0.000000 39 H 6.290387 4.956414 4.301632 0.000000 40 H 4.745889 4.297046 4.956069 2.473172 0.000000 41 H 8.223269 8.795564 10.074067 7.347586 5.466953 42 H 11.094006 12.212339 13.883335 11.584467 9.516851 43 H 9.714088 11.119678 13.085272 11.536952 9.243456 44 H 5.988571 7.000840 8.948002 8.245522 6.077311 45 H 4.831452 5.443067 7.240828 6.601198 4.560226 46 H 5.819979 6.901568 8.477885 6.381220 4.040700 47 H 5.394358 7.007795 8.907654 7.552451 5.154236 48 H 6.715039 8.126554 9.938022 8.087142 5.700729 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519673 0.000000 44 H 4.468555 5.976002 4.531987 0.000000 45 H 4.538880 7.175203 6.084289 1.772636 0.000000 46 H 3.518192 6.439729 6.086265 4.761943 4.406865 47 H 4.912626 6.913847 6.011002 4.912794 4.850452 48 H 3.563317 5.176646 4.579716 4.426498 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774106 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322643 0.0729778 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507889057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083357677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000044 -0.000004 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000037 0.000001335 0.000000396 2 9 0.000000434 0.000001681 0.000000874 3 9 -0.000001076 0.000000123 -0.000000050 4 8 -0.000000673 -0.000000378 0.000000361 5 7 0.000000654 0.000000214 -0.000000556 6 7 0.000001682 -0.000000414 0.000000283 7 7 0.000000960 -0.000002287 -0.000000005 8 7 0.000000717 -0.000000194 0.000000727 9 7 0.000000313 -0.000003117 -0.000001452 10 6 0.000002453 -0.000000762 0.000000800 11 6 0.000001495 0.000001101 -0.000000540 12 6 -0.000000589 0.000000051 0.000001272 13 6 0.000000262 -0.000000095 -0.000000479 14 6 -0.000001703 0.000001026 0.000000552 15 6 -0.000000574 0.000001350 -0.000000101 16 6 -0.000000639 0.000001135 -0.000000254 17 6 0.000000427 0.000000683 0.000000559 18 6 -0.000000215 0.000000095 -0.000000122 19 6 -0.000000121 -0.000002346 -0.000001116 20 6 0.000000037 -0.000000571 -0.000000765 21 6 -0.000000371 -0.000000447 -0.000000196 22 6 -0.000000310 -0.000001265 0.000000287 23 6 -0.000000365 -0.000001541 -0.000001742 24 6 0.000000451 -0.000001856 -0.000001305 25 6 -0.000001124 -0.000000600 -0.000000961 26 6 -0.000000652 0.000000800 0.000000468 27 6 -0.000000624 0.000000538 -0.000000017 28 6 0.000000529 0.000000522 -0.000000596 29 6 -0.000001026 0.000000945 0.000000673 30 6 -0.000000561 0.000001535 0.000001148 31 6 0.000000292 0.000001787 0.000000451 32 1 0.000001433 -0.000001734 -0.000000176 33 1 0.000000947 -0.000000127 0.000001006 34 1 -0.000000290 -0.000000405 -0.000000785 35 1 0.000000181 0.000001061 0.000000708 36 1 0.000000189 0.000000686 0.000000214 37 1 0.000000808 -0.000000715 -0.000000187 38 1 0.000000495 -0.000001598 -0.000000514 39 1 -0.000000717 -0.000001784 -0.000001323 40 1 -0.000000746 -0.000000765 -0.000000603 41 1 -0.000000404 -0.000000372 -0.000000405 42 1 -0.000000493 0.000001241 0.000000363 43 1 0.000000308 0.000001713 0.000001078 44 1 0.000001476 0.000000609 0.000000777 45 1 0.000000337 -0.000000285 0.000000699 46 1 -0.000001051 0.000000233 -0.000000229 47 1 -0.000001183 0.000001800 0.000000322 48 1 -0.000001335 0.000001393 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000000953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001219 RMS 0.000000335 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 1.17D-10 DEPred=-5.48D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00122 0.00189 0.00297 0.00361 Eigenvalues --- 0.00573 0.00825 0.00845 0.01200 0.01406 Eigenvalues --- 0.01653 0.01665 0.01786 0.01899 0.02012 Eigenvalues --- 0.02046 0.02106 0.02132 0.02149 0.02159 Eigenvalues --- 0.02189 0.02215 0.02218 0.02225 0.02245 Eigenvalues --- 0.02259 0.02318 0.02339 0.02368 0.02502 Eigenvalues --- 0.02517 0.02599 0.03162 0.04287 0.04433 Eigenvalues --- 0.04638 0.05091 0.05318 0.05417 0.05598 Eigenvalues --- 0.05743 0.05984 0.06272 0.06482 0.07220 Eigenvalues --- 0.07601 0.08462 0.08632 0.09335 0.12266 Eigenvalues --- 0.12602 0.13552 0.14359 0.14993 0.15298 Eigenvalues --- 0.15505 0.15751 0.15938 0.15987 0.15995 Eigenvalues --- 0.16003 0.16021 0.16046 0.16303 0.16694 Eigenvalues --- 0.17089 0.17886 0.20044 0.20580 0.21812 Eigenvalues --- 0.21903 0.22343 0.22538 0.22933 0.23314 Eigenvalues --- 0.23466 0.23996 0.24300 0.24655 0.24864 Eigenvalues --- 0.24892 0.25183 0.25422 0.25807 0.27129 Eigenvalues --- 0.28754 0.29425 0.30056 0.30876 0.32305 Eigenvalues --- 0.32724 0.33019 0.33694 0.34272 0.34484 Eigenvalues --- 0.34512 0.34738 0.34858 0.35075 0.35228 Eigenvalues --- 0.35415 0.35510 0.35543 0.35573 0.35621 Eigenvalues --- 0.35633 0.35789 0.35967 0.36255 0.36699 Eigenvalues --- 0.37553 0.38094 0.40035 0.40480 0.41771 Eigenvalues --- 0.43107 0.43569 0.43775 0.45003 0.45643 Eigenvalues --- 0.46225 0.46681 0.46953 0.47536 0.47940 Eigenvalues --- 0.48416 0.48604 0.49295 0.49575 0.50234 Eigenvalues --- 0.52446 0.53061 0.53984 0.55210 0.59334 Eigenvalues --- 0.63976 0.65558 1.26955 Eigenvalue 1 is 2.39D-07 Eigenvector: D19 D18 D73 D75 D17 1 0.31092 0.30410 -0.25601 -0.23566 0.23497 D74 D76 D51 D53 D6 1 -0.23255 -0.21219 0.18723 0.18494 0.16650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-6.09130872D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01911 0.48933 0.09175 0.39649 0.00332 Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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2.04157 D51 -1.06664 0.00000 0.00001 0.00000 0.00001 -1.06664 D52 -2.13258 0.00000 0.00001 0.00000 0.00001 -2.13257 D53 1.04241 0.00000 0.00001 0.00000 0.00001 1.04241 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00485 D55 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D56 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08960 D57 -1.13365 0.00000 0.00001 0.00000 0.00001 -1.13365 D58 0.96347 0.00000 0.00001 0.00000 0.00001 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08272 0.00000 0.00000 0.00000 0.00000 3.08272 D61 -1.10334 0.00000 0.00000 0.00000 0.00000 -1.10334 D62 0.98828 0.00000 0.00000 0.00000 0.00000 0.98828 D63 2.36782 0.00000 -0.00002 0.00000 -0.00002 2.36780 D64 -0.78835 0.00000 -0.00002 0.00000 -0.00002 -0.78837 D65 -1.76710 0.00000 -0.00002 0.00000 -0.00002 -1.76712 D66 1.35992 0.00000 -0.00002 0.00000 -0.00002 1.35990 D67 0.30784 0.00000 -0.00002 0.00000 -0.00002 0.30782 D68 -2.84833 0.00000 -0.00002 0.00000 -0.00002 -2.84835 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13828 0.00000 0.00001 0.00000 0.00001 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00000 0.00000 -0.02670 D73 2.83208 0.00000 0.00003 0.00001 0.00004 2.83212 D74 -0.30783 0.00000 0.00003 0.00000 0.00003 -0.30780 D75 -0.32131 0.00000 0.00003 0.00001 0.00003 -0.32128 D76 2.82196 0.00000 0.00003 0.00000 0.00003 2.82199 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00001 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00001 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13457 0.00000 0.00000 0.00000 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.104423D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925957 6.672885 2 9 0 -2.016739 10.808377 2.836412 3 9 0 2.401833 9.484248 -0.008821 4 8 0 1.073550 8.395196 4.459986 5 7 0 1.118801 11.162740 5.088450 6 7 0 2.141130 10.899718 5.933414 7 7 0 2.716638 12.529623 4.474694 8 7 0 -0.509359 7.358218 6.484861 9 7 0 3.786676 4.284839 11.984555 10 6 0 3.070468 11.743893 5.526151 11 6 0 1.482725 12.129602 4.227278 12 6 0 -0.105872 10.394611 5.141457 13 6 0 -0.065420 9.168575 4.188095 14 6 0 -1.363905 8.315552 4.368362 15 6 0 -1.368312 7.099408 3.430989 16 6 0 -1.496641 7.856816 5.797020 17 6 0 -2.208047 7.236931 8.038227 18 6 0 -0.889388 7.009067 7.764266 19 6 0 2.996919 4.748043 11.272882 20 6 0 0.111145 6.432781 8.681740 21 6 0 -0.107160 6.404026 10.064316 22 6 0 0.833369 5.849602 10.917478 23 6 0 2.017878 5.320601 10.392513 24 6 0 2.251806 5.352536 9.013689 25 6 0 1.302034 5.905764 8.169087 26 6 0 0.056819 9.654387 2.746430 27 6 0 1.182315 9.332439 1.990232 28 6 0 1.304647 9.809482 0.695284 29 6 0 0.340823 10.608748 0.103111 30 6 0 -0.787657 10.936431 0.846310 31 6 0 -0.908129 10.458265 2.139706 32 1 0 4.035983 11.799260 6.008446 33 1 0 0.825746 12.505555 3.456192 34 1 0 0.919324 7.960287 5.317122 35 1 0 -2.220489 8.950657 4.131637 36 1 0 -2.756242 7.023412 8.943601 37 1 0 -1.010067 6.833084 10.484823 38 1 0 0.659223 5.832678 11.987168 39 1 0 3.171024 4.943645 8.610110 40 1 0 1.477358 5.927354 7.100010 41 1 0 1.958708 8.715609 2.422274 42 1 0 0.471843 10.964753 -0.911452 43 1 0 -1.573601 11.558373 0.434845 44 1 0 -0.944848 11.045793 4.893644 45 1 0 -0.215947 10.058816 6.173027 46 1 0 -0.485713 6.482558 3.612151 47 1 0 -2.261915 6.493592 3.598127 48 1 0 -1.360938 7.421105 2.387175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896686 0.000000 3 F 8.727216 5.419634 0.000000 4 O 4.652295 4.243739 4.787547 0.000000 5 N 5.466617 3.876707 5.517760 2.838365 0.000000 6 N 5.978012 5.185329 6.114056 3.095699 1.352147 7 N 7.655820 5.296368 5.429117 4.448982 2.190467 8 N 2.553428 5.242802 7.427176 2.771470 4.367524 9 N 9.349801 12.646133 13.145064 8.993065 10.098483 10 C 7.255497 5.830056 6.015728 4.042049 2.082864 11 C 6.608527 3.990788 5.078108 3.763956 1.344946 12 C 4.094859 3.022556 5.800233 2.419318 1.446602 13 C 4.035063 2.885072 4.878636 1.403315 2.487914 14 C 2.848248 2.997872 5.891211 2.440477 3.845626 15 C 3.718689 3.811880 5.633272 2.949677 5.044163 16 C 1.734157 4.212768 7.180140 2.946760 4.274546 17 C 1.718465 6.312741 9.542348 4.991419 5.931364 18 C 2.540033 6.323719 8.796564 4.085676 5.333463 19 C 8.192887 11.534229 12.250004 7.963456 9.106200 20 C 3.986614 7.605365 9.491288 4.753998 6.024916 21 C 4.705209 8.676830 10.828245 6.063608 6.993396 22 C 6.079427 9.900313 11.621305 6.945282 7.892305 23 C 6.761656 10.172929 11.210313 6.748316 7.941789 24 C 6.292602 9.281456 9.924678 5.601988 7.102793 25 C 4.975587 7.967891 8.994069 4.472908 6.095875 26 C 5.262921 2.374748 3.622078 2.357027 2.981274 27 C 6.428711 3.623307 2.346589 2.643849 3.599027 28 C 7.598584 4.076005 1.343636 4.028224 4.600625 29 C 7.839987 3.615091 2.350487 4.941564 5.075998 30 C 6.918814 2.342551 3.607344 4.793811 4.656345 31 C 5.594980 1.355357 4.064570 3.683342 3.646892 32 H 8.051902 6.905005 6.651107 4.770890 3.124340 33 H 6.774450 3.368124 4.859903 4.238403 2.133846 34 H 4.139547 4.783931 5.734628 0.973454 3.216798 35 H 2.846542 2.273818 6.228481 3.356642 4.118211 36 H 2.454835 7.222921 10.621079 6.054082 6.856544 37 H 4.433098 8.678395 11.348405 6.563560 7.238705 38 H 6.778872 10.754287 12.659953 7.962201 8.730011 39 H 7.115260 9.728492 9.772139 5.791039 7.435782 40 H 4.914251 7.362837 8.002602 3.636349 5.619983 41 H 6.572547 4.511692 2.587931 2.244646 3.715157 42 H 8.874288 4.501553 2.594512 5.984732 6.037928 43 H 7.356545 2.554680 4.505875 5.763234 5.390881 44 H 4.133875 2.331849 6.137822 3.359711 2.076120 45 H 3.536111 3.864931 6.737814 2.713844 2.043651 46 H 4.210910 4.653872 5.519013 2.609274 5.163142 47 H 3.469651 4.388358 6.610949 3.935000 5.954095 48 H 4.613216 3.479295 4.914855 3.342474 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457736 6.418042 0.000000 9 N 9.114864 11.203546 7.625497 0.000000 10 C 1.319911 1.359459 5.741815 9.892494 0.000000 11 C 2.203863 1.320520 5.641914 11.270486 2.087288 12 C 2.435436 3.601307 3.344730 9.965402 3.472418 13 C 3.303310 4.372486 2.957974 9.973681 4.272757 14 C 4.627373 5.866902 2.475138 10.039001 5.723432 15 C 5.746362 6.874836 3.182910 10.375895 6.757494 16 C 4.744600 6.429260 1.302479 8.885834 6.003434 17 C 6.063133 8.060017 2.305037 7.760480 7.381460 18 C 5.260535 7.368938 1.379567 6.862786 6.565684 19 C 8.190568 10.336678 6.483220 1.159634 9.053853 20 C 5.623847 7.852344 2.463277 5.388114 6.850054 21 C 6.506181 8.760174 3.726223 4.831173 7.694572 22 C 7.214901 9.469891 4.871030 3.508441 8.295402 23 C 7.143199 9.353012 5.080212 2.595390 8.126998 24 C 6.345988 8.504652 4.247559 3.510249 7.326839 25 C 5.535511 7.715254 2.868341 4.833078 6.648024 26 C 4.006503 4.281182 4.423665 11.317545 4.601626 27 C 4.350216 4.329975 5.192398 11.495541 4.677923 28 C 5.415379 4.865884 6.543585 12.811314 5.495211 29 C 6.108862 5.333385 7.212176 13.893683 6.176477 30 C 5.870075 5.289945 6.683885 13.756043 6.118663 31 C 4.887237 4.783475 5.352540 12.532894 5.380528 32 H 2.098875 2.150930 6.372595 9.604298 1.080691 33 H 3.231962 2.147882 6.119675 12.209842 3.147004 34 H 3.242357 4.981852 1.940937 8.135434 4.357383 35 H 5.105777 6.107529 3.316849 10.932712 6.143375 36 H 6.933342 8.957785 3.347534 7.717315 8.240902 37 H 6.868979 9.080778 4.065240 5.634846 8.084259 38 H 8.032364 10.272259 5.828228 3.489523 9.083023 39 H 6.610611 8.651889 4.887951 3.492840 7.467549 40 H 5.150334 7.212354 2.524446 5.647086 6.232749 41 H 4.139048 4.396998 4.943529 10.696280 4.476669 42 H 7.045775 6.041398 8.287056 14.896857 6.985888 43 H 6.668382 5.972425 7.441546 14.663992 6.893707 44 H 3.259712 3.972877 4.039782 10.880204 4.124339 45 H 2.514029 4.193957 2.734331 9.117767 3.749461 46 H 5.639137 6.896813 3.003298 9.653001 6.632606 47 H 6.652392 7.873248 3.486010 10.573373 7.727694 48 H 6.077914 6.861583 4.185711 11.333305 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341552 1.553608 0.000000 14 C 4.761322 2.550061 1.564036 0.000000 15 C 5.836552 3.921456 2.559725 1.535478 0.000000 16 C 5.440350 2.967221 2.521456 1.506360 2.487617 17 C 7.216880 4.772982 4.810988 3.917130 4.685158 18 C 6.660112 4.353727 4.258098 3.669365 4.360599 19 C 10.316043 8.894123 8.894562 8.911583 9.277901 20 C 7.360518 5.317593 5.263894 4.932122 5.495777 21 C 8.329524 6.337137 6.494185 6.138178 6.787863 22 C 9.198850 7.409568 7.556983 7.334838 7.902970 23 C 9.201033 7.604570 7.592222 7.529714 7.943126 24 C 8.332457 6.780512 6.574043 6.590288 6.879197 25 C 7.369305 5.594505 5.325801 5.230662 5.568223 26 C 3.217578 2.512081 1.526222 2.538030 3.004586 27 C 3.594265 3.566210 2.532647 3.629435 3.683464 28 C 4.229615 4.701105 3.806255 4.779591 4.687568 29 C 4.541551 5.062639 4.350428 5.133927 5.129462 30 C 4.243729 4.382544 3.848957 4.427857 4.662668 31 C 3.587131 3.107760 2.563076 3.125037 3.627823 32 H 3.130625 4.458663 5.201509 6.632111 7.611722 33 H 1.080525 2.857291 3.530623 4.814847 5.834463 34 H 4.346075 2.647228 1.924677 2.497898 3.087376 35 H 4.881458 2.752515 2.166794 1.092306 2.155049 36 H 8.141605 5.731121 5.870016 4.953892 5.685158 37 H 8.568780 6.484875 6.782010 6.303493 7.067945 38 H 10.027228 8.261983 8.513451 8.264619 8.883901 39 H 8.584727 7.244490 6.919452 7.065958 7.216383 40 H 6.835240 5.128249 4.622221 4.608489 4.788869 41 H 3.891008 3.804667 2.724041 3.871313 3.833885 42 H 5.365193 6.107087 5.433258 6.185844 6.097857 43 H 4.904078 5.065646 4.698152 5.102197 5.376002 44 H 2.740766 1.090564 2.189781 2.811717 4.229970 45 H 3.310525 1.090418 2.180628 2.759275 4.195809 46 H 6.011841 4.217489 2.779037 2.168627 1.091927 47 H 6.795790 4.716814 3.511152 2.172377 1.092462 48 H 5.800202 4.242993 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717104 3.035208 2.503634 3.719977 1.400000 22 C 5.973018 4.411913 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537981 4.938902 3.764605 2.454498 2.420651 25 C 4.155224 3.756301 2.486662 3.721089 1.399563 26 C 3.866600 6.243142 5.750800 10.267268 6.753487 27 C 4.883226 7.243200 6.559686 10.510807 7.371003 28 C 6.139040 8.536734 7.913698 11.847680 8.752715 29 C 6.585590 8.990659 8.553620 12.890558 9.543810 30 C 5.873348 8.211424 7.955669 12.701676 9.082107 31 C 4.526568 6.845387 6.597954 11.457353 7.748654 32 H 6.796873 7.995171 7.091413 8.860790 7.165887 33 H 5.699450 7.612972 7.191145 11.224689 8.043356 34 H 2.465338 4.208100 3.188224 7.078559 3.782470 35 H 2.119892 4.265964 4.328694 9.791869 5.699091 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822892 2.753921 2.728913 4.585234 2.160664 38 H 6.860235 5.078120 4.649192 2.674222 3.403876 39 H 6.179574 5.875424 4.633396 2.675617 3.403750 40 H 3.776940 4.022120 2.685670 4.594856 2.150317 41 H 4.905697 7.147535 6.289739 9.754626 6.914167 42 H 7.650999 10.058589 9.631640 13.909762 10.615940 43 H 6.516162 8.768626 8.653598 13.591663 9.855016 44 H 3.360080 5.098186 4.953656 9.792542 6.061738 45 H 2.574949 3.925617 3.505216 8.033390 4.421398 46 H 2.772041 4.808914 4.204786 8.592093 5.104845 47 H 2.697991 4.502215 4.416590 9.465947 5.610547 48 H 3.440247 5.717158 5.413432 10.251438 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008944 9.046847 9.005000 7.912169 6.708795 27 C 8.684997 9.588933 9.348333 8.143241 7.066447 28 C 10.068221 10.972511 10.709575 9.484583 8.431888 29 C 10.821551 11.825506 11.689687 10.520361 9.386263 30 C 10.294533 11.398771 11.425348 10.350087 9.126745 31 C 8.937440 10.065876 10.152139 9.127173 7.871691 32 H 7.919865 8.351871 8.078725 7.333145 6.846615 33 H 9.042470 9.998628 10.057698 9.169792 8.123759 34 H 5.100144 5.985513 5.825320 4.715981 3.535709 35 H 6.793243 8.061651 8.386872 7.535404 6.162835 36 H 2.942324 4.261376 5.271729 5.279894 4.280025 37 H 1.084508 2.133702 3.385938 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142977 1.083572 41 H 8.246940 9.035977 8.663388 7.405600 6.430576 42 H 11.899704 12.892597 12.728955 11.540089 10.427788 43 H 11.020184 12.176583 12.286728 11.258007 10.001988 44 H 6.998826 8.151628 8.473083 7.720527 6.495915 45 H 5.339612 6.428714 6.726420 6.025632 4.851429 46 H 6.463737 7.450397 7.320616 6.160160 4.928934 47 H 6.816347 7.972980 8.115185 7.141708 5.825886 48 H 7.845056 8.947105 8.939461 7.825700 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574494 5.511323 6.296754 7.067143 7.117558 33 H 3.037132 3.513524 3.888544 3.882806 3.446260 34 H 3.197240 3.608346 4.992932 5.876641 5.635546 35 H 2.756840 4.038620 4.997267 5.053574 4.097522 36 H 7.296593 8.318244 9.606651 10.029991 9.206149 37 H 8.305463 9.122028 10.490563 11.129263 10.477971 38 H 10.017963 10.604748 11.989086 12.811832 12.339388 39 H 8.140768 8.187750 9.476508 10.605303 10.576447 40 H 5.904436 6.147478 7.491412 8.494925 8.326459 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747704 3.986253 4.920866 4.979273 4.051862 45 H 3.461145 4.469735 5.690346 6.120154 5.428718 46 H 3.332313 3.678962 4.773041 5.479230 5.251479 47 H 4.011551 4.744164 5.669390 5.993654 5.429986 48 H 2.669578 3.206071 3.958810 4.274810 3.880777 31 32 33 34 35 31 C 0.000000 32 H 6.419476 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435701 4.992915 4.912359 0.000000 35 H 2.821872 7.126036 4.730018 3.499233 0.000000 36 H 7.842622 8.806712 8.543781 5.247750 5.211171 37 H 9.099083 8.376364 9.216767 5.630122 6.805307 38 H 10.992050 9.096578 10.832016 7.005990 8.928824 39 H 9.429562 7.383513 9.446993 5.001405 8.073492 40 H 7.129118 6.497488 7.548161 2.760962 5.623671 41 H 3.366816 5.165715 4.088555 3.167171 4.521378 42 H 3.386801 7.828441 4.644958 6.929804 6.061187 43 H 2.135332 7.911416 3.972728 6.557250 4.570002 44 H 2.816152 5.159378 2.707799 3.629713 2.568562 45 H 4.111733 4.597297 3.801690 2.534805 3.068139 46 H 4.260607 7.379382 6.166096 2.657958 3.061180 47 H 4.436029 8.580401 6.759992 3.902105 2.514660 48 H 3.080684 7.836364 5.637022 3.751653 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727213 2.458532 0.000000 39 H 6.290399 4.956414 4.301633 0.000000 40 H 4.745897 4.297044 4.956069 2.473173 0.000000 41 H 8.223259 8.795580 10.074083 7.347567 5.466926 42 H 11.093998 12.212364 13.883361 11.584449 9.516826 43 H 9.714085 11.119712 13.085307 11.536943 9.243439 44 H 5.988561 7.000890 8.948056 8.245528 6.077299 45 H 4.831445 5.443121 7.240885 6.601206 4.560215 46 H 5.819982 6.901553 8.477861 6.381189 4.040676 47 H 5.394365 7.007779 8.907630 7.552426 5.154220 48 H 6.715040 8.126549 9.938009 8.087114 5.700705 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976012 4.531993 0.000000 45 H 4.538885 7.175208 6.084294 1.772637 0.000000 46 H 3.518170 6.439718 6.086269 4.761948 4.406868 47 H 4.912601 6.913828 6.011001 4.912796 4.850456 48 H 3.563288 5.176627 4.579716 4.426498 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506023377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081491173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000064 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000078 0.000001057 0.000000695 2 9 0.000000752 0.000001665 0.000000922 3 9 -0.000000296 0.000000097 -0.000000667 4 8 0.000000024 -0.000000537 0.000000294 5 7 0.000001370 -0.000000001 -0.000000571 6 7 0.000001357 -0.000000513 0.000000082 7 7 0.000001821 -0.000000839 0.000000256 8 7 -0.000000438 0.000000320 -0.000000150 9 7 -0.000000233 -0.000002794 -0.000001773 10 6 0.000001672 -0.000001399 0.000000382 11 6 0.000000034 -0.000000539 0.000000743 12 6 0.000000457 -0.000000454 0.000000411 13 6 -0.000000631 0.000001133 0.000000186 14 6 -0.000000247 0.000000985 0.000000527 15 6 -0.000001214 0.000001280 0.000000159 16 6 0.000000312 0.000000798 0.000000487 17 6 -0.000000091 0.000000615 0.000000346 18 6 0.000000086 0.000000061 -0.000000162 19 6 -0.000000255 -0.000002227 -0.000001204 20 6 -0.000000255 -0.000000518 -0.000000433 21 6 0.000000099 -0.000000777 -0.000000185 22 6 0.000000303 -0.000001376 -0.000000459 23 6 -0.000000241 -0.000001657 -0.000001210 24 6 -0.000000494 -0.000001578 -0.000001193 25 6 -0.000000183 -0.000001011 -0.000000902 26 6 -0.000000216 0.000000532 0.000000140 27 6 -0.000000135 0.000000378 -0.000000380 28 6 -0.000001448 0.000000611 0.000000806 29 6 -0.000000263 0.000001078 0.000000108 30 6 -0.000000070 0.000001378 0.000000758 31 6 -0.000000383 0.000001264 0.000000866 32 1 0.000001658 -0.000001644 -0.000000218 33 1 0.000001264 0.000000269 0.000000714 34 1 -0.000000574 -0.000000275 -0.000000407 35 1 -0.000000042 0.000001334 0.000000711 36 1 0.000000181 0.000000641 0.000000522 37 1 0.000000618 -0.000000423 0.000000084 38 1 0.000000438 -0.000001375 -0.000000601 39 1 -0.000000744 -0.000001863 -0.000001444 40 1 -0.000000676 -0.000000851 -0.000000702 41 1 -0.000000736 0.000000042 -0.000000452 42 1 -0.000000548 0.000001299 0.000000504 43 1 0.000000076 0.000001862 0.000001087 44 1 0.000001044 0.000000619 0.000000734 45 1 0.000000595 0.000000053 0.000000457 46 1 -0.000001181 0.000000561 -0.000000209 47 1 -0.000001245 0.000001529 0.000000220 48 1 -0.000001248 0.000001192 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002794 RMS 0.000000880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000762 RMS 0.000000188 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 4.09D-11 DEPred=-1.10D-10 R=-3.71D-01 Trust test=-3.71D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00208 0.00287 0.00372 0.00460 Eigenvalues --- 0.00689 0.00764 0.00993 0.01404 0.01684 Eigenvalues --- 0.01753 0.01810 0.01879 0.01955 0.01971 Eigenvalues --- 0.02086 0.02104 0.02150 0.02171 0.02188 Eigenvalues --- 0.02209 0.02213 0.02222 0.02238 0.02245 Eigenvalues --- 0.02269 0.02305 0.02424 0.02444 0.02529 Eigenvalues --- 0.02647 0.03028 0.03529 0.03911 0.04526 Eigenvalues --- 0.04794 0.04993 0.05292 0.05447 0.05573 Eigenvalues --- 0.05610 0.06001 0.06381 0.06989 0.07256 Eigenvalues --- 0.07660 0.08458 0.08786 0.09406 0.11880 Eigenvalues --- 0.13674 0.14354 0.14502 0.15158 0.15353 Eigenvalues --- 0.15731 0.15820 0.15948 0.15975 0.16001 Eigenvalues --- 0.16017 0.16028 0.16048 0.16273 0.16612 Eigenvalues --- 0.18144 0.19151 0.20391 0.21218 0.21947 Eigenvalues --- 0.22013 0.22342 0.22862 0.22963 0.23461 Eigenvalues --- 0.23780 0.24210 0.24314 0.24814 0.24910 Eigenvalues --- 0.24991 0.25438 0.25643 0.25815 0.27256 Eigenvalues --- 0.29212 0.29344 0.29683 0.30702 0.31838 Eigenvalues --- 0.32492 0.33365 0.33761 0.34190 0.34467 Eigenvalues --- 0.34565 0.34715 0.34845 0.35031 0.35344 Eigenvalues --- 0.35488 0.35494 0.35540 0.35550 0.35594 Eigenvalues --- 0.35625 0.35757 0.36155 0.36318 0.36454 Eigenvalues --- 0.37670 0.38131 0.39955 0.40950 0.42677 Eigenvalues --- 0.43413 0.43710 0.43780 0.45178 0.45649 Eigenvalues --- 0.46318 0.46794 0.46926 0.47676 0.47874 Eigenvalues --- 0.48591 0.48783 0.48942 0.49915 0.50786 Eigenvalues --- 0.52347 0.53181 0.53728 0.55557 0.59588 Eigenvalues --- 0.64141 0.66734 1.25707 Eigenvalue 1 is 3.43D-06 Eigenvector: D16 D15 D14 D13 D52 1 0.32703 0.30299 0.29094 0.24982 0.21126 D50 D48 D10 D106 D101 1 0.19917 0.19439 -0.18571 0.17360 -0.16792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.74127406D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05310 0.02774 0.39512 0.06183 0.46221 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000010 0.000004 NO Predicted change in Energy=-2.493353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925953 6.672883 2 9 0 -2.016733 10.808382 2.836414 3 9 0 2.401839 9.484260 -0.008819 4 8 0 1.073545 8.395184 4.459982 5 7 0 1.118800 11.162730 5.088448 6 7 0 2.141128 10.899708 5.933415 7 7 0 2.716633 12.529620 4.474701 8 7 0 -0.509361 7.358216 6.484859 9 7 0 3.786679 4.284846 11.984556 10 6 0 3.070464 11.743887 5.526156 11 6 0 1.482720 12.129598 4.227283 12 6 0 -0.105875 10.394600 5.141454 13 6 0 -0.065424 9.168567 4.188091 14 6 0 -1.363909 8.315546 4.368358 15 6 0 -1.368318 7.099399 3.430988 16 6 0 -1.496643 7.856813 5.797017 17 6 0 -2.208047 7.236930 8.038226 18 6 0 -0.889388 7.009067 7.764265 19 6 0 2.996923 4.748051 11.272883 20 6 0 0.111147 6.432784 8.681739 21 6 0 -0.107153 6.404040 10.064317 22 6 0 0.833377 5.849619 10.917479 23 6 0 2.017882 5.320609 10.392513 24 6 0 2.251805 5.352533 9.013688 25 6 0 1.302032 5.905759 8.169085 26 6 0 0.056817 9.654381 2.746427 27 6 0 1.182314 9.332435 1.990228 28 6 0 1.304650 9.809488 0.695285 29 6 0 0.340831 10.608763 0.103115 30 6 0 -0.787650 10.936444 0.846314 31 6 0 -0.908127 10.458268 2.139706 32 1 0 4.035979 11.799255 6.008452 33 1 0 0.825741 12.505554 3.456199 34 1 0 0.919312 7.960273 5.317115 35 1 0 -2.220492 8.950652 4.131633 36 1 0 -2.756241 7.023413 8.943602 37 1 0 -1.010055 6.833107 10.484826 38 1 0 0.659236 5.832704 11.987171 39 1 0 3.171019 4.943635 8.610109 40 1 0 1.477354 5.927342 7.100009 41 1 0 1.958706 8.715603 2.422268 42 1 0 0.471856 10.964778 -0.911444 43 1 0 -1.573590 11.558394 0.434853 44 1 0 -0.944848 11.045785 4.893640 45 1 0 -0.215952 10.058804 6.173023 46 1 0 -0.485719 6.482549 3.612151 47 1 0 -2.261921 6.493585 3.598128 48 1 0 -1.360944 7.421093 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652293 4.243739 4.787550 0.000000 5 N 5.466614 3.876698 5.517752 2.838367 0.000000 6 N 5.978009 5.185322 6.114050 3.095703 1.352148 7 N 7.655816 5.296357 5.429113 4.448990 2.190467 8 N 2.553427 5.242801 7.427180 2.771466 4.367516 9 N 9.349802 12.646130 13.145065 8.993063 10.098473 10 C 7.255494 5.830048 6.015723 4.042057 2.082865 11 C 6.608523 3.990777 5.078106 3.763963 1.344945 12 C 4.094855 3.022549 5.800229 2.419318 1.446603 13 C 4.035063 2.885070 4.878637 1.403316 2.487913 14 C 2.848249 2.997877 5.891217 2.440475 3.845625 15 C 3.718689 3.811891 5.633286 2.949675 5.044163 16 C 1.734157 4.212769 7.180145 2.946757 4.274540 17 C 1.718466 6.312743 9.542352 4.991416 5.931357 18 C 2.540034 6.323719 8.796567 4.085672 5.333454 19 C 8.192888 11.534226 12.250005 7.963453 9.106189 20 C 3.986615 7.605364 9.491290 4.753994 6.024906 21 C 4.705211 8.676825 10.828244 6.063602 6.993379 22 C 6.079429 9.900307 11.621303 6.945276 7.892289 23 C 6.761656 10.172925 11.210313 6.748312 7.941777 24 C 6.292603 9.281456 9.924682 5.601987 7.102788 25 C 4.975588 7.967892 8.994074 4.472907 6.095871 26 C 5.262923 2.374748 3.622078 2.357029 2.981273 27 C 6.428714 3.623307 2.346590 2.643852 3.599025 28 C 7.598588 4.076004 1.343637 4.028226 4.600618 29 C 7.839993 3.615090 2.350487 4.941567 5.075988 30 C 6.918820 2.342551 3.607344 4.793813 4.656335 31 C 5.594983 1.355356 4.064570 3.683343 3.646886 32 H 8.051899 6.904997 6.651102 4.770898 3.124341 33 H 6.774447 3.368113 4.859903 4.238411 2.133846 34 H 4.139539 4.783928 5.734632 0.973454 3.216802 35 H 2.846545 2.273823 6.228485 3.356641 4.118210 36 H 2.454835 7.222923 10.621083 6.054079 6.856537 37 H 4.433101 8.678388 11.348402 6.563553 7.238684 38 H 6.778874 10.754280 12.659949 7.962194 8.729991 39 H 7.115261 9.728494 9.772146 5.791040 7.435781 40 H 4.914253 7.362842 8.002611 3.636351 5.619984 41 H 6.572550 4.511692 2.587931 2.244651 3.715157 42 H 8.874295 4.501552 2.594514 5.984735 6.037915 43 H 7.356551 2.554680 4.505875 5.763235 5.390868 44 H 4.133874 2.331840 6.137816 3.359711 2.076119 45 H 3.536104 3.864924 6.737811 2.713843 2.043653 46 H 4.210908 4.653881 5.519030 2.609271 5.163141 47 H 3.469649 4.388371 6.610965 3.934997 5.954094 48 H 4.613217 3.479312 4.914873 3.342474 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418036 0.000000 9 N 9.114853 11.203535 7.625499 0.000000 10 C 1.319911 1.359459 5.741809 9.892482 0.000000 11 C 2.203864 1.320521 5.641907 11.270477 2.087289 12 C 2.435437 3.601307 3.344722 9.965396 3.472420 13 C 3.303313 4.372489 2.957971 9.973680 4.272761 14 C 4.627373 5.866903 2.475138 10.039002 5.723433 15 C 5.746364 6.874842 3.182910 10.375896 6.757498 16 C 4.744596 6.429256 1.302479 8.885835 6.003431 17 C 6.063126 8.060009 2.305037 7.760480 7.381452 18 C 5.260525 7.368929 1.379567 6.862786 6.565675 19 C 8.190555 10.336665 6.483222 1.159634 9.053840 20 C 5.623835 7.852333 2.463278 5.388114 6.850043 21 C 6.506162 8.760154 3.726224 4.831173 7.694552 22 C 7.214882 9.469871 4.871031 3.508440 8.295380 23 C 7.143186 9.352999 5.080213 2.595390 8.126984 24 C 6.345982 8.504648 4.247562 3.510249 7.326834 25 C 5.535506 7.715251 2.868344 4.833078 6.648020 26 C 4.006505 4.281186 4.423664 11.317544 4.601630 27 C 4.350217 4.329980 5.192399 11.495541 4.677926 28 C 5.415374 4.865881 6.543587 12.811314 5.495208 29 C 6.108855 5.333375 7.212179 13.893682 6.176469 30 C 5.870067 5.289934 6.683887 13.756041 6.118654 31 C 4.887233 4.783470 5.352540 12.532892 5.380524 32 H 2.098875 2.150930 6.372590 9.604286 1.080692 33 H 3.231963 2.147883 6.119670 12.209835 3.147005 34 H 3.242366 4.981862 1.940929 8.135436 4.357395 35 H 5.105778 6.107529 3.316850 10.932714 6.143377 36 H 6.933333 8.957775 3.347534 7.717314 8.240893 37 H 6.868955 9.080752 4.065239 5.634845 8.084232 38 H 8.032340 10.272232 5.828228 3.489523 9.082996 39 H 6.610611 8.651891 4.887954 3.492840 7.467550 40 H 5.150336 7.212359 2.524450 5.647085 6.232753 41 H 4.139051 4.397006 4.943531 10.696282 4.476677 42 H 7.045764 6.041383 8.287060 14.896857 6.985876 43 H 6.668371 5.972408 7.441548 14.663990 6.893693 44 H 3.259711 3.972873 4.039776 10.880199 4.124337 45 H 2.514032 4.193958 2.734320 9.117761 3.749463 46 H 5.639139 6.896819 3.003298 9.653002 6.632611 47 H 6.652392 7.873252 3.486010 10.573375 7.727696 48 H 6.077920 6.861593 4.185712 11.333307 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836557 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967215 2.521454 1.506361 2.487617 17 C 7.216872 4.772976 4.810987 3.917131 4.685158 18 C 6.660103 4.353719 4.258096 3.669366 4.360599 19 C 10.316033 8.894116 8.894561 8.911585 9.277903 20 C 7.360508 5.317585 5.263892 4.932123 5.495778 21 C 8.329506 6.337125 6.494181 6.138179 6.787865 22 C 9.198832 7.409556 7.556979 7.334839 7.902972 23 C 9.201021 7.604562 7.592220 7.529715 7.943128 24 C 8.332453 6.780508 6.574044 6.590290 6.879198 25 C 7.369303 5.594502 5.325803 5.230664 5.568224 26 C 3.217582 2.512080 1.526222 2.538032 3.004591 27 C 3.594270 3.566209 2.532647 3.629438 3.683471 28 C 4.229614 4.701101 3.806255 4.779596 4.687580 29 C 4.541543 5.062634 4.350428 5.133934 5.129479 30 C 4.243719 4.382538 3.848957 4.427863 4.662684 31 C 3.587125 3.107756 2.563075 3.125041 3.627834 32 H 3.130627 4.458665 5.201513 6.632113 7.611727 33 H 1.080525 2.857292 3.530626 4.814849 5.834470 34 H 4.346083 2.647228 1.924676 2.497891 3.087366 35 H 4.881457 2.752514 2.166793 1.092306 2.155050 36 H 8.141596 5.731115 5.870015 4.953893 5.685158 37 H 8.568756 6.484860 6.782004 6.303493 7.067948 38 H 10.027206 8.261969 8.513446 8.264619 8.883904 39 H 8.584729 7.244489 6.919455 7.065961 7.216384 40 H 6.835244 5.128250 4.622226 4.608494 4.788871 41 H 3.891017 3.804668 2.724043 3.871316 3.833891 42 H 5.365181 6.107081 5.433258 6.185852 6.097877 43 H 4.904062 5.065638 4.698151 5.102204 5.376020 44 H 2.740760 1.090564 2.189780 2.811715 4.229969 45 H 3.310525 1.090418 2.180627 2.759270 4.195805 46 H 6.011847 4.217487 2.779037 2.168627 1.091927 47 H 6.795794 4.716811 3.511151 2.172376 1.092462 48 H 5.800212 4.242996 2.824066 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503635 3.719976 1.400001 22 C 5.973019 4.411915 3.775580 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537983 4.938902 3.764605 2.454499 2.420651 25 C 4.155226 3.756301 2.486662 3.721089 1.399564 26 C 3.866600 6.243142 5.750799 10.267267 6.753486 27 C 4.883228 7.243202 6.559687 10.510807 7.371004 28 C 6.139044 8.536737 7.913699 11.847680 8.752716 29 C 6.585595 8.990663 8.553622 12.890558 9.543811 30 C 5.873352 8.211427 7.955670 12.701675 9.082107 31 C 4.526570 6.845388 6.597954 11.457351 7.748653 32 H 6.796871 7.995164 7.091404 8.860776 7.165876 33 H 5.699447 7.612965 7.191138 11.224680 8.043348 34 H 2.465330 4.208093 3.188217 7.078560 3.782466 35 H 2.119893 4.265966 4.328696 9.791871 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822892 2.753926 2.728915 4.585233 2.160665 38 H 6.860235 5.078122 4.649193 2.674221 3.403877 39 H 6.179576 5.875424 4.633397 2.675618 3.403750 40 H 3.776944 4.022121 2.685672 4.594856 2.150318 41 H 4.905700 7.147537 6.289741 9.754627 6.914168 42 H 7.651005 10.058594 9.631643 13.909762 10.615942 43 H 6.516166 8.768629 8.653599 13.591661 9.855016 44 H 3.360076 5.098183 4.953651 9.792536 6.061732 45 H 2.574939 3.925608 3.505205 8.033383 4.421388 46 H 2.772041 4.808913 4.204785 8.592095 5.104845 47 H 2.697991 4.502215 4.416590 9.465949 5.610548 48 H 3.440249 5.717159 5.413433 10.251440 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008940 9.046843 9.004998 7.912170 6.708797 27 C 8.684995 9.588930 9.348332 8.143244 7.066450 28 C 10.068218 10.972508 10.709574 9.484586 8.431892 29 C 10.821548 11.825503 11.689687 10.520365 9.386268 30 C 10.294529 11.398767 11.425346 10.350089 9.126749 31 C 8.937436 10.065872 10.152137 9.127174 7.871693 32 H 7.919844 8.351849 8.078711 7.333140 6.846612 33 H 9.042454 9.998612 10.057688 9.169790 8.123758 34 H 5.100139 5.985510 5.825319 4.715983 3.535709 35 H 6.793244 8.061652 8.386873 7.535407 6.162838 36 H 2.942327 4.261378 5.271729 5.279893 4.280024 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663388 7.405603 6.430580 42 H 11.899701 12.892594 12.728954 11.540093 10.427793 43 H 11.020180 12.176578 12.286725 11.258008 10.001991 44 H 6.998816 8.151618 8.473076 7.720525 6.495913 45 H 5.339598 6.428702 6.726411 6.025628 4.851425 46 H 6.463738 7.450398 7.320617 6.160160 4.928934 47 H 6.816351 7.972984 8.115186 7.141709 5.825887 48 H 7.845058 8.947107 8.939462 7.825702 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574497 5.511327 6.296751 7.067134 7.117549 33 H 3.037138 3.513531 3.888544 3.882799 3.446250 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756840 4.038621 4.997270 5.053579 4.097527 36 H 7.296594 8.318246 9.606653 10.029995 9.206152 37 H 8.305458 9.122024 10.490558 11.129258 10.477965 38 H 10.017958 10.604744 11.989081 12.811826 12.339381 39 H 8.140771 8.187755 9.476513 10.605309 10.576451 40 H 5.904441 6.147485 7.491420 8.494934 8.326466 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986250 4.920860 4.979266 4.051854 45 H 3.461145 4.469735 5.690343 6.120150 5.428712 46 H 3.332318 3.678970 4.773055 5.479248 5.251495 47 H 4.011555 4.744172 5.669404 5.993673 5.430004 48 H 2.669586 3.206081 3.958826 4.274832 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419472 0.000000 33 H 2.988450 4.161548 0.000000 34 H 4.435700 4.992929 4.912367 0.000000 35 H 2.821875 7.126038 4.730019 3.499227 0.000000 36 H 7.842624 8.806703 8.543773 5.247743 5.211173 37 H 9.099077 8.376336 9.216746 5.630115 6.805308 38 H 10.992043 9.096549 10.831996 7.005985 8.928824 39 H 9.429566 7.383515 9.446996 5.001409 8.073495 40 H 7.129124 6.497493 7.548167 2.760965 5.623675 41 H 3.366816 5.165722 4.088564 3.167176 4.521380 42 H 3.386801 7.828427 4.644946 6.929806 6.061193 43 H 2.135332 7.911402 3.972711 6.557249 4.570009 44 H 2.816146 5.159376 2.707794 3.629713 2.568561 45 H 4.111729 4.597301 3.801689 2.534805 3.068135 46 H 4.260617 7.379388 6.166104 2.657947 3.061181 47 H 4.436041 8.580404 6.759998 3.902094 2.514661 48 H 3.080700 7.836373 5.637035 3.751647 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745897 4.297046 4.956070 2.473173 0.000000 41 H 8.223262 8.795577 10.074080 7.347572 5.466933 42 H 11.094003 12.212359 13.883355 11.584455 9.516836 43 H 9.714089 11.119706 13.085300 11.536947 9.243446 44 H 5.988557 7.000876 8.948043 8.245529 6.077301 45 H 4.831436 5.443103 7.240869 6.601206 4.560216 46 H 5.819981 6.901556 8.477864 6.381189 4.040676 47 H 5.394364 7.007785 8.907635 7.552426 5.154219 48 H 6.715041 8.126552 9.938012 8.087115 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976003 4.531982 0.000000 45 H 4.538887 7.175202 6.084286 1.772637 0.000000 46 H 3.518176 6.439739 6.086287 4.761947 4.406863 47 H 4.912606 6.913851 6.011023 4.912796 4.850449 48 H 3.563294 5.176652 4.579741 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508247055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083714927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000013 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000001084 0.000000882 2 9 0.000000386 0.000001527 0.000000969 3 9 -0.000000849 0.000000113 -0.000000422 4 8 -0.000000256 -0.000000092 -0.000000119 5 7 0.000000777 0.000000007 0.000000521 6 7 0.000001195 -0.000000979 -0.000000090 7 7 0.000001390 -0.000000545 0.000000208 8 7 0.000000015 0.000000119 -0.000000111 9 7 0.000000086 -0.000002906 -0.000001468 10 6 0.000001452 -0.000001260 0.000000005 11 6 0.000001346 -0.000000644 0.000000368 12 6 0.000000797 0.000000293 0.000000378 13 6 -0.000000108 0.000000339 0.000000045 14 6 -0.000000445 0.000000982 0.000000382 15 6 -0.000001092 0.000001110 0.000000256 16 6 -0.000000270 0.000000621 0.000000196 17 6 0.000000128 0.000000632 0.000000304 18 6 -0.000000296 0.000000076 0.000000146 19 6 -0.000000766 -0.000002019 -0.000001812 20 6 -0.000000141 -0.000000448 -0.000000390 21 6 0.000000127 -0.000000701 -0.000000520 22 6 0.000000313 -0.000001437 -0.000000590 23 6 0.000000049 -0.000001833 -0.000000864 24 6 -0.000000347 -0.000001542 -0.000000962 25 6 -0.000000550 -0.000000832 -0.000000788 26 6 -0.000000186 0.000000893 0.000000281 27 6 -0.000000479 0.000000403 -0.000000019 28 6 -0.000000643 0.000000691 0.000000099 29 6 -0.000000442 0.000001068 0.000000399 30 6 -0.000000101 0.000001432 0.000000698 31 6 -0.000000013 0.000001235 0.000000751 32 1 0.000001560 -0.000001659 -0.000000215 33 1 0.000001248 0.000000158 0.000000749 34 1 -0.000000236 -0.000000337 -0.000000172 35 1 -0.000000055 0.000001242 0.000000766 36 1 0.000000208 0.000000613 0.000000425 37 1 0.000000508 -0.000000506 -0.000000055 38 1 0.000000417 -0.000001464 -0.000000702 39 1 -0.000000820 -0.000001797 -0.000001394 40 1 -0.000000748 -0.000000813 -0.000000836 41 1 -0.000000639 -0.000000120 -0.000000340 42 1 -0.000000519 0.000001171 0.000000428 43 1 0.000000049 0.000001749 0.000001067 44 1 0.000000870 0.000000569 0.000000819 45 1 0.000000824 0.000000200 0.000000492 46 1 -0.000001313 0.000000702 -0.000000234 47 1 -0.000001302 0.000001505 0.000000212 48 1 -0.000001215 0.000001399 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002906 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 0.000000394 RMS 0.000000085 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -7.32D-11 DEPred=-2.49D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00105 0.00218 0.00243 0.00439 Eigenvalues --- 0.00565 0.00809 0.01021 0.01318 0.01436 Eigenvalues --- 0.01591 0.01813 0.01856 0.01886 0.01911 Eigenvalues --- 0.02038 0.02099 0.02104 0.02151 0.02175 Eigenvalues --- 0.02182 0.02216 0.02221 0.02233 0.02245 Eigenvalues --- 0.02258 0.02300 0.02322 0.02421 0.02528 Eigenvalues --- 0.02672 0.02952 0.03630 0.03938 0.04379 Eigenvalues --- 0.04423 0.04965 0.04995 0.05366 0.05537 Eigenvalues --- 0.05634 0.05886 0.06224 0.06935 0.07387 Eigenvalues --- 0.07718 0.08562 0.08826 0.09539 0.11762 Eigenvalues --- 0.13000 0.13244 0.13954 0.14405 0.15253 Eigenvalues --- 0.15475 0.15829 0.15846 0.15965 0.15983 Eigenvalues --- 0.15995 0.16006 0.16038 0.16093 0.16152 Eigenvalues --- 0.17668 0.18932 0.19158 0.20409 0.21168 Eigenvalues --- 0.21883 0.22097 0.22414 0.22761 0.23011 Eigenvalues --- 0.23703 0.24017 0.24340 0.24366 0.24809 Eigenvalues --- 0.24874 0.25107 0.25502 0.25570 0.26526 Eigenvalues --- 0.28284 0.28667 0.29248 0.30052 0.31078 Eigenvalues --- 0.31756 0.32115 0.32918 0.33965 0.34363 Eigenvalues --- 0.34483 0.34609 0.34910 0.35083 0.35239 Eigenvalues --- 0.35319 0.35527 0.35553 0.35566 0.35583 Eigenvalues --- 0.35643 0.35828 0.36015 0.36174 0.36493 Eigenvalues --- 0.37385 0.37526 0.39908 0.41281 0.42278 Eigenvalues --- 0.43498 0.43740 0.43951 0.44908 0.45215 Eigenvalues --- 0.45943 0.46392 0.47111 0.47569 0.47840 Eigenvalues --- 0.48154 0.48412 0.48742 0.50092 0.50973 Eigenvalues --- 0.51975 0.53134 0.53736 0.55480 0.59538 Eigenvalues --- 0.63430 0.65770 1.25322 Eigenvalue 1 is 3.40D-13 Eigenvector: D76 D65 D63 D67 D75 1 0.32320 -0.29250 -0.26835 -0.25587 0.25335 D74 D16 D19 D15 D66 1 0.22671 0.20297 0.16970 0.16864 -0.16140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-4.42575838D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21883 0.08719 0.01378 0.60638 0.07382 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.534003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925947 6.672880 2 9 0 -2.016733 10.808386 2.836418 3 9 0 2.401834 9.484258 -0.008823 4 8 0 1.073547 8.395186 4.459983 5 7 0 1.118803 11.162730 5.088448 6 7 0 2.141135 10.899706 5.933410 7 7 0 2.716635 12.529621 4.474697 8 7 0 -0.509359 7.358218 6.484859 9 7 0 3.786676 4.284849 11.984560 10 6 0 3.070470 11.743886 5.526149 11 6 0 1.482721 12.129599 4.227283 12 6 0 -0.105872 10.394601 5.141456 13 6 0 -0.065422 9.168570 4.188092 14 6 0 -1.363907 8.315547 4.368358 15 6 0 -1.368314 7.099401 3.430988 16 6 0 -1.496642 7.856813 5.797017 17 6 0 -2.208048 7.236924 8.038223 18 6 0 -0.889388 7.009065 7.764264 19 6 0 2.996919 4.748052 11.272887 20 6 0 0.111146 6.432784 8.681739 21 6 0 -0.107157 6.404037 10.064316 22 6 0 0.833373 5.849616 10.917480 23 6 0 2.017879 5.320609 10.392515 24 6 0 2.251805 5.352536 9.013691 25 6 0 1.302034 5.905762 8.169087 26 6 0 0.056818 9.654385 2.746428 27 6 0 1.182313 9.332437 1.990228 28 6 0 1.304646 9.809489 0.695284 29 6 0 0.340826 10.608762 0.103115 30 6 0 -0.787653 10.936444 0.846315 31 6 0 -0.908128 10.458270 2.139709 32 1 0 4.035987 11.799252 6.008441 33 1 0 0.825739 12.505555 3.456201 34 1 0 0.919313 7.960271 5.317114 35 1 0 -2.220491 8.950651 4.131633 36 1 0 -2.756243 7.023404 8.943598 37 1 0 -1.010061 6.833100 10.484824 38 1 0 0.659229 5.832700 11.987171 39 1 0 3.171021 4.943640 8.610113 40 1 0 1.477357 5.927346 7.100011 41 1 0 1.958705 8.715604 2.422266 42 1 0 0.471848 10.964775 -0.911445 43 1 0 -1.573594 11.558393 0.434855 44 1 0 -0.944846 11.045786 4.893644 45 1 0 -0.215947 10.058806 6.173026 46 1 0 -0.485717 6.482549 3.612152 47 1 0 -2.261918 6.493587 3.598126 48 1 0 -1.360938 7.421096 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652294 4.243739 4.787551 0.000000 5 N 5.466621 3.876698 5.517754 2.838365 0.000000 6 N 5.978018 5.185321 6.114048 3.095699 1.352148 7 N 7.655823 5.296355 5.429114 4.448989 2.190467 8 N 2.553428 5.242800 7.427180 2.771465 4.367516 9 N 9.349800 12.646129 13.145071 8.993064 10.098473 10 C 7.255502 5.830046 6.015721 4.042054 2.082865 11 C 6.608528 3.990775 5.078108 3.763962 1.344945 12 C 4.094860 3.022550 5.800231 2.419317 1.446603 13 C 4.035065 2.885070 4.878638 1.403317 2.487913 14 C 2.848249 2.997877 5.891214 2.440475 3.845625 15 C 3.718686 3.811893 5.633281 2.949674 5.044162 16 C 1.734157 4.212769 7.180144 2.946757 4.274543 17 C 1.718465 6.312742 9.542351 4.991417 5.931363 18 C 2.540033 6.323718 8.796567 4.085672 5.333456 19 C 8.192886 11.534225 12.250010 7.963454 9.106190 20 C 3.986614 7.605362 9.491291 4.753994 6.024907 21 C 4.705209 8.676824 10.828246 6.063603 6.993382 22 C 6.079428 9.900306 11.621307 6.945277 7.892291 23 C 6.761655 10.172924 11.210318 6.748313 7.941778 24 C 6.292602 9.281455 9.924686 5.601988 7.102787 25 C 4.975587 7.967891 8.994076 4.472906 6.095870 26 C 5.262923 2.374748 3.622078 2.357030 2.981271 27 C 6.428713 3.623307 2.346590 2.643854 3.599024 28 C 7.598586 4.076004 1.343638 4.028228 4.600619 29 C 7.839991 3.615090 2.350487 4.941568 5.075990 30 C 6.918818 2.342551 3.607344 4.793814 4.656337 31 C 5.594983 1.355356 4.064570 3.683344 3.646886 32 H 8.051909 6.904995 6.651099 4.770895 3.124341 33 H 6.774449 3.368110 4.859907 4.238410 2.133846 34 H 4.139539 4.783929 5.734633 0.973454 3.216805 35 H 2.846545 2.273824 6.228482 3.356641 4.118212 36 H 2.454835 7.222923 10.621083 6.054080 6.856543 37 H 4.433099 8.678386 11.348404 6.563554 7.238690 38 H 6.778872 10.754278 12.659953 7.962195 8.729995 39 H 7.115260 9.728493 9.772150 5.791040 7.435778 40 H 4.914252 7.362841 8.002612 3.636351 5.619982 41 H 6.572550 4.511692 2.587930 2.244652 3.715157 42 H 8.874292 4.501552 2.594514 5.984737 6.037918 43 H 7.356550 2.554680 4.505875 5.763236 5.390870 44 H 4.133878 2.331841 6.137819 3.359710 2.076120 45 H 3.536113 3.864926 6.737813 2.713842 2.043652 46 H 4.210904 4.653884 5.519027 2.609272 5.163142 47 H 3.469645 4.388371 6.610958 3.934997 5.954094 48 H 4.613214 3.479313 4.914864 3.342471 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457730 6.418037 0.000000 9 N 9.114854 11.203539 7.625498 0.000000 10 C 1.319911 1.359459 5.741811 9.892485 0.000000 11 C 2.203863 1.320521 5.641907 11.270477 2.087289 12 C 2.435438 3.601308 3.344721 9.965394 3.472421 13 C 3.303311 4.372488 2.957971 9.973680 4.272759 14 C 4.627374 5.866903 2.475138 10.039002 5.723433 15 C 5.746361 6.874840 3.182910 10.375896 6.757495 16 C 4.744599 6.429259 1.302479 8.885835 6.003434 17 C 6.063135 8.060016 2.305037 7.760479 7.381462 18 C 5.260531 7.368933 1.379567 6.862786 6.565681 19 C 8.190557 10.336670 6.483222 1.159634 9.053844 20 C 5.623839 7.852337 2.463277 5.388114 6.850048 21 C 6.506170 8.760161 3.726223 4.831173 7.694561 22 C 7.214888 9.469878 4.871030 3.508440 8.295389 23 C 7.143188 9.353004 5.080213 2.595390 8.126990 24 C 6.345982 8.504650 4.247561 3.510249 7.326836 25 C 5.535506 7.715252 2.868344 4.833078 6.648021 26 C 4.006502 4.281182 4.423664 11.317546 4.601626 27 C 4.350213 4.329978 5.192399 11.495544 4.677922 28 C 5.415372 4.865881 6.543587 12.811318 5.495205 29 C 6.108854 5.333376 7.212178 13.893686 6.176468 30 C 5.870066 5.289934 6.683886 13.756042 6.118653 31 C 4.887232 4.783468 5.352539 12.532893 5.380522 32 H 2.098875 2.150929 6.372593 9.604291 1.080692 33 H 3.231962 2.147883 6.119669 12.209835 3.147005 34 H 3.242368 4.981866 1.940928 8.135437 4.357398 35 H 5.105780 6.107530 3.316849 10.932714 6.143379 36 H 6.933345 8.957784 3.347534 7.717313 8.240904 37 H 6.868966 9.080762 4.065239 5.634845 8.084245 38 H 8.032349 10.272241 5.828227 3.489523 9.083007 39 H 6.610607 8.651892 4.887953 3.492840 7.467549 40 H 5.150333 7.212359 2.524450 5.647086 6.232752 41 H 4.139048 4.397005 4.943532 10.696286 4.476673 42 H 7.045764 6.041385 8.287059 14.896861 6.985876 43 H 6.668372 5.972409 7.441547 14.663991 6.893693 44 H 3.259713 3.972874 4.039774 10.880196 4.124338 45 H 2.514033 4.193958 2.734321 9.117757 3.749464 46 H 5.639137 6.896819 3.003298 9.653002 6.632610 47 H 6.652391 7.873250 3.486012 10.573377 7.727695 48 H 6.077914 6.861588 4.185710 11.333306 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341553 1.553606 0.000000 14 C 4.761322 2.550059 1.564035 0.000000 15 C 5.836555 3.921455 2.559725 1.535478 0.000000 16 C 5.440346 2.967216 2.521455 1.506360 2.487616 17 C 7.216877 4.772979 4.810988 3.917130 4.685155 18 C 6.660105 4.353719 4.258096 3.669365 4.360597 19 C 10.316034 8.894114 8.894562 8.911585 9.277903 20 C 7.360509 5.317584 5.263892 4.932122 5.495777 21 C 8.329509 6.337125 6.494181 6.138177 6.787863 22 C 9.198835 7.409556 7.556980 7.334838 7.902971 23 C 9.201023 7.604560 7.592221 7.529714 7.943127 24 C 8.332453 6.780506 6.574044 6.590290 6.879198 25 C 7.369302 5.594500 5.325802 5.230664 5.568223 26 C 3.217579 2.512080 1.526222 2.538031 3.004590 27 C 3.594269 3.566210 2.532648 3.629437 3.683469 28 C 4.229614 4.701103 3.806255 4.779594 4.687576 29 C 4.541545 5.062636 4.350429 5.133932 5.129475 30 C 4.243719 4.382540 3.848957 4.427862 4.662682 31 C 3.587124 3.107757 2.563075 3.125040 3.627833 32 H 3.130626 4.458666 5.201511 6.632114 7.611723 33 H 1.080525 2.857291 3.530624 4.814847 5.834467 34 H 4.346085 2.647230 1.924677 2.497889 3.087362 35 H 4.881458 2.752517 2.166794 1.092306 2.155049 36 H 8.141601 5.731119 5.870016 4.953893 5.685155 37 H 8.568762 6.484861 6.782005 6.303491 7.067946 38 H 10.027210 8.261969 8.513447 8.264618 8.883902 39 H 8.584728 7.244486 6.919455 7.065961 7.216384 40 H 6.835242 5.128247 4.622226 4.608493 4.788870 41 H 3.891016 3.804669 2.724043 3.871314 3.833887 42 H 5.365184 6.107084 5.433258 6.185850 6.097872 43 H 4.904064 5.065640 4.698151 5.102203 5.376018 44 H 2.740761 1.090564 2.189779 2.811716 4.229970 45 H 3.310524 1.090418 2.180628 2.759273 4.195807 46 H 6.011847 4.217488 2.779039 2.168628 1.091927 47 H 6.795791 4.716812 3.511151 2.172376 1.092462 48 H 5.800207 4.242995 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035209 2.503634 3.719976 1.400000 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203212 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243142 5.750800 10.267268 6.753486 27 C 4.883228 7.243202 6.559687 10.510811 7.371005 28 C 6.139042 8.536736 7.913699 11.847684 8.752717 29 C 6.585593 8.990662 8.553622 12.890561 9.543812 30 C 5.873350 8.211426 7.955669 12.701676 9.082107 31 C 4.526570 6.845388 6.597953 11.457352 7.748652 32 H 6.796875 7.995175 7.091412 8.860783 7.165883 33 H 5.699446 7.612967 7.191138 11.224681 8.043348 34 H 2.465329 4.208093 3.188218 7.078561 3.782466 35 H 2.119893 4.265966 4.328695 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610725 2.939272 37 H 4.822891 2.753925 2.728914 4.585233 2.160665 38 H 6.860234 5.078121 4.649193 2.674221 3.403876 39 H 6.179576 5.875423 4.633396 2.675618 3.403750 40 H 3.776943 4.022120 2.685671 4.594856 2.150317 41 H 4.905700 7.147538 6.289742 9.754632 6.914170 42 H 7.651003 10.058593 9.631642 13.909766 10.615943 43 H 6.516165 8.768628 8.653598 13.591662 9.855015 44 H 3.360076 5.098185 4.953650 9.792533 6.061730 45 H 2.574944 3.925614 3.505208 8.033380 4.421388 46 H 2.772040 4.808910 4.204783 8.592094 5.104844 47 H 2.697991 4.502213 4.416590 9.465951 5.610549 48 H 3.440247 5.717157 5.413431 10.251439 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046844 9.005000 7.912171 6.708798 27 C 8.684996 9.588933 9.348335 8.143246 7.066452 28 C 10.068220 10.972510 10.709577 9.484589 8.431893 29 C 10.821549 11.825505 11.689689 10.520367 9.386269 30 C 10.294529 11.398768 11.425347 10.350090 9.126749 31 C 8.937435 10.065872 10.152137 9.127175 7.871692 32 H 7.919856 8.351861 8.078718 7.333143 6.846614 33 H 9.042456 9.998613 10.057689 9.169790 8.123757 34 H 5.100140 5.985511 5.825320 4.715983 3.535708 35 H 6.793243 8.061651 8.386873 7.535407 6.162837 36 H 2.942325 4.261376 5.271728 5.279892 4.280023 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246942 9.035979 8.663392 7.405607 6.430582 42 H 11.899702 12.892596 12.728957 11.540096 10.427794 43 H 11.020179 12.176578 12.286726 11.258009 10.001991 44 H 6.998814 8.151616 8.473074 7.720522 6.495910 45 H 5.339598 6.428701 6.726409 6.025625 4.851422 46 H 6.463736 7.450397 7.320616 6.160160 4.928934 47 H 6.816350 7.972984 8.115188 7.141711 5.825889 48 H 7.845056 8.947105 8.939461 7.825701 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574493 5.511322 6.296747 7.067132 7.117547 33 H 3.037136 3.513531 3.888546 3.882802 3.446251 34 H 3.197240 3.608349 4.992936 5.876644 5.635546 35 H 2.756840 4.038620 4.997268 5.053576 4.097525 36 H 7.296594 8.318246 9.606653 10.029994 9.206151 37 H 8.305458 9.122026 10.490560 11.129259 10.477964 38 H 10.017959 10.604747 11.989083 12.811828 12.339381 39 H 8.140772 8.187758 9.476516 10.605311 10.576453 40 H 5.904442 6.147486 7.491421 8.494934 8.326466 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920862 4.979269 4.051856 45 H 3.461145 4.469736 5.690344 6.120152 5.428714 46 H 3.332321 3.678971 4.773054 5.479247 5.251495 47 H 4.011554 4.744168 5.669398 5.993667 5.429999 48 H 2.669583 3.206075 3.958819 4.274826 3.880795 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988448 4.161548 0.000000 34 H 4.435701 4.992932 4.912369 0.000000 35 H 2.821874 7.126040 4.730018 3.499226 0.000000 36 H 7.842624 8.806717 8.543776 5.247744 5.211173 37 H 9.099076 8.376352 9.216748 5.630117 6.805306 38 H 10.992043 9.096563 10.831998 7.005987 8.928823 39 H 9.429566 7.383514 9.446995 5.001409 8.073495 40 H 7.129123 6.497492 7.548165 2.760963 5.623675 41 H 3.366816 5.165718 4.088565 3.167177 4.521378 42 H 3.386801 7.828426 4.644951 6.929807 6.061190 43 H 2.135332 7.911401 3.972713 6.557250 4.570007 44 H 2.816147 5.159378 2.707793 3.629714 2.568564 45 H 4.111731 4.597302 3.801688 2.534807 3.068141 46 H 4.260619 7.379386 6.166104 2.657943 3.061181 47 H 4.436038 8.580403 6.759995 3.902091 2.514659 48 H 3.080698 7.836366 5.637030 3.751641 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290396 4.956414 4.301633 0.000000 40 H 4.745895 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795580 10.074085 7.347576 5.466935 42 H 11.094001 12.212360 13.883357 11.584458 9.516836 43 H 9.714088 11.119705 13.085300 11.536948 9.243446 44 H 5.988560 7.000876 8.948041 8.245525 6.077298 45 H 4.831443 5.443106 7.240869 6.601202 4.560213 46 H 5.819977 6.901553 8.477862 6.381190 4.040676 47 H 5.394362 7.007783 8.907634 7.552429 5.154222 48 H 6.715039 8.126549 9.938010 8.087115 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468565 5.976006 4.531986 0.000000 45 H 4.538888 7.175205 6.084289 1.772637 0.000000 46 H 3.518176 6.439737 6.086287 4.761949 4.406865 47 H 4.912603 6.913843 6.011017 4.912796 4.850453 48 H 3.563287 5.176645 4.579738 4.426501 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508374365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083842192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 1.56D-15 for 2379 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3672 3671. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000001259 0.000000750 2 9 0.000000246 0.000001560 0.000001049 3 9 -0.000001043 0.000000256 -0.000000220 4 8 -0.000000294 -0.000000133 -0.000000499 5 7 0.000000964 -0.000000217 0.000000205 6 7 0.000001133 -0.000000856 0.000000301 7 7 0.000001134 -0.000000959 0.000000189 8 7 -0.000000295 0.000000065 -0.000000079 9 7 -0.000000095 -0.000002910 -0.000001610 10 6 0.000001386 -0.000001190 -0.000000035 11 6 0.000001361 -0.000000015 0.000000199 12 6 0.000001026 0.000000408 0.000000362 13 6 -0.000000133 -0.000000008 0.000000396 14 6 -0.000000318 0.000001032 0.000000353 15 6 -0.000001254 0.000001004 0.000000015 16 6 -0.000000246 0.000000722 0.000000174 17 6 0.000000230 0.000000638 0.000000389 18 6 -0.000000198 -0.000000037 0.000000227 19 6 -0.000000562 -0.000001980 -0.000001726 20 6 -0.000000237 -0.000000522 -0.000000409 21 6 0.000000241 -0.000000706 -0.000000150 22 6 0.000000171 -0.000001281 -0.000000732 23 6 0.000000142 -0.000001899 -0.000000863 24 6 -0.000000588 -0.000001487 -0.000001077 25 6 -0.000000283 -0.000001096 -0.000000746 26 6 -0.000000180 0.000000698 0.000000141 27 6 -0.000000568 0.000000311 0.000000069 28 6 -0.000000362 0.000000515 -0.000000200 29 6 -0.000000502 0.000001115 0.000000504 30 6 -0.000000147 0.000001419 0.000000762 31 6 0.000000200 0.000001250 0.000000638 32 1 0.000001500 -0.000001695 -0.000000159 33 1 0.000001260 0.000000192 0.000000775 34 1 -0.000000259 -0.000000193 -0.000000102 35 1 -0.000000075 0.000001374 0.000000779 36 1 0.000000233 0.000000652 0.000000412 37 1 0.000000517 -0.000000409 -0.000000012 38 1 0.000000411 -0.000001417 -0.000000603 39 1 -0.000000753 -0.000001863 -0.000001441 40 1 -0.000000684 -0.000000827 -0.000000823 41 1 -0.000000626 -0.000000086 -0.000000296 42 1 -0.000000445 0.000001226 0.000000443 43 1 0.000000054 0.000001798 0.000001101 44 1 0.000000920 0.000000694 0.000000842 45 1 0.000000692 0.000000002 0.000000504 46 1 -0.000001259 0.000000746 -0.000000178 47 1 -0.000001241 0.000001533 0.000000225 48 1 -0.000001213 0.000001317 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002910 RMS 0.000000852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000127 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -8.82D-11 DEPred=-6.53D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00180 0.00275 0.00312 0.00402 Eigenvalues --- 0.00592 0.00796 0.01040 0.01354 0.01513 Eigenvalues --- 0.01639 0.01775 0.01833 0.01904 0.02053 Eigenvalues --- 0.02073 0.02119 0.02152 0.02173 0.02185 Eigenvalues --- 0.02198 0.02204 0.02212 0.02232 0.02255 Eigenvalues --- 0.02264 0.02292 0.02369 0.02423 0.02531 Eigenvalues --- 0.02589 0.03015 0.03780 0.04274 0.04494 Eigenvalues --- 0.04745 0.05227 0.05346 0.05468 0.05557 Eigenvalues --- 0.05695 0.06061 0.06255 0.07126 0.07206 Eigenvalues --- 0.07981 0.08440 0.09030 0.09176 0.11437 Eigenvalues --- 0.13485 0.13803 0.14354 0.14942 0.15209 Eigenvalues --- 0.15427 0.15827 0.15873 0.15927 0.15985 Eigenvalues --- 0.15986 0.16001 0.16027 0.16193 0.16605 Eigenvalues --- 0.17552 0.18599 0.20368 0.21143 0.21957 Eigenvalues --- 0.22089 0.22229 0.22580 0.22942 0.23667 Eigenvalues --- 0.23926 0.24152 0.24365 0.24500 0.24944 Eigenvalues --- 0.25097 0.25350 0.25515 0.25672 0.26983 Eigenvalues --- 0.28650 0.29396 0.30507 0.31079 0.32108 Eigenvalues --- 0.32551 0.33359 0.34105 0.34391 0.34404 Eigenvalues --- 0.34600 0.34822 0.34888 0.35222 0.35384 Eigenvalues --- 0.35433 0.35511 0.35542 0.35563 0.35615 Eigenvalues --- 0.35691 0.36023 0.36137 0.36298 0.36797 Eigenvalues --- 0.37982 0.39396 0.40594 0.41798 0.42688 Eigenvalues --- 0.43369 0.43963 0.44040 0.45351 0.45680 Eigenvalues --- 0.46307 0.46901 0.47418 0.47662 0.48142 Eigenvalues --- 0.48583 0.48808 0.49344 0.50376 0.51737 Eigenvalues --- 0.52535 0.53040 0.54671 0.55220 0.59321 Eigenvalues --- 0.63503 0.65793 1.26475 Eigenvalue 1 is 2.84D-09 Eigenvector: D5 D6 D7 D18 D19 1 0.37494 0.36477 0.30689 0.19483 0.18323 D17 D32 D64 D63 D68 1 0.16903 0.14493 -0.14344 -0.14107 -0.13959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-6.51317387D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11007 0.13691 0.09490 0.01294 0.64518 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.496840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991763 7.925958 6.672885 2 9 0 -2.016732 10.808383 2.836412 3 9 0 2.401842 9.484253 -0.008816 4 8 0 1.073546 8.395186 4.459986 5 7 0 1.118801 11.162732 5.088449 6 7 0 2.141131 10.899710 5.933413 7 7 0 2.716629 12.529626 4.474702 8 7 0 -0.509364 7.358213 6.484858 9 7 0 3.786687 4.284854 11.984549 10 6 0 3.070466 11.743891 5.526153 11 6 0 1.482717 12.129602 4.227286 12 6 0 -0.105874 10.394602 5.141455 13 6 0 -0.065423 9.168569 4.188093 14 6 0 -1.363910 8.315548 4.368360 15 6 0 -1.368320 7.099402 3.430989 16 6 0 -1.496645 7.856814 5.797018 17 6 0 -2.208048 7.236933 8.038228 18 6 0 -0.889391 7.009065 7.764265 19 6 0 2.996926 4.748054 11.272878 20 6 0 0.111144 6.432781 8.681737 21 6 0 -0.107156 6.404034 10.064315 22 6 0 0.833377 5.849614 10.917477 23 6 0 2.017882 5.320608 10.392509 24 6 0 2.251804 5.352533 9.013684 25 6 0 1.302030 5.905758 8.169083 26 6 0 0.056820 9.654383 2.746429 27 6 0 1.182317 9.332436 1.990233 28 6 0 1.304653 9.809485 0.695288 29 6 0 0.340834 10.608756 0.103115 30 6 0 -0.787648 10.936438 0.846312 31 6 0 -0.908124 10.458267 2.139707 32 1 0 4.035982 11.799260 6.008447 33 1 0 0.825735 12.505559 3.456205 34 1 0 0.919311 7.960268 5.317116 35 1 0 -2.220492 8.950654 4.131635 36 1 0 -2.756242 7.023418 8.943605 37 1 0 -1.010058 6.833098 10.484825 38 1 0 0.659236 5.832698 11.987168 39 1 0 3.171020 4.943638 8.610104 40 1 0 1.477350 5.927341 7.100006 41 1 0 1.958709 8.715604 2.422274 42 1 0 0.471857 10.964766 -0.911446 43 1 0 -1.573589 11.558385 0.434848 44 1 0 -0.944847 11.045787 4.893641 45 1 0 -0.215952 10.058808 6.173025 46 1 0 -0.485722 6.482549 3.612152 47 1 0 -2.261924 6.493590 3.598128 48 1 0 -1.360945 7.421097 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652293 4.243740 4.787549 0.000000 5 N 5.466614 3.876700 5.517753 2.838367 0.000000 6 N 5.978011 5.185324 6.114047 3.095701 1.352148 7 N 7.655816 5.296356 5.429118 4.448993 2.190467 8 N 2.553427 5.242804 7.427178 2.771466 4.367521 9 N 9.349801 12.646126 13.145050 8.993053 10.098466 10 C 7.255496 5.830049 6.015722 4.042058 2.082865 11 C 6.608521 3.990776 5.078113 3.763966 1.344945 12 C 4.094855 3.022552 5.800230 2.419318 1.446603 13 C 4.035063 2.885072 4.878637 1.403317 2.487913 14 C 2.848249 2.997877 5.891216 2.440477 3.845625 15 C 3.718690 3.811889 5.633284 2.949677 5.044164 16 C 1.734157 4.212771 7.180144 2.946758 4.274543 17 C 1.718465 6.312745 9.542350 4.991415 5.931358 18 C 2.540033 6.323721 8.796565 4.085671 5.333457 19 C 8.192887 11.534224 12.249993 7.963445 9.106185 20 C 3.986614 7.605365 9.491285 4.753992 6.024909 21 C 4.705210 8.676828 10.828240 6.063600 6.993383 22 C 6.079428 9.900309 11.621297 6.945272 7.892290 23 C 6.761656 10.172924 11.210305 6.748306 7.941776 24 C 6.292602 9.281454 9.924672 5.601981 7.102786 25 C 4.975587 7.967891 8.994067 4.472902 6.095871 26 C 5.262923 2.374748 3.622078 2.357029 2.981271 27 C 6.428714 3.623307 2.346590 2.643852 3.599023 28 C 7.598588 4.076004 1.343638 4.028226 4.600618 29 C 7.839993 3.615090 2.350487 4.941567 5.075991 30 C 6.918820 2.342550 3.607344 4.793813 4.656338 31 C 5.594984 1.355356 4.064570 3.683344 3.646886 32 H 8.051903 6.904998 6.651100 4.770899 3.124342 33 H 6.774443 3.368111 4.859915 4.238415 2.133845 34 H 4.139539 4.783931 5.734630 0.973455 3.216809 35 H 2.846544 2.273824 6.228486 3.356642 4.118210 36 H 2.454835 7.222925 10.621081 6.054078 6.856537 37 H 4.433100 8.678393 11.348400 6.563552 7.238691 38 H 6.778873 10.754282 12.659943 7.962190 8.729993 39 H 7.115260 9.728490 9.772134 5.791032 7.435777 40 H 4.914252 7.362840 8.002603 3.636347 5.619985 41 H 6.572550 4.511692 2.587931 2.244649 3.715155 42 H 8.874294 4.501552 2.594514 5.984735 6.037919 43 H 7.356551 2.554679 4.505875 5.763236 5.390872 44 H 4.133873 2.331842 6.137817 3.359710 2.076119 45 H 3.536104 3.864927 6.737813 2.713844 2.043653 46 H 4.210909 4.653880 5.519027 2.609275 5.163144 47 H 3.469651 4.388367 6.610962 3.935000 5.954095 48 H 4.613218 3.479307 4.914870 3.342476 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457737 6.418043 0.000000 9 N 9.114846 11.203530 7.625496 0.000000 10 C 1.319911 1.359459 5.741818 9.892476 0.000000 11 C 2.203863 1.320521 5.641913 11.270470 2.087289 12 C 2.435439 3.601307 3.344726 9.965389 3.472421 13 C 3.303312 4.372490 2.957972 9.973672 4.272762 14 C 4.627375 5.866904 2.475137 10.038998 5.723435 15 C 5.746365 6.874844 3.182908 10.375893 6.757500 16 C 4.744601 6.429260 1.302479 8.885833 6.003436 17 C 6.063130 8.060010 2.305037 7.760481 7.381457 18 C 5.260532 7.368935 1.379567 6.862785 6.565682 19 C 8.190552 10.336664 6.483219 1.159634 9.053838 20 C 5.623842 7.852339 2.463277 5.388114 6.850051 21 C 6.506170 8.760160 3.726223 4.831173 7.694561 22 C 7.214886 9.469876 4.871030 3.508441 8.295387 23 C 7.143186 9.353001 5.080211 2.595389 8.126987 24 C 6.345982 8.504651 4.247559 3.510248 7.326837 25 C 5.535510 7.715256 2.868342 4.833077 6.648025 26 C 4.006502 4.281184 4.423665 11.317535 4.601627 27 C 4.350212 4.329980 5.192398 11.495529 4.677922 28 C 5.415370 4.865883 6.543586 12.811302 5.495205 29 C 6.108854 5.333378 7.212178 13.893672 6.176469 30 C 5.870067 5.289936 6.683887 13.756032 6.118654 31 C 4.887232 4.783469 5.352541 12.532885 5.380523 32 H 2.098875 2.150930 6.372600 9.604282 1.080692 33 H 3.231962 2.147882 6.119674 12.209827 3.147005 34 H 3.242374 4.981872 1.940928 8.135427 4.357404 35 H 5.105779 6.107528 3.316849 10.932710 6.143377 36 H 6.933337 8.957776 3.347534 7.717317 8.240896 37 H 6.868965 9.080761 4.065240 5.634845 8.084244 38 H 8.032346 10.272237 5.828227 3.489524 9.083003 39 H 6.610608 8.651892 4.887951 3.492839 7.467550 40 H 5.150339 7.212364 2.524447 5.647084 6.232759 41 H 4.139045 4.397007 4.943530 10.696268 4.476672 42 H 7.045764 6.041389 8.287058 14.896845 6.985877 43 H 6.668374 5.972412 7.441548 14.663983 6.893696 44 H 3.259713 3.972871 4.039780 10.880193 4.124337 45 H 2.514035 4.193958 2.734327 9.117756 3.749466 46 H 5.639142 6.896825 3.003296 9.652998 6.632616 47 H 6.652394 7.873253 3.486008 10.573376 7.727699 48 H 6.077919 6.861593 4.185709 11.333302 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553606 0.000000 14 C 4.761323 2.550058 1.564036 0.000000 15 C 5.836558 3.921454 2.559726 1.535478 0.000000 16 C 5.440347 2.967217 2.521455 1.506360 2.487616 17 C 7.216872 4.772976 4.810987 3.917131 4.685158 18 C 6.660106 4.353721 4.258096 3.669365 4.360598 19 C 10.316029 8.894111 8.894555 8.911581 9.277900 20 C 7.360511 5.317586 5.263891 4.932122 5.495776 21 C 8.329510 6.337127 6.494180 6.138177 6.787863 22 C 9.198834 7.409557 7.556977 7.334837 7.902970 23 C 9.201021 7.604559 7.592216 7.529712 7.943125 24 C 8.332453 6.780505 6.574039 6.590287 6.879195 25 C 7.369304 5.594501 5.325799 5.230661 5.568221 26 C 3.217581 2.512079 1.526222 2.538033 3.004591 27 C 3.594272 3.566208 2.532647 3.629438 3.683472 28 C 4.229617 4.701101 3.806255 4.779595 4.687578 29 C 4.541548 5.062636 4.350429 5.133933 5.129475 30 C 4.243722 4.382540 3.848957 4.427862 4.662679 31 C 3.587125 3.107757 2.563076 3.125041 3.627832 32 H 3.130627 4.458666 5.201514 6.632116 7.611729 33 H 1.080525 2.857290 3.530628 4.814849 5.834470 34 H 4.346091 2.647233 1.924678 2.497891 3.087364 35 H 4.881456 2.752514 2.166794 1.092306 2.155049 36 H 8.141594 5.731114 5.870014 4.953893 5.685159 37 H 8.568762 6.484864 6.782005 6.303492 7.067947 38 H 10.027208 8.261969 8.513444 8.264617 8.883902 39 H 8.584727 7.244484 6.919449 7.065957 7.216381 40 H 6.835246 5.128249 4.622222 4.608490 4.788867 41 H 3.891019 3.804666 2.724042 3.871316 3.833893 42 H 5.365188 6.107084 5.433258 6.185850 6.097871 43 H 4.904067 5.065642 4.698152 5.102202 5.376013 44 H 2.740757 1.090564 2.189779 2.811714 4.229968 45 H 3.310524 1.090418 2.180628 2.759271 4.195807 46 H 6.011851 4.217488 2.779039 2.168628 1.091927 47 H 6.795794 4.716811 3.511152 2.172376 1.092462 48 H 5.800211 4.242994 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203214 4.267410 1.435756 2.792726 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155224 3.756301 2.486662 3.721088 1.399563 26 C 3.866601 6.243142 5.750799 10.267259 6.753485 27 C 4.883228 7.243201 6.559685 10.510798 7.371001 28 C 6.139043 8.536736 7.913698 11.847670 8.752712 29 C 6.585594 8.990662 8.553621 12.890549 9.543809 30 C 5.873351 8.211427 7.955670 12.701668 9.082106 31 C 4.526571 6.845389 6.597954 11.457346 7.748653 32 H 6.796877 7.995170 7.091414 8.860777 7.165887 33 H 5.699447 7.612963 7.191140 11.224675 8.043350 34 H 2.465330 4.208092 3.188216 7.078552 3.782463 35 H 2.119892 4.265966 4.328695 9.791867 5.699091 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822892 2.753924 2.728914 4.585233 2.160665 38 H 6.860234 5.078122 4.649193 2.674222 3.403876 39 H 6.179574 5.875424 4.633396 2.675617 3.403750 40 H 3.776942 4.022121 2.685671 4.594855 2.150317 41 H 4.905700 7.147536 6.289738 9.754616 6.914164 42 H 7.651004 10.058593 9.631642 13.909753 10.615940 43 H 6.516166 8.768629 8.653599 13.591655 9.855015 44 H 3.360077 5.098183 4.953653 9.792532 6.061734 45 H 2.574943 3.925609 3.505209 8.033380 4.421391 46 H 2.772041 4.808913 4.204784 8.592092 5.104843 47 H 2.697990 4.502216 4.416589 9.465950 5.610547 48 H 3.440248 5.717160 5.413432 10.251436 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008939 9.046840 9.004994 7.912164 6.708793 27 C 8.684992 9.588926 9.348325 8.143236 7.066445 28 C 10.068216 10.972503 10.709566 9.484578 8.431886 29 C 10.821547 11.825500 11.689681 10.520357 9.386262 30 C 10.294529 11.398766 11.425341 10.350083 9.126744 31 C 8.937436 10.065871 10.152133 9.127170 7.871690 32 H 7.919855 8.351858 8.078716 7.333145 6.846620 33 H 9.042456 9.998612 10.057687 9.169789 8.123758 34 H 5.100137 5.985506 5.825314 4.715976 3.535703 35 H 6.793243 8.061651 8.386870 7.535404 6.162835 36 H 2.942326 4.261379 5.271731 5.279895 4.280025 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035969 8.663380 7.405595 6.430573 42 H 11.899700 12.892590 12.728948 11.540085 10.427787 43 H 11.020180 12.176578 12.286722 11.258003 10.001987 44 H 6.998819 8.151619 8.473075 7.720523 6.495912 45 H 5.339601 6.428703 6.726411 6.025627 4.851426 46 H 6.463736 7.450396 7.320614 6.160157 4.928931 47 H 6.816350 7.972983 8.115187 7.141709 5.825886 48 H 7.845056 8.947104 8.939459 7.825698 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574494 5.511322 6.296747 7.067133 7.117549 33 H 3.037140 3.513536 3.888552 3.882809 3.446256 34 H 3.197240 3.608347 4.992934 5.876643 5.635547 35 H 2.756842 4.038623 4.997271 5.053579 4.097527 36 H 7.296593 8.318245 9.606652 10.029994 9.206152 37 H 8.305459 9.122023 10.490558 11.129259 10.477967 38 H 10.017955 10.604739 11.989076 12.811823 12.339380 39 H 8.140764 8.187746 9.476502 10.605299 10.576444 40 H 5.904437 6.147479 7.491413 8.494927 8.326461 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986249 4.920860 4.979268 4.051856 45 H 3.461145 4.469735 5.690344 6.120152 5.428715 46 H 3.332320 3.678972 4.773054 5.479244 5.251491 47 H 4.011555 4.744172 5.669401 5.993668 5.429998 48 H 2.669586 3.206082 3.958824 4.274826 3.880792 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435702 4.992939 4.912374 0.000000 35 H 2.821876 7.126039 4.730016 3.499227 0.000000 36 H 7.842624 8.806709 8.543769 5.247742 5.211173 37 H 9.099079 8.376350 9.216749 5.630115 6.805308 38 H 10.992043 9.096558 10.831996 7.005982 8.928823 39 H 9.429559 7.383517 9.446993 5.001401 8.073491 40 H 7.129120 6.497501 7.548168 2.760959 5.623672 41 H 3.366816 5.165717 4.088570 3.167174 4.521381 42 H 3.386801 7.828428 4.644959 6.929806 6.061193 43 H 2.135332 7.911404 3.972718 6.557250 4.570008 44 H 2.816146 5.159377 2.707789 3.629717 2.568560 45 H 4.111731 4.597304 3.801686 2.534812 3.068136 46 H 4.260616 7.379394 6.166108 2.657945 3.061181 47 H 4.436038 8.580407 6.759997 3.902092 2.514659 48 H 3.080696 7.836373 5.637034 3.751644 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336822 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795575 10.074074 7.347561 5.466927 42 H 11.094002 12.212360 13.883352 11.584445 9.516828 43 H 9.714089 11.119709 13.085300 11.536940 9.243441 44 H 5.988557 7.000882 8.948045 8.245524 6.077300 45 H 4.831436 5.443108 7.240871 6.601204 4.560217 46 H 5.819982 6.901554 8.477861 6.381186 4.040673 47 H 5.394367 7.007784 8.907634 7.552426 5.154218 48 H 6.715042 8.126550 9.938009 8.087111 5.700703 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468562 5.976006 4.531986 0.000000 45 H 4.538886 7.175205 6.084290 1.772637 0.000000 46 H 3.518179 6.439733 6.086281 4.761947 4.406867 47 H 4.912608 6.913843 6.011014 4.912794 4.850451 48 H 3.563296 5.176644 4.579731 4.426498 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322645 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508070889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083538771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3662 3660. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000001230 0.000000719 2 9 0.000000359 0.000001572 0.000001115 3 9 -0.000001064 0.000000305 -0.000000192 4 8 -0.000000648 -0.000000286 -0.000000115 5 7 0.000000900 -0.000000324 0.000000767 6 7 0.000001140 -0.000001027 -0.000000102 7 7 0.000001587 -0.000000709 0.000000272 8 7 -0.000000253 0.000000314 -0.000000089 9 7 -0.000000317 -0.000002761 -0.000001757 10 6 0.000001036 -0.000001161 -0.000000084 11 6 0.000001554 -0.000000238 0.000000284 12 6 0.000000864 0.000000351 0.000000586 13 6 0.000000184 0.000000266 0.000000317 14 6 -0.000000299 0.000000938 0.000000338 15 6 -0.000001049 0.000001096 0.000000053 16 6 0.000000044 0.000000635 0.000000308 17 6 0.000000068 0.000000539 0.000000316 18 6 -0.000000089 0.000000023 0.000000050 19 6 -0.000000056 -0.000002358 -0.000001238 20 6 -0.000000101 -0.000000495 -0.000000329 21 6 0.000000268 -0.000000770 -0.000000334 22 6 0.000000183 -0.000001275 -0.000000699 23 6 -0.000000149 -0.000001717 -0.000001071 24 6 -0.000000576 -0.000001500 -0.000001143 25 6 -0.000000366 -0.000000963 -0.000000746 26 6 -0.000000244 0.000000635 0.000000207 27 6 -0.000000497 0.000000361 -0.000000094 28 6 -0.000000386 0.000000403 -0.000000136 29 6 -0.000000498 0.000001100 0.000000497 30 6 -0.000000051 0.000001432 0.000000699 31 6 0.000000013 0.000001059 0.000000664 32 1 0.000001453 -0.000001700 -0.000000269 33 1 0.000001098 0.000000260 0.000000595 34 1 -0.000000322 -0.000000021 -0.000000392 35 1 -0.000000115 0.000001392 0.000000670 36 1 0.000000182 0.000000601 0.000000476 37 1 0.000000471 -0.000000427 -0.000000007 38 1 0.000000443 -0.000001450 -0.000000599 39 1 -0.000000757 -0.000001853 -0.000001410 40 1 -0.000000718 -0.000000821 -0.000000789 41 1 -0.000000694 -0.000000075 -0.000000380 42 1 -0.000000475 0.000001226 0.000000438 43 1 0.000000085 0.000001852 0.000001093 44 1 0.000000847 0.000000668 0.000000861 45 1 0.000000823 0.000000107 0.000000424 46 1 -0.000001306 0.000000746 -0.000000194 47 1 -0.000001334 0.000001469 0.000000236 48 1 -0.000001205 0.000001352 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002761 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 0.000000348 RMS 0.000000074 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -3.64D-11 DEPred=-8.50D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00219 0.00351 0.00491 0.00544 Eigenvalues --- 0.00616 0.00809 0.01199 0.01298 0.01362 Eigenvalues --- 0.01628 0.01771 0.01866 0.01930 0.02040 Eigenvalues --- 0.02090 0.02126 0.02155 0.02172 0.02185 Eigenvalues --- 0.02200 0.02208 0.02217 0.02225 0.02247 Eigenvalues --- 0.02272 0.02320 0.02427 0.02438 0.02544 Eigenvalues --- 0.02724 0.03008 0.03412 0.04396 0.04581 Eigenvalues --- 0.04754 0.05166 0.05260 0.05535 0.05558 Eigenvalues --- 0.05717 0.06009 0.06496 0.06853 0.07180 Eigenvalues --- 0.08234 0.08365 0.08962 0.09299 0.11786 Eigenvalues --- 0.13337 0.14084 0.14264 0.14741 0.15382 Eigenvalues --- 0.15786 0.15847 0.15934 0.15971 0.15993 Eigenvalues --- 0.15999 0.16028 0.16030 0.16651 0.17386 Eigenvalues --- 0.17966 0.19424 0.20667 0.21273 0.21915 Eigenvalues --- 0.22118 0.22249 0.22604 0.22819 0.23397 Eigenvalues --- 0.23746 0.24037 0.24473 0.24689 0.25017 Eigenvalues --- 0.25138 0.25277 0.25542 0.26064 0.28046 Eigenvalues --- 0.28837 0.29387 0.30347 0.31006 0.32193 Eigenvalues --- 0.33358 0.33531 0.33807 0.34062 0.34501 Eigenvalues --- 0.34622 0.34713 0.35080 0.35270 0.35358 Eigenvalues --- 0.35449 0.35519 0.35549 0.35593 0.35631 Eigenvalues --- 0.35651 0.36017 0.36217 0.36673 0.36993 Eigenvalues --- 0.38133 0.39072 0.41398 0.41840 0.42510 Eigenvalues --- 0.43107 0.43841 0.44109 0.45079 0.45616 Eigenvalues --- 0.46341 0.46825 0.47498 0.47698 0.47930 Eigenvalues --- 0.48166 0.48608 0.49380 0.50031 0.50887 Eigenvalues --- 0.53002 0.53444 0.54714 0.55317 0.59283 Eigenvalues --- 0.64026 0.65881 1.27638 Eigenvalue 1 is 6.79D-08 Eigenvector: D7 D34 D33 D37 D31 1 0.23021 0.21419 0.20938 0.19898 0.19541 D36 D30 D5 D75 D6 1 0.19417 0.19059 0.18040 0.16567 0.15382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.82960024D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14018 0.05396 0.58841 0.20785 0.00960 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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2.04157 D51 -1.06663 0.00000 0.00000 0.00001 0.00001 -1.06663 D52 -2.13257 0.00000 0.00000 0.00001 0.00001 -2.13256 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04242 D54 1.00485 0.00000 0.00000 -0.00001 -0.00001 1.00484 D55 3.10197 0.00000 0.00000 -0.00001 -0.00001 3.10196 D56 -1.08960 0.00000 0.00000 -0.00001 -0.00001 -1.08960 D57 -1.13364 0.00000 0.00000 -0.00001 -0.00001 -1.13365 D58 0.96348 0.00000 0.00000 -0.00001 -0.00001 0.96347 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08273 0.00000 0.00000 -0.00001 -0.00001 3.08272 D61 -1.10334 0.00000 0.00000 -0.00001 -0.00001 -1.10335 D62 0.98828 0.00000 0.00000 -0.00001 -0.00001 0.98827 D63 2.36780 0.00000 0.00000 0.00000 0.00001 2.36780 D64 -0.78837 0.00000 0.00000 0.00001 0.00001 -0.78836 D65 -1.76712 0.00000 0.00000 0.00000 0.00000 -1.76712 D66 1.35990 0.00000 0.00000 0.00001 0.00001 1.35991 D67 0.30781 0.00000 0.00000 0.00000 0.00001 0.30782 D68 -2.84836 0.00000 0.00000 0.00001 0.00001 -2.84834 D69 -0.01460 0.00000 0.00000 -0.00001 -0.00001 -0.01460 D70 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10361 0.00000 0.00000 0.00000 -0.00001 3.10360 D72 -0.02670 0.00000 0.00000 0.00000 0.00001 -0.02669 D73 2.83211 0.00000 0.00000 0.00000 0.00000 2.83211 D74 -0.30780 0.00000 0.00000 0.00000 0.00000 -0.30780 D75 -0.32128 0.00000 0.00000 -0.00001 -0.00001 -0.32129 D76 2.82199 0.00000 0.00000 0.00000 -0.00001 2.82198 D77 3.13137 0.00000 0.00000 0.00000 -0.00001 3.13136 D78 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01190 0.00000 0.00000 -0.00001 -0.00001 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 -0.00001 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00001 0.00001 -3.13920 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00469 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00001 0.00001 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 -0.00001 3.10728 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00001 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.553712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991772 7.925942 6.672884 2 9 0 -2.016732 10.808396 2.836405 3 9 0 2.401839 9.484242 -0.008817 4 8 0 1.073534 8.395180 4.459978 5 7 0 1.118796 11.162709 5.088459 6 7 0 2.141116 10.899670 5.933430 7 7 0 2.716646 12.529588 4.474733 8 7 0 -0.509369 7.358218 6.484857 9 7 0 3.786706 4.284890 11.984541 10 6 0 3.070462 11.743846 5.526184 11 6 0 1.482732 12.129578 4.227301 12 6 0 -0.105885 10.394594 5.141453 13 6 0 -0.065436 9.168563 4.188088 14 6 0 -1.363920 8.315544 4.368355 15 6 0 -1.368327 7.099397 3.430986 16 6 0 -1.496654 7.856808 5.797015 17 6 0 -2.208054 7.236922 8.038227 18 6 0 -0.889394 7.009071 7.764265 19 6 0 2.996944 4.748084 11.272866 20 6 0 0.111144 6.432793 8.681735 21 6 0 -0.107151 6.404047 10.064312 22 6 0 0.833385 5.849626 10.917471 23 6 0 2.017894 5.320630 10.392500 24 6 0 2.251813 5.352563 9.013675 25 6 0 1.302031 5.905779 8.169076 26 6 0 0.056812 9.654382 2.746424 27 6 0 1.182308 9.332427 1.990228 28 6 0 1.304653 9.809484 0.695286 29 6 0 0.340844 10.608771 0.103117 30 6 0 -0.787638 10.936458 0.846314 31 6 0 -0.908124 10.458277 2.139703 32 1 0 4.035974 11.799201 6.008489 33 1 0 0.825763 12.505545 3.456214 34 1 0 0.919307 7.960274 5.317116 35 1 0 -2.220501 8.950651 4.131630 36 1 0 -2.756246 7.023399 8.943604 37 1 0 -1.010055 6.833107 10.484822 38 1 0 0.659247 5.832706 11.987163 39 1 0 3.171033 4.943680 8.610093 40 1 0 1.477350 5.927371 7.099998 41 1 0 1.958692 8.715585 2.422269 42 1 0 0.471877 10.964790 -0.911439 43 1 0 -1.573571 11.558415 0.434853 44 1 0 -0.944850 11.045787 4.893630 45 1 0 -0.215978 10.058798 6.173020 46 1 0 -0.485723 6.482552 3.612146 47 1 0 -2.261926 6.493579 3.598130 48 1 0 -1.360958 7.421092 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896714 0.000000 3 F 8.727226 5.419635 0.000000 4 O 4.652295 4.243742 4.787545 0.000000 5 N 5.466611 3.876703 5.517760 2.838354 0.000000 6 N 5.977992 5.185325 6.114059 3.095685 1.352148 7 N 7.655812 5.296365 5.429130 4.448974 2.190466 8 N 2.553427 5.242812 7.427175 2.771463 4.367494 9 N 9.349798 12.646122 13.145028 8.993043 10.098419 10 C 7.255480 5.830054 6.015738 4.042040 2.082864 11 C 6.608526 3.990785 5.078116 3.763949 1.344946 12 C 4.094858 3.022551 5.800233 2.419317 1.446601 13 C 4.035067 2.885075 4.878638 1.403316 2.487909 14 C 2.848253 2.997891 5.891217 2.440475 3.845618 15 C 3.718689 3.811906 5.633284 2.949671 5.044155 16 C 1.734157 4.212786 7.180145 2.946757 4.274531 17 C 1.718466 6.312764 9.542353 4.991418 5.931346 18 C 2.540031 6.323730 8.796562 4.085670 5.333430 19 C 8.192884 11.534220 12.249969 7.963433 9.106138 20 C 3.986610 7.605369 9.491276 4.753986 6.024872 21 C 4.705209 8.676833 10.828231 6.063595 6.993348 22 C 6.079427 9.900313 11.621285 6.945267 7.892255 23 C 6.761653 10.172923 11.210285 6.748295 7.941732 24 C 6.292596 9.281447 9.924649 5.601965 7.102735 25 C 4.975580 7.967887 8.994049 4.472888 6.095825 26 C 5.262932 2.374749 3.622079 2.357028 2.981273 27 C 6.428717 3.623308 2.346590 2.643848 3.599028 28 C 7.598597 4.076005 1.343637 4.028223 4.600623 29 C 7.840008 3.615091 2.350488 4.941564 5.075991 30 C 6.918839 2.342550 3.607345 4.793811 4.656337 31 C 5.595002 1.355356 4.064571 3.683343 3.646888 32 H 8.051879 6.905003 6.651121 4.770880 3.124340 33 H 6.774460 3.368124 4.859910 4.238401 2.133847 34 H 4.139544 4.783937 5.734627 0.973455 3.216779 35 H 2.846552 2.273839 6.228487 3.356639 4.118206 36 H 2.454837 7.222947 10.621084 6.054081 6.856528 37 H 4.433098 8.678399 11.348392 6.563548 7.238660 38 H 6.778874 10.754289 12.659932 7.962186 8.729961 39 H 7.115253 9.728478 9.772102 5.791011 7.435718 40 H 4.914241 7.362829 8.002579 3.636324 5.619930 41 H 6.572546 4.511692 2.587932 2.244643 3.715160 42 H 8.874312 4.501552 2.594513 5.984732 6.037918 43 H 7.356574 2.554677 4.505876 5.763233 5.390870 44 H 4.133892 2.331837 6.137812 3.359709 2.076118 45 H 3.536095 3.864921 6.737819 2.713850 2.043652 46 H 4.210911 4.653890 5.519016 2.609261 5.163124 47 H 3.469647 4.388393 6.610963 3.934992 5.954086 48 H 4.613216 3.479322 4.914874 3.342473 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457694 6.418010 0.000000 9 N 9.114781 11.203450 7.625492 0.000000 10 C 1.319911 1.359459 5.741775 9.892390 0.000000 11 C 2.203865 1.320520 5.641889 11.270412 2.087289 12 C 2.435436 3.601305 3.344715 9.965370 3.472418 13 C 3.303305 4.372486 2.957968 9.973662 4.272756 14 C 4.627359 5.866899 2.475139 10.038994 5.723423 15 C 5.746346 6.874837 3.182911 10.375891 6.757485 16 C 4.744576 6.429246 1.302479 8.885829 6.003413 17 C 6.063100 8.059993 2.305039 7.760479 7.381427 18 C 5.260486 7.368898 1.379568 6.862784 6.565635 19 C 8.190485 10.336586 6.483214 1.159635 9.053753 20 C 5.623785 7.852287 2.463274 5.388114 6.849988 21 C 6.506114 8.760107 3.726221 4.831172 7.694497 22 C 7.214830 9.469818 4.871027 3.508438 8.295319 23 C 7.143121 9.352930 5.080207 2.595389 8.126908 24 C 6.345909 8.504573 4.247552 3.510252 7.326750 25 C 5.535443 7.715190 2.868334 4.833080 6.647950 26 C 4.006504 4.281189 4.423665 11.317524 4.601632 27 C 4.350219 4.329988 5.192395 11.495513 4.677933 28 C 5.415379 4.865892 6.543586 12.811284 5.495218 29 C 6.108858 5.333385 7.212181 13.893655 6.176477 30 C 5.870068 5.289942 6.683892 13.756020 6.118660 31 C 4.887234 4.783477 5.352545 12.532876 5.380529 32 H 2.098874 2.150930 6.372551 9.604176 1.080692 33 H 3.231963 2.147881 6.119660 12.209779 3.147005 34 H 3.242332 4.981834 1.940929 8.135415 4.357361 35 H 5.105767 6.107530 3.316850 10.932706 6.143371 36 H 6.933310 8.957760 3.347535 7.717314 8.240868 37 H 6.868915 9.080714 4.065236 5.634845 8.084186 38 H 8.032294 10.272182 5.828226 3.489518 9.082939 39 H 6.610528 8.651802 4.887942 3.492843 7.467454 40 H 5.150265 7.212291 2.524435 5.647090 6.232678 41 H 4.139053 4.397013 4.943521 10.696249 4.476683 42 H 7.045767 6.041393 8.287063 14.896827 6.985884 43 H 6.668373 5.972417 7.441555 14.663970 6.893699 44 H 3.259712 3.972869 4.039779 10.880182 4.124335 45 H 2.514034 4.193956 2.734311 9.117744 3.749463 46 H 5.639111 6.896801 3.003301 9.652997 6.632586 47 H 6.652372 7.873247 3.486008 10.573370 7.727681 48 H 6.077910 6.861596 4.185713 11.333301 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341552 1.553607 0.000000 14 C 4.761321 2.550055 1.564033 0.000000 15 C 5.836555 3.921451 2.559722 1.535478 0.000000 16 C 5.440341 2.967214 2.521455 1.506362 2.487616 17 C 7.216865 4.772977 4.810990 3.917135 4.685160 18 C 6.660082 4.353711 4.258093 3.669366 4.360601 19 C 10.315973 8.894091 8.894543 8.911576 9.277896 20 C 7.360475 5.317571 5.263884 4.932120 5.495776 21 C 8.329474 6.337114 6.494175 6.138177 6.787864 22 C 9.198795 7.409545 7.556972 7.334836 7.902969 23 C 9.200970 7.604541 7.592206 7.529708 7.943122 24 C 8.332394 6.780481 6.574024 6.590279 6.879190 25 C 7.369255 5.594478 5.325785 5.230654 5.568216 26 C 3.217583 2.512080 1.526224 2.538036 3.004595 27 C 3.594274 3.566210 2.532647 3.629438 3.683469 28 C 4.229620 4.701103 3.806256 4.779600 4.687584 29 C 4.541548 5.062634 4.350430 5.133942 5.129491 30 C 4.243723 4.382536 3.848959 4.427874 4.662699 31 C 3.587131 3.107756 2.563078 3.125052 3.627847 32 H 3.130627 4.458662 5.201507 6.632101 7.611711 33 H 1.080525 2.857292 3.530627 4.814855 5.834476 34 H 4.346061 2.647223 1.924678 2.497897 3.087371 35 H 4.881461 2.752510 2.166790 1.092305 2.155051 36 H 8.141591 5.731118 5.870019 4.953898 5.685160 37 H 8.568732 6.484852 6.782000 6.303492 7.067947 38 H 10.027172 8.261961 8.513441 8.264618 8.883903 39 H 8.584659 7.244455 6.919429 7.065947 7.216374 40 H 6.835188 5.128218 4.622200 4.608477 4.788859 41 H 3.891019 3.804670 2.724041 3.871309 3.833879 42 H 5.365185 6.107081 5.433260 6.185862 6.097890 43 H 4.904067 5.065635 4.698153 5.102216 5.376038 44 H 2.740757 1.090564 2.189778 2.811718 4.229970 45 H 3.310524 1.090418 2.180628 2.759261 4.195797 46 H 6.011833 4.217478 2.779029 2.168627 1.091928 47 H 6.795793 4.716808 3.511148 2.172376 1.092461 48 H 5.800215 4.242993 2.824063 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226543 1.365956 0.000000 19 C 7.735731 6.614319 5.703155 0.000000 20 C 3.596448 2.537599 1.474762 4.228481 0.000000 21 C 4.717103 3.035209 2.503633 3.719977 1.400000 22 C 5.973017 4.411914 3.775578 2.453709 2.420792 23 C 6.316861 5.203212 4.267409 1.435755 2.792727 24 C 5.537974 4.938899 3.764602 2.454498 2.420650 25 C 4.155216 3.756297 2.486658 3.721089 1.399562 26 C 3.866605 6.243149 5.750800 10.267247 6.753480 27 C 4.883228 7.243203 6.559683 10.510780 7.370992 28 C 6.139048 8.536743 7.913698 11.847651 8.752706 29 C 6.585603 8.990674 8.553625 12.890532 9.543805 30 C 5.873363 8.211442 7.955676 12.701655 9.082105 31 C 4.526582 6.845403 6.597960 11.457336 7.748652 32 H 6.796849 7.995131 7.091357 8.860672 7.165811 33 H 5.699451 7.612969 7.191127 11.224629 8.043324 34 H 2.465335 4.208096 3.188217 7.078539 3.782457 35 H 2.119895 4.265973 4.328697 9.791862 5.699090 36 H 3.490295 1.079728 2.208207 6.610727 2.939271 37 H 4.822891 2.753923 2.728911 4.585235 2.160663 38 H 6.860235 5.078123 4.649192 2.674220 3.403877 39 H 6.179565 5.875421 4.633393 2.675617 3.403749 40 H 3.776929 4.022114 2.685666 4.594857 2.150316 41 H 4.905694 7.147532 6.289731 9.754595 6.914151 42 H 7.651015 10.058607 9.631647 13.909734 10.615936 43 H 6.516180 8.768647 8.653607 13.591643 9.855015 44 H 3.360086 5.098198 4.953655 9.792520 6.061729 45 H 2.574932 3.925602 3.505194 8.033367 4.421376 46 H 2.772041 4.808918 4.204790 8.592088 5.104846 47 H 2.697986 4.502214 4.416589 9.465942 5.610543 48 H 3.440247 5.717161 5.413435 10.251432 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399462 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413709 2.788631 2.408003 1.386175 0.000000 26 C 8.008936 9.046836 9.004984 7.912150 6.708781 27 C 8.684984 9.588917 9.348310 8.143216 7.066428 28 C 10.068210 10.972495 10.709551 9.484558 8.431871 29 C 10.821543 11.825494 11.689668 10.520340 9.386250 30 C 10.294528 11.398762 11.425332 10.350069 9.126735 31 C 8.937437 10.065870 10.152126 9.127158 7.871681 32 H 7.919777 8.351773 8.078619 7.333042 6.846532 33 H 9.042432 9.998584 10.057647 9.169741 8.123719 34 H 5.100131 5.985499 5.825302 4.715960 3.535690 35 H 6.793244 8.061651 8.386868 7.535396 6.162828 36 H 2.942327 4.261378 5.271730 5.279892 4.280021 37 H 1.084507 2.133704 3.385940 3.872476 3.401229 38 H 2.147359 1.083905 2.156639 3.407115 3.872506 39 H 3.872198 3.407246 2.156107 1.083987 2.147859 40 H 3.394852 3.872187 3.391297 2.142978 1.083572 41 H 8.246923 9.035956 8.663361 7.405570 6.430552 42 H 11.899696 12.892584 12.728934 11.540067 10.427775 43 H 11.020181 12.176576 12.286714 11.257991 10.001979 44 H 6.998817 8.151617 8.473066 7.720506 6.495898 45 H 5.339588 6.428694 6.726398 6.025609 4.851408 46 H 6.463739 7.450397 7.320612 6.160153 4.928928 47 H 6.816347 7.972978 8.115180 7.141701 5.825877 48 H 7.845057 8.947104 8.939456 7.825694 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385434 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381294 1.390392 0.000000 31 C 1.394797 2.379030 2.720966 2.393794 1.384207 32 H 5.574500 5.511334 6.296763 7.067144 7.117556 33 H 3.037140 3.513534 3.888548 3.882803 3.446256 34 H 3.197242 3.608345 4.992933 5.876643 5.635548 35 H 2.756843 4.038621 4.997275 5.053589 4.097539 36 H 7.296602 8.318248 9.606660 10.030008 9.206170 37 H 8.305456 9.122017 10.490553 11.129257 10.477968 38 H 10.017953 10.604732 11.989070 12.811819 12.339379 39 H 8.140743 8.187719 9.476476 10.605275 10.576423 40 H 5.904418 6.147456 7.491393 8.494910 8.326445 41 H 2.145592 1.081631 2.146358 3.402947 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162608 43 H 3.409817 3.868990 3.377982 2.162605 1.083431 44 H 2.747695 3.986244 4.920854 4.979257 4.051844 45 H 3.461146 4.469739 5.690347 6.120151 5.428709 46 H 3.332315 3.678958 4.773049 5.479250 5.251501 47 H 4.011561 4.744170 5.669410 5.993690 5.430027 48 H 2.669592 3.206083 3.958835 4.274848 3.880817 31 32 33 34 35 31 C 0.000000 32 H 6.419477 0.000000 33 H 2.988457 4.161548 0.000000 34 H 4.435705 4.992892 4.912352 0.000000 35 H 2.821886 7.126030 4.730030 3.499231 0.000000 36 H 7.842641 8.806669 8.543779 5.247746 5.211182 37 H 9.099081 8.376279 9.216731 5.630109 6.805309 38 H 10.992044 9.096476 10.831971 7.005976 8.928826 39 H 9.429542 7.383403 9.446935 5.001381 8.073480 40 H 7.129104 6.497410 7.548120 2.760938 5.623658 41 H 3.366816 5.165730 4.088566 3.167168 4.521374 42 H 3.386802 7.828438 4.644950 6.929806 6.061204 43 H 2.135330 7.911409 3.972717 6.557252 4.570023 44 H 2.816138 5.159374 2.707791 3.629712 2.568564 45 H 4.111727 4.597300 3.801689 2.534808 3.068122 46 H 4.260622 7.379360 6.166098 2.657948 3.061182 47 H 4.436059 8.580384 6.760008 3.902095 2.514666 48 H 3.080713 7.836368 5.637045 3.751653 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727218 2.458536 0.000000 39 H 6.290397 4.956414 4.301631 0.000000 40 H 4.745892 4.297042 4.956070 2.473175 0.000000 41 H 8.223256 8.795564 10.074063 7.347531 5.466899 42 H 11.094017 12.212359 13.883347 11.584420 9.516811 43 H 9.714110 11.119711 13.085300 11.536921 9.243427 44 H 5.988576 7.000882 8.948047 8.245501 6.077276 45 H 4.831432 5.443094 7.240865 6.601182 4.560191 46 H 5.819985 6.901557 8.477863 6.381180 4.040667 47 H 5.394363 7.007781 8.907631 7.552417 5.154208 48 H 6.715043 8.126550 9.938010 8.087105 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519673 0.000000 44 H 4.468559 5.975994 4.531972 0.000000 45 H 4.538893 7.175203 6.084281 1.772636 0.000000 46 H 3.518154 6.439742 6.086296 4.761944 4.406855 47 H 4.912593 6.913871 6.011050 4.912800 4.850438 48 H 3.563287 5.176670 4.579760 4.426500 4.754064 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322645 0.0729779 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5524954144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5100421712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000003 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3652 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2250 205. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000540 0.000001076 0.000000305 2 9 0.000000508 0.000001319 0.000001253 3 9 -0.000000793 0.000000396 -0.000000312 4 8 -0.000000184 -0.000000394 -0.000000036 5 7 0.000001495 0.000000707 -0.000000081 6 7 0.000000970 -0.000000124 0.000000089 7 7 0.000001665 -0.000000567 0.000000154 8 7 -0.000000946 0.000000476 0.000000230 9 7 -0.000000976 -0.000002417 -0.000002639 10 6 0.000001707 -0.000001612 0.000000080 11 6 0.000001382 -0.000000646 0.000001247 12 6 0.000000431 -0.000000430 0.000000168 13 6 0.000000702 0.000000948 0.000000431 14 6 -0.000000537 -0.000000015 0.000000508 15 6 -0.000000281 0.000000958 0.000000244 16 6 0.000000068 0.000001481 0.000000507 17 6 0.000000113 0.000001496 -0.000000344 18 6 0.000000297 -0.000000919 -0.000000963 19 6 0.000000850 -0.000002913 0.000000038 20 6 0.000000033 -0.000000326 0.000000410 21 6 0.000000643 -0.000001860 0.000000007 22 6 0.000000079 -0.000000540 -0.000000995 23 6 -0.000001103 -0.000001207 -0.000001543 24 6 -0.000000700 -0.000001721 -0.000001761 25 6 0.000001059 -0.000000849 -0.000000339 26 6 -0.000000533 0.000000099 0.000000634 27 6 -0.000000057 0.000000546 -0.000000544 28 6 -0.000001253 0.000000378 0.000000870 29 6 -0.000000508 0.000000982 0.000000474 30 6 0.000000461 0.000001455 -0.000000145 31 6 -0.000000031 0.000000956 0.000001433 32 1 0.000001635 -0.000001597 -0.000000348 33 1 0.000000974 0.000000132 0.000000728 34 1 -0.000000577 -0.000000167 -0.000000463 35 1 -0.000000674 0.000001358 0.000000721 36 1 0.000000092 0.000000790 0.000000381 37 1 0.000000502 -0.000000460 0.000000389 38 1 0.000000300 -0.000001374 -0.000000556 39 1 -0.000000724 -0.000002013 -0.000001551 40 1 -0.000000653 -0.000001246 -0.000000592 41 1 -0.000000787 0.000000110 -0.000000537 42 1 -0.000000721 0.000001172 0.000000518 43 1 -0.000000002 0.000001883 0.000000892 44 1 0.000000603 0.000000868 0.000000843 45 1 0.000000947 0.000000206 0.000000440 46 1 -0.000002047 0.000001018 -0.000000323 47 1 -0.000001596 0.000001241 0.000000149 48 1 -0.000001293 0.000001345 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002913 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001569 RMS 0.000000360 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 1.98D-10 DEPred=-9.55D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00253 0.00442 0.00443 0.00552 Eigenvalues --- 0.00663 0.00943 0.01089 0.01277 0.01497 Eigenvalues --- 0.01695 0.01786 0.01807 0.01906 0.01983 Eigenvalues --- 0.02095 0.02103 0.02134 0.02153 0.02175 Eigenvalues --- 0.02195 0.02209 0.02223 0.02234 0.02248 Eigenvalues --- 0.02263 0.02294 0.02379 0.02453 0.02534 Eigenvalues --- 0.02561 0.02646 0.03461 0.04313 0.04585 Eigenvalues --- 0.04942 0.05211 0.05366 0.05401 0.05577 Eigenvalues --- 0.05720 0.05878 0.06484 0.07226 0.07449 Eigenvalues --- 0.07730 0.08315 0.08587 0.09052 0.11445 Eigenvalues --- 0.13869 0.14285 0.14548 0.15073 0.15366 Eigenvalues --- 0.15662 0.15791 0.15913 0.15948 0.15986 Eigenvalues --- 0.16001 0.16012 0.16025 0.16442 0.16957 Eigenvalues --- 0.18574 0.19098 0.20110 0.20923 0.21783 Eigenvalues --- 0.22012 0.22647 0.22721 0.22941 0.23413 Eigenvalues --- 0.23718 0.24251 0.24408 0.24770 0.24905 Eigenvalues --- 0.24980 0.25241 0.25535 0.26376 0.26656 Eigenvalues --- 0.29055 0.29781 0.30132 0.30451 0.31202 Eigenvalues --- 0.32560 0.32597 0.33941 0.34101 0.34477 Eigenvalues --- 0.34596 0.34724 0.34918 0.35120 0.35354 Eigenvalues --- 0.35445 0.35492 0.35534 0.35578 0.35623 Eigenvalues --- 0.35830 0.35982 0.36016 0.36396 0.36583 Eigenvalues --- 0.37557 0.38983 0.39230 0.41314 0.42501 Eigenvalues --- 0.43052 0.43534 0.43927 0.44633 0.45495 Eigenvalues --- 0.46007 0.46707 0.46965 0.47634 0.47999 Eigenvalues --- 0.48342 0.48540 0.48817 0.50199 0.51205 Eigenvalues --- 0.52644 0.53127 0.53526 0.55403 0.58948 Eigenvalues --- 0.63939 0.66624 1.26267 Eigenvalue 1 is 2.01D-07 Eigenvector: D64 D16 D15 D66 D68 1 -0.23677 0.23132 0.22740 -0.22202 -0.21958 D14 D63 D65 D67 D19 1 0.20107 -0.19900 -0.18425 -0.18181 0.15723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-6.26232764D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01702 0.17338 0.24287 0.34782 0.21890 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92728 0.00000 -0.00001 0.00000 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00822 0.00000 -0.00001 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11210 D5 1.24439 0.00000 0.00001 0.00000 0.00001 1.24440 D6 -0.87053 0.00000 0.00001 0.00000 0.00001 -0.87053 D7 -2.97056 0.00000 0.00002 0.00000 0.00001 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 -0.00001 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D12 -3.07973 0.00000 0.00001 0.00000 0.00000 -3.07973 D13 0.06792 0.00000 0.00000 0.00000 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D51 -1.06663 0.00000 -0.00001 0.00000 0.00000 -1.06663 D52 -2.13256 0.00000 -0.00001 0.00000 -0.00001 -2.13257 D53 1.04242 0.00000 -0.00001 0.00000 0.00000 1.04242 D54 1.00484 0.00000 0.00001 0.00000 0.00000 1.00485 D55 3.10196 0.00000 0.00001 0.00000 0.00000 3.10197 D56 -1.08960 0.00000 0.00001 0.00000 0.00000 -1.08960 D57 -1.13365 0.00000 0.00001 0.00000 0.00000 -1.13365 D58 0.96347 0.00000 0.00001 0.00000 0.00000 0.96347 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08272 0.00000 0.00001 0.00000 0.00001 3.08272 D61 -1.10335 0.00000 0.00001 0.00000 0.00001 -1.10334 D62 0.98827 0.00000 0.00001 0.00000 0.00001 0.98827 D63 2.36780 0.00000 0.00000 0.00000 0.00000 2.36780 D64 -0.78836 0.00000 -0.00001 0.00000 -0.00001 -0.78837 D65 -1.76712 0.00000 0.00000 0.00000 0.00000 -1.76712 D66 1.35991 0.00000 -0.00001 0.00000 0.00000 1.35990 D67 0.30782 0.00000 0.00000 0.00000 0.00000 0.30782 D68 -2.84834 0.00000 -0.00001 0.00000 -0.00001 -2.84835 D69 -0.01460 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00001 0.00000 0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00001 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00469 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 -0.00001 0.00000 -0.00001 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 -0.00001 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 -0.00001 0.00134 D104 3.13607 0.00000 0.00000 0.00000 -0.00001 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00001 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00190 0.00000 0.00001 0.00001 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00001 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 -0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.088026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925957 6.672884 2 9 0 -2.016728 10.808393 2.836415 3 9 0 2.401835 9.484248 -0.008822 4 8 0 1.073543 8.395183 4.459982 5 7 0 1.118801 11.162731 5.088450 6 7 0 2.141126 10.899710 5.933421 7 7 0 2.716634 12.529622 4.474708 8 7 0 -0.509360 7.358221 6.484859 9 7 0 3.786679 4.284844 11.984552 10 6 0 3.070463 11.743891 5.526165 11 6 0 1.482724 12.129597 4.227285 12 6 0 -0.105873 10.394602 5.141453 13 6 0 -0.065424 9.168568 4.188091 14 6 0 -1.363910 8.315548 4.368358 15 6 0 -1.368321 7.099402 3.430989 16 6 0 -1.496643 7.856815 5.797017 17 6 0 -2.208045 7.236933 8.038226 18 6 0 -0.889386 7.009070 7.764264 19 6 0 2.996923 4.748048 11.272879 20 6 0 0.111148 6.432787 8.681738 21 6 0 -0.107156 6.404032 10.064315 22 6 0 0.833375 5.849609 10.917477 23 6 0 2.017883 5.320608 10.392511 24 6 0 2.251809 5.352541 9.013687 25 6 0 1.302038 5.905770 8.169085 26 6 0 0.056818 9.654382 2.746427 27 6 0 1.182314 9.332433 1.990228 28 6 0 1.304648 9.809481 0.695283 29 6 0 0.340829 10.608753 0.103111 30 6 0 -0.787650 10.936439 0.846311 31 6 0 -0.908124 10.458270 2.139706 32 1 0 4.035976 11.799261 6.008465 33 1 0 0.825748 12.505550 3.456197 34 1 0 0.919310 7.960272 5.317116 35 1 0 -2.220493 8.950655 4.131635 36 1 0 -2.756239 7.023416 8.943602 37 1 0 -1.010061 6.833091 10.484824 38 1 0 0.659230 5.832687 11.987167 39 1 0 3.171027 4.943649 8.610108 40 1 0 1.477362 5.927358 7.100009 41 1 0 1.958705 8.715601 2.422270 42 1 0 0.471851 10.964761 -0.911450 43 1 0 -1.573591 11.558387 0.434849 44 1 0 -0.944847 11.045787 4.893637 45 1 0 -0.215954 10.058807 6.173022 46 1 0 -0.485721 6.482552 3.612150 47 1 0 -2.261923 6.493587 3.598131 48 1 0 -1.360950 7.421096 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896694 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652290 4.243739 4.787550 0.000000 5 N 5.466612 3.876694 5.517760 2.838369 0.000000 6 N 5.978005 5.185319 6.114062 3.095709 1.352148 7 N 7.655814 5.296353 5.429130 4.448994 2.190466 8 N 2.553428 5.242803 7.427176 2.771461 4.367512 9 N 9.349801 12.646131 13.145061 8.993062 10.098471 10 C 7.255491 5.830045 6.015741 4.042064 2.082865 11 C 6.608522 3.990772 5.078114 3.763964 1.344945 12 C 4.094855 3.022546 5.800231 2.419318 1.446602 13 C 4.035062 2.885072 4.878637 1.403316 2.487915 14 C 2.848248 2.997881 5.891214 2.440474 3.845625 15 C 3.718687 3.811897 5.633282 2.949674 5.044164 16 C 1.734157 4.212774 7.180142 2.946754 4.274539 17 C 1.718465 6.312746 9.542348 4.991412 5.931354 18 C 2.540034 6.323721 8.796563 4.085668 5.333450 19 C 8.192888 11.534228 12.250001 7.963451 9.106188 20 C 3.986615 7.605366 9.491286 4.753991 6.024903 21 C 4.705210 8.676831 10.828244 6.063603 6.993384 22 C 6.079428 9.900312 11.621303 6.945276 7.892292 23 C 6.761657 10.172927 11.210310 6.748310 7.941776 24 C 6.292603 9.281455 9.924675 5.601982 7.102780 25 C 4.975589 7.967891 8.994066 4.472900 6.095861 26 C 5.262922 2.374748 3.622078 2.357029 2.981275 27 C 6.428712 3.623308 2.346589 2.643852 3.599028 28 C 7.598586 4.076004 1.343637 4.028226 4.600624 29 C 7.839991 3.615090 2.350486 4.941567 5.075996 30 C 6.918819 2.342551 3.607343 4.793813 4.656341 31 C 5.594984 1.355357 4.064569 3.683343 3.646887 32 H 8.051895 6.904994 6.651125 4.770907 3.124341 33 H 6.774447 3.368107 4.859905 4.238408 2.133846 34 H 4.139536 4.783930 5.734631 0.973454 3.216803 35 H 2.846543 2.273830 6.228484 3.356640 4.118210 36 H 2.454834 7.222926 10.621079 6.054075 6.856534 37 H 4.433101 8.678397 11.348405 6.563556 7.238694 38 H 6.778873 10.754285 12.659950 7.962196 8.729998 39 H 7.115262 9.728491 9.772137 5.791034 7.435770 40 H 4.914254 7.362839 8.002599 3.636340 5.619969 41 H 6.572547 4.511692 2.587931 2.244650 3.715159 42 H 8.874292 4.501552 2.594512 5.984735 6.037925 43 H 7.356551 2.554679 4.505875 5.763235 5.390874 44 H 4.133874 2.331833 6.137817 3.359711 2.076119 45 H 3.536102 3.864921 6.737814 2.713845 2.043652 46 H 4.210908 4.653884 5.519021 2.609268 5.163141 47 H 3.469647 4.388380 6.610961 3.934995 5.954095 48 H 4.613214 3.479317 4.914869 3.342475 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457725 6.418032 0.000000 9 N 9.114851 11.203532 7.625499 0.000000 10 C 1.319911 1.359459 5.741805 9.892478 0.000000 11 C 2.203864 1.320520 5.641903 11.270473 2.087289 12 C 2.435437 3.601306 3.344720 9.965397 3.472419 13 C 3.303315 4.372491 2.957969 9.973679 4.272765 14 C 4.627374 5.866904 2.475138 10.039002 5.723435 15 C 5.746367 6.874845 3.182911 10.375896 6.757503 16 C 4.744595 6.429255 1.302478 8.885835 6.003430 17 C 6.063121 8.060005 2.305036 7.760480 7.381447 18 C 5.260521 7.368925 1.379567 6.862786 6.565670 19 C 8.190553 10.336663 6.483222 1.159634 9.053837 20 C 5.623830 7.852328 2.463278 5.388114 6.850038 21 C 6.506165 8.760157 3.726225 4.831172 7.694554 22 C 7.214884 9.469873 4.871031 3.508440 8.295382 23 C 7.143183 9.352996 5.080213 2.595389 8.126981 24 C 6.345973 8.504638 4.247561 3.510249 7.326824 25 C 5.535495 7.715239 2.868343 4.833077 6.648008 26 C 4.006509 4.281190 4.423662 11.317543 4.601636 27 C 4.350224 4.329988 5.192396 11.495538 4.677936 28 C 5.415384 4.865894 6.543584 12.811312 5.495222 29 C 6.108865 5.333390 7.212176 13.893680 6.176484 30 C 5.870074 5.289944 6.683885 13.756040 6.118664 31 C 4.887235 4.783472 5.352539 12.532892 5.380528 32 H 2.098875 2.150930 6.372587 9.604282 1.080692 33 H 3.231962 2.147882 6.119666 12.209831 3.147004 34 H 3.242370 4.981865 1.940924 8.135435 4.357400 35 H 5.105778 6.107530 3.316849 10.932713 6.143378 36 H 6.933328 8.957771 3.347534 7.717315 8.240887 37 H 6.868963 9.080761 4.065241 5.634844 8.084240 38 H 8.032346 10.272239 5.828229 3.489523 9.083002 39 H 6.610599 8.651878 4.887953 3.492839 7.467537 40 H 5.150320 7.212343 2.524448 5.647085 6.232737 41 H 4.139057 4.397012 4.943527 10.696278 4.476686 42 H 7.045777 6.041402 8.287056 14.896854 6.985894 43 H 6.668379 5.972419 7.441546 14.663990 6.893703 44 H 3.259712 3.972872 4.039775 10.880201 4.124337 45 H 2.514032 4.193957 2.734318 9.117763 3.749462 46 H 5.639141 6.896821 3.003300 9.653003 6.632616 47 H 6.652394 7.873255 3.486010 10.573372 7.727700 48 H 6.077925 6.861599 4.185713 11.333308 6.940984 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836558 3.921455 2.559725 1.535478 0.000000 16 C 5.440345 2.967215 2.521453 1.506360 2.487616 17 C 7.216870 4.772975 4.810985 3.917129 4.685156 18 C 6.660100 4.353718 4.258094 3.669365 4.360598 19 C 10.316030 8.894117 8.894560 8.911585 9.277903 20 C 7.360505 5.317584 5.263891 4.932123 5.495778 21 C 8.329510 6.337131 6.494183 6.138179 6.787864 22 C 9.198835 7.409561 7.556981 7.334839 7.902971 23 C 9.201019 7.604563 7.592219 7.529715 7.943128 24 C 8.332444 6.780504 6.574040 6.590289 6.879199 25 C 7.369292 5.594496 5.325797 5.230663 5.568225 26 C 3.217583 2.512080 1.526222 2.538032 3.004591 27 C 3.594273 3.566209 2.532647 3.629437 3.683471 28 C 4.229620 4.701102 3.806255 4.779594 4.687577 29 C 4.541552 5.062636 4.350429 5.133931 5.129474 30 C 4.243726 4.382539 3.848957 4.427862 4.662681 31 C 3.587126 3.107755 2.563075 3.125042 3.627835 32 H 3.130626 4.458665 5.201518 6.632117 7.611733 33 H 1.080525 2.857291 3.530624 4.814848 5.834468 34 H 4.346083 2.647229 1.924676 2.497890 3.087366 35 H 4.881458 2.752513 2.166794 1.092306 2.155050 36 H 8.141594 5.731115 5.870013 4.953892 5.685156 37 H 8.568767 6.484870 6.782009 6.303495 7.067947 38 H 10.027213 8.261977 8.513449 8.264620 8.883902 39 H 8.584716 7.244483 6.919450 7.065960 7.216386 40 H 6.835228 5.128240 4.622218 4.608491 4.788873 41 H 3.891016 3.804667 2.724042 3.871315 3.833891 42 H 5.365194 6.107085 5.433258 6.185849 6.097869 43 H 4.904071 5.065640 4.698152 5.102202 5.376015 44 H 2.740761 1.090565 2.189779 2.811714 4.229968 45 H 3.310525 1.090418 2.180627 2.759269 4.195804 46 H 6.011845 4.217486 2.779036 2.168627 1.091927 47 H 6.795795 4.716812 3.511152 2.172377 1.092462 48 H 5.800214 4.242996 2.824067 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614320 5.703157 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503635 3.719976 1.400001 22 C 5.973019 4.411914 3.775580 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938903 3.764605 2.454498 2.420651 25 C 4.155225 3.756302 2.486663 3.721088 1.399564 26 C 3.866599 6.243141 5.750798 10.267265 6.753485 27 C 4.883226 7.243199 6.559684 10.510804 7.371001 28 C 6.139041 8.536734 7.913696 11.847677 8.752712 29 C 6.585592 8.990660 8.553620 12.890555 9.543809 30 C 5.873351 8.211426 7.955669 12.701674 9.082106 31 C 4.526571 6.845388 6.597953 11.457351 7.748653 32 H 6.796871 7.995158 7.091400 8.860773 7.165871 33 H 5.699445 7.612964 7.191136 11.224677 8.043345 34 H 2.465327 4.208089 3.188214 7.078558 3.782463 35 H 2.119892 4.265964 4.328694 9.791869 5.699092 36 H 3.490291 1.079728 2.208208 6.610727 2.939273 37 H 4.822894 2.753924 2.728915 4.585233 2.160665 38 H 6.860236 5.078121 4.649193 2.674222 3.403876 39 H 6.179575 5.875425 4.633397 2.675616 3.403750 40 H 3.776943 4.022122 2.685672 4.594854 2.150318 41 H 4.905697 7.147534 6.289736 9.754623 6.914164 42 H 7.651002 10.058591 9.631640 13.909759 10.615939 43 H 6.516165 8.768628 8.653598 13.591661 9.855015 44 H 3.360076 5.098183 4.953651 9.792538 6.061733 45 H 2.574939 3.925606 3.505204 8.033386 4.421388 46 H 2.772040 4.808913 4.204786 8.592095 5.104847 47 H 2.697989 4.502212 4.416588 9.465946 5.610546 48 H 3.440248 5.717157 5.413433 10.251440 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408001 1.386174 0.000000 26 C 8.008942 9.046845 9.004998 7.912166 6.708792 27 C 8.684995 9.588930 9.348330 8.143238 7.066444 28 C 10.068219 10.972508 10.709571 9.484580 8.431885 29 C 10.821550 11.825504 11.689685 10.520359 9.386261 30 C 10.294532 11.398769 11.425345 10.350085 9.126744 31 C 8.937439 10.065874 10.152137 9.127171 7.871689 32 H 7.919846 8.351850 8.078707 7.333130 6.846600 33 H 9.042459 9.998615 10.057686 9.169781 8.123747 34 H 5.100139 5.985510 5.825318 4.715978 3.535702 35 H 6.793244 8.061652 8.386873 7.535405 6.162836 36 H 2.942325 4.261377 5.271730 5.279894 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035974 8.663385 7.405597 6.430572 42 H 11.899703 12.892594 12.728952 11.540087 10.427786 43 H 11.020183 12.176581 12.286725 11.258005 10.001987 44 H 6.998823 8.151624 8.473078 7.720522 6.495908 45 H 5.339604 6.428708 6.726414 6.025625 4.851420 46 H 6.463738 7.450398 7.320618 6.160163 4.928937 47 H 6.816346 7.972979 8.115184 7.141709 5.825888 48 H 7.845058 8.947106 8.939463 7.825704 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574504 5.511339 6.296768 7.067151 7.117561 33 H 3.037135 3.513527 3.888545 3.882804 3.446254 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756842 4.038622 4.997271 5.053579 4.097528 36 H 7.296592 8.318243 9.606650 10.029992 9.206151 37 H 8.305463 9.122027 10.490562 11.129263 10.477971 38 H 10.017961 10.604746 11.989083 12.811829 12.339385 39 H 8.140765 8.187748 9.476505 10.605301 10.576446 40 H 5.904433 6.147475 7.491410 8.494924 8.326459 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747700 3.986249 4.920860 4.979267 4.051854 45 H 3.461144 4.469736 5.690345 6.120152 5.428713 46 H 3.332316 3.678966 4.773048 5.479239 5.251489 47 H 4.011557 4.744172 5.669401 5.993669 5.430003 48 H 2.669588 3.206083 3.958824 4.274827 3.880795 31 32 33 34 35 31 C 0.000000 32 H 6.419477 0.000000 33 H 2.988447 4.161548 0.000000 34 H 4.435701 4.992935 4.912364 0.000000 35 H 2.821878 7.126040 4.730019 3.499226 0.000000 36 H 7.842624 8.806697 8.543773 5.247739 5.211171 37 H 9.099083 8.376343 9.216757 5.630118 6.805309 38 H 10.992047 9.096554 10.832003 7.005987 8.928825 39 H 9.429561 7.383501 9.446983 5.001404 8.073493 40 H 7.129117 6.497477 7.548151 2.760955 5.623673 41 H 3.366816 5.165734 4.088559 3.167175 4.521380 42 H 3.386801 7.828448 4.644956 6.929806 6.061192 43 H 2.135332 7.911413 3.972718 6.557249 4.570009 44 H 2.816143 5.159376 2.707795 3.629713 2.568559 45 H 4.111728 4.597300 3.801689 2.534807 3.068132 46 H 4.260616 7.379395 6.166099 2.657946 3.061181 47 H 4.436044 8.580409 6.759997 3.902092 2.514662 48 H 3.080701 7.836383 5.637033 3.751648 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290400 4.956414 4.301632 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223258 8.795579 10.074080 7.347564 5.466922 42 H 11.093999 12.212364 13.883358 11.584447 9.516825 43 H 9.714088 11.119713 13.085305 11.536942 9.243439 44 H 5.988558 7.000888 8.948052 8.245523 6.077293 45 H 4.831435 5.443114 7.240878 6.601201 4.560207 46 H 5.819980 6.901556 8.477863 6.381193 4.040681 47 H 5.394361 7.007779 8.907629 7.552428 5.154223 48 H 6.715039 8.126551 9.938011 8.087118 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468562 5.976005 4.531983 0.000000 45 H 4.538886 7.175206 6.084288 1.772637 0.000000 46 H 3.518173 6.439728 6.086280 4.761945 4.406863 47 H 4.912607 6.913844 6.011020 4.912795 4.850448 48 H 3.563298 5.176644 4.579735 4.426499 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508968579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084436502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000014 0.000006 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000215 0.000000859 0.000000699 2 9 0.000000523 0.000001220 0.000000834 3 9 -0.000000432 0.000000040 -0.000000559 4 8 0.000000307 0.000000001 -0.000000339 5 7 0.000001071 -0.000000251 0.000000140 6 7 0.000001177 -0.000000666 -0.000000068 7 7 0.000002190 -0.000000543 0.000000444 8 7 -0.000000253 -0.000000271 -0.000000109 9 7 0.000000187 -0.000002981 -0.000001494 10 6 0.000001456 -0.000001422 -0.000000064 11 6 0.000000616 -0.000000572 0.000000508 12 6 0.000000191 0.000000054 0.000000811 13 6 -0.000000244 0.000000733 -0.000000206 14 6 -0.000000494 0.000001024 0.000000200 15 6 -0.000001167 0.000001348 0.000000046 16 6 -0.000000416 0.000001047 0.000000504 17 6 0.000000086 0.000000556 0.000000442 18 6 -0.000000195 0.000000217 0.000000390 19 6 -0.000000716 -0.000001892 -0.000001444 20 6 -0.000000133 -0.000000633 -0.000000489 21 6 -0.000000030 -0.000000281 -0.000000488 22 6 0.000000368 -0.000001571 -0.000000287 23 6 -0.000000003 -0.000001861 -0.000001231 24 6 -0.000000165 -0.000001611 -0.000000972 25 6 -0.000000851 -0.000000980 -0.000000998 26 6 -0.000000243 0.000000896 0.000000461 27 6 -0.000000488 0.000000205 -0.000000201 28 6 -0.000001049 0.000000640 0.000000283 29 6 -0.000000368 0.000001164 0.000000341 30 6 -0.000000143 0.000001442 0.000000945 31 6 -0.000000268 0.000001234 0.000000685 32 1 0.000001498 -0.000001693 -0.000000288 33 1 0.000001108 0.000000301 0.000000684 34 1 -0.000000288 -0.000000400 0.000000041 35 1 -0.000000099 0.000001350 0.000000640 36 1 0.000000241 0.000000589 0.000000478 37 1 0.000000555 -0.000000499 -0.000000089 38 1 0.000000419 -0.000001414 -0.000000646 39 1 -0.000000806 -0.000001776 -0.000001448 40 1 -0.000000700 -0.000000783 -0.000000799 41 1 -0.000000668 -0.000000225 -0.000000426 42 1 -0.000000508 0.000001310 0.000000460 43 1 0.000000182 0.000001881 0.000001095 44 1 0.000001194 0.000000533 0.000000917 45 1 0.000000826 0.000000260 0.000000310 46 1 -0.000001171 0.000000554 -0.000000216 47 1 -0.000001296 0.000001532 0.000000227 48 1 -0.000001217 0.000001337 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000748 RMS 0.000000159 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -5.64D-11 DEPred=-9.09D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00254 0.00367 0.00486 0.00665 Eigenvalues --- 0.00850 0.00930 0.01238 0.01320 0.01491 Eigenvalues --- 0.01739 0.01804 0.01885 0.01974 0.01999 Eigenvalues --- 0.02063 0.02123 0.02143 0.02163 0.02178 Eigenvalues --- 0.02202 0.02212 0.02224 0.02235 0.02249 Eigenvalues --- 0.02269 0.02341 0.02377 0.02502 0.02534 Eigenvalues --- 0.02720 0.02980 0.03662 0.04331 0.04617 Eigenvalues --- 0.04981 0.05148 0.05417 0.05526 0.05594 Eigenvalues --- 0.05788 0.06013 0.06573 0.06921 0.07703 Eigenvalues --- 0.07956 0.08112 0.08621 0.09358 0.11403 Eigenvalues --- 0.14292 0.14494 0.14867 0.15131 0.15380 Eigenvalues --- 0.15687 0.15801 0.15910 0.15969 0.15988 Eigenvalues --- 0.16004 0.16038 0.16077 0.16372 0.17348 Eigenvalues --- 0.18764 0.19416 0.20762 0.21589 0.21811 Eigenvalues --- 0.22024 0.22512 0.22600 0.22679 0.23587 Eigenvalues --- 0.23743 0.24150 0.24441 0.24750 0.24967 Eigenvalues --- 0.25069 0.25566 0.25801 0.26247 0.27475 Eigenvalues --- 0.29195 0.29617 0.30212 0.30858 0.32311 Eigenvalues --- 0.32826 0.33287 0.33831 0.34294 0.34516 Eigenvalues --- 0.34595 0.34833 0.35077 0.35179 0.35439 Eigenvalues --- 0.35477 0.35495 0.35555 0.35579 0.35628 Eigenvalues --- 0.35903 0.36010 0.36291 0.36919 0.37089 Eigenvalues --- 0.37493 0.38465 0.39663 0.40864 0.42288 Eigenvalues --- 0.42941 0.43273 0.43956 0.44308 0.45647 Eigenvalues --- 0.46216 0.46465 0.47052 0.47456 0.47802 Eigenvalues --- 0.48173 0.48599 0.49270 0.50009 0.50859 Eigenvalues --- 0.52547 0.53175 0.53810 0.55246 0.58896 Eigenvalues --- 0.63641 0.67407 1.26676 Eigenvalue 1 is 1.96D-06 Eigenvector: D14 D76 D16 D13 D15 1 0.23024 0.22093 0.20215 0.19719 0.19431 D50 D31 D37 D52 D34 1 -0.18770 0.18191 0.18143 -0.18088 0.17743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-1.91325991D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06709 0.03063 0.34546 0.20972 0.34710 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.632167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925957 6.672884 2 9 0 -2.016733 10.808382 2.836414 3 9 0 2.401839 9.484261 -0.008820 4 8 0 1.073545 8.395184 4.459982 5 7 0 1.118799 11.162729 5.088450 6 7 0 2.141129 10.899704 5.933413 7 7 0 2.716632 12.529619 4.474702 8 7 0 -0.509362 7.358214 6.484858 9 7 0 3.786680 4.284848 11.984554 10 6 0 3.070465 11.743883 5.526153 11 6 0 1.482718 12.129598 4.227285 12 6 0 -0.105875 10.394600 5.141454 13 6 0 -0.065424 9.168567 4.188091 14 6 0 -1.363909 8.315545 4.368357 15 6 0 -1.368316 7.099398 3.430988 16 6 0 -1.496643 7.856812 5.797017 17 6 0 -2.208046 7.236935 8.038228 18 6 0 -0.889388 7.009068 7.764265 19 6 0 2.996923 4.748052 11.272883 20 6 0 0.111146 6.432785 8.681739 21 6 0 -0.107155 6.404038 10.064316 22 6 0 0.833376 5.849616 10.917479 23 6 0 2.017881 5.320609 10.392513 24 6 0 2.251805 5.352536 9.013688 25 6 0 1.302033 5.905762 8.169086 26 6 0 0.056818 9.654383 2.746427 27 6 0 1.182315 9.332437 1.990228 28 6 0 1.304650 9.809490 0.695285 29 6 0 0.340831 10.608763 0.103115 30 6 0 -0.787650 10.936444 0.846314 31 6 0 -0.908127 10.458268 2.139706 32 1 0 4.035982 11.799249 6.008447 33 1 0 0.825738 12.505557 3.456204 34 1 0 0.919312 7.960271 5.317115 35 1 0 -2.220492 8.950650 4.131632 36 1 0 -2.756240 7.023421 8.943604 37 1 0 -1.010058 6.833101 10.484825 38 1 0 0.659233 5.832700 11.987170 39 1 0 3.171021 4.943640 8.610109 40 1 0 1.477355 5.927346 7.100009 41 1 0 1.958706 8.715604 2.422268 42 1 0 0.471855 10.964777 -0.911444 43 1 0 -1.573591 11.558392 0.434852 44 1 0 -0.944849 11.045784 4.893640 45 1 0 -0.215954 10.058805 6.173024 46 1 0 -0.485718 6.482547 3.612152 47 1 0 -2.261919 6.493585 3.598126 48 1 0 -1.360940 7.421092 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652292 4.243739 4.787551 0.000000 5 N 5.466611 3.876698 5.517754 2.838367 0.000000 6 N 5.978006 5.185322 6.114048 3.095699 1.352148 7 N 7.655813 5.296357 5.429113 4.448989 2.190467 8 N 2.553428 5.242802 7.427181 2.771466 4.367516 9 N 9.349801 12.646129 13.145064 8.993061 10.098470 10 C 7.255491 5.830047 6.015720 4.042053 2.082865 11 C 6.608519 3.990777 5.078108 3.763963 1.344945 12 C 4.094852 3.022550 5.800230 2.419318 1.446603 13 C 4.035062 2.885071 4.878638 1.403316 2.487913 14 C 2.848249 2.997878 5.891217 2.440475 3.845625 15 C 3.718691 3.811893 5.633286 2.949674 5.044163 16 C 1.734157 4.212770 7.180146 2.946757 4.274540 17 C 1.718465 6.312741 9.542352 4.991415 5.931353 18 C 2.540034 6.323719 8.796568 4.085672 5.333452 19 C 8.192887 11.534226 12.250004 7.963452 9.106187 20 C 3.986614 7.605363 9.491290 4.753993 6.024904 21 C 4.705210 8.676826 10.828245 6.063603 6.993379 22 C 6.079428 9.900308 11.621305 6.945276 7.892289 23 C 6.761656 10.172925 11.210314 6.748311 7.941776 24 C 6.292603 9.281455 9.924682 5.601985 7.102785 25 C 4.975588 7.967891 8.994074 4.472905 6.095867 26 C 5.262923 2.374748 3.622078 2.357030 2.981273 27 C 6.428714 3.623307 2.346590 2.643853 3.599025 28 C 7.598588 4.076004 1.343637 4.028227 4.600619 29 C 7.839992 3.615090 2.350487 4.941568 5.075990 30 C 6.918819 2.342551 3.607344 4.793814 4.656337 31 C 5.594983 1.355356 4.064570 3.683344 3.646886 32 H 8.051896 6.904996 6.651097 4.770894 3.124341 33 H 6.774442 3.368113 4.859909 4.238413 2.133846 34 H 4.139538 4.783929 5.734633 0.973454 3.216803 35 H 2.846544 2.273825 6.228485 3.356641 4.118211 36 H 2.454835 7.222921 10.621083 6.054078 6.856531 37 H 4.433100 8.678390 11.348404 6.563554 7.238687 38 H 6.778873 10.754281 12.659950 7.962194 8.729992 39 H 7.115260 9.728492 9.772144 5.791037 7.435776 40 H 4.914252 7.362840 8.002610 3.636348 5.619980 41 H 6.572550 4.511692 2.587931 2.244651 3.715158 42 H 8.874294 4.501552 2.594514 5.984736 6.037918 43 H 7.356550 2.554679 4.505875 5.763236 5.390870 44 H 4.133870 2.331839 6.137817 3.359711 2.076119 45 H 3.536100 3.864924 6.737813 2.713844 2.043652 46 H 4.210910 4.653883 5.519031 2.609271 5.163142 47 H 3.469653 4.388371 6.610964 3.934997 5.954094 48 H 4.613219 3.479313 4.914870 3.342472 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418037 0.000000 9 N 9.114849 11.203532 7.625497 0.000000 10 C 1.319911 1.359459 5.741809 9.892478 0.000000 11 C 2.203863 1.320521 5.641908 11.270473 2.087289 12 C 2.435438 3.601307 3.344723 9.965394 3.472420 13 C 3.303310 4.372488 2.957972 9.973678 4.272759 14 C 4.627371 5.866902 2.475138 10.039001 5.723432 15 C 5.746360 6.874841 3.182909 10.375894 6.757495 16 C 4.744595 6.429256 1.302479 8.885834 6.003430 17 C 6.063122 8.060005 2.305037 7.760480 7.381449 18 C 5.260523 7.368928 1.379567 6.862786 6.565673 19 C 8.190552 10.336663 6.483221 1.159634 9.053837 20 C 5.623833 7.852331 2.463277 5.388114 6.850041 21 C 6.506163 8.760155 3.726224 4.831173 7.694553 22 C 7.214882 9.469872 4.871030 3.508441 8.295381 23 C 7.143183 9.352998 5.080212 2.595389 8.126982 24 C 6.345977 8.504645 4.247560 3.510248 7.326829 25 C 5.535501 7.715247 2.868342 4.833077 6.648015 26 C 4.006502 4.281184 4.423666 11.317543 4.601626 27 C 4.350213 4.329978 5.192400 11.495539 4.677922 28 C 5.415371 4.865880 6.543588 12.811313 5.495204 29 C 6.108853 5.333375 7.212180 13.893681 6.176467 30 C 5.870066 5.289934 6.683888 13.756040 6.118653 31 C 4.887232 4.783469 5.352541 12.532891 5.380522 32 H 2.098875 2.150930 6.372590 9.604282 1.080692 33 H 3.231962 2.147882 6.119671 12.209832 3.147005 34 H 3.242365 4.981863 1.940929 8.135434 4.357394 35 H 5.105777 6.107529 3.316849 10.932713 6.143376 36 H 6.933329 8.957770 3.347534 7.717316 8.240888 37 H 6.868959 9.080756 4.065240 5.634845 8.084237 38 H 8.032343 10.272234 5.828228 3.489524 9.082999 39 H 6.610604 8.651887 4.887952 3.492839 7.467543 40 H 5.150329 7.212355 2.524448 5.647085 6.232747 41 H 4.139047 4.397005 4.943532 10.696280 4.476672 42 H 7.045763 6.041385 8.287061 14.896855 6.985875 43 H 6.668372 5.972410 7.441549 14.663989 6.893693 44 H 3.259713 3.972873 4.039777 10.880197 4.124338 45 H 2.514034 4.193958 2.734322 9.117760 3.749464 46 H 5.639135 6.896819 3.003296 9.652998 6.632608 47 H 6.652390 7.873251 3.486010 10.573374 7.727694 48 H 6.077915 6.861590 4.185710 11.333303 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341554 1.553607 0.000000 14 C 4.761322 2.550058 1.564035 0.000000 15 C 5.836557 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967215 2.521455 1.506361 2.487617 17 C 7.216868 4.772973 4.810986 3.917131 4.685159 18 C 6.660101 4.353718 4.258096 3.669365 4.360599 19 C 10.316030 8.894114 8.894560 8.911584 9.277901 20 C 7.360506 5.317583 5.263892 4.932122 5.495777 21 C 8.329506 6.337125 6.494181 6.138178 6.787864 22 C 9.198832 7.409557 7.556980 7.334838 7.902971 23 C 9.201020 7.604561 7.592219 7.529714 7.943126 24 C 8.332450 6.780506 6.574042 6.590289 6.879196 25 C 7.369299 5.594499 5.325801 5.230662 5.568222 26 C 3.217581 2.512080 1.526222 2.538033 3.004592 27 C 3.594270 3.566209 2.532648 3.629438 3.683472 28 C 4.229614 4.701102 3.806255 4.779596 4.687581 29 C 4.541545 5.062635 4.350429 5.133934 5.129480 30 C 4.243720 4.382538 3.848957 4.427864 4.662685 31 C 3.587126 3.107756 2.563075 3.125042 3.627835 32 H 3.130626 4.458665 5.201510 6.632111 7.611722 33 H 1.080525 2.857291 3.530627 4.814850 5.834471 34 H 4.346084 2.647229 1.924676 2.497890 3.087364 35 H 4.881458 2.752514 2.166793 1.092306 2.155049 36 H 8.141590 5.731111 5.870013 4.953893 5.685160 37 H 8.568759 6.484862 6.782006 6.303493 7.067948 38 H 10.027206 8.261970 8.513447 8.264619 8.883903 39 H 8.584725 7.244486 6.919453 7.065959 7.216381 40 H 6.835240 5.128247 4.622223 4.608491 4.788869 41 H 3.891017 3.804668 2.724043 3.871315 3.833890 42 H 5.365184 6.107082 5.433259 6.185852 6.097877 43 H 4.904065 5.065639 4.698152 5.102204 5.376020 44 H 2.740760 1.090564 2.189779 2.811715 4.229969 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011848 4.217487 2.779038 2.168627 1.091927 47 H 6.795793 4.716811 3.511151 2.172376 1.092462 48 H 5.800210 4.242995 2.824064 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400000 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938903 3.764605 2.454498 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399563 26 C 3.866601 6.243142 5.750800 10.267266 6.753486 27 C 4.883229 7.243202 6.559688 10.510807 7.371004 28 C 6.139044 8.536737 7.913700 11.847680 8.752716 29 C 6.585595 8.990662 8.553623 12.890557 9.543811 30 C 5.873352 8.211426 7.955670 12.701674 9.082107 31 C 4.526571 6.845387 6.597954 11.457351 7.748653 32 H 6.796870 7.995161 7.091403 8.860773 7.165874 33 H 5.699446 7.612960 7.191136 11.224678 8.043346 34 H 2.465329 4.208092 3.188217 7.078558 3.782465 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633396 2.675618 3.403750 40 H 3.776942 4.022121 2.685671 4.594855 2.150317 41 H 4.905701 7.147538 6.289741 9.754627 6.914168 42 H 7.651006 10.058594 9.631644 13.909762 10.615942 43 H 6.516166 8.768628 8.653599 13.591660 9.855015 44 H 3.360076 5.098179 4.953650 9.792534 6.061731 45 H 2.574940 3.925604 3.505205 8.033382 4.421387 46 H 2.772041 4.808914 4.204785 8.592092 5.104844 47 H 2.697992 4.502218 4.416591 9.465949 5.610549 48 H 3.440248 5.717161 5.413433 10.251437 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008941 9.046844 9.004998 7.912169 6.708796 27 C 8.684996 9.588931 9.348332 8.143243 7.066450 28 C 10.068220 10.972509 10.709574 9.484586 8.431891 29 C 10.821549 11.825504 11.689687 10.520364 9.386267 30 C 10.294530 11.398768 11.425346 10.350088 9.126747 31 C 8.937437 10.065873 10.152137 9.127173 7.871692 32 H 7.919846 8.351850 8.078708 7.333135 6.846606 33 H 9.042454 9.998611 10.057687 9.169788 8.123755 34 H 5.100139 5.985510 5.825319 4.715981 3.535706 35 H 6.793244 8.061652 8.386872 7.535405 6.162836 36 H 2.942326 4.261378 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246940 9.035976 8.663388 7.405603 6.430579 42 H 11.899702 12.892595 12.728955 11.540092 10.427792 43 H 11.020180 12.176579 12.286725 11.258007 10.001990 44 H 6.998817 8.151618 8.473075 7.720523 6.495910 45 H 5.339599 6.428703 6.726411 6.025627 4.851423 46 H 6.463737 7.450396 7.320614 6.160158 4.928932 47 H 6.816351 7.972984 8.115187 7.141709 5.825887 48 H 7.845057 8.947105 8.939460 7.825699 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574493 5.511321 6.296746 7.067131 7.117547 33 H 3.037139 3.513534 3.888548 3.882804 3.446254 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756841 4.038621 4.997270 5.053579 4.097527 36 H 7.296593 8.318246 9.606653 10.029994 9.206151 37 H 8.305460 9.122026 10.490561 11.129260 10.477967 38 H 10.017959 10.604745 11.989082 12.811827 12.339382 39 H 8.140769 8.187754 9.476512 10.605307 10.576450 40 H 5.904440 6.147484 7.491419 8.494933 8.326465 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986250 4.920859 4.979266 4.051854 45 H 3.461145 4.469736 5.690344 6.120151 5.428713 46 H 3.332321 3.678973 4.773058 5.479250 5.251497 47 H 4.011556 4.744172 5.669403 5.993672 5.430004 48 H 2.669586 3.206080 3.958826 4.274832 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992927 4.912369 0.000000 35 H 2.821876 7.126037 4.730019 3.499226 0.000000 36 H 7.842623 8.806699 8.543767 5.247742 5.211172 37 H 9.099079 8.376342 9.216747 5.630117 6.805309 38 H 10.992044 9.096552 10.831996 7.005986 8.928824 39 H 9.429564 7.383507 9.446993 5.001406 8.073493 40 H 7.129122 6.497486 7.548164 2.760962 5.623673 41 H 3.366816 5.165716 4.088567 3.167177 4.521379 42 H 3.386801 7.828425 4.644953 6.929807 6.061193 43 H 2.135332 7.911402 3.972715 6.557250 4.570009 44 H 2.816145 5.159378 2.707792 3.629714 2.568562 45 H 4.111730 4.597302 3.801688 2.534808 3.068136 46 H 4.260620 7.379384 6.166107 2.657945 3.061181 47 H 4.436041 8.580401 6.759999 3.902092 2.514660 48 H 3.080701 7.836367 5.637036 3.751643 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336821 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290399 4.956414 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795579 10.074081 7.347571 5.466932 42 H 11.094002 12.212362 13.883356 11.584454 9.516834 43 H 9.714087 11.119708 13.085301 11.536945 9.243444 44 H 5.988552 7.000879 8.948044 8.245525 6.077298 45 H 4.831431 5.443106 7.240871 6.601204 4.560214 46 H 5.819983 6.901554 8.477861 6.381186 4.040674 47 H 5.394369 7.007785 8.907634 7.552426 5.154220 48 H 6.715043 8.126551 9.938010 8.087112 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468563 5.976004 4.531983 0.000000 45 H 4.538888 7.175204 6.084287 1.772636 0.000000 46 H 3.518178 6.439740 6.086288 4.761947 4.406864 47 H 4.912606 6.913849 6.011021 4.912795 4.850450 48 H 3.563292 5.176651 4.579741 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509998777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085466601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000008 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1333 711. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000001206 0.000000663 2 9 0.000000330 0.000001571 0.000001044 3 9 -0.000000952 0.000000209 -0.000000291 4 8 -0.000000340 -0.000000119 -0.000000227 5 7 0.000001087 -0.000000224 0.000000245 6 7 0.000001149 -0.000000823 0.000000044 7 7 0.000001367 -0.000000835 0.000000274 8 7 -0.000000245 0.000000248 0.000000022 9 7 -0.000000263 -0.000002723 -0.000001684 10 6 0.000001413 -0.000001197 0.000000095 11 6 0.000001236 -0.000000216 0.000000297 12 6 0.000000715 0.000000190 0.000000481 13 6 -0.000000007 0.000000449 0.000000257 14 6 -0.000000425 0.000000884 0.000000365 15 6 -0.000001060 0.000001130 0.000000122 16 6 -0.000000146 0.000000681 0.000000281 17 6 0.000000067 0.000000518 0.000000367 18 6 -0.000000009 0.000000082 -0.000000074 19 6 -0.000000013 -0.000002450 -0.000001308 20 6 -0.000000126 -0.000000593 -0.000000366 21 6 0.000000202 -0.000000708 -0.000000325 22 6 0.000000090 -0.000001287 -0.000000610 23 6 -0.000000226 -0.000001650 -0.000001103 24 6 -0.000000479 -0.000001481 -0.000001233 25 6 -0.000000480 -0.000000964 -0.000000743 26 6 -0.000000221 0.000000677 0.000000341 27 6 -0.000000516 0.000000338 -0.000000033 28 6 -0.000000562 0.000000516 -0.000000024 29 6 -0.000000462 0.000001062 0.000000444 30 6 -0.000000097 0.000001395 0.000000741 31 6 0.000000089 0.000001198 0.000000710 32 1 0.000001516 -0.000001659 -0.000000210 33 1 0.000001204 0.000000167 0.000000687 34 1 -0.000000231 -0.000000240 -0.000000240 35 1 -0.000000158 0.000001359 0.000000708 36 1 0.000000216 0.000000594 0.000000448 37 1 0.000000488 -0.000000446 -0.000000013 38 1 0.000000431 -0.000001474 -0.000000590 39 1 -0.000000722 -0.000001835 -0.000001403 40 1 -0.000000685 -0.000000775 -0.000000790 41 1 -0.000000631 -0.000000091 -0.000000345 42 1 -0.000000507 0.000001212 0.000000453 43 1 0.000000080 0.000001823 0.000001075 44 1 0.000000945 0.000000681 0.000000811 45 1 0.000000806 0.000000062 0.000000443 46 1 -0.000001333 0.000000725 -0.000000216 47 1 -0.000001319 0.000001478 0.000000232 48 1 -0.000001224 0.000001339 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002723 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 0.000000227 RMS 0.000000047 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.66D-10 DEPred=-2.63D-11 R= 6.31D+00 Trust test= 6.31D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00081 0.00211 0.00356 0.00416 Eigenvalues --- 0.00620 0.00800 0.00915 0.01463 0.01594 Eigenvalues --- 0.01670 0.01732 0.01822 0.01904 0.01985 Eigenvalues --- 0.02090 0.02115 0.02143 0.02164 0.02166 Eigenvalues --- 0.02185 0.02202 0.02221 0.02231 0.02242 Eigenvalues --- 0.02275 0.02308 0.02382 0.02455 0.02577 Eigenvalues --- 0.02613 0.03070 0.03572 0.04048 0.04437 Eigenvalues --- 0.04808 0.04885 0.05386 0.05501 0.05650 Eigenvalues --- 0.05808 0.06026 0.06647 0.07149 0.07407 Eigenvalues --- 0.07998 0.09193 0.09448 0.09605 0.10814 Eigenvalues --- 0.12808 0.13524 0.14200 0.14863 0.15063 Eigenvalues --- 0.15358 0.15785 0.15863 0.15972 0.15983 Eigenvalues --- 0.15991 0.16003 0.16100 0.16159 0.16630 Eigenvalues --- 0.17007 0.18723 0.20107 0.21023 0.21505 Eigenvalues --- 0.21824 0.22174 0.22476 0.22982 0.23355 Eigenvalues --- 0.23733 0.24193 0.24261 0.24713 0.24982 Eigenvalues --- 0.25115 0.25372 0.25691 0.26968 0.27358 Eigenvalues --- 0.27789 0.29512 0.30378 0.31002 0.31942 Eigenvalues --- 0.32246 0.33494 0.34070 0.34265 0.34438 Eigenvalues --- 0.34554 0.34799 0.34962 0.35137 0.35410 Eigenvalues --- 0.35493 0.35523 0.35550 0.35587 0.35659 Eigenvalues --- 0.35768 0.35966 0.36288 0.36707 0.37370 Eigenvalues --- 0.37915 0.39886 0.40514 0.41291 0.41705 Eigenvalues --- 0.42490 0.43511 0.44418 0.45519 0.45766 Eigenvalues --- 0.46921 0.47111 0.47501 0.47714 0.48046 Eigenvalues --- 0.48383 0.48828 0.49404 0.50738 0.51778 Eigenvalues --- 0.53459 0.53723 0.55137 0.55735 0.59156 Eigenvalues --- 0.62313 0.66703 1.25740 Eigenvalue 1 is 8.10D-10 Eigenvector: D34 D74 D76 D13 D11 1 0.20969 0.19973 0.19935 0.18803 0.18395 D25 D31 D35 D73 D75 1 -0.18356 0.18042 0.17365 0.17094 0.17056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.57556114D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36772 0.17949 0.09682 0.57032 -0.21434 Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 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0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.164288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925978 6.672903 2 9 0 -2.016703 10.808390 2.836408 3 9 0 2.401878 9.484212 -0.008789 4 8 0 1.073541 8.395175 4.460015 5 7 0 1.118787 11.162750 5.088430 6 7 0 2.141128 10.899727 5.933381 7 7 0 2.716595 12.529664 4.474676 8 7 0 -0.509372 7.358214 6.484860 9 7 0 3.786716 4.284831 11.984509 10 6 0 3.070447 11.743920 5.526116 11 6 0 1.482682 12.129629 4.227266 12 6 0 -0.105873 10.394602 5.141450 13 6 0 -0.065426 9.168561 4.188101 14 6 0 -1.363921 8.315555 4.368362 15 6 0 -1.368354 7.099415 3.430984 16 6 0 -1.496654 7.856820 5.797025 17 6 0 -2.208045 7.236957 8.038242 18 6 0 -0.889391 7.009072 7.764272 19 6 0 2.996932 4.748027 11.272859 20 6 0 0.111143 6.432781 8.681742 21 6 0 -0.107165 6.403995 10.064320 22 6 0 0.833371 5.849566 10.917478 23 6 0 2.017888 5.320593 10.392505 24 6 0 2.251821 5.352560 9.013682 25 6 0 1.302045 5.905790 8.169087 26 6 0 0.056826 9.654355 2.746430 27 6 0 1.182327 9.332399 1.990243 28 6 0 1.304678 9.809447 0.695301 29 6 0 0.340870 10.608727 0.103121 30 6 0 -0.787614 10.936422 0.846309 31 6 0 -0.908104 10.458250 2.139702 32 1 0 4.035966 11.799288 6.008403 33 1 0 0.825681 12.505611 3.456214 34 1 0 0.919294 7.960270 5.317151 35 1 0 -2.220490 8.950679 4.131644 36 1 0 -2.756237 7.023448 8.943622 37 1 0 -1.010078 6.833028 10.484835 38 1 0 0.659219 5.832621 11.987166 39 1 0 3.171048 4.943695 8.610100 40 1 0 1.477377 5.927405 7.100013 41 1 0 1.958714 8.715567 2.422297 42 1 0 0.471918 10.964749 -0.911433 43 1 0 -1.573539 11.558390 0.434849 44 1 0 -0.944857 11.045777 4.893653 45 1 0 -0.215945 10.058802 6.173017 46 1 0 -0.485751 6.482559 3.612115 47 1 0 -2.261956 6.493609 3.598146 48 1 0 -1.361011 7.421126 2.387175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896708 0.000000 3 F 8.727230 5.419636 0.000000 4 O 4.652287 4.243739 4.787555 0.000000 5 N 5.466619 3.876658 5.517740 2.838384 0.000000 6 N 5.978019 5.185282 6.114005 3.095696 1.352148 7 N 7.655818 5.296302 5.429114 4.449027 2.190465 8 N 2.553432 5.242801 7.427161 2.771444 4.367541 9 N 9.349811 12.646116 13.144981 8.993012 10.098491 10 C 7.255499 5.829995 6.015683 4.042066 2.082859 11 C 6.608520 3.990721 5.078121 3.764003 1.344946 12 C 4.094857 3.022534 5.800223 2.419314 1.446601 13 C 4.035064 2.885065 4.878638 1.403321 2.487919 14 C 2.848257 2.997872 5.891219 2.440484 3.845629 15 C 3.718699 3.811872 5.633289 2.949704 5.044174 16 C 1.734161 4.212775 7.180141 2.946748 4.274554 17 C 1.718466 6.312751 9.542341 4.991392 5.931362 18 C 2.540039 6.323725 8.796548 4.085646 5.333474 19 C 8.192894 11.534220 12.249943 7.963414 9.106221 20 C 3.986619 7.605368 9.491261 4.753965 6.024936 21 C 4.705219 8.676851 10.828230 6.063588 6.993439 22 C 6.079440 9.900331 11.621281 6.945260 7.892350 23 C 6.761667 10.172927 11.210267 6.748280 7.941813 24 C 6.292612 9.281438 9.924618 5.601940 7.102793 25 C 4.975597 7.967875 8.994019 4.472859 6.095872 26 C 5.262928 2.374745 3.622078 2.357036 2.981272 27 C 6.428717 3.623305 2.346590 2.643859 3.599026 28 C 7.598595 4.076004 1.343640 4.028233 4.600606 29 C 7.840004 3.615090 2.350492 4.941573 5.075963 30 C 6.918835 2.342552 3.607349 4.793819 4.656306 31 C 5.594996 1.355356 4.064572 3.683347 3.646862 32 H 8.051904 6.904943 6.651047 4.770897 3.124334 33 H 6.774441 3.368066 4.859989 4.238482 2.133850 34 H 4.139523 4.783927 5.734640 0.973457 3.216829 35 H 2.846556 2.273819 6.228493 3.356643 4.118187 36 H 2.454832 7.222933 10.621072 6.054054 6.856540 37 H 4.433110 8.678435 11.348408 6.563554 7.238767 38 H 6.778883 10.754311 12.659933 7.962183 8.730065 39 H 7.115269 9.728460 9.772060 5.790981 7.435764 40 H 4.914263 7.362808 8.002540 3.636285 5.619955 41 H 6.572548 4.511689 2.587931 2.244655 3.715165 42 H 8.874312 4.501555 2.594514 5.984740 6.037881 43 H 7.356569 2.554678 4.505882 5.763239 5.390822 44 H 4.133851 2.331837 6.137839 3.359713 2.076114 45 H 3.536102 3.864915 6.737795 2.713818 2.043659 46 H 4.210940 4.653854 5.518992 2.609296 5.163162 47 H 3.469645 4.388363 6.610979 3.935011 5.954095 48 H 4.613211 3.479267 4.914906 3.342526 5.238886 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457756 6.418068 0.000000 9 N 9.114875 11.203572 7.625496 0.000000 10 C 1.319909 1.359460 5.741838 9.892516 0.000000 11 C 2.203869 1.320523 5.641933 11.270503 2.087290 12 C 2.435430 3.601305 3.344730 9.965391 3.472410 13 C 3.303304 4.372502 2.957963 9.973655 4.272757 14 C 4.627375 5.866910 2.475140 10.038998 5.723434 15 C 5.746375 6.874860 3.182921 10.375906 6.757511 16 C 4.744611 6.429273 1.302479 8.885835 6.003445 17 C 6.063137 8.060015 2.305036 7.760491 7.381461 18 C 5.260551 7.368956 1.379569 6.862789 6.565702 19 C 8.190594 10.336719 6.483222 1.159636 9.053892 20 C 5.623872 7.852374 2.463281 5.388116 6.850084 21 C 6.506234 8.760226 3.726236 4.831179 7.694628 22 C 7.214955 9.469949 4.871044 3.508447 8.295462 23 C 7.143228 9.353053 5.080219 2.595387 8.127038 24 C 6.345988 8.504670 4.247561 3.510236 7.326851 25 C 5.535507 7.715266 2.868342 4.833068 6.648029 26 C 4.006486 4.281193 4.423653 11.317508 4.601614 27 C 4.350190 4.329999 5.192382 11.495483 4.677909 28 C 5.415334 4.865877 6.543571 12.811250 5.495171 29 C 6.108809 5.333344 7.212166 13.893628 6.176417 30 C 5.870024 5.289891 6.683880 13.756004 6.118602 31 C 4.887200 4.783440 5.352533 12.532863 5.380485 32 H 2.098869 2.150932 6.372617 9.604323 1.080691 33 H 3.231968 2.147882 6.119702 12.209863 3.147005 34 H 3.242380 4.981909 1.940902 8.135393 4.357423 35 H 5.105756 6.107504 3.316850 10.932710 6.143350 36 H 6.933345 8.957778 3.347534 7.717334 8.240901 37 H 6.869051 9.080846 4.065259 5.634853 8.084333 38 H 8.032430 10.272327 5.828242 3.489541 9.083096 39 H 6.610588 8.651890 4.887948 3.492819 7.467539 40 H 5.150299 7.212343 2.524440 5.647069 6.232726 41 H 4.139027 4.397042 4.943509 10.696211 4.476669 42 H 7.045706 6.041333 8.287049 14.896795 6.985807 43 H 6.668316 5.972338 7.441543 14.663957 6.893622 44 H 3.259704 3.972870 4.039766 10.880184 4.124328 45 H 2.514036 4.193962 2.734322 9.117756 3.749464 46 H 5.639162 6.896848 3.003331 9.653029 6.632637 47 H 6.652394 7.873261 3.486002 10.573373 7.727700 48 H 6.077929 6.861610 4.185722 11.333325 6.940988 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341571 1.553604 0.000000 14 C 4.761326 2.550057 1.564035 0.000000 15 C 5.836568 3.921455 2.559729 1.535478 0.000000 16 C 5.440357 2.967219 2.521451 1.506364 2.487623 17 C 7.216873 4.772972 4.810977 3.917134 4.685171 18 C 6.660124 4.353724 4.258088 3.669371 4.360614 19 C 10.316074 8.894121 8.894546 8.911586 9.277917 20 C 7.360541 5.317593 5.263884 4.932129 5.495796 21 C 8.329568 6.337160 6.494191 6.138195 6.787883 22 C 9.198898 7.409591 7.556988 7.334856 7.902993 23 C 9.201065 7.604572 7.592212 7.529723 7.943149 24 C 8.332468 6.780493 6.574019 6.590290 6.879222 25 C 7.369311 5.594484 5.325776 5.230664 5.568248 26 C 3.217596 2.512082 1.526224 2.538025 3.004575 27 C 3.594298 3.566207 2.532648 3.629435 3.683466 28 C 4.229622 4.701096 3.806255 4.779594 4.687573 29 C 4.541525 5.062626 4.350427 5.133930 5.129463 30 C 4.243685 4.382531 3.848956 4.427859 4.662663 31 C 3.587100 3.107751 2.563073 3.125035 3.627811 32 H 3.130629 4.458652 5.201503 6.632112 7.611739 33 H 1.080524 2.857301 3.530670 4.814867 5.834499 34 H 4.346126 2.647227 1.924680 2.497899 3.087399 35 H 4.881429 2.752494 2.166786 1.092304 2.155049 36 H 8.141593 5.731111 5.870005 4.953896 5.685171 37 H 8.568839 6.484918 6.782031 6.303517 7.067966 38 H 10.027286 8.262014 8.513461 8.264637 8.883922 39 H 8.584723 7.244456 6.919417 7.065955 7.216408 40 H 6.835224 5.128207 4.622182 4.608487 4.788901 41 H 3.891058 3.804664 2.724043 3.871316 3.833899 42 H 5.365148 6.107070 5.433257 6.185853 6.097868 43 H 4.904001 5.065623 4.698147 5.102200 5.376001 44 H 2.740758 1.090563 2.189782 2.811701 4.229955 45 H 3.310530 1.090417 2.180613 2.759264 4.195802 46 H 6.011867 4.217494 2.779036 2.168633 1.091929 47 H 6.795795 4.716803 3.511148 2.172369 1.092460 48 H 5.800218 4.242990 2.824076 2.173733 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226546 1.365957 0.000000 19 C 7.735739 6.614325 5.703158 0.000000 20 C 3.596455 2.537602 1.474765 4.228482 0.000000 21 C 4.717116 3.035212 2.503641 3.719975 1.400003 22 C 5.973033 4.411922 3.775588 2.453708 2.420799 23 C 6.316873 5.203222 4.267416 1.435751 2.792732 24 C 5.537984 4.938911 3.764608 2.454492 2.420654 25 C 4.155227 3.756309 2.486664 3.721083 1.399565 26 C 3.866596 6.243135 5.750790 10.267243 6.753475 27 C 4.883222 7.243189 6.559670 10.510766 7.370982 28 C 6.139040 8.536728 7.913684 11.847634 8.752694 29 C 6.585592 8.990659 8.553613 12.890520 9.543796 30 C 5.873353 8.211429 7.955668 12.701652 9.082101 31 C 4.526571 6.845390 6.597952 11.457334 7.748649 32 H 6.796883 7.995173 7.091430 8.860833 7.165918 33 H 5.699464 7.612962 7.191159 11.224721 8.043380 34 H 2.465316 4.208060 3.188184 7.078527 3.782434 35 H 2.119896 4.265971 4.328700 9.791870 5.699098 36 H 3.490291 1.079728 2.208209 6.610737 2.939275 37 H 4.822911 2.753924 2.728923 4.585231 2.160667 38 H 6.860249 5.078126 4.649200 2.674225 3.403881 39 H 6.179573 5.875433 4.633397 2.675609 3.403752 40 H 3.776940 4.022130 2.685672 4.594847 2.150317 41 H 4.905691 7.147518 6.289716 9.754574 6.914137 42 H 7.651007 10.058595 9.631636 13.909719 10.615927 43 H 6.516169 8.768636 8.653600 13.591641 9.855012 44 H 3.360061 5.098156 4.953637 9.792529 6.061723 45 H 2.574938 3.925600 3.505206 8.033386 4.421393 46 H 2.772066 4.808952 4.204825 8.592129 5.104888 47 H 2.697980 4.502213 4.416587 9.465948 5.610547 48 H 3.440248 5.717162 5.413445 10.251464 6.539544 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788632 2.408002 1.386174 0.000000 26 C 8.008948 9.046848 9.004983 7.912136 6.708764 27 C 8.684990 9.588921 9.348302 8.143195 7.066405 28 C 10.068214 10.972497 10.709540 9.484534 8.431846 29 C 10.821552 11.825501 11.689661 10.520319 9.386228 30 C 10.294544 11.398778 11.425333 10.350056 9.126719 31 C 8.937453 10.065886 10.152128 9.127146 7.871666 32 H 7.919923 8.351935 8.078767 7.333156 6.846619 33 H 9.042509 9.998672 10.057731 9.169812 8.123775 34 H 5.100120 5.985492 5.825291 4.715943 3.535664 35 H 6.793260 8.061669 8.386880 7.535404 6.162835 36 H 2.942324 4.261383 5.271741 5.279907 4.280037 37 H 1.084507 2.133701 3.385936 3.872475 3.401231 38 H 2.147359 1.083904 2.156640 3.407117 3.872507 39 H 3.872197 3.407246 2.156107 1.083987 2.147857 40 H 3.394853 3.872187 3.391294 2.142974 1.083571 41 H 8.246923 9.035954 8.663346 7.405545 6.430525 42 H 11.899705 12.892590 12.728925 11.540045 10.427752 43 H 11.020197 12.176592 12.286715 11.257978 10.001965 44 H 6.998833 8.151636 8.473073 7.720499 6.495883 45 H 5.339634 6.428735 6.726419 6.025609 4.851401 46 H 6.463780 7.450442 7.320660 6.160205 4.928983 47 H 6.816345 7.972982 8.115192 7.141723 5.825902 48 H 7.845078 8.947132 8.939492 7.825735 6.543593 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824639 2.428640 1.385082 0.000000 30 C 2.442792 2.786062 2.381294 1.390391 0.000000 31 C 1.394796 2.379029 2.720964 2.393792 1.384208 32 H 5.574475 5.511298 6.296702 7.067074 7.117492 33 H 3.037201 3.513622 3.888622 3.882840 3.446256 34 H 3.197246 3.608357 4.992943 5.876649 5.635552 35 H 2.756836 4.038622 4.997274 5.053581 4.097528 36 H 7.296587 8.318234 9.606645 10.029993 9.206157 37 H 8.305485 9.122038 10.490575 11.129283 10.478002 38 H 10.017971 10.604742 11.989078 12.811833 12.339401 39 H 8.140721 8.187688 9.476441 10.605243 10.576400 40 H 5.904389 6.147421 7.491357 8.494876 8.326419 41 H 2.145591 1.081632 2.146357 3.402946 3.867589 42 H 3.907607 3.404259 2.147046 1.083165 2.162609 43 H 3.409816 3.868990 3.377983 2.162606 1.083431 44 H 2.747725 3.986272 4.920883 4.979288 4.051874 45 H 3.461138 4.469722 5.690329 6.120138 5.428705 46 H 3.332280 3.678932 4.773011 5.479197 5.251447 47 H 4.011544 4.744171 5.669407 5.993672 5.429998 48 H 2.669576 3.206101 3.958840 4.274822 3.880767 31 32 33 34 35 31 C 0.000000 32 H 6.419429 0.000000 33 H 2.988461 4.161549 0.000000 34 H 4.435704 4.992949 4.912430 0.000000 35 H 2.821872 7.126011 4.730000 3.499225 0.000000 36 H 7.842627 8.806712 8.543763 5.247709 5.211178 37 H 9.099115 8.376439 9.216817 5.630107 6.805335 38 H 10.992065 9.096655 10.832065 7.005971 8.928843 39 H 9.429520 7.383500 9.447002 5.001363 8.073485 40 H 7.129079 6.497462 7.548163 2.760905 5.623666 41 H 3.366815 5.165702 4.088664 3.167183 4.521381 42 H 3.386802 7.828348 4.644970 6.929813 6.061201 43 H 2.135330 7.911326 3.972673 6.557252 4.570010 44 H 2.816165 5.159365 2.707794 3.629706 2.568527 45 H 4.111724 4.597297 3.801694 2.534780 3.068116 46 H 4.260576 7.379413 6.166143 2.657994 3.061184 47 H 4.436029 8.580407 6.760016 3.902105 2.514664 48 H 3.080664 7.836387 5.637060 3.751696 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727216 2.458529 0.000000 39 H 6.290414 4.956413 4.301633 0.000000 40 H 4.745913 4.297046 4.956070 2.473170 0.000000 41 H 8.223242 8.795579 10.074065 7.347495 5.466861 42 H 11.094005 12.212386 13.883360 11.584386 9.516778 43 H 9.714098 11.119746 13.085323 11.536898 9.243403 44 H 5.988529 7.000916 8.948072 8.245487 6.077251 45 H 4.831429 5.443164 7.240915 6.601168 4.560165 46 H 5.820020 6.901597 8.477904 6.381233 4.040731 47 H 5.394363 7.007773 8.907627 7.552446 5.154247 48 H 6.715043 8.126568 9.938033 8.087152 5.700745 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950596 2.519678 0.000000 44 H 4.468580 5.976023 4.531991 0.000000 45 H 4.538868 7.175188 6.084274 1.772626 0.000000 46 H 3.518154 6.439693 6.086244 4.761941 4.406873 47 H 4.912614 6.913860 6.011021 4.912772 4.850435 48 H 3.563339 5.176650 4.579705 4.426479 4.754062 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774110 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322636 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506508422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081976125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000011 -0.000013 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2899 1497. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000002725 0.000001070 0.000000071 2 9 -0.000000201 0.000001384 0.000000466 3 9 -0.000002976 0.000000917 0.000000261 4 8 -0.000003017 0.000000488 -0.000000801 5 7 -0.000000950 -0.000003237 0.000000888 6 7 0.000000398 0.000000628 -0.000002620 7 7 0.000000212 -0.000002789 0.000000775 8 7 -0.000000989 0.000000004 0.000001105 9 7 -0.000003820 -0.000001851 -0.000003835 10 6 0.000004221 0.000000305 0.000000034 11 6 0.000003817 0.000000925 0.000004593 12 6 -0.000002180 0.000000284 0.000001024 13 6 0.000002696 -0.000000725 -0.000002275 14 6 0.000001869 0.000000154 0.000004187 15 6 0.000000317 0.000002479 0.000001104 16 6 -0.000001340 0.000000915 -0.000000520 17 6 -0.000000417 -0.000000457 0.000000790 18 6 -0.000001194 0.000000695 -0.000000123 19 6 0.000006134 -0.000003654 0.000002641 20 6 0.000001548 -0.000000869 0.000001540 21 6 0.000001833 -0.000001779 -0.000001224 22 6 -0.000001581 -0.000000058 -0.000003897 23 6 -0.000002553 -0.000001373 -0.000002324 24 6 -0.000001223 -0.000001210 -0.000001088 25 6 -0.000001652 -0.000000364 -0.000000024 26 6 0.000001322 0.000001489 0.000002372 27 6 0.000000276 -0.000000335 0.000000388 28 6 0.000000570 -0.000000069 -0.000000342 29 6 0.000000797 0.000001728 -0.000000591 30 6 0.000000502 0.000001491 0.000001547 31 6 -0.000000323 0.000001711 0.000000597 32 1 0.000002003 -0.000001058 -0.000000646 33 1 0.000000931 -0.000001020 -0.000000482 34 1 -0.000000189 0.000000270 -0.000001958 35 1 -0.000001520 0.000001249 0.000000706 36 1 0.000000525 0.000000720 0.000000397 37 1 -0.000000027 0.000000023 0.000000213 38 1 0.000000444 -0.000001566 -0.000000070 39 1 -0.000000457 -0.000002216 -0.000001629 40 1 -0.000000566 -0.000000913 -0.000001688 41 1 -0.000001105 -0.000000033 -0.000000727 42 1 -0.000001220 0.000000870 0.000000587 43 1 -0.000000200 0.000001646 0.000000327 44 1 0.000000045 0.000000976 -0.000000633 45 1 0.000002159 0.000000888 0.000001832 46 1 -0.000002212 0.000001520 -0.000000041 47 1 -0.000002295 0.000000079 -0.000000119 48 1 -0.000001137 0.000000668 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006134 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004140 RMS 0.000000870 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 6.40D-10 DEPred=-1.16D-11 R=-5.50D+01 Trust test=-5.50D+01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00125 0.00284 0.00405 0.00556 Eigenvalues --- 0.00613 0.00673 0.00809 0.01041 0.01323 Eigenvalues --- 0.01567 0.01647 0.01779 0.01877 0.02020 Eigenvalues --- 0.02071 0.02120 0.02136 0.02155 0.02178 Eigenvalues --- 0.02188 0.02201 0.02215 0.02229 0.02237 Eigenvalues --- 0.02240 0.02270 0.02286 0.02425 0.02469 Eigenvalues --- 0.02539 0.02937 0.03419 0.04069 0.04260 Eigenvalues --- 0.04872 0.05180 0.05289 0.05344 0.05566 Eigenvalues --- 0.05649 0.05684 0.05980 0.06256 0.07046 Eigenvalues --- 0.07543 0.08152 0.08688 0.09171 0.11388 Eigenvalues --- 0.13450 0.14182 0.14495 0.14846 0.15156 Eigenvalues --- 0.15653 0.15809 0.15884 0.15954 0.15991 Eigenvalues --- 0.15999 0.16018 0.16034 0.16267 0.16779 Eigenvalues --- 0.17583 0.18737 0.19552 0.20560 0.21400 Eigenvalues --- 0.21844 0.22032 0.22594 0.22877 0.23221 Eigenvalues --- 0.23668 0.23873 0.24157 0.24714 0.24844 Eigenvalues --- 0.25047 0.25368 0.25834 0.26113 0.27024 Eigenvalues --- 0.27297 0.29204 0.29600 0.30090 0.30952 Eigenvalues --- 0.31894 0.32746 0.33138 0.33952 0.34374 Eigenvalues --- 0.34593 0.34686 0.34767 0.35007 0.35276 Eigenvalues --- 0.35381 0.35479 0.35509 0.35556 0.35601 Eigenvalues --- 0.35673 0.35818 0.35947 0.36176 0.36681 Eigenvalues --- 0.37478 0.39319 0.40755 0.40968 0.41718 Eigenvalues --- 0.42161 0.43194 0.43728 0.44112 0.45763 Eigenvalues --- 0.46224 0.46609 0.46953 0.47645 0.47704 Eigenvalues --- 0.48200 0.48479 0.48773 0.50441 0.50575 Eigenvalues --- 0.52100 0.53249 0.54696 0.55422 0.59160 Eigenvalues --- 0.62702 0.67110 1.27418 Eigenvalue 1 is 1.98D-09 Eigenvector: D6 D5 D7 D76 D75 1 0.31436 0.28348 0.28278 0.25083 0.24473 D74 D64 D73 D68 D19 1 0.21615 -0.21193 0.21006 -0.20894 -0.19910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-3.51136759D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00882 0.45661 0.12240 0.12263 0.28955 Iteration 1 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 -0.00001 0.00000 -0.00001 2.65188 R6 1.83957 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00001 0.00000 0.00001 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84662 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71318 R33 2.64562 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 -0.00001 0.00000 -0.00001 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00001 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 -0.00001 0.00000 -0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91784 0.00000 0.00002 0.00000 0.00002 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91468 0.00000 0.00001 0.00000 0.00001 1.91468 A22 1.92935 0.00000 -0.00001 0.00000 -0.00001 1.92935 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92726 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 -0.00001 0.00000 -0.00001 1.94335 A28 1.92682 0.00000 0.00001 0.00000 0.00001 1.92683 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 -0.00001 0.00000 -0.00001 1.92179 A34 1.92640 0.00000 0.00001 0.00000 0.00001 1.92641 A35 1.92846 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89131 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 -0.00001 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00001 0.00000 0.00001 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11369 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07908 0.00000 0.00001 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14083 0.00000 -0.00002 0.00000 -0.00002 3.14081 A85 3.14271 0.00000 0.00002 0.00000 0.00003 3.14273 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12824 0.00000 -0.00001 0.00000 -0.00001 3.12823 D3 0.00821 0.00000 0.00001 0.00000 0.00001 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24441 0.00000 -0.00001 0.00000 -0.00001 1.24440 D6 -0.87052 0.00000 0.00000 -0.00001 -0.00001 -0.87053 D7 -2.97053 0.00000 -0.00001 0.00000 -0.00001 -2.97055 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14068 0.00000 -0.00004 0.00000 -0.00004 3.14065 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06797 0.00000 -0.00004 0.00000 -0.00004 0.06793 D14 -1.59318 0.00000 -0.00002 0.00000 -0.00002 -1.59320 D15 2.54810 0.00000 0.00000 0.00000 0.00000 2.54810 D16 0.50353 0.00000 -0.00001 0.00000 -0.00001 0.50352 D17 1.47276 0.00000 -0.00001 0.00000 -0.00001 1.47275 D18 -0.66915 0.00000 0.00000 0.00000 0.00000 -0.66914 D19 -2.71371 0.00000 -0.00001 0.00000 -0.00001 -2.71372 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00492 0.00000 -0.00001 0.00000 0.00000 0.00491 D25 3.14013 0.00000 0.00004 0.00000 0.00004 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00000 0.00000 0.00001 -3.13632 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13715 D30 0.94173 0.00000 -0.00003 0.00000 -0.00003 0.94171 D31 3.06490 0.00000 -0.00003 0.00000 -0.00003 3.06486 D32 -1.10218 0.00000 -0.00002 0.00000 -0.00003 -1.10221 D33 3.06793 0.00000 -0.00004 0.00000 -0.00004 3.06789 D34 -1.09210 0.00000 -0.00004 0.00000 -0.00004 -1.09214 D35 1.02401 0.00000 -0.00003 0.00000 -0.00003 1.02398 D36 -1.11994 0.00000 -0.00002 0.00000 -0.00002 -1.11996 D37 1.00322 0.00000 -0.00002 0.00000 -0.00002 1.00320 D38 3.11932 0.00000 -0.00001 0.00000 -0.00001 3.11931 D39 -1.03722 0.00000 0.00003 0.00000 0.00003 -1.03719 D40 1.09451 0.00000 0.00002 0.00000 0.00002 1.09453 D41 -3.12576 0.00000 0.00003 0.00000 0.00003 -3.12574 D42 3.13162 0.00000 0.00002 0.00000 0.00002 3.13164 D43 -1.01984 0.00000 0.00002 0.00000 0.00002 -1.01982 D44 1.04307 0.00000 0.00002 0.00000 0.00002 1.04310 D45 1.02733 0.00000 0.00002 0.00000 0.00002 1.02736 D46 -3.12412 0.00000 0.00002 0.00000 0.00002 -3.12410 D47 -1.06121 0.00000 0.00002 0.00000 0.00002 -1.06119 D48 -0.03123 0.00000 0.00001 0.00000 0.00001 -0.03122 D49 -3.13941 0.00000 -0.00002 0.00000 -0.00001 -3.13942 D50 2.04156 0.00000 0.00001 0.00000 0.00001 2.04157 D51 -1.06662 0.00000 -0.00001 0.00000 -0.00001 -1.06663 D52 -2.13258 0.00000 0.00001 0.00000 0.00001 -2.13257 D53 1.04243 0.00000 -0.00001 0.00000 -0.00001 1.04242 D54 1.00482 0.00000 0.00003 0.00000 0.00003 1.00485 D55 3.10195 0.00000 0.00002 0.00000 0.00002 3.10197 D56 -1.08963 0.00000 0.00003 0.00000 0.00003 -1.08960 D57 -1.13367 0.00000 0.00003 0.00000 0.00003 -1.13365 D58 0.96345 0.00000 0.00002 0.00000 0.00002 0.96348 D59 3.05506 0.00000 0.00003 0.00000 0.00003 3.05509 D60 3.08269 0.00000 0.00003 0.00000 0.00003 3.08272 D61 -1.10337 0.00000 0.00003 0.00000 0.00003 -1.10334 D62 0.98824 0.00000 0.00004 0.00000 0.00004 0.98828 D63 2.36780 0.00000 0.00000 0.00001 0.00001 2.36781 D64 -0.78837 0.00000 0.00000 0.00001 0.00000 -0.78836 D65 -1.76711 0.00000 0.00000 0.00001 0.00000 -1.76711 D66 1.35991 0.00000 -0.00001 0.00001 0.00000 1.35991 D67 0.30783 0.00000 -0.00001 0.00001 0.00000 0.30782 D68 -2.84834 0.00000 -0.00002 0.00001 -0.00001 -2.84835 D69 -0.01459 0.00000 -0.00001 0.00000 -0.00001 -0.01460 D70 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10360 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00001 0.00000 0.00001 -0.02669 D73 2.83215 0.00000 -0.00004 0.00000 -0.00004 2.83211 D74 -0.30776 0.00000 -0.00004 0.00000 -0.00005 -0.30780 D75 -0.32124 0.00000 -0.00004 0.00000 -0.00004 -0.32129 D76 2.82203 0.00000 -0.00005 0.00000 -0.00005 2.82199 D77 3.13137 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02953 0.00000 -0.00001 0.00000 -0.00001 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01647 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00001 0.00000 0.00001 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10863 0.00000 -0.00002 0.00000 -0.00002 -3.10865 D102 0.02608 0.00000 -0.00001 0.00000 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13605 0.00000 0.00001 0.00000 0.00001 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10727 0.00000 0.00002 0.00000 0.00002 3.10729 D107 -3.13276 0.00000 -0.00002 0.00000 -0.00002 -3.13277 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00189 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13457 0.00000 -0.00001 0.00000 -0.00001 -3.13458 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13957 0.00000 0.00002 0.00000 0.00002 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14120 0.00000 0.00002 0.00000 0.00002 3.14122 D119 -3.14008 0.00000 -0.00002 0.00000 -0.00002 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13202 0.00000 0.00001 0.00000 0.00002 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.216164D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925944 6.672878 2 9 0 -2.016728 10.808392 2.836420 3 9 0 2.401830 9.484251 -0.008827 4 8 0 1.073544 8.395179 4.459978 5 7 0 1.118804 11.162723 5.088453 6 7 0 2.141132 10.899695 5.933418 7 7 0 2.716639 12.529613 4.474713 8 7 0 -0.509362 7.358216 6.484856 9 7 0 3.786685 4.284867 11.984558 10 6 0 3.070469 11.743875 5.526163 11 6 0 1.482726 12.129594 4.227292 12 6 0 -0.105872 10.394596 5.141455 13 6 0 -0.065424 9.168565 4.188090 14 6 0 -1.363911 8.315545 4.368355 15 6 0 -1.368321 7.099401 3.430983 16 6 0 -1.496645 7.856810 5.797014 17 6 0 -2.208049 7.236923 8.038222 18 6 0 -0.889389 7.009065 7.764262 19 6 0 2.996927 4.748067 11.272885 20 6 0 0.111146 6.432786 8.681737 21 6 0 -0.107157 6.404038 10.064314 22 6 0 0.833375 5.849621 10.917478 23 6 0 2.017884 5.320619 10.392514 24 6 0 2.251810 5.352547 9.013689 25 6 0 1.302036 5.905769 8.169085 26 6 0 0.056817 9.654383 2.746427 27 6 0 1.182311 9.332433 1.990225 28 6 0 1.304645 9.809485 0.695282 29 6 0 0.340827 10.608764 0.103115 30 6 0 -0.787650 10.936450 0.846317 31 6 0 -0.908125 10.458274 2.139710 32 1 0 4.035984 11.799238 6.008460 33 1 0 0.825747 12.505554 3.456210 34 1 0 0.919312 7.960268 5.317112 35 1 0 -2.220492 8.950653 4.131632 36 1 0 -2.756244 7.023404 8.943597 37 1 0 -1.010063 6.833098 10.484822 38 1 0 0.659231 5.832704 11.987169 39 1 0 3.171027 4.943655 8.610111 40 1 0 1.477359 5.927353 7.100009 41 1 0 1.958700 8.715595 2.422262 42 1 0 0.471850 10.964778 -0.911445 43 1 0 -1.573589 11.558402 0.434859 44 1 0 -0.944845 11.045783 4.893643 45 1 0 -0.215952 10.058799 6.173024 46 1 0 -0.485724 6.482549 3.612144 47 1 0 -2.261926 6.493588 3.598122 48 1 0 -1.360948 7.421098 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896694 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652294 4.243739 4.787550 0.000000 5 N 5.466618 3.876695 5.517761 2.838367 0.000000 6 N 5.978012 5.185318 6.114059 3.095701 1.352148 7 N 7.655820 5.296354 5.429131 4.448991 2.190467 8 N 2.553428 5.242800 7.427179 2.771465 4.367510 9 N 9.349801 12.646122 13.145064 8.993059 10.098453 10 C 7.255497 5.830045 6.015737 4.042057 2.082865 11 C 6.608527 3.990774 5.078119 3.763964 1.344945 12 C 4.094860 3.022546 5.800233 2.419318 1.446602 13 C 4.035065 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997880 5.891213 2.440475 3.845625 15 C 3.718686 3.811896 5.633279 2.949674 5.044163 16 C 1.734157 4.212771 7.180143 2.946757 4.274540 17 C 1.718465 6.312743 9.542350 4.991416 5.931356 18 C 2.540034 6.323718 8.796566 4.085671 5.333448 19 C 8.192887 11.534219 12.250004 7.963449 9.106171 20 C 3.986614 7.605360 9.491289 4.753993 6.024895 21 C 4.705210 8.676822 10.828245 6.063603 6.993372 22 C 6.079428 9.900303 11.621305 6.945276 7.892278 23 C 6.761656 10.172920 11.210313 6.748309 7.941762 24 C 6.292603 9.281450 9.924680 5.601982 7.102769 25 C 4.975588 7.967887 8.994072 4.472902 6.095854 26 C 5.262924 2.374748 3.622078 2.357029 2.981274 27 C 6.428713 3.623307 2.346590 2.643852 3.599029 28 C 7.598587 4.076004 1.343637 4.028227 4.600624 29 C 7.839992 3.615091 2.350487 4.941567 5.075994 30 C 6.918821 2.342551 3.607344 4.793813 4.656338 31 C 5.594985 1.355356 4.064570 3.683343 3.646886 32 H 8.051902 6.904994 6.651118 4.770898 3.124341 33 H 6.774451 3.368110 4.859916 4.238412 2.133846 34 H 4.139541 4.783929 5.734632 0.973454 3.216800 35 H 2.846545 2.273827 6.228482 3.356641 4.118210 36 H 2.454835 7.222924 10.621082 6.054079 6.856536 37 H 4.433100 8.678386 11.348404 6.563555 7.238682 38 H 6.778873 10.754275 12.659951 7.962194 8.729982 39 H 7.115261 9.728487 9.772143 5.791033 7.435758 40 H 4.914252 7.362838 8.002607 3.636344 5.619966 41 H 6.572548 4.511692 2.587931 2.244651 3.715163 42 H 8.874294 4.501552 2.594513 5.984735 6.037922 43 H 7.356552 2.554679 4.505875 5.763235 5.390870 44 H 4.133879 2.331835 6.137819 3.359711 2.076119 45 H 3.536109 3.864920 6.737816 2.713845 2.043652 46 H 4.210906 4.653885 5.519022 2.609271 5.163141 47 H 3.469645 4.388376 6.610957 3.934997 5.954094 48 H 4.613214 3.479316 4.914864 3.342473 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457721 6.418030 0.000000 9 N 9.114828 11.203509 7.625498 0.000000 10 C 1.319911 1.359459 5.741802 9.892453 0.000000 11 C 2.203863 1.320521 5.641902 11.270454 2.087289 12 C 2.435437 3.601307 3.344718 9.965382 3.472420 13 C 3.303312 4.372490 2.957969 9.973674 4.272761 14 C 4.627372 5.866904 2.475138 10.039001 5.723433 15 C 5.746362 6.874844 3.182914 10.375902 6.757498 16 C 4.744594 6.429256 1.302479 8.885834 6.003430 17 C 6.063124 8.060007 2.305037 7.760480 7.381450 18 C 5.260518 7.368923 1.379567 6.862786 6.565668 19 C 8.190532 10.336642 6.483221 1.159634 9.053814 20 C 5.623822 7.852321 2.463277 5.388114 6.850029 21 C 6.506154 8.760145 3.726223 4.831173 7.694542 22 C 7.214869 9.469858 4.871030 3.508440 8.295366 23 C 7.143166 9.352979 5.080212 2.595389 8.126962 24 C 6.345957 8.504626 4.247561 3.510249 7.326808 25 C 5.535485 7.715232 2.868343 4.833077 6.647998 26 C 4.006505 4.281189 4.423664 11.317539 4.601631 27 C 4.350220 4.329989 5.192398 11.495537 4.677933 28 C 5.415380 4.865894 6.543586 12.811311 5.495218 29 C 6.108859 5.333386 7.212178 13.893678 6.176477 30 C 5.870068 5.289940 6.683886 13.756035 6.118658 31 C 4.887232 4.783471 5.352539 12.532886 5.380525 32 H 2.098875 2.150930 6.372583 9.604253 1.080692 33 H 3.231962 2.147882 6.119666 12.209815 3.147005 34 H 3.242362 4.981861 1.940928 8.135431 4.357392 35 H 5.105777 6.107530 3.316849 10.932712 6.143377 36 H 6.933332 8.957774 3.347534 7.717315 8.240891 37 H 6.868953 9.080749 4.065239 5.634845 8.084229 38 H 8.032330 10.272221 5.828228 3.489523 9.082984 39 H 6.610581 8.651864 4.887952 3.492839 7.467519 40 H 5.150312 7.212339 2.524449 5.647085 6.232730 41 H 4.139056 4.397017 4.943530 10.696279 4.476685 42 H 7.045770 6.041397 8.287058 14.896853 6.985886 43 H 6.668373 5.972414 7.441547 14.663983 6.893697 44 H 3.259712 3.972873 4.039772 10.880186 4.124337 45 H 2.514032 4.193957 2.734315 9.117747 3.749463 46 H 5.639137 6.896821 3.003303 9.653010 6.632611 47 H 6.652390 7.873253 3.486015 10.573384 7.727696 48 H 6.077918 6.861595 4.185714 11.333312 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836558 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967215 2.521455 1.506361 2.487617 17 C 7.216871 4.772976 4.810987 3.917131 4.685158 18 C 6.660098 4.353715 4.258094 3.669365 4.360601 19 C 10.316013 8.894103 8.894555 8.911584 9.277909 20 C 7.360498 5.317577 5.263889 4.932123 5.495782 21 C 8.329498 6.337120 6.494179 6.138178 6.787868 22 C 9.198821 7.409549 7.556977 7.334838 7.902976 23 C 9.201005 7.604551 7.592215 7.529714 7.943133 24 C 8.332434 6.780495 6.574038 6.590290 6.879205 25 C 7.369286 5.594490 5.325797 5.230664 5.568230 26 C 3.217584 2.512080 1.526222 2.538032 3.004591 27 C 3.594277 3.566211 2.532647 3.629436 3.683468 28 C 4.229623 4.701103 3.806255 4.779594 4.687576 29 C 4.541551 5.062636 4.350429 5.133932 5.129476 30 C 4.243723 4.382538 3.848957 4.427863 4.662683 31 C 3.587126 3.107755 2.563075 3.125042 3.627836 32 H 3.130627 4.458665 5.201513 6.632113 7.611726 33 H 1.080525 2.857291 3.530628 4.814851 5.834472 34 H 4.346081 2.647227 1.924676 2.497892 3.087368 35 H 4.881459 2.752514 2.166793 1.092306 2.155049 36 H 8.141595 5.731116 5.870015 4.953893 5.685158 37 H 8.568754 6.484859 6.782004 6.303493 7.067950 38 H 10.027196 8.261963 8.513444 8.264619 8.883907 39 H 8.584706 7.244474 6.919448 7.065961 7.216391 40 H 6.835227 5.128237 4.622219 4.608493 4.788878 41 H 3.891024 3.804670 2.724043 3.871313 3.833885 42 H 5.365191 6.107084 5.433258 6.185850 6.097872 43 H 4.904066 5.065638 4.698152 5.102204 5.376020 44 H 2.740760 1.090564 2.189779 2.811715 4.229969 45 H 3.310524 1.090418 2.180628 2.759270 4.195805 46 H 6.011848 4.217487 2.779037 2.168627 1.091927 47 H 6.795795 4.716811 3.511151 2.172376 1.092462 48 H 5.800213 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400000 22 C 5.973019 4.411915 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155225 3.756301 2.486662 3.721088 1.399563 26 C 3.866600 6.243142 5.750799 10.267262 6.753484 27 C 4.883227 7.243201 6.559686 10.510805 7.371003 28 C 6.139042 8.536736 7.913699 11.847678 8.752715 29 C 6.585594 8.990662 8.553621 12.890554 9.543810 30 C 5.873351 8.211426 7.955669 12.701670 9.082105 31 C 4.526571 6.845388 6.597953 11.457346 7.748651 32 H 6.796870 7.995162 7.091397 8.860746 7.165862 33 H 5.699447 7.612964 7.191134 11.224662 8.043339 34 H 2.465331 4.208094 3.188218 7.078555 3.782464 35 H 2.119893 4.265966 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822892 2.753925 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633396 2.675617 3.403750 40 H 3.776943 4.022120 2.685671 4.594855 2.150317 41 H 4.905698 7.147536 6.289740 9.754626 6.914167 42 H 7.651004 10.058593 9.631642 13.909759 10.615941 43 H 6.516166 8.768629 8.653598 13.591655 9.855013 44 H 3.360077 5.098183 4.953648 9.792524 6.061726 45 H 2.574940 3.925608 3.505201 8.033370 4.421380 46 H 2.772041 4.808914 4.204789 8.592103 5.104852 47 H 2.697991 4.502215 4.416593 9.465958 5.610554 48 H 3.440248 5.717159 5.413435 10.251445 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008939 9.046841 9.004995 7.912166 6.708793 27 C 8.684995 9.588930 9.348331 8.143241 7.066447 28 C 10.068219 10.972508 10.709573 9.484584 8.431889 29 C 10.821548 11.825502 11.689684 10.520361 9.386265 30 C 10.294527 11.398765 11.425342 10.350085 9.126745 31 C 8.937434 10.065869 10.152132 9.127170 7.871689 32 H 7.919833 8.351833 8.078686 7.333111 6.846588 33 H 9.042447 9.998602 10.057674 9.169774 8.123744 34 H 5.100139 5.985509 5.825316 4.715977 3.535703 35 H 6.793243 8.061651 8.386872 7.535405 6.162836 36 H 2.942326 4.261377 5.271729 5.279894 4.280024 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246940 9.035976 8.663387 7.405601 6.430577 42 H 11.899701 12.892593 12.728952 11.540090 10.427790 43 H 11.020177 12.176575 12.286721 11.258004 10.001987 44 H 6.998811 8.151611 8.473066 7.720513 6.495902 45 H 5.339593 6.428694 6.726400 6.025615 4.851413 46 H 6.463743 7.450405 7.320625 6.160169 4.928943 47 H 6.816355 7.972989 8.115195 7.141719 5.825896 48 H 7.845060 8.947110 8.939467 7.825708 6.543567 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574499 5.511333 6.296761 7.067143 7.117554 33 H 3.037141 3.513538 3.888554 3.882809 3.446256 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756840 4.038620 4.997268 5.053577 4.097526 36 H 7.296594 8.318245 9.606652 10.029994 9.206152 37 H 8.305458 9.122025 10.490560 11.129258 10.477964 38 H 10.017956 10.604744 11.989081 12.811825 12.339379 39 H 8.140765 8.187751 9.476509 10.605304 10.576446 40 H 5.904437 6.147480 7.491416 8.494930 8.326463 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986251 4.920861 4.979266 4.051852 45 H 3.461145 4.469738 5.690346 6.120152 5.428712 46 H 3.332319 3.678967 4.773050 5.479244 5.251494 47 H 4.011555 4.744168 5.669398 5.993669 5.430003 48 H 2.669585 3.206077 3.958820 4.274828 3.880798 31 32 33 34 35 31 C 0.000000 32 H 6.419473 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992926 4.912366 0.000000 35 H 2.821876 7.126038 4.730021 3.499228 0.000000 36 H 7.842624 8.806701 8.543773 5.247744 5.211173 37 H 9.099076 8.376333 9.216743 5.630118 6.805306 38 H 10.992040 9.096536 10.831986 7.005985 8.928822 39 H 9.429560 7.383479 9.446976 5.001402 8.073493 40 H 7.129120 6.497468 7.548153 2.760957 5.623674 41 H 3.366816 5.165731 4.088572 3.167176 4.521377 42 H 3.386801 7.828439 4.644958 6.929807 6.061191 43 H 2.135332 7.911406 3.972716 6.557250 4.570008 44 H 2.816143 5.159377 2.707793 3.629712 2.568561 45 H 4.111728 4.597300 3.801688 2.534806 3.068135 46 H 4.260619 7.379388 6.166106 2.657949 3.061181 47 H 4.436043 8.580404 6.760000 3.902095 2.514661 48 H 3.080701 7.836373 5.637037 3.751648 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336822 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290398 4.956414 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795580 10.074082 7.347568 5.466928 42 H 11.094001 12.212360 13.883354 11.584451 9.516832 43 H 9.714088 11.119704 13.085296 11.536942 9.243443 44 H 5.988558 7.000875 8.948037 8.245514 6.077290 45 H 4.831437 5.443102 7.240864 6.601191 4.560203 46 H 5.819981 6.901559 8.477869 6.381199 4.040686 47 H 5.394364 7.007786 8.907639 7.552437 5.154230 48 H 6.715041 8.126553 9.938015 8.087122 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976004 4.531981 0.000000 45 H 4.538890 7.175205 6.084286 1.772636 0.000000 46 H 3.518170 6.439734 6.086286 4.761947 4.406864 47 H 4.912601 6.913845 6.011022 4.912795 4.850449 48 H 3.563288 5.176646 4.579740 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510865146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086333070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000017 0.000009 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.92D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000102 0.000001168 0.000000760 2 9 0.000000359 0.000001530 0.000000981 3 9 -0.000000824 0.000000210 -0.000000353 4 8 -0.000000175 -0.000000123 -0.000000152 5 7 0.000001030 -0.000000209 0.000000266 6 7 0.000001201 -0.000000944 0.000000118 7 7 0.000001491 -0.000000730 0.000000210 8 7 -0.000000150 0.000000094 -0.000000178 9 7 -0.000000136 -0.000002773 -0.000001738 10 6 0.000001364 -0.000001186 -0.000000083 11 6 0.000001253 -0.000000225 0.000000483 12 6 0.000000573 0.000000123 0.000000545 13 6 -0.000000169 0.000000533 0.000000215 14 6 -0.000000403 0.000000953 0.000000353 15 6 -0.000001140 0.000001186 0.000000104 16 6 -0.000000234 0.000000761 0.000000297 17 6 0.000000013 0.000000612 0.000000378 18 6 -0.000000129 0.000000016 0.000000113 19 6 -0.000000153 -0.000002395 -0.000001178 20 6 -0.000000102 -0.000000555 -0.000000459 21 6 0.000000125 -0.000000698 -0.000000312 22 6 0.000000090 -0.000001292 -0.000000543 23 6 -0.000000209 -0.000001669 -0.000001127 24 6 -0.000000419 -0.000001534 -0.000001237 25 6 -0.000000497 -0.000000904 -0.000000835 26 6 -0.000000148 0.000000675 0.000000325 27 6 -0.000000458 0.000000314 -0.000000090 28 6 -0.000000736 0.000000558 0.000000079 29 6 -0.000000399 0.000001090 0.000000403 30 6 -0.000000098 0.000001398 0.000000758 31 6 -0.000000069 0.000001177 0.000000653 32 1 0.000001513 -0.000001679 -0.000000251 33 1 0.000001216 0.000000207 0.000000721 34 1 -0.000000290 -0.000000242 -0.000000240 35 1 -0.000000098 0.000001303 0.000000735 36 1 0.000000197 0.000000637 0.000000454 37 1 0.000000516 -0.000000467 -0.000000002 38 1 0.000000428 -0.000001462 -0.000000601 39 1 -0.000000716 -0.000001836 -0.000001420 40 1 -0.000000676 -0.000000797 -0.000000782 41 1 -0.000000645 -0.000000090 -0.000000359 42 1 -0.000000515 0.000001237 0.000000474 43 1 0.000000089 0.000001833 0.000001074 44 1 0.000000994 0.000000621 0.000000819 45 1 0.000000829 0.000000103 0.000000402 46 1 -0.000001278 0.000000672 -0.000000205 47 1 -0.000001299 0.000001484 0.000000214 48 1 -0.000001215 0.000001311 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002773 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000228 RMS 0.000000044 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -4.91D-10 DEPred=-5.22D-10 R= 9.42D-01 Trust test= 9.42D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00175 0.00259 0.00304 0.00469 Eigenvalues --- 0.00643 0.00730 0.00854 0.00908 0.01214 Eigenvalues --- 0.01557 0.01680 0.01721 0.01812 0.01874 Eigenvalues --- 0.01921 0.01993 0.02080 0.02148 0.02163 Eigenvalues --- 0.02183 0.02187 0.02216 0.02223 0.02241 Eigenvalues --- 0.02247 0.02287 0.02338 0.02414 0.02512 Eigenvalues --- 0.02578 0.02949 0.03648 0.04013 0.04385 Eigenvalues --- 0.04699 0.05049 0.05230 0.05309 0.05595 Eigenvalues --- 0.05615 0.05776 0.06519 0.06823 0.07507 Eigenvalues --- 0.07928 0.08765 0.09253 0.10268 0.11291 Eigenvalues --- 0.13023 0.13665 0.14050 0.14792 0.15278 Eigenvalues --- 0.15526 0.15749 0.15889 0.15958 0.15972 Eigenvalues --- 0.15983 0.16008 0.16027 0.16147 0.17192 Eigenvalues --- 0.17739 0.18853 0.19484 0.20349 0.21257 Eigenvalues --- 0.21918 0.21975 0.22277 0.22764 0.23312 Eigenvalues --- 0.23573 0.23914 0.24398 0.24663 0.24802 Eigenvalues --- 0.25085 0.25430 0.25960 0.26494 0.26842 Eigenvalues --- 0.27784 0.28480 0.29484 0.29883 0.31973 Eigenvalues --- 0.32233 0.33051 0.33425 0.33875 0.34388 Eigenvalues --- 0.34561 0.34670 0.34918 0.34964 0.35339 Eigenvalues --- 0.35409 0.35480 0.35543 0.35553 0.35606 Eigenvalues --- 0.35642 0.35974 0.36149 0.36452 0.36727 Eigenvalues --- 0.37817 0.40126 0.40800 0.41748 0.42126 Eigenvalues --- 0.42761 0.43687 0.43796 0.45192 0.45645 Eigenvalues --- 0.46318 0.47028 0.47492 0.47574 0.47976 Eigenvalues --- 0.48234 0.48464 0.48837 0.51154 0.51951 Eigenvalues --- 0.53121 0.54807 0.55820 0.58495 0.62019 Eigenvalues --- 0.63438 0.68861 1.27873 Eigenvalue 1 is 1.84D-08 Eigenvector: D73 D101 D75 D106 D65 1 0.22462 -0.20354 0.19871 0.19370 -0.17881 D67 D63 D121 D52 D6 1 -0.17522 -0.17393 0.16210 0.16000 -0.15897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-1.06479810D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47867 0.01861 0.48302 0.08201 -0.06232 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64480 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 -0.00001 -0.00001 1.92682 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 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D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00053 D118 3.14122 0.00000 0.00000 0.00001 0.00000 3.14123 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.431476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925951 6.672870 2 9 0 -2.016721 10.808408 2.836426 3 9 0 2.401807 9.484224 -0.008847 4 8 0 1.073537 8.395163 4.459964 5 7 0 1.118804 11.162701 5.088476 6 7 0 2.141124 10.899653 5.933444 7 7 0 2.716652 12.529591 4.474770 8 7 0 -0.509369 7.358211 6.484842 9 7 0 3.786698 4.284898 11.984554 10 6 0 3.070471 11.743831 5.526209 11 6 0 1.482735 12.129589 4.227338 12 6 0 -0.105875 10.394580 5.141459 13 6 0 -0.065428 9.168555 4.188083 14 6 0 -1.363918 8.315535 4.368341 15 6 0 -1.368328 7.099395 3.430961 16 6 0 -1.496653 7.856801 5.796999 17 6 0 -2.208045 7.236945 8.038217 18 6 0 -0.889388 7.009074 7.764254 19 6 0 2.996939 4.748098 11.272882 20 6 0 0.111152 6.432804 8.681731 21 6 0 -0.107157 6.404043 10.064307 22 6 0 0.833377 5.849633 10.917472 23 6 0 2.017894 5.320645 10.392510 24 6 0 2.251825 5.352581 9.013686 25 6 0 1.302051 5.905800 8.169082 26 6 0 0.056816 9.654386 2.746424 27 6 0 1.182304 9.332427 1.990217 28 6 0 1.304635 9.809477 0.695271 29 6 0 0.340819 10.608762 0.103109 30 6 0 -0.787649 10.936461 0.846318 31 6 0 -0.908120 10.458288 2.139713 32 1 0 4.035985 11.799177 6.008511 33 1 0 0.825762 12.505570 3.456262 34 1 0 0.919311 7.960253 5.317100 35 1 0 -2.220501 8.950643 4.131621 36 1 0 -2.756236 7.023438 8.943597 37 1 0 -1.010069 6.833088 10.484815 38 1 0 0.659227 5.832708 11.987162 39 1 0 3.171047 4.943697 8.610109 40 1 0 1.477378 5.927386 7.100006 41 1 0 1.958688 8.715580 2.422250 42 1 0 0.471838 10.964769 -0.911454 43 1 0 -1.573588 11.558416 0.434863 44 1 0 -0.944844 11.045771 4.893646 45 1 0 -0.215969 10.058778 6.173025 46 1 0 -0.485729 6.482544 3.612118 47 1 0 -2.261931 6.493580 3.598098 48 1 0 -1.360956 7.421097 2.387148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727211 5.419634 0.000000 4 O 4.652293 4.243740 4.787549 0.000000 5 N 5.466595 3.876696 5.517796 2.838370 0.000000 6 N 5.977980 5.185318 6.114099 3.095700 1.352147 7 N 7.655796 5.296363 5.429199 4.448993 2.190466 8 N 2.553428 5.242797 7.427171 2.771460 4.367486 9 N 9.349806 12.646111 13.145059 8.993052 10.098403 10 C 7.255466 5.830050 6.015794 4.042054 2.082865 11 C 6.608509 3.990784 5.078180 3.763974 1.344945 12 C 4.094842 3.022543 5.800247 2.419322 1.446602 13 C 4.035059 2.885073 4.878639 1.403316 2.487917 14 C 2.848250 2.997888 5.891204 2.440476 3.845628 15 C 3.718700 3.811911 5.633259 2.949672 5.044168 16 C 1.734158 4.212772 7.180135 2.946757 4.274529 17 C 1.718466 6.312732 9.542339 4.991407 5.931312 18 C 2.540037 6.323710 8.796558 4.085664 5.333408 19 C 8.192892 11.534208 12.249999 7.963442 9.106119 20 C 3.986619 7.605350 9.491281 4.753983 6.024846 21 C 4.705213 8.676816 10.828243 6.063601 6.993332 22 C 6.079431 9.900294 11.621302 6.945272 7.892234 23 C 6.761662 10.172909 11.210308 6.748302 7.941710 24 C 6.292609 9.281438 9.924669 5.601969 7.102711 25 C 4.975596 7.967876 8.994059 4.472885 6.095795 26 C 5.262921 2.374748 3.622078 2.357029 2.981281 27 C 6.428709 3.623307 2.346590 2.643850 3.599047 28 C 7.598581 4.076004 1.343636 4.028225 4.600651 29 C 7.839986 3.615090 2.350487 4.941566 5.076021 30 C 6.918817 2.342551 3.607344 4.793813 4.656355 31 C 5.594983 1.355356 4.064569 3.683343 3.646892 32 H 8.051868 6.904999 6.651175 4.770892 3.124342 33 H 6.774439 3.368126 4.859982 4.238426 2.133845 34 H 4.139545 4.783933 5.734630 0.973455 3.216790 35 H 2.846541 2.273840 6.228476 3.356643 4.118219 36 H 2.454833 7.222910 10.621070 6.054070 6.856486 37 H 4.433104 8.678386 11.348408 6.563561 7.238655 38 H 6.778874 10.754267 12.659952 7.962194 8.729943 39 H 7.115268 9.728474 9.772130 5.791017 7.435699 40 H 4.914263 7.362828 8.002591 3.636322 5.619907 41 H 6.572542 4.511691 2.587933 2.244646 3.715181 42 H 8.874286 4.501553 2.594512 5.984734 6.037954 43 H 7.356546 2.554678 4.505876 5.763235 5.390888 44 H 4.133862 2.331827 6.137829 3.359712 2.076121 45 H 3.536080 3.864913 6.737833 2.713856 2.043652 46 H 4.210922 4.653895 5.518997 2.609265 5.163141 47 H 3.469666 4.388396 6.610934 3.934994 5.954099 48 H 4.613225 3.479333 4.914842 3.342474 5.238892 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457686 6.418004 0.000000 9 N 9.114760 11.203429 7.625502 0.000000 10 C 1.319910 1.359460 5.741768 9.892365 0.000000 11 C 2.203863 1.320520 5.641884 11.270396 2.087290 12 C 2.435435 3.601306 3.344701 9.965355 3.472418 13 C 3.303309 4.372496 2.957961 9.973662 4.272761 14 C 4.627368 5.866911 2.475137 10.039004 5.723432 15 C 5.746358 6.874854 3.182921 10.375917 6.757499 16 C 4.744574 6.429245 1.302479 8.885839 6.003412 17 C 6.063066 8.059957 2.305034 7.760484 7.381392 18 C 5.260463 7.368876 1.379567 6.862788 6.565611 19 C 8.190461 10.336562 6.483225 1.159634 9.053725 20 C 5.623754 7.852259 2.463279 5.388115 6.849956 21 C 6.506097 8.760089 3.726228 4.831174 7.694478 22 C 7.214807 9.469792 4.871035 3.508442 8.295292 23 C 7.143094 9.352904 5.080217 2.595389 8.126877 24 C 6.345877 8.504546 4.247563 3.510248 7.326715 25 C 5.535403 7.715157 2.868345 4.833076 6.647909 26 C 4.006510 4.281204 4.423659 11.317530 4.601641 27 C 4.350238 4.330021 5.192393 11.495530 4.677957 28 C 5.415408 4.865945 6.543580 12.811304 5.495258 29 C 6.108888 5.333439 7.212171 13.893670 6.176519 30 C 5.870086 5.289976 6.683881 13.756026 6.118686 31 C 4.887237 4.783488 5.352535 12.532875 5.380536 32 H 2.098876 2.150932 6.372544 9.604146 1.080692 33 H 3.231961 2.147882 6.119656 12.209765 3.147006 34 H 3.242342 4.981847 1.940929 8.135423 4.357370 35 H 5.105779 6.107544 3.316845 10.932711 6.143384 36 H 6.933267 8.957714 3.347531 7.717319 8.240823 37 H 6.868912 9.080707 4.065248 5.634844 8.084181 38 H 8.032276 10.272160 5.828233 3.489527 9.082917 39 H 6.610499 8.651780 4.887954 3.492839 7.467421 40 H 5.150230 7.212266 2.524450 5.647082 6.232641 41 H 4.139075 4.397048 4.943522 10.696272 4.476710 42 H 7.045806 6.041462 8.287051 14.896845 6.985938 43 H 6.668391 5.972452 7.441541 14.663973 6.893727 44 H 3.259713 3.972875 4.039758 10.880160 4.124340 45 H 2.514031 4.193954 2.734296 9.117725 3.749461 46 H 5.639127 6.896824 3.003314 9.653029 6.632604 47 H 6.652384 7.873263 3.486023 10.573403 7.727695 48 H 6.077922 6.861615 4.185720 11.333327 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341567 1.553609 0.000000 14 C 4.761336 2.550061 1.564037 0.000000 15 C 5.836577 3.921458 2.559728 1.535479 0.000000 16 C 5.440341 2.967207 2.521451 1.506360 2.487623 17 C 7.216829 4.772943 4.810973 3.917129 4.685173 18 C 6.660061 4.353688 4.258082 3.669366 4.360615 19 C 10.315954 8.894074 8.894543 8.911586 9.277924 20 C 7.360450 5.317546 5.263875 4.932124 5.495797 21 C 8.329456 6.337098 6.494172 6.138182 6.787882 22 C 9.198772 7.409525 7.556968 7.334842 7.902990 23 C 9.200949 7.604522 7.592204 7.529717 7.943149 24 C 8.332374 6.780461 6.574022 6.590291 6.879221 25 C 7.369229 5.594453 5.325779 5.230665 5.568248 26 C 3.217605 2.512081 1.526223 2.538035 3.004598 27 C 3.594313 3.566217 2.532648 3.629434 3.683463 28 C 4.229673 4.701114 3.806256 4.779589 4.687566 29 C 4.541602 5.062645 4.350430 5.133928 5.129468 30 C 4.243760 4.382543 3.848960 4.427864 4.662686 31 C 3.587146 3.107754 2.563077 3.125048 3.627847 32 H 3.130628 4.458663 5.201511 6.632109 7.611722 33 H 1.080525 2.857292 3.530645 4.814871 5.834501 34 H 4.346077 2.647225 1.924677 2.497900 3.087375 35 H 4.881478 2.752521 2.166798 1.092306 2.155050 36 H 8.141545 5.731079 5.869999 4.953891 5.685174 37 H 8.568723 6.484847 6.782005 6.303501 7.067965 38 H 10.027150 8.261943 8.513438 8.264622 8.883920 39 H 8.584645 7.244438 6.919430 7.065961 7.216407 40 H 6.835172 5.128199 4.622199 4.608494 4.788898 41 H 3.891059 3.804677 2.724041 3.871307 3.833874 42 H 5.365250 6.107096 5.433260 6.185844 6.097860 43 H 4.904102 5.065643 4.698153 5.102204 5.376021 44 H 2.740761 1.090564 2.189779 2.811717 4.229972 45 H 3.310521 1.090418 2.180631 2.759269 4.195806 46 H 6.011860 4.217487 2.779036 2.168628 1.091927 47 H 6.795813 4.716815 3.511154 2.172378 1.092462 48 H 5.800240 4.243002 2.824070 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431739 0.000000 18 C 2.226545 1.365957 0.000000 19 C 7.735741 6.614324 5.703159 0.000000 20 C 3.596454 2.537603 1.474765 4.228482 0.000000 21 C 4.717109 3.035209 2.503635 3.719976 1.400001 22 C 5.973023 4.411915 3.775580 2.453710 2.420792 23 C 6.316871 5.203217 4.267413 1.435755 2.792728 24 C 5.537985 4.938908 3.764608 2.454498 2.420652 25 C 4.155229 3.756308 2.486666 3.721088 1.399565 26 C 3.866599 6.243132 5.750791 10.267252 6.753474 27 C 4.883224 7.243191 6.559679 10.510796 7.370993 28 C 6.139038 8.536726 7.913691 11.847670 8.752706 29 C 6.585588 8.990650 8.553613 12.890546 9.543800 30 C 5.873350 8.211416 7.955662 12.701660 9.082096 31 C 4.526571 6.845379 6.597946 11.457335 7.748641 32 H 6.796848 7.995098 7.091334 8.860639 7.165779 33 H 5.699449 7.612931 7.191106 11.224613 8.043301 34 H 2.465337 4.208089 3.188212 7.078547 3.782455 35 H 2.119889 4.265959 4.328692 9.791867 5.699089 36 H 3.490290 1.079728 2.208207 6.610731 2.939275 37 H 4.822901 2.753923 2.728917 4.585231 2.160666 38 H 6.860239 5.078119 4.649193 2.674224 3.403876 39 H 6.179579 5.875430 4.633399 2.675618 3.403752 40 H 3.776948 4.022130 2.685676 4.594853 2.150319 41 H 4.905692 7.147525 6.289730 9.754617 6.914156 42 H 7.650997 10.058581 9.631633 13.909751 10.615931 43 H 6.516163 8.768617 8.653590 13.591644 9.855003 44 H 3.360069 5.098152 4.953623 9.792496 6.061698 45 H 2.574927 3.925564 3.505167 8.033345 4.421346 46 H 2.772049 4.808934 4.204808 8.592123 5.104872 47 H 2.697998 4.502239 4.416613 9.465978 5.610574 48 H 3.440253 5.717172 5.413447 10.251461 6.539542 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398893 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008934 9.046835 9.004986 7.912153 6.708780 27 C 8.684991 9.588925 9.348323 8.143228 7.066434 28 C 10.068215 10.972503 10.709565 9.484572 8.431876 29 C 10.821543 11.825496 11.689676 10.520350 9.386252 30 C 10.294522 11.398758 11.425334 10.350073 9.126734 31 C 8.937429 10.065861 10.152123 9.127157 7.871677 32 H 7.919759 8.351746 8.078584 7.333001 6.846485 33 H 9.042413 9.998560 10.057627 9.169726 8.123699 34 H 5.100138 5.985505 5.825308 4.715962 3.535686 35 H 6.793243 8.061650 8.386871 7.535404 6.162835 36 H 2.942322 4.261375 5.271733 5.279901 4.280033 37 H 1.084507 2.133698 3.385937 3.872477 3.401233 38 H 2.147357 1.083906 2.156641 3.407118 3.872506 39 H 3.872200 3.407249 2.156109 1.083988 2.147858 40 H 3.394854 3.872186 3.391294 2.142974 1.083572 41 H 8.246936 9.035971 8.663379 7.405587 6.430561 42 H 11.899696 12.892587 12.728944 11.540078 10.427778 43 H 11.020171 12.176566 12.286711 11.257992 10.001975 44 H 6.998792 8.151588 8.473039 7.720482 6.495869 45 H 5.339569 6.428670 6.726374 6.025583 4.851376 46 H 6.463762 7.450424 7.320646 6.160191 4.928967 47 H 6.816372 7.973007 8.115215 7.141741 5.825921 48 H 7.845074 8.947124 8.939483 7.825724 6.543584 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786063 2.381294 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574506 5.511355 6.296800 7.067185 7.117581 33 H 3.037169 3.513580 3.888612 3.882870 3.446303 34 H 3.197242 3.608348 4.992935 5.876644 5.635549 35 H 2.756846 4.038620 4.997267 5.053576 4.097530 36 H 7.296582 8.318234 9.606641 10.029981 9.206140 37 H 8.305460 9.122028 10.490563 11.129260 10.477966 38 H 10.017952 10.604742 11.989080 12.811822 12.339374 39 H 8.140752 8.187736 9.476496 10.605291 10.576434 40 H 5.904423 6.147465 7.491402 8.494917 8.326452 41 H 2.145592 1.081631 2.146358 3.402948 3.867589 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377983 2.162605 1.083431 44 H 2.747697 3.986253 4.920867 4.979272 4.051854 45 H 3.461147 4.469747 5.690357 6.120161 5.428715 46 H 3.332321 3.678958 4.773036 5.479233 5.251493 47 H 4.011563 4.744164 5.669388 5.993662 5.430009 48 H 2.669596 3.206074 3.958811 4.274820 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419483 0.000000 33 H 2.988480 4.161550 0.000000 34 H 4.435703 4.992899 4.912369 0.000000 35 H 2.821885 7.126043 4.730047 3.499235 0.000000 36 H 7.842612 8.806627 8.543731 5.247738 5.211165 37 H 9.099077 8.376276 9.216718 5.630124 6.805311 38 H 10.992034 9.096456 10.831947 7.005985 8.928822 39 H 9.429547 7.383362 9.446927 5.001384 8.073491 40 H 7.129108 6.497366 7.548111 2.760932 5.623674 41 H 3.366816 5.165753 4.088610 3.167172 4.521375 42 H 3.386801 7.828492 4.645026 6.929807 6.061188 43 H 2.135332 7.911437 3.972762 6.557252 4.570011 44 H 2.816138 5.159381 2.707792 3.629712 2.568569 45 H 4.111726 4.597300 3.801684 2.534812 3.068133 46 H 4.260625 7.379375 6.166128 2.657955 3.061181 47 H 4.436057 8.580396 6.760029 3.902102 2.514662 48 H 3.080716 7.836379 5.637075 3.751656 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336811 0.000000 38 H 4.727209 2.458527 0.000000 39 H 6.290407 4.956416 4.301636 0.000000 40 H 4.745908 4.297048 4.956069 2.473170 0.000000 41 H 8.223249 8.795582 10.074080 7.347552 5.466909 42 H 11.093988 12.212362 13.883351 11.584438 9.516818 43 H 9.714074 11.119704 13.085289 11.536929 9.243432 44 H 5.988523 7.000866 8.948018 8.245482 6.077257 45 H 4.831389 5.443088 7.240844 6.601160 4.560166 46 H 5.820003 6.901578 8.477887 6.381221 4.040712 47 H 5.394391 7.007803 8.907655 7.552460 5.154258 48 H 6.715055 8.126567 9.938028 8.087139 5.700733 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950596 2.519673 0.000000 44 H 4.468567 5.976013 4.531983 0.000000 45 H 4.538901 7.175217 6.084287 1.772632 0.000000 46 H 3.518154 6.439718 6.086284 4.761947 4.406865 47 H 4.912589 6.913832 6.011026 4.912801 4.850448 48 H 3.563279 5.176632 4.579742 4.426505 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322643 0.0729779 0.0655160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5516937255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5092405626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000012 -0.000004 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000811 0.000000992 0.000000886 2 9 0.000000570 0.000001640 0.000001121 3 9 -0.000000119 0.000000403 -0.000000474 4 8 0.000000035 0.000000136 0.000000122 5 7 0.000000476 0.000000352 0.000001297 6 7 0.000001547 -0.000001886 -0.000000040 7 7 0.000002330 -0.000000242 0.000001240 8 7 0.000000206 0.000000035 -0.000000154 9 7 -0.000000223 -0.000002537 -0.000001723 10 6 0.000001182 -0.000000401 -0.000001016 11 6 0.000001584 -0.000001511 -0.000000424 12 6 -0.000000493 -0.000000756 0.000001045 13 6 -0.000000528 0.000001626 -0.000000375 14 6 -0.000000057 0.000001096 0.000000132 15 6 -0.000000924 0.000001852 0.000000301 16 6 0.000000444 0.000000223 0.000000746 17 6 -0.000000634 -0.000000081 0.000001181 18 6 0.000000037 0.000000577 -0.000000696 19 6 -0.000000179 -0.000002818 -0.000001183 20 6 0.000000354 -0.000001255 -0.000000881 21 6 0.000000203 -0.000000063 -0.000000808 22 6 0.000001368 -0.000002170 -0.000000597 23 6 -0.000000780 -0.000001081 -0.000001502 24 6 -0.000000205 -0.000001678 0.000000102 25 6 -0.000002457 -0.000000713 -0.000000758 26 6 -0.000000110 0.000000306 0.000000628 27 6 -0.000000415 0.000000350 -0.000000383 28 6 -0.000002141 0.000000541 0.000000369 29 6 0.000000519 0.000000920 0.000000411 30 6 -0.000000212 0.000001017 0.000001096 31 6 -0.000000735 0.000000678 0.000000524 32 1 0.000001093 -0.000001559 -0.000000378 33 1 0.000001164 0.000000211 0.000000416 34 1 -0.000000670 -0.000000158 -0.000000355 35 1 0.000000134 0.000001766 0.000000266 36 1 -0.000000006 0.000000563 0.000000669 37 1 0.000000290 -0.000000273 -0.000000197 38 1 0.000000658 -0.000001407 -0.000000817 39 1 -0.000000954 -0.000001676 -0.000001258 40 1 -0.000000741 -0.000000520 -0.000001090 41 1 -0.000000614 0.000000015 -0.000000538 42 1 -0.000000577 0.000001340 0.000000579 43 1 0.000000212 0.000001956 0.000001039 44 1 0.000001181 0.000000988 0.000000422 45 1 0.000001213 -0.000000122 0.000000254 46 1 -0.000001135 0.000000485 -0.000000107 47 1 -0.000001494 0.000001423 0.000000360 48 1 -0.000001208 0.000001419 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002818 RMS 0.000000986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001697 RMS 0.000000370 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 8.37D-11 DEPred=-7.43D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00168 0.00312 0.00393 0.00564 Eigenvalues --- 0.00767 0.00869 0.00912 0.01171 0.01399 Eigenvalues --- 0.01541 0.01686 0.01756 0.01870 0.01932 Eigenvalues --- 0.01994 0.02085 0.02135 0.02152 0.02182 Eigenvalues --- 0.02189 0.02210 0.02217 0.02232 0.02238 Eigenvalues --- 0.02255 0.02291 0.02350 0.02402 0.02497 Eigenvalues --- 0.02576 0.03180 0.03647 0.03765 0.04481 Eigenvalues --- 0.04931 0.05191 0.05296 0.05468 0.05546 Eigenvalues --- 0.05645 0.05707 0.06211 0.06603 0.07154 Eigenvalues --- 0.07410 0.08247 0.08629 0.09127 0.11741 Eigenvalues --- 0.13142 0.13950 0.14655 0.14915 0.15279 Eigenvalues --- 0.15665 0.15844 0.15865 0.15954 0.15965 Eigenvalues --- 0.15982 0.16011 0.16067 0.16576 0.16833 Eigenvalues --- 0.17669 0.18843 0.19362 0.20396 0.21122 Eigenvalues --- 0.21731 0.21959 0.22519 0.22715 0.22974 Eigenvalues --- 0.23431 0.23758 0.23915 0.24621 0.24698 Eigenvalues --- 0.25013 0.25172 0.25747 0.25988 0.26631 Eigenvalues --- 0.27988 0.28604 0.29366 0.29853 0.30677 Eigenvalues --- 0.32375 0.33276 0.33647 0.33940 0.34390 Eigenvalues --- 0.34594 0.34765 0.34855 0.35052 0.35157 Eigenvalues --- 0.35488 0.35500 0.35536 0.35547 0.35620 Eigenvalues --- 0.35689 0.35966 0.36099 0.36434 0.36832 Eigenvalues --- 0.37309 0.38659 0.39761 0.40713 0.41791 Eigenvalues --- 0.42889 0.43452 0.43935 0.44174 0.45620 Eigenvalues --- 0.46332 0.46645 0.46969 0.47716 0.47825 Eigenvalues --- 0.48085 0.48650 0.48745 0.50110 0.51129 Eigenvalues --- 0.52204 0.53296 0.54514 0.55490 0.58958 Eigenvalues --- 0.62978 0.66568 1.26661 Eigenvalue 1 is 3.70D-08 Eigenvector: D76 D74 D75 D16 D73 1 0.37063 0.30099 0.29650 -0.23063 0.22686 D15 D14 D6 D5 D7 1 -0.21190 -0.18474 0.18047 0.16334 0.13708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-7.41889859D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01772 0.21772 0.02188 0.35867 0.38400 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 -0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 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0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.371983D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991768 7.925954 6.672881 2 9 0 -2.016719 10.808397 2.836432 3 9 0 2.401836 9.484264 -0.008822 4 8 0 1.073540 8.395160 4.459977 5 7 0 1.118813 11.162711 5.088447 6 7 0 2.141141 10.899692 5.933413 7 7 0 2.716641 12.529607 4.474701 8 7 0 -0.509368 7.358212 6.484856 9 7 0 3.786704 4.284905 11.984551 10 6 0 3.070476 11.743876 5.526156 11 6 0 1.482730 12.129579 4.227282 12 6 0 -0.105863 10.394584 5.141454 13 6 0 -0.065423 9.168552 4.188089 14 6 0 -1.363915 8.315543 4.368357 15 6 0 -1.368338 7.099397 3.430988 16 6 0 -1.496650 7.856811 5.797016 17 6 0 -2.208056 7.236927 8.038223 18 6 0 -0.889398 7.009061 7.764261 19 6 0 2.996938 4.748095 11.272881 20 6 0 0.111138 6.432780 8.681735 21 6 0 -0.107173 6.404014 10.064311 22 6 0 0.833364 5.849604 10.917473 23 6 0 2.017886 5.320632 10.392510 24 6 0 2.251819 5.352577 9.013687 25 6 0 1.302039 5.905788 8.169084 26 6 0 0.056818 9.654373 2.746427 27 6 0 1.182310 9.332424 1.990224 28 6 0 1.304648 9.809489 0.695285 29 6 0 0.340835 10.608776 0.103125 30 6 0 -0.787642 10.936459 0.846328 31 6 0 -0.908119 10.458274 2.139717 32 1 0 4.035989 11.799248 6.008454 33 1 0 0.825751 12.505532 3.456197 34 1 0 0.919303 7.960240 5.317105 35 1 0 -2.220493 8.950657 4.131635 36 1 0 -2.756252 7.023413 8.943599 37 1 0 -1.010089 6.833053 10.484818 38 1 0 0.659214 5.832672 11.987163 39 1 0 3.171047 4.943708 8.610111 40 1 0 1.477369 5.927388 7.100009 41 1 0 1.958699 8.715581 2.422256 42 1 0 0.471860 10.964800 -0.911431 43 1 0 -1.573578 11.558419 0.434873 44 1 0 -0.944836 11.045773 4.893646 45 1 0 -0.215936 10.058784 6.173023 46 1 0 -0.485749 6.482535 3.612157 47 1 0 -2.261950 6.493596 3.598125 48 1 0 -1.360955 7.421090 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727225 5.419634 0.000000 4 O 4.652293 4.243738 4.787555 0.000000 5 N 5.466617 3.876682 5.517743 2.838373 0.000000 6 N 5.978017 5.185309 6.114046 3.095718 1.352148 7 N 7.655818 5.296337 5.429106 4.449005 2.190467 8 N 2.553428 5.242793 7.427184 2.771461 4.367510 9 N 9.349800 12.646096 13.145044 8.993035 10.098421 10 C 7.255502 5.830033 6.015721 4.042077 2.082866 11 C 6.608522 3.990756 5.078093 3.763970 1.344945 12 C 4.094857 3.022538 5.800223 2.419318 1.446603 13 C 4.035064 2.885069 4.878637 1.403316 2.487916 14 C 2.848248 2.997877 5.891222 2.440476 3.845625 15 C 3.718682 3.811899 5.633302 2.949676 5.044165 16 C 1.734156 4.212765 7.180150 2.946756 4.274540 17 C 1.718465 6.312736 9.542357 4.991415 5.931358 18 C 2.540032 6.323710 8.796572 4.085669 5.333451 19 C 8.192886 11.534196 12.249990 7.963429 9.106145 20 C 3.986614 7.605351 9.491293 4.753987 6.024896 21 C 4.705208 8.676818 10.828253 6.063605 6.993386 22 C 6.079426 9.900294 11.621307 6.945272 7.892283 23 C 6.761655 10.172901 11.210306 6.748293 7.941745 24 C 6.292603 9.281426 9.924667 5.601958 7.102737 25 C 4.975588 7.967867 8.994064 4.472881 6.095830 26 C 5.262922 2.374748 3.622078 2.357030 2.981270 27 C 6.428715 3.623307 2.346590 2.643856 3.599023 28 C 7.598589 4.076004 1.343637 4.028230 4.600610 29 C 7.839993 3.615090 2.350486 4.941570 5.075976 30 C 6.918818 2.342551 3.607343 4.793815 4.656322 31 C 5.594981 1.355357 4.064569 3.683343 3.646875 32 H 8.051909 6.904982 6.651107 4.770922 3.124342 33 H 6.774440 3.368087 4.859883 4.238411 2.133845 34 H 4.139539 4.783927 5.734637 0.973455 3.216816 35 H 2.846544 2.273823 6.228487 3.356641 4.118208 36 H 2.454833 7.222915 10.621088 6.054079 6.856538 37 H 4.433097 8.678391 11.348420 6.563566 7.238714 38 H 6.778870 10.754270 12.659957 7.962194 8.729995 39 H 7.115261 9.728456 9.772120 5.790999 7.435710 40 H 4.914254 7.362811 8.002592 3.636310 5.619925 41 H 6.572553 4.511692 2.587930 2.244656 3.715162 42 H 8.874295 4.501552 2.594512 5.984738 6.037901 43 H 7.356549 2.554681 4.505874 5.763237 5.390853 44 H 4.133870 2.331825 6.137811 3.359712 2.076118 45 H 3.536109 3.864916 6.737805 2.713839 2.043652 46 H 4.210894 4.653891 5.519059 2.609276 5.163148 47 H 3.469642 4.388374 6.610981 3.935001 5.954095 48 H 4.613214 3.479326 4.914882 3.342469 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457732 6.418036 0.000000 9 N 9.114799 11.203481 7.625490 0.000000 10 C 1.319912 1.359459 5.741815 9.892426 0.000000 11 C 2.203863 1.320521 5.641901 11.270423 2.087289 12 C 2.435439 3.601307 3.344713 9.965352 3.472421 13 C 3.303321 4.372495 2.957966 9.973651 4.272771 14 C 4.627380 5.866906 2.475137 10.038991 5.723441 15 C 5.746374 6.874850 3.182911 10.375898 6.757512 16 C 4.744603 6.429258 1.302479 8.885828 6.003439 17 C 6.063133 8.060012 2.305038 7.760482 7.381461 18 C 5.260531 7.368931 1.379567 6.862784 6.565682 19 C 8.190510 10.336621 6.483215 1.159634 9.053795 20 C 5.623832 7.852329 2.463276 5.388112 6.850043 21 C 6.506178 8.760168 3.726224 4.831172 7.694571 22 C 7.214882 9.469872 4.871029 3.508441 8.295385 23 C 7.143154 9.352970 5.080207 2.595389 8.126956 24 C 6.345930 8.504600 4.247554 3.510246 7.326785 25 C 5.535467 7.715215 2.868337 4.833075 6.647985 26 C 4.006508 4.281187 4.423660 11.317516 4.601635 27 C 4.350222 4.329986 5.192399 11.495516 4.677936 28 C 5.415372 4.865876 6.543588 12.811290 5.495208 29 C 6.108846 5.333360 7.212178 13.893655 6.176459 30 C 5.870057 5.289917 6.683883 13.756011 6.118642 31 C 4.887226 4.783457 5.352534 12.532861 5.380517 32 H 2.098876 2.150930 6.372600 9.604230 1.080692 33 H 3.231961 2.147882 6.119659 12.209782 3.147005 34 H 3.242392 4.981885 1.940923 8.135411 4.357424 35 H 5.105781 6.107526 3.316848 10.932701 6.143379 36 H 6.933341 8.957778 3.347536 7.717324 8.240901 37 H 6.868995 9.080790 4.065244 5.634845 8.084276 38 H 8.032352 10.272245 5.828227 3.489525 9.083013 39 H 6.610534 8.651818 4.887944 3.492836 7.467474 40 H 5.150277 7.212304 2.524440 5.647082 6.232699 41 H 4.139065 4.397022 4.943534 10.696260 4.476696 42 H 7.045753 6.041365 8.287059 14.896830 6.985863 43 H 6.668358 5.972386 7.441544 14.663959 6.893677 44 H 3.259710 3.972870 4.039764 10.880154 4.124335 45 H 2.514031 4.193957 2.734307 9.117712 3.749463 46 H 5.639155 6.896838 3.003293 9.653000 6.632634 47 H 6.652404 7.873258 3.486018 10.573395 7.727710 48 H 6.077925 6.861597 4.185710 11.333302 6.940984 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761320 2.550056 1.564035 0.000000 15 C 5.836558 3.921453 2.559725 1.535478 0.000000 16 C 5.440342 2.967211 2.521453 1.506360 2.487615 17 C 7.216871 4.772974 4.810986 3.917130 4.685153 18 C 6.660100 4.353712 4.258092 3.669364 4.360596 19 C 10.315988 8.894077 8.894536 8.911575 9.277906 20 C 7.360498 5.317572 5.263884 4.932120 5.495778 21 C 8.329513 6.337126 6.494182 6.138178 6.787861 22 C 9.198827 7.409547 7.556973 7.334836 7.902970 23 C 9.200989 7.604531 7.592201 7.529707 7.943129 24 C 8.332403 6.780464 6.574015 6.590281 6.879204 25 C 7.369263 5.594464 5.325778 5.230656 5.568228 26 C 3.217577 2.512077 1.526222 2.538032 3.004595 27 C 3.594268 3.566206 2.532647 3.629439 3.683479 28 C 4.229602 4.701095 3.806254 4.779599 4.687592 29 C 4.541524 5.062626 4.350428 5.133936 5.129492 30 C 4.243699 4.382529 3.848956 4.427864 4.662695 31 C 3.587109 3.107748 2.563074 3.125041 3.627841 32 H 3.130627 4.458667 5.201526 6.632125 7.611746 33 H 1.080525 2.857288 3.530621 4.814839 5.834462 34 H 4.346097 2.647234 1.924677 2.497889 3.087359 35 H 4.881451 2.752511 2.166794 1.092306 2.155050 36 H 8.141594 5.731113 5.870014 4.953891 5.685153 37 H 8.568786 6.484879 6.782016 6.303496 7.067942 38 H 10.027211 8.261967 8.513445 8.264617 8.883900 39 H 8.584658 7.244430 6.919416 7.065949 7.216393 40 H 6.835186 5.128197 4.622189 4.608482 4.788879 41 H 3.891021 3.804669 2.724044 3.871318 3.833896 42 H 5.365160 6.107072 5.433257 6.185855 6.097891 43 H 4.904040 5.065630 4.698151 5.102205 5.376031 44 H 2.740758 1.090565 2.189780 2.811710 4.229965 45 H 3.310524 1.090418 2.180626 2.759269 4.195802 46 H 6.011855 4.217487 2.779040 2.168625 1.091927 47 H 6.795791 4.716809 3.511151 2.172376 1.092462 48 H 5.800209 4.242993 2.824062 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735732 6.614322 5.703155 0.000000 20 C 3.596450 2.537601 1.474764 4.228480 0.000000 21 C 4.717104 3.035207 2.503634 3.719975 1.400001 22 C 5.973017 4.411913 3.775578 2.453709 2.420791 23 C 6.316861 5.203214 4.267409 1.435756 2.792725 24 C 5.537977 4.938906 3.764604 2.454497 2.420650 25 C 4.155221 3.756305 2.486662 3.721087 1.399563 26 C 3.866598 6.243140 5.750796 10.267243 6.753480 27 C 4.883230 7.243203 6.559687 10.510788 7.371002 28 C 6.139046 8.536739 7.913701 11.847662 8.752715 29 C 6.585595 8.990662 8.553621 12.890536 9.543807 30 C 5.873350 8.211424 7.955666 12.701650 9.082100 31 C 4.526567 6.845384 6.597948 11.457325 7.748644 32 H 6.796883 7.995175 7.091416 8.860732 7.165882 33 H 5.699437 7.612959 7.191130 11.224635 8.043335 34 H 2.465328 4.208092 3.188214 7.078538 3.782459 35 H 2.119892 4.265965 4.328693 9.791859 5.699089 36 H 3.490291 1.079728 2.208210 6.610735 2.939277 37 H 4.822894 2.753918 2.728914 4.585232 2.160665 38 H 6.860233 5.078118 4.649192 2.674222 3.403875 39 H 6.179569 5.875429 4.633396 2.675616 3.403750 40 H 3.776938 4.022126 2.685672 4.594854 2.150318 41 H 4.905704 7.147542 6.289745 9.754612 6.914170 42 H 7.651006 10.058594 9.631642 13.909741 10.615939 43 H 6.516164 8.768625 8.653594 13.591635 9.855008 44 H 3.360068 5.098176 4.953640 9.792495 6.061716 45 H 2.574936 3.925607 3.505197 8.033339 4.421371 46 H 2.772033 4.808900 4.204775 8.592094 5.104838 47 H 2.697992 4.502213 4.416593 9.465968 5.610556 48 H 3.440247 5.717156 5.413430 10.251436 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008941 9.046838 9.004981 7.912144 6.708776 27 C 8.685000 9.588930 9.348319 8.143222 7.066434 28 C 10.068224 10.972508 10.709562 9.484567 8.431878 29 C 10.821551 11.825499 11.689672 10.520343 9.386251 30 C 10.294528 11.398760 11.425327 10.350064 9.126729 31 C 8.937434 10.065863 10.152116 9.127148 7.871671 32 H 7.919868 8.351858 8.078685 7.333093 6.846581 33 H 9.042457 9.998604 10.057655 9.169740 8.123717 34 H 5.100142 5.985507 5.825303 4.715954 3.535682 35 H 6.793243 8.061648 8.386864 7.535396 6.162829 36 H 2.942324 4.261379 5.271736 5.279904 4.280034 37 H 1.084508 2.133701 3.385937 3.872477 3.401232 38 H 2.147356 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394854 3.872186 3.391294 2.142976 1.083573 41 H 8.246949 9.035979 8.663379 7.405585 6.430566 42 H 11.899704 12.892591 12.728940 11.540073 10.427778 43 H 11.020177 12.176569 12.286706 11.257983 10.001971 44 H 6.998812 8.151605 8.473044 7.720481 6.495875 45 H 5.339597 6.428689 6.726375 6.025577 4.851380 46 H 6.463727 7.450389 7.320614 6.160163 4.928936 47 H 6.816352 7.972989 8.115203 7.141733 5.825908 48 H 7.845054 8.947102 8.939459 7.825700 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574506 5.511341 6.296756 7.067128 7.117540 33 H 3.037127 3.513520 3.888525 3.882772 3.446222 34 H 3.197241 3.608352 4.992939 5.876646 5.635547 35 H 2.756839 4.038621 4.997271 5.053579 4.097526 36 H 7.296592 8.318247 9.606655 10.029993 9.206148 37 H 8.305469 9.122039 10.490573 11.129269 10.477973 38 H 10.017957 10.604748 11.989085 12.811826 12.339377 39 H 8.140735 8.187723 9.476483 10.605277 10.576418 40 H 5.904410 6.147457 7.491397 8.494910 8.326440 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162606 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747700 3.986249 4.920855 4.979258 4.051845 45 H 3.461142 4.469732 5.690337 6.120143 5.428706 46 H 3.332330 3.678989 4.773080 5.479272 5.251514 47 H 4.011556 4.744178 5.669413 5.993682 5.430010 48 H 2.669587 3.206082 3.958834 4.274845 3.880813 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988426 4.161548 0.000000 34 H 4.435701 4.992963 4.912373 0.000000 35 H 2.821874 7.126043 4.730006 3.499226 0.000000 36 H 7.842619 8.806714 8.543767 5.247743 5.211171 37 H 9.099084 8.376385 9.216769 5.630129 6.805311 38 H 10.992038 9.096570 10.831997 7.005987 8.928821 39 H 9.429530 7.383439 9.446927 5.001370 8.073481 40 H 7.129094 6.497444 7.548109 2.760919 5.623663 41 H 3.366816 5.165748 4.088561 3.167181 4.521381 42 H 3.386800 7.828418 4.644919 6.929809 6.061193 43 H 2.135333 7.911387 3.972681 6.557251 4.570008 44 H 2.816138 5.159374 2.707791 3.629717 2.568555 45 H 4.111723 4.597300 3.801688 2.534808 3.068136 46 H 4.260631 7.379417 6.166105 2.657938 3.061180 47 H 4.436043 8.580424 6.759986 3.902091 2.514657 48 H 3.080711 7.836386 5.637024 3.751635 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336810 0.000000 38 H 4.727214 2.458530 0.000000 39 H 6.290411 4.956415 4.301633 0.000000 40 H 4.745909 4.297047 4.956069 2.473172 0.000000 41 H 8.223267 8.795597 10.074089 7.347542 5.466907 42 H 11.094001 12.212371 13.883355 11.584426 9.516813 43 H 9.714083 11.119712 13.085294 11.536914 9.243421 44 H 5.988550 7.000890 8.948037 8.245472 6.077251 45 H 4.831436 5.443124 7.240865 6.601141 4.560156 46 H 5.819966 6.901541 8.477852 6.381198 4.040684 47 H 5.394361 7.007776 8.907636 7.552458 5.154250 48 H 6.715038 8.126547 9.938006 8.087115 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468566 5.975995 4.531973 0.000000 45 H 4.538886 7.175195 6.084280 1.772638 0.000000 46 H 3.518194 6.439765 6.086305 4.761945 4.406858 47 H 4.912613 6.913861 6.011028 4.912788 4.850448 48 H 3.563290 5.176666 4.579757 4.426499 4.754068 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729779 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5523274323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5098741789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000008 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000261 0.000001211 0.000000459 2 9 0.000000362 0.000001322 0.000000656 3 9 -0.000000809 -0.000000190 -0.000000539 4 8 0.000000054 -0.000000406 -0.000000536 5 7 0.000001261 -0.000000485 0.000000421 6 7 0.000001601 -0.000000699 0.000000026 7 7 0.000001769 -0.000000659 0.000000258 8 7 -0.000001281 -0.000000129 0.000000134 9 7 0.000000393 -0.000003067 -0.000001055 10 6 0.000000503 -0.000001633 0.000000079 11 6 0.000001187 -0.000000037 0.000000232 12 6 0.000000647 0.000000227 0.000001158 13 6 -0.000000415 0.000001212 0.000000448 14 6 -0.000000559 0.000001060 0.000000200 15 6 -0.000001425 0.000001144 0.000000053 16 6 0.000000016 0.000000624 0.000000494 17 6 0.000000244 0.000000522 0.000000191 18 6 0.000000292 0.000000021 0.000000473 19 6 -0.000000808 -0.000002280 -0.000001931 20 6 -0.000000312 -0.000000131 -0.000000404 21 6 -0.000000425 -0.000000637 -0.000000805 22 6 0.000000203 -0.000001172 -0.000000065 23 6 0.000000464 -0.000001820 -0.000000953 24 6 -0.000000421 -0.000001798 -0.000001135 25 6 -0.000000354 -0.000000674 -0.000001169 26 6 0.000000010 0.000000684 0.000000126 27 6 -0.000000488 0.000000377 -0.000000263 28 6 -0.000000196 0.000000781 0.000000403 29 6 -0.000000799 0.000001080 0.000000107 30 6 -0.000000195 0.000001460 0.000000975 31 6 -0.000000342 0.000001487 0.000000620 32 1 0.000001551 -0.000001771 -0.000000325 33 1 0.000001135 0.000000389 0.000000572 34 1 -0.000000385 0.000000153 -0.000000253 35 1 0.000000054 0.000001279 0.000000636 36 1 0.000000425 0.000000561 0.000000436 37 1 0.000000820 -0.000000548 -0.000000118 38 1 0.000000530 -0.000001464 -0.000000550 39 1 -0.000000778 -0.000001869 -0.000001335 40 1 -0.000000863 -0.000000912 -0.000000442 41 1 -0.000000594 -0.000000199 -0.000000192 42 1 -0.000000440 0.000001237 0.000000434 43 1 0.000000110 0.000001772 0.000001201 44 1 0.000001194 0.000000239 0.000001021 45 1 0.000000714 0.000000426 0.000000215 46 1 -0.000001005 0.000000440 -0.000000384 47 1 -0.000001206 0.000001554 0.000000167 48 1 -0.000001176 0.000001316 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003067 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 0.000000921 RMS 0.000000224 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -5.28D-11 DEPred=-1.37D-10 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00266 0.00407 0.00509 0.00718 Eigenvalues --- 0.00802 0.00929 0.01021 0.01186 0.01429 Eigenvalues --- 0.01668 0.01730 0.01768 0.01882 0.01985 Eigenvalues --- 0.02060 0.02106 0.02135 0.02152 0.02181 Eigenvalues --- 0.02209 0.02216 0.02223 0.02226 0.02243 Eigenvalues --- 0.02275 0.02336 0.02438 0.02496 0.02546 Eigenvalues --- 0.02688 0.03251 0.03820 0.04081 0.04476 Eigenvalues --- 0.05014 0.05064 0.05455 0.05527 0.05659 Eigenvalues --- 0.05740 0.05933 0.06276 0.06724 0.07296 Eigenvalues --- 0.07709 0.08440 0.08861 0.09092 0.11831 Eigenvalues --- 0.13241 0.14286 0.14683 0.15149 0.15334 Eigenvalues --- 0.15693 0.15853 0.15886 0.15945 0.15969 Eigenvalues --- 0.15989 0.16016 0.16084 0.16729 0.17360 Eigenvalues --- 0.17809 0.19056 0.19212 0.20782 0.21154 Eigenvalues --- 0.21968 0.22151 0.22476 0.22651 0.23214 Eigenvalues --- 0.23551 0.23674 0.24098 0.24608 0.24849 Eigenvalues --- 0.25026 0.25252 0.25529 0.26734 0.27246 Eigenvalues --- 0.28347 0.28593 0.29890 0.30014 0.31373 Eigenvalues --- 0.32626 0.33280 0.34049 0.34309 0.34418 Eigenvalues --- 0.34605 0.34801 0.34914 0.35057 0.35236 Eigenvalues --- 0.35501 0.35510 0.35543 0.35596 0.35638 Eigenvalues --- 0.35825 0.35886 0.36072 0.37012 0.37498 Eigenvalues --- 0.37697 0.38503 0.40123 0.41590 0.41904 Eigenvalues --- 0.43124 0.43615 0.43846 0.44169 0.45782 Eigenvalues --- 0.46415 0.46765 0.47034 0.47631 0.47820 Eigenvalues --- 0.48188 0.48531 0.49777 0.50316 0.51801 Eigenvalues --- 0.51978 0.53418 0.54132 0.55616 0.58860 Eigenvalues --- 0.62996 0.65868 1.26894 Eigenvalue 1 is 4.05D-07 Eigenvector: D66 D68 D15 D16 D64 1 0.28054 0.27940 -0.25228 -0.24760 0.24480 D14 D65 D67 D18 D19 1 -0.23744 0.20466 0.20352 -0.18517 -0.18049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-2.86616458D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11385 0.04502 0.47280 0.01670 0.35163 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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-3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.596352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925953 6.672881 2 9 0 -2.016726 10.808392 2.836419 3 9 0 2.401831 9.484247 -0.008827 4 8 0 1.073545 8.395179 4.459980 5 7 0 1.118803 11.162725 5.088450 6 7 0 2.141133 10.899699 5.933413 7 7 0 2.716634 12.529621 4.474709 8 7 0 -0.509362 7.358216 6.484858 9 7 0 3.786685 4.284858 11.984554 10 6 0 3.070468 11.743882 5.526157 11 6 0 1.482721 12.129598 4.227289 12 6 0 -0.105872 10.394596 5.141455 13 6 0 -0.065423 9.168565 4.188090 14 6 0 -1.363909 8.315545 4.368357 15 6 0 -1.368321 7.099400 3.430986 16 6 0 -1.496644 7.856812 5.797016 17 6 0 -2.208048 7.236931 8.038225 18 6 0 -0.889389 7.009067 7.764264 19 6 0 2.996925 4.748060 11.272883 20 6 0 0.111145 6.432785 8.681739 21 6 0 -0.107161 6.404031 10.064315 22 6 0 0.833371 5.849611 10.917478 23 6 0 2.017882 5.320614 10.392513 24 6 0 2.251811 5.352549 9.013689 25 6 0 1.302037 5.905773 8.169087 26 6 0 0.056819 9.654382 2.746427 27 6 0 1.182313 9.332432 1.990225 28 6 0 1.304646 9.809483 0.695281 29 6 0 0.340829 10.608761 0.103114 30 6 0 -0.787648 10.936448 0.846316 31 6 0 -0.908123 10.458272 2.139709 32 1 0 4.035983 11.799248 6.008453 33 1 0 0.825740 12.505557 3.456208 34 1 0 0.919312 7.960267 5.317113 35 1 0 -2.220491 8.950653 4.131633 36 1 0 -2.756242 7.023415 8.943602 37 1 0 -1.010068 6.833086 10.484823 38 1 0 0.659225 5.832688 11.987169 39 1 0 3.171030 4.943662 8.610111 40 1 0 1.477363 5.927363 7.100011 41 1 0 1.958703 8.715594 2.422262 42 1 0 0.471852 10.964775 -0.911446 43 1 0 -1.573587 11.558400 0.434857 44 1 0 -0.944845 11.045782 4.893643 45 1 0 -0.215949 10.058799 6.173024 46 1 0 -0.485724 6.482547 3.612146 47 1 0 -2.261926 6.493587 3.598127 48 1 0 -1.360949 7.421095 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652293 4.243739 4.787552 0.000000 5 N 5.466613 3.876692 5.517761 2.838368 0.000000 6 N 5.978009 5.185316 6.114057 3.095702 1.352148 7 N 7.655815 5.296350 5.429134 4.448995 2.190467 8 N 2.553427 5.242801 7.427180 2.771465 4.367513 9 N 9.349801 12.646124 13.145063 8.993057 10.098460 10 C 7.255494 5.830041 6.015736 4.042059 2.082865 11 C 6.608521 3.990769 5.078122 3.763967 1.344945 12 C 4.094854 3.022546 5.800234 2.419318 1.446603 13 C 4.035063 2.885070 4.878638 1.403317 2.487914 14 C 2.848249 2.997880 5.891214 2.440476 3.845625 15 C 3.718688 3.811897 5.633281 2.949676 5.044164 16 C 1.734157 4.212771 7.180144 2.946757 4.274539 17 C 1.718465 6.312743 9.542351 4.991416 5.931355 18 C 2.540033 6.323718 8.796567 4.085672 5.333450 19 C 8.192887 11.534221 12.250004 7.963449 9.106178 20 C 3.986614 7.605362 9.491291 4.753993 6.024901 21 C 4.705210 8.676826 10.828249 6.063605 6.993382 22 C 6.079428 9.900307 11.621308 6.945278 7.892289 23 C 6.761656 10.172921 11.210314 6.748309 7.941768 24 C 6.292603 9.281449 9.924679 5.601980 7.102771 25 C 4.975588 7.967886 8.994070 4.472899 6.095854 26 C 5.262923 2.374748 3.622078 2.357030 2.981272 27 C 6.428713 3.623307 2.346590 2.643854 3.599029 28 C 7.598587 4.076004 1.343637 4.028228 4.600624 29 C 7.839992 3.615090 2.350487 4.941569 5.075992 30 C 6.918819 2.342551 3.607344 4.793814 4.656336 31 C 5.594984 1.355356 4.064570 3.683344 3.646883 32 H 8.051900 6.904990 6.651116 4.770900 3.124341 33 H 6.774443 3.368104 4.859922 4.238416 2.133846 34 H 4.139539 4.783929 5.734633 0.973454 3.216803 35 H 2.846544 2.273827 6.228482 3.356641 4.118209 36 H 2.454835 7.222922 10.621083 6.054079 6.856534 37 H 4.433100 8.678393 11.348410 6.563560 7.238695 38 H 6.778873 10.754281 12.659956 7.962197 8.729995 39 H 7.115261 9.728484 9.772138 5.791028 7.435757 40 H 4.914253 7.362833 8.002602 3.636337 5.619960 41 H 6.572549 4.511692 2.587931 2.244653 3.715164 42 H 8.874293 4.501552 2.594514 5.984737 6.037920 43 H 7.356551 2.554680 4.505875 5.763236 5.390868 44 H 4.133871 2.331835 6.137821 3.359711 2.076119 45 H 3.536103 3.864921 6.737816 2.713843 2.043653 46 H 4.210908 4.653886 5.519024 2.609273 5.163143 47 H 3.469647 4.388377 6.610960 3.934998 5.954094 48 H 4.613215 3.479317 4.914867 3.342476 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457726 6.418035 0.000000 9 N 9.114838 11.203522 7.625497 0.000000 10 C 1.319911 1.359459 5.741808 9.892467 0.000000 11 C 2.203863 1.320521 5.641906 11.270464 2.087289 12 C 2.435438 3.601308 3.344718 9.965385 3.472420 13 C 3.303311 4.372492 2.957971 9.973674 4.272762 14 C 4.627372 5.866905 2.475138 10.039000 5.723434 15 C 5.746363 6.874846 3.182913 10.375898 6.757500 16 C 4.744595 6.429257 1.302478 8.885834 6.003431 17 C 6.063125 8.060007 2.305037 7.760481 7.381451 18 C 5.260523 7.368928 1.379567 6.862786 6.565673 19 C 8.190543 10.336655 6.483221 1.159634 9.053828 20 C 5.623830 7.852329 2.463277 5.388114 6.850039 21 C 6.506168 8.760158 3.726224 4.831174 7.694557 22 C 7.214883 9.469872 4.871031 3.508442 8.295383 23 C 7.143176 9.352991 5.080212 2.595390 8.126975 24 C 6.345962 8.504632 4.247559 3.510248 7.326815 25 C 5.535488 7.715236 2.868341 4.833077 6.648003 26 C 4.006503 4.281188 4.423665 11.317539 4.601630 27 C 4.350218 4.329990 5.192400 11.495537 4.677931 28 C 5.415377 4.865894 6.543588 12.811311 5.495215 29 C 6.108856 5.333384 7.212179 13.893678 6.176474 30 C 5.870065 5.289936 6.683887 13.756036 6.118654 31 C 4.887229 4.783468 5.352540 12.532886 5.380521 32 H 2.098875 2.150929 6.372589 9.604270 1.080692 33 H 3.231962 2.147883 6.119668 12.209823 3.147005 34 H 3.242366 4.981868 1.940928 8.135431 4.357398 35 H 5.105777 6.107529 3.316849 10.932711 6.143376 36 H 6.933333 8.957772 3.347534 7.717317 8.240891 37 H 6.868970 9.080765 4.065242 5.634846 8.084248 38 H 8.032348 10.272239 5.828229 3.489526 9.083005 39 H 6.610581 8.651867 4.887950 3.492838 7.467522 40 H 5.150308 7.212337 2.524446 5.647084 6.232727 41 H 4.139055 4.397021 4.943532 10.696279 4.476686 42 H 7.045766 6.041394 8.287060 14.896853 6.985882 43 H 6.668369 5.972408 7.441548 14.663984 6.893692 44 H 3.259712 3.972872 4.039772 10.880188 4.124337 45 H 2.514034 4.193957 2.734316 9.117750 3.749464 46 H 5.639139 6.896826 3.003302 9.653006 6.632615 47 H 6.652392 7.873255 3.486012 10.573379 7.727698 48 H 6.077920 6.861599 4.185713 11.333309 6.940979 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341557 1.553606 0.000000 14 C 4.761323 2.550057 1.564035 0.000000 15 C 5.836560 3.921454 2.559726 1.535478 0.000000 16 C 5.440345 2.967213 2.521454 1.506361 2.487617 17 C 7.216869 4.772973 4.810987 3.917131 4.685159 18 C 6.660100 4.353715 4.258095 3.669365 4.360601 19 C 10.316022 8.894107 8.894557 8.911583 9.277906 20 C 7.360504 5.317579 5.263891 4.932123 5.495780 21 C 8.329509 6.337126 6.494183 6.138180 6.787866 22 C 9.198832 7.409555 7.556980 7.334839 7.902974 23 C 9.201013 7.604553 7.592217 7.529714 7.943130 24 C 8.332437 6.780494 6.574037 6.590288 6.879202 25 C 7.369288 5.594488 5.325795 5.230662 5.568228 26 C 3.217583 2.512080 1.526222 2.538033 3.004593 27 C 3.594279 3.566211 2.532648 3.629437 3.683471 28 C 4.229625 4.701104 3.806255 4.779595 4.687578 29 C 4.541550 5.062637 4.350429 5.133933 5.129478 30 C 4.243721 4.382538 3.848957 4.427864 4.662685 31 C 3.587124 3.107755 2.563075 3.125043 3.627837 32 H 3.130626 4.458665 5.201514 6.632114 7.611729 33 H 1.080525 2.857292 3.530629 4.814850 5.834473 34 H 4.346086 2.647228 1.924676 2.497891 3.087367 35 H 4.881456 2.752512 2.166793 1.092306 2.155049 36 H 8.141592 5.731112 5.870015 4.953893 5.685159 37 H 8.568767 6.484868 6.782011 6.303495 7.067948 38 H 10.027210 8.261971 8.513449 8.264620 8.883905 39 H 8.584707 7.244470 6.919444 7.065958 7.216388 40 H 6.835223 5.128229 4.622213 4.608489 4.788876 41 H 3.891028 3.804671 2.724044 3.871314 3.833888 42 H 5.365190 6.107084 5.433259 6.185851 6.097875 43 H 4.904062 5.065639 4.698152 5.102205 5.376021 44 H 2.740760 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759270 4.195805 46 H 6.011852 4.217487 2.779039 2.168628 1.091927 47 H 6.795796 4.716810 3.511152 2.172376 1.092462 48 H 5.800215 4.242996 2.824067 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503634 3.719977 1.400001 22 C 5.973019 4.411914 3.775580 2.453710 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792726 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155224 3.756302 2.486662 3.721088 1.399563 26 C 3.866600 6.243142 5.750800 10.267263 6.753486 27 C 4.883228 7.243202 6.559688 10.510805 7.371004 28 C 6.139043 8.536737 7.913700 11.847678 8.752716 29 C 6.585594 8.990662 8.553623 12.890555 9.543811 30 C 5.873352 8.211426 7.955670 12.701671 9.082106 31 C 4.526571 6.845388 6.597954 11.457347 7.748652 32 H 6.796872 7.995164 7.091404 8.860763 7.165873 33 H 5.699445 7.612961 7.191135 11.224670 8.043343 34 H 2.465329 4.208093 3.188217 7.078556 3.782465 35 H 2.119892 4.265966 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822894 2.753923 2.728915 4.585233 2.160665 38 H 6.860236 5.078121 4.649193 2.674222 3.403876 39 H 6.179573 5.875425 4.633396 2.675617 3.403750 40 H 3.776941 4.022122 2.685671 4.594855 2.150317 41 H 4.905700 7.147538 6.289742 9.754626 6.914169 42 H 7.651004 10.058593 9.631643 13.909760 10.615942 43 H 6.516166 8.768629 8.653599 13.591657 9.855014 44 H 3.360073 5.098179 4.953646 9.792526 6.061726 45 H 2.574938 3.925605 3.505201 8.033373 4.421382 46 H 2.772042 4.808916 4.204789 8.592100 5.104850 47 H 2.697991 4.502215 4.416591 9.465953 5.610550 48 H 3.440249 5.717159 5.413434 10.251443 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008943 9.046845 9.004996 7.912164 6.708791 27 C 8.684999 9.588934 9.348332 8.143239 7.066446 28 C 10.068223 10.972511 10.709574 9.484582 8.431888 29 C 10.821552 11.825505 11.689685 10.520360 9.386263 30 C 10.294531 11.398768 11.425343 10.350083 9.126743 31 C 8.937438 10.065873 10.152134 9.127168 7.871687 32 H 7.919851 8.351852 8.078701 7.333120 6.846594 33 H 9.042456 9.998611 10.057680 9.169776 8.123745 34 H 5.100142 5.985511 5.825316 4.715975 3.535700 35 H 6.793244 8.061652 8.386871 7.535404 6.162835 36 H 2.942324 4.261377 5.271730 5.279896 4.280027 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246945 9.035980 8.663389 7.405599 6.430576 42 H 11.899705 12.892596 12.728953 11.540088 10.427789 43 H 11.020181 12.176579 12.286722 11.258002 10.001986 44 H 6.998816 8.151616 8.473067 7.720511 6.495899 45 H 5.339599 6.428700 6.726402 6.025613 4.851409 46 H 6.463742 7.450402 7.320622 6.160167 4.928941 47 H 6.816350 7.972984 8.115190 7.141716 5.825893 48 H 7.845059 8.947109 8.939465 7.825706 6.543566 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574497 5.511332 6.296758 7.067139 7.117549 33 H 3.037141 3.513542 3.888558 3.882810 3.446254 34 H 3.197241 3.608350 4.992937 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053577 4.097527 36 H 7.296594 8.318246 9.606653 10.029994 9.206151 37 H 8.305465 9.122032 10.490566 11.129265 10.477971 38 H 10.017962 10.604749 11.989086 12.811831 12.339384 39 H 8.140762 8.187747 9.476505 10.605300 10.576442 40 H 5.904431 6.147476 7.491412 8.494925 8.326458 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986252 4.920863 4.979268 4.051854 45 H 3.461145 4.469737 5.690346 6.120152 5.428713 46 H 3.332321 3.678970 4.773053 5.479247 5.251496 47 H 4.011557 4.744171 5.669401 5.993672 5.430006 48 H 2.669589 3.206081 3.958824 4.274831 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435701 4.992932 4.912371 0.000000 35 H 2.821876 7.126038 4.730017 3.499227 0.000000 36 H 7.842624 8.806703 8.543768 5.247743 5.211173 37 H 9.099082 8.376353 9.216754 5.630122 6.805310 38 H 10.992046 9.096559 10.831999 7.005989 8.928825 39 H 9.429556 7.383484 9.446976 5.001398 8.073490 40 H 7.129114 6.497467 7.548148 2.760949 5.623670 41 H 3.366816 5.165731 4.088577 3.167178 4.521378 42 H 3.386801 7.828434 4.644959 6.929808 6.061191 43 H 2.135332 7.911400 3.972712 6.557250 4.570009 44 H 2.816144 5.159376 2.707792 3.629712 2.568559 45 H 4.111729 4.597301 3.801688 2.534805 3.068135 46 H 4.260620 7.379392 6.166109 2.657949 3.061181 47 H 4.436044 8.580406 6.760000 3.902094 2.514661 48 H 3.080704 7.836376 5.637039 3.751648 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336817 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290401 4.956415 4.301633 0.000000 40 H 4.745900 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795586 10.074087 7.347564 5.466924 42 H 11.094002 12.212366 13.883360 11.584447 9.516827 43 H 9.714088 11.119711 13.085302 11.536938 9.243438 44 H 5.988552 7.000883 8.948044 8.245510 6.077282 45 H 4.831433 5.443112 7.240872 6.601186 4.560194 46 H 5.819983 6.901558 8.477866 6.381197 4.040685 47 H 5.394365 7.007781 8.907634 7.552435 5.154229 48 H 6.715041 8.126552 9.938013 8.087120 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976006 4.531983 0.000000 45 H 4.538890 7.175205 6.084287 1.772636 0.000000 46 H 3.518174 6.439737 6.086288 4.761947 4.406864 47 H 4.912604 6.913849 6.011024 4.912793 4.850448 48 H 3.563292 5.176649 4.579742 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509230065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084697998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000007 0.000003 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2735 2591. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1619 1402. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000001166 0.000000738 2 9 0.000000302 0.000001541 0.000000994 3 9 -0.000000867 0.000000296 -0.000000309 4 8 -0.000000361 -0.000000040 -0.000000336 5 7 0.000000921 -0.000000171 0.000000192 6 7 0.000001008 -0.000000971 0.000000261 7 7 0.000001264 -0.000000832 0.000000014 8 7 -0.000000146 -0.000000006 -0.000000059 9 7 -0.000000257 -0.000002671 -0.000001722 10 6 0.000001506 -0.000001079 -0.000000028 11 6 0.000001226 -0.000000306 0.000000545 12 6 0.000000914 0.000000463 0.000000375 13 6 -0.000000036 0.000000294 0.000000219 14 6 -0.000000356 0.000001041 0.000000247 15 6 -0.000001145 0.000001172 0.000000167 16 6 -0.000000302 0.000000703 0.000000384 17 6 0.000000198 0.000000614 0.000000230 18 6 -0.000000133 0.000000068 0.000000082 19 6 -0.000000045 -0.000002421 -0.000001247 20 6 -0.000000111 -0.000000495 -0.000000358 21 6 0.000000293 -0.000000871 -0.000000389 22 6 -0.000000042 -0.000001275 -0.000000652 23 6 -0.000000226 -0.000001677 -0.000000992 24 6 -0.000000427 -0.000001452 -0.000001306 25 6 -0.000000459 -0.000000905 -0.000000762 26 6 -0.000000112 0.000000540 0.000000255 27 6 -0.000000648 0.000000239 0.000000032 28 6 -0.000000647 0.000000510 0.000000058 29 6 -0.000000383 0.000001081 0.000000415 30 6 -0.000000095 0.000001463 0.000000787 31 6 0.000000060 0.000001123 0.000000706 32 1 0.000001580 -0.000001698 -0.000000204 33 1 0.000001312 0.000000167 0.000000787 34 1 -0.000000263 -0.000000230 -0.000000267 35 1 -0.000000158 0.000001291 0.000000716 36 1 0.000000163 0.000000620 0.000000421 37 1 0.000000529 -0.000000507 0.000000002 38 1 0.000000467 -0.000001466 -0.000000630 39 1 -0.000000711 -0.000001802 -0.000001385 40 1 -0.000000698 -0.000000836 -0.000000780 41 1 -0.000000679 -0.000000119 -0.000000341 42 1 -0.000000491 0.000001240 0.000000458 43 1 0.000000062 0.000001852 0.000001091 44 1 0.000000979 0.000000613 0.000000865 45 1 0.000000839 0.000000134 0.000000481 46 1 -0.000001288 0.000000715 -0.000000178 47 1 -0.000001280 0.000001515 0.000000211 48 1 -0.000001181 0.000001368 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 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 0.000000327 RMS 0.000000085 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 2.59D-11 DEPred=-5.60D-11 R=-4.63D-01 Trust test=-4.63D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00059 0.00115 0.00347 Eigenvalues --- 0.00439 0.00574 0.00595 0.00889 0.01302 Eigenvalues --- 0.01406 0.01536 0.01640 0.01746 0.01835 Eigenvalues --- 0.01925 0.02041 0.02086 0.02123 0.02151 Eigenvalues --- 0.02180 0.02186 0.02212 0.02229 0.02243 Eigenvalues --- 0.02250 0.02293 0.02303 0.02371 0.02526 Eigenvalues --- 0.02601 0.03031 0.03166 0.03855 0.04047 Eigenvalues --- 0.04677 0.04880 0.05055 0.05166 0.05501 Eigenvalues --- 0.05579 0.05737 0.05880 0.07171 0.07676 Eigenvalues --- 0.07811 0.08292 0.08914 0.10154 0.11400 Eigenvalues --- 0.12013 0.13263 0.13528 0.14611 0.14723 Eigenvalues --- 0.15409 0.15733 0.15820 0.15924 0.15956 Eigenvalues --- 0.15982 0.16022 0.16063 0.16134 0.16689 Eigenvalues --- 0.17309 0.18125 0.19427 0.20284 0.20769 Eigenvalues --- 0.21094 0.21397 0.22056 0.22581 0.22735 Eigenvalues --- 0.23272 0.23636 0.23856 0.24270 0.24538 Eigenvalues --- 0.24937 0.25099 0.25549 0.26665 0.27518 Eigenvalues --- 0.27592 0.28419 0.29844 0.30422 0.31255 Eigenvalues --- 0.31422 0.32396 0.33077 0.33938 0.34487 Eigenvalues --- 0.34550 0.34575 0.34852 0.34900 0.35268 Eigenvalues --- 0.35347 0.35506 0.35534 0.35583 0.35617 Eigenvalues --- 0.35655 0.35951 0.36120 0.36457 0.37339 Eigenvalues --- 0.37907 0.39472 0.39972 0.41317 0.41636 Eigenvalues --- 0.42554 0.43428 0.44199 0.44589 0.45788 Eigenvalues --- 0.46063 0.47023 0.47431 0.47714 0.48000 Eigenvalues --- 0.48170 0.49652 0.50362 0.51753 0.52394 Eigenvalues --- 0.53744 0.54836 0.55556 0.59005 0.61678 Eigenvalues --- 0.65126 0.88881 1.26636 Eigenvalue 1 is 2.08D-13 Eigenvector: D76 D74 D75 D73 D50 1 -0.25867 -0.24223 -0.22080 -0.20436 -0.18566 D36 D12 D52 D30 D13 1 -0.17048 0.16997 -0.15908 -0.15487 0.15139 Eigenvalue 2 is 8.26D-06 Eigenvector: D32 D30 D31 D13 D38 1 0.21879 0.21340 0.20974 0.18852 0.18347 D7 D36 D37 D106 D5 1 -0.17930 0.17808 0.17443 0.16435 -0.16323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-4.79366317D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64602 0.27099 0.04118 0.08351 -0.04170 Iteration 1 RMS(Cart)= 0.00008875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56124 R4 2.53911 0.00000 0.00000 0.00002 0.00002 2.53912 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65190 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49544 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 -0.00003 -0.00003 2.93586 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06058 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 -0.00002 -0.00001 1.86315 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 -0.00001 -0.00001 1.78546 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00001 0.00001 2.00982 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15087 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00002 0.00002 2.14427 A14 2.20986 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90276 0.00000 0.00000 0.00002 0.00002 1.90278 A17 1.85839 0.00000 0.00000 -0.00002 -0.00002 1.85837 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89777 A21 1.91468 0.00000 0.00000 -0.00003 -0.00003 1.91466 A22 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86863 A24 1.91565 0.00000 0.00000 0.00001 0.00001 1.91566 A25 1.90767 0.00000 0.00000 0.00002 0.00002 1.90769 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92726 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92683 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 -0.00001 -0.00001 1.90281 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 -0.00001 -0.00001 1.92178 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92642 A35 1.92847 0.00000 0.00000 0.00001 0.00001 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 -0.00001 -0.00001 1.89595 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14461 0.00000 0.00000 0.00002 0.00002 2.14464 A41 2.15393 0.00000 0.00000 -0.00002 -0.00002 2.15391 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11059 0.00000 0.00000 0.00001 0.00001 2.11060 A44 2.24634 0.00000 0.00000 -0.00001 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 -0.00001 0.00000 2.20850 A48 2.11368 0.00000 0.00000 -0.00001 -0.00001 2.11368 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A53 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09195 A58 2.09376 0.00000 0.00000 0.00002 0.00002 2.09378 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08875 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00002 0.00002 2.09868 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13751 0.00000 0.00000 0.00001 0.00001 2.13753 A75 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06262 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 -0.00002 -0.00002 3.14080 A85 3.14273 0.00000 0.00000 0.00004 0.00005 3.14278 D1 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D2 3.12823 0.00000 0.00000 -0.00003 -0.00003 3.12819 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 -0.00001 -0.00001 -3.11211 D5 1.24440 0.00000 0.00000 0.00006 0.00006 1.24446 D6 -0.87052 0.00000 0.00000 0.00006 0.00007 -0.87046 D7 -2.97054 0.00000 0.00000 0.00008 0.00008 -2.97047 D8 0.00567 0.00000 0.00000 -0.00003 -0.00003 0.00564 D9 3.08520 0.00000 0.00000 0.00005 0.00005 3.08525 D10 -0.00701 0.00000 0.00000 0.00004 0.00004 -0.00697 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14064 D12 -3.07973 0.00000 0.00000 -0.00005 -0.00005 -3.07978 D13 0.06792 0.00000 0.00000 -0.00009 -0.00009 0.06783 D14 -1.59320 0.00000 0.00000 -0.00004 -0.00004 -1.59324 D15 2.54810 0.00000 0.00000 -0.00005 -0.00005 2.54805 D16 0.50352 0.00000 0.00000 -0.00004 -0.00004 0.50348 D17 1.47275 0.00000 0.00000 0.00005 0.00005 1.47280 D18 -0.66914 0.00000 0.00000 0.00004 0.00004 -0.66910 D19 -2.71372 0.00000 0.00000 0.00006 0.00006 -2.71366 D20 -0.00271 0.00000 0.00000 0.00001 0.00001 -0.00270 D21 3.13201 0.00000 0.00000 0.00003 0.00003 3.13204 D22 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D23 -3.13589 0.00000 0.00000 -0.00001 -0.00001 -3.13589 D24 0.00491 0.00000 0.00000 -0.00003 -0.00003 0.00489 D25 3.14016 0.00000 0.00000 0.00001 0.00002 3.14018 D26 -0.00810 0.00000 0.00000 -0.00003 -0.00003 -0.00813 D27 -3.13632 0.00000 0.00000 0.00002 0.00002 -3.13630 D28 0.01484 0.00000 0.00000 0.00003 0.00003 0.01487 D29 -3.13715 0.00000 0.00000 -0.00001 -0.00001 -3.13716 D30 0.94171 0.00000 0.00000 -0.00006 -0.00006 0.94165 D31 3.06487 0.00000 0.00000 -0.00008 -0.00008 3.06478 D32 -1.10221 0.00000 0.00000 -0.00008 -0.00008 -1.10228 D33 3.06789 0.00000 0.00000 -0.00004 -0.00004 3.06785 D34 -1.09214 0.00000 0.00000 -0.00006 -0.00006 -1.09219 D35 1.02398 0.00000 0.00000 -0.00005 -0.00005 1.02392 D36 -1.11996 0.00000 0.00000 -0.00004 -0.00004 -1.12000 D37 1.00320 0.00000 0.00000 -0.00006 -0.00006 1.00314 D38 3.11931 0.00000 0.00000 -0.00005 -0.00005 3.11926 D39 -1.03719 0.00000 0.00000 0.00002 0.00003 -1.03717 D40 1.09453 0.00000 0.00000 0.00002 0.00002 1.09456 D41 -3.12574 0.00000 0.00000 0.00003 0.00003 -3.12570 D42 3.13164 0.00000 0.00000 0.00005 0.00005 3.13169 D43 -1.01982 0.00000 0.00000 0.00005 0.00005 -1.01977 D44 1.04310 0.00000 0.00000 0.00006 0.00006 1.04316 D45 1.02736 0.00000 0.00000 0.00003 0.00003 1.02739 D46 -3.12410 0.00000 0.00000 0.00003 0.00003 -3.12407 D47 -1.06119 0.00000 0.00000 0.00004 0.00004 -1.06115 D48 -0.03122 0.00000 0.00000 0.00001 0.00001 -0.03121 D49 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13942 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06663 0.00000 0.00000 -0.00001 -0.00001 -1.06664 D52 -2.13257 0.00000 0.00000 0.00002 0.00002 -2.13254 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00485 0.00000 0.00000 -0.00003 -0.00003 1.00482 D55 3.10197 0.00000 0.00000 -0.00003 -0.00003 3.10194 D56 -1.08960 0.00000 0.00000 -0.00002 -0.00002 -1.08961 D57 -1.13365 0.00000 0.00000 -0.00004 -0.00003 -1.13368 D58 0.96347 0.00000 0.00000 -0.00004 -0.00003 0.96344 D59 3.05509 0.00000 0.00000 -0.00002 -0.00002 3.05507 D60 3.08272 0.00000 0.00000 -0.00003 -0.00003 3.08270 D61 -1.10334 0.00000 0.00000 -0.00003 -0.00003 -1.10337 D62 0.98827 0.00000 0.00000 -0.00002 -0.00001 0.98826 D63 2.36780 0.00000 0.00000 0.00002 0.00002 2.36782 D64 -0.78837 0.00000 0.00000 -0.00004 -0.00004 -0.78840 D65 -1.76711 0.00000 0.00000 0.00002 0.00002 -1.76709 D66 1.35990 0.00000 0.00000 -0.00004 -0.00004 1.35987 D67 0.30782 0.00000 0.00000 0.00000 0.00001 0.30783 D68 -2.84835 0.00000 0.00000 -0.00005 -0.00005 -2.84840 D69 -0.01460 0.00000 0.00000 -0.00001 -0.00001 -0.01461 D70 3.13829 0.00000 0.00000 0.00003 0.00002 3.13831 D71 3.10361 0.00000 0.00000 -0.00001 -0.00001 3.10360 D72 -0.02669 0.00000 0.00000 0.00003 0.00003 -0.02667 D73 2.83212 0.00000 0.00000 0.00010 0.00010 2.83222 D74 -0.30779 0.00000 0.00000 0.00007 0.00007 -0.30772 D75 -0.32128 0.00000 0.00000 0.00005 0.00006 -0.32122 D76 2.82199 0.00000 0.00000 0.00003 0.00003 2.82203 D77 3.13136 0.00000 0.00000 -0.00005 -0.00005 3.13131 D78 -0.02954 0.00000 0.00000 -0.00004 -0.00004 -0.02957 D79 -0.01190 0.00000 0.00000 -0.00003 -0.00003 -0.01192 D80 3.11039 0.00000 0.00000 -0.00002 -0.00002 3.11037 D81 -3.13499 0.00000 0.00000 0.00005 0.00005 -3.13494 D82 0.00074 0.00000 0.00000 0.00004 0.00004 0.00079 D83 0.00825 0.00000 0.00000 0.00003 0.00003 0.00828 D84 -3.13920 0.00000 0.00000 0.00002 0.00002 -3.13918 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D87 -3.11526 0.00000 0.00000 -0.00001 0.00000 -3.11527 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01647 D89 3.13890 0.00000 0.00000 0.00002 0.00002 3.13892 D90 0.00109 0.00000 0.00000 0.00002 0.00001 0.00111 D91 0.00713 0.00000 0.00000 0.00002 0.00002 0.00715 D92 -3.13068 0.00000 0.00000 0.00002 0.00002 -3.13066 D93 3.14069 0.00000 0.00000 -0.00002 -0.00002 3.14068 D94 0.00184 0.00000 0.00000 -0.00002 -0.00002 0.00183 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13965 0.00000 0.00000 -0.00001 -0.00001 3.13964 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00003 0.00003 -3.10862 D102 0.02607 0.00000 0.00000 0.00001 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00003 0.00004 0.00137 D104 3.13606 0.00000 0.00000 0.00002 0.00002 3.13608 D105 -0.02359 0.00000 0.00000 0.00001 0.00001 -0.02358 D106 3.10729 0.00000 0.00000 -0.00006 -0.00006 3.10723 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 -0.00007 -0.00006 -0.00196 D109 3.13981 0.00000 0.00000 -0.00002 -0.00002 3.13978 D110 0.00009 0.00000 0.00000 0.00001 0.00001 0.00011 D111 0.00514 0.00000 0.00000 0.00000 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 0.00003 0.00003 -3.13455 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 -0.00003 -0.00003 -0.00109 D116 3.13958 0.00000 0.00000 -0.00004 -0.00004 3.13954 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14008 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13203 0.00000 0.00000 -0.00002 -0.00002 3.13201 D122 0.00096 0.00000 0.00000 0.00005 0.00005 0.00100 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00007 0.00007 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-3.362057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925941 6.672884 2 9 0 -2.016765 10.808357 2.836424 3 9 0 2.401732 9.484277 -0.008939 4 8 0 1.073564 8.395219 4.459965 5 7 0 1.118852 11.162674 5.088445 6 7 0 2.141125 10.899637 5.933472 7 7 0 2.716740 12.529558 4.474806 8 7 0 -0.509352 7.358269 6.484862 9 7 0 3.786553 4.284723 11.984606 10 6 0 3.070494 11.743804 5.526268 11 6 0 1.482823 12.129560 4.227328 12 6 0 -0.105860 10.394605 5.141413 13 6 0 -0.065422 9.168584 4.188058 14 6 0 -1.363890 8.315535 4.368343 15 6 0 -1.368255 7.099353 3.431021 16 6 0 -1.496638 7.856848 5.797022 17 6 0 -2.208036 7.236952 8.038234 18 6 0 -0.889366 7.009130 7.764275 19 6 0 2.996862 4.748005 11.272911 20 6 0 0.111173 6.432861 8.681747 21 6 0 -0.107181 6.404019 10.064312 22 6 0 0.833326 5.849560 10.917476 23 6 0 2.017866 5.320616 10.392525 24 6 0 2.251853 5.352660 9.013712 25 6 0 1.302106 5.905923 8.169106 26 6 0 0.056786 9.654374 2.746377 27 6 0 1.182256 9.332425 1.990139 28 6 0 1.304548 9.809490 0.695200 29 6 0 0.340731 10.608789 0.103063 30 6 0 -0.787733 10.936452 0.846295 31 6 0 -0.908189 10.458239 2.139677 32 1 0 4.035991 11.799143 6.008604 33 1 0 0.825906 12.505541 3.456199 34 1 0 0.919299 7.960276 5.317079 35 1 0 -2.220490 8.950602 4.131576 36 1 0 -2.756219 7.023423 8.943617 37 1 0 -1.010111 6.833027 10.484821 38 1 0 0.659135 5.832568 11.987158 39 1 0 3.171100 4.943826 8.610142 40 1 0 1.477481 5.927596 7.100041 41 1 0 1.958661 8.715598 2.422153 42 1 0 0.471742 10.964843 -0.911484 43 1 0 -1.573672 11.558433 0.434878 44 1 0 -0.944811 11.045812 4.893584 45 1 0 -0.215968 10.058834 6.172982 46 1 0 -0.485625 6.482551 3.612204 47 1 0 -2.261827 6.493499 3.598186 48 1 0 -1.360894 7.420997 2.387189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896670 0.000000 3 F 8.727254 5.419629 0.000000 4 O 4.652326 4.243731 4.787606 0.000000 5 N 5.466632 3.876756 5.517800 2.838282 0.000000 6 N 5.977973 5.185372 6.114197 3.095646 1.352146 7 N 7.655839 5.296499 5.429266 4.448933 2.190473 8 N 2.553424 5.242757 7.427231 2.771479 4.367439 9 N 9.349783 12.646166 13.145272 8.993147 10.098508 10 C 7.255466 5.830140 6.015914 4.041999 2.082860 11 C 6.608562 3.990903 5.078176 3.763897 1.344941 12 C 4.094894 3.022536 5.800245 2.419290 1.446601 13 C 4.035097 2.885049 4.878657 1.403323 2.487889 14 C 2.848275 2.997863 5.891219 2.440476 3.845615 15 C 3.718697 3.811931 5.633293 2.949657 5.044139 16 C 1.734160 4.212728 7.180180 2.946779 4.274501 17 C 1.718464 6.312714 9.542401 4.991442 5.931335 18 C 2.540031 6.323675 8.796620 4.085683 5.333379 19 C 8.192874 11.534238 12.250167 7.963510 9.106180 20 C 3.986608 7.605319 9.491354 4.753997 6.024812 21 C 4.705194 8.676812 10.828343 6.063641 6.993369 22 C 6.079412 9.900308 11.621429 6.945326 7.892294 23 C 6.761645 10.172915 11.210436 6.748345 7.941733 24 C 6.292597 9.281412 9.924764 5.601976 7.102652 25 C 4.975588 7.967827 8.994121 4.472868 6.095694 26 C 5.262945 2.374741 3.622081 2.357051 2.981314 27 C 6.428744 3.623300 2.346592 2.643900 3.599073 28 C 7.598603 4.075990 1.343646 4.028272 4.600673 29 C 7.840010 3.615090 2.350488 4.941612 5.076051 30 C 6.918820 2.342550 3.607342 4.793840 4.656402 31 C 5.594978 1.355352 4.064570 3.683359 3.646965 32 H 8.051852 6.905088 6.651333 4.770845 3.124338 33 H 6.774541 3.368283 4.859881 4.238352 2.133855 34 H 4.139541 4.783898 5.734689 0.973457 3.216744 35 H 2.846584 2.273802 6.228451 3.356648 4.118260 36 H 2.454842 7.222903 10.621135 6.054106 6.856525 37 H 4.433089 8.678398 11.348515 6.563615 7.238730 38 H 6.778849 10.754295 12.660093 7.962259 8.730041 39 H 7.115257 9.728437 9.772214 5.791005 7.435599 40 H 4.914266 7.362745 8.002613 3.636250 5.619713 41 H 6.572593 4.511682 2.587931 2.244708 3.715181 42 H 8.874313 4.501551 2.594518 5.984782 6.037966 43 H 7.356542 2.554675 4.505878 5.763255 5.390918 44 H 4.133948 2.331819 6.137790 3.359689 2.076134 45 H 3.536125 3.864877 6.737849 2.713842 2.043631 46 H 4.210923 4.653904 5.519045 2.609227 5.163060 47 H 3.469648 4.388432 6.610967 3.934976 5.954079 48 H 4.613229 3.479394 4.914866 3.342468 5.238900 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457617 6.417961 0.000000 9 N 9.114863 11.203521 7.625527 0.000000 10 C 1.319909 1.359457 5.741700 9.892459 0.000000 11 C 2.203860 1.320529 5.641847 11.270492 2.087284 12 C 2.435438 3.601313 3.344697 9.965481 3.472417 13 C 3.303311 4.372504 2.957976 9.973763 4.272766 14 C 4.627347 5.866929 2.475125 10.039022 5.723424 15 C 5.746318 6.874867 3.182875 10.375837 6.757476 16 C 4.744524 6.429232 1.302473 8.885852 6.003368 17 C 6.063043 8.059970 2.305040 7.760450 7.381366 18 C 5.260396 7.368835 1.379567 6.862784 6.565539 19 C 8.190512 10.336599 6.483243 1.159633 9.053758 20 C 5.623683 7.852200 2.463277 5.388115 6.849872 21 C 6.506097 8.760099 3.726231 4.831160 7.694463 22 C 7.214840 9.469827 4.871043 3.508422 8.295309 23 C 7.143096 9.352896 5.080226 2.595390 8.126858 24 C 6.345793 8.504448 4.247565 3.510271 7.326606 25 C 5.535268 7.715023 2.868339 4.833094 6.647755 26 C 4.006585 4.281297 4.423672 11.317648 4.601733 27 C 4.350340 4.330111 5.192433 11.495696 4.678077 28 C 5.415513 4.866053 6.543616 12.811482 5.495395 29 C 6.108984 5.333564 7.212204 13.893831 6.176652 30 C 5.870173 5.290124 6.683885 13.756145 6.118814 31 C 4.887333 4.783649 5.352524 12.532976 5.380669 32 H 2.098874 2.150922 6.372467 9.604234 1.080692 33 H 3.231966 2.147881 6.119650 12.209872 3.146999 34 H 3.242320 4.981822 1.940920 8.135523 4.357348 35 H 5.105806 6.107616 3.316847 10.932752 6.143424 36 H 6.933253 8.957739 3.347538 7.717250 8.240805 37 H 6.868944 9.080758 4.065257 5.634819 8.084202 38 H 8.032348 10.272237 5.828241 3.489494 9.082977 39 H 6.610378 8.651634 4.887953 3.492879 7.467269 40 H 5.150000 7.212040 2.524437 5.647106 6.232394 41 H 4.139164 4.397085 4.943585 10.696463 4.476800 42 H 7.045886 6.041561 8.287089 14.897016 6.986054 43 H 6.668453 5.972582 7.441536 14.664074 6.893830 44 H 3.259714 3.972887 4.039772 10.880290 4.124337 45 H 2.514001 4.193931 2.734300 9.117867 3.749426 46 H 5.639038 6.896776 3.003266 9.652930 6.632527 47 H 6.652338 7.873284 3.485956 10.573250 7.727668 48 H 6.077927 6.861679 4.185687 11.333261 6.941014 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341554 1.553592 0.000000 14 C 4.761349 2.550060 1.564038 0.000000 15 C 5.836586 3.921450 2.559726 1.535478 0.000000 16 C 5.440331 2.967204 2.521467 1.506366 2.487618 17 C 7.216859 4.772996 4.811014 3.917145 4.685145 18 C 6.660036 4.353703 4.258104 3.669362 4.360569 19 C 10.316003 8.894170 8.894619 8.911593 9.277841 20 C 7.360411 5.317564 5.263896 4.932111 5.495729 21 C 8.329485 6.337169 6.494222 6.138181 6.787809 22 C 9.198822 7.409616 7.557032 7.334844 7.902908 23 C 9.200959 7.604588 7.592256 7.529713 7.943064 24 C 8.332302 6.780466 6.574037 6.590271 6.879139 25 C 7.369120 5.594422 5.325770 5.230637 5.568173 26 C 3.217661 2.512089 1.526227 2.538027 3.004599 27 C 3.594345 3.566230 2.532665 3.629432 3.683458 28 C 4.229709 4.701109 3.806263 4.779586 4.687584 29 C 4.541660 5.062637 4.350441 5.133942 5.129531 30 C 4.243856 4.382532 3.848957 4.427864 4.662740 31 C 3.587274 3.107764 2.563070 3.125027 3.627857 32 H 3.130621 4.458663 5.201520 6.632096 7.611691 33 H 1.080528 2.857303 3.530632 4.814910 5.834539 34 H 4.346038 2.647219 1.924674 2.497851 3.087282 35 H 4.881544 2.752559 2.166801 1.092307 2.155042 36 H 8.141591 5.731146 5.870047 4.953914 5.685149 37 H 8.568793 6.484946 6.782071 6.303515 7.067906 38 H 10.027240 8.262060 8.513516 8.264630 8.883836 39 H 8.584527 7.244415 6.919428 7.065933 7.216324 40 H 6.834974 5.128096 4.622142 4.608451 4.788835 41 H 3.891043 3.804693 2.724065 3.871311 3.833854 42 H 5.365280 6.107074 5.433270 6.185867 6.097946 43 H 4.904184 5.065613 4.698144 5.102210 5.376102 44 H 2.740769 1.090563 2.189766 2.811746 4.230004 45 H 3.310494 1.090413 2.180626 2.759263 4.195789 46 H 6.011811 4.217449 2.779020 2.168624 1.091929 47 H 6.795837 4.716818 3.511157 2.172383 1.092462 48 H 5.800293 4.243019 2.824082 2.173747 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431746 0.000000 18 C 2.226541 1.365960 0.000000 19 C 7.735749 6.614299 5.703156 0.000000 20 C 3.596447 2.537597 1.474761 4.228484 0.000000 21 C 4.717103 3.035187 2.503626 3.719970 1.399999 22 C 5.973022 4.411890 3.775573 2.453700 2.420792 23 C 6.316871 5.203198 4.267409 1.435757 2.792727 24 C 5.537981 4.938898 3.764604 2.454512 2.420650 25 C 4.155221 3.756309 2.486666 3.721099 1.399566 26 C 3.866608 6.243164 5.750810 10.267341 6.753496 27 C 4.883253 7.243241 6.559723 10.510926 7.371045 28 C 6.139059 8.536765 7.913728 11.847807 8.752754 29 C 6.585612 8.990687 8.553646 12.890669 9.543841 30 C 5.873347 8.211428 7.955666 12.701746 9.082107 31 C 4.526553 6.845383 6.597939 11.457406 7.748641 32 H 6.796797 7.995052 7.091245 8.860658 7.165673 33 H 5.699474 7.613007 7.191120 11.224678 8.043297 34 H 2.465318 4.208100 3.188215 7.078622 3.782466 35 H 2.119899 4.265997 4.328707 9.791898 5.699099 36 H 3.490301 1.079730 2.208210 6.610680 2.939265 37 H 4.822901 2.753900 2.728913 4.585220 2.160669 38 H 6.860237 5.078087 4.649183 2.674208 3.403874 39 H 6.179573 5.875424 4.633396 2.675640 3.403749 40 H 3.776938 4.022146 2.685683 4.594867 2.150322 41 H 4.905740 7.147596 6.289798 9.754772 6.914232 42 H 7.651026 10.058620 9.631670 13.909881 10.615976 43 H 6.516154 8.768617 8.653582 13.591714 9.855001 44 H 3.360090 5.098233 4.953659 9.792598 6.061732 45 H 2.574918 3.925623 3.505192 8.033459 4.421380 46 H 2.772052 4.808905 4.204757 8.592020 5.104792 47 H 2.697983 4.502182 4.416539 9.465832 5.610472 48 H 3.440255 5.717152 5.413411 10.251389 6.539484 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788218 2.425582 1.398894 0.000000 25 C 2.413710 2.788632 2.408005 1.386174 0.000000 26 C 8.008986 9.046904 9.005047 7.912177 6.708777 27 C 8.685072 9.589028 9.348420 8.143288 7.066464 28 C 10.068291 10.972604 10.709665 9.484638 8.431911 29 C 10.821608 11.825585 11.689764 10.520406 9.386280 30 C 10.294558 11.398815 11.425388 10.350097 9.126730 31 C 8.937457 10.065910 10.152165 9.127165 7.871657 32 H 7.919722 8.351744 8.078546 7.332869 6.846308 33 H 9.042476 9.998639 10.057660 9.169677 8.123620 34 H 5.100178 5.985563 5.825359 4.715979 3.535670 35 H 6.793270 8.061681 8.386891 7.535403 6.162825 36 H 2.942282 4.261328 5.271695 5.279881 4.280033 37 H 1.084508 2.133696 3.385934 3.872475 3.401236 38 H 2.147356 1.083905 2.156640 3.407117 3.872508 39 H 3.872197 3.407247 2.156111 1.083988 2.147855 40 H 3.394855 3.872188 3.391296 2.142974 1.083571 41 H 8.247041 9.036098 8.663500 7.405670 6.430614 42 H 11.899763 12.892678 12.729038 11.540143 10.427813 43 H 11.020190 12.176606 12.286751 11.258004 10.001963 44 H 6.998878 8.151692 8.473115 7.720498 6.495855 45 H 5.339659 6.428782 6.726460 6.025609 4.851364 46 H 6.463675 7.450323 7.320541 6.160091 4.928878 47 H 6.816252 7.972869 8.115076 7.141620 5.825820 48 H 7.845014 8.947056 8.939408 7.825647 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405889 1.385429 0.000000 29 C 2.824650 2.428647 1.385081 0.000000 30 C 2.442795 2.786061 2.381284 1.390391 0.000000 31 C 1.394797 2.379028 2.720955 2.393797 1.384209 32 H 5.574606 5.511494 6.296965 7.067341 7.117723 33 H 3.037194 3.513542 3.888561 3.882858 3.446371 34 H 3.197249 3.608389 4.992973 5.876677 5.635556 35 H 2.756820 4.038592 4.997226 5.053549 4.097495 36 H 7.296621 8.318289 9.606685 10.030023 9.206159 37 H 8.305527 9.122121 10.490647 11.129334 10.478012 38 H 10.018037 10.604860 11.989195 12.811924 12.339445 39 H 8.140758 8.187780 9.476550 10.605338 10.576447 40 H 5.904374 6.147448 7.491395 8.494909 8.326414 41 H 2.145589 1.081628 2.146353 3.402948 3.867583 42 H 3.907616 3.404267 2.147053 1.083163 2.162607 43 H 3.409819 3.868990 3.377976 2.162606 1.083432 44 H 2.747688 3.986238 4.920827 4.979227 4.051812 45 H 3.461156 4.469773 5.690364 6.120154 5.428694 46 H 3.332316 3.678954 4.773066 5.479305 5.251548 47 H 4.011568 4.744157 5.669406 5.993731 5.430072 48 H 2.669608 3.206060 3.958827 4.274902 3.880888 31 32 33 34 35 31 C 0.000000 32 H 6.419621 0.000000 33 H 2.988605 4.161540 0.000000 34 H 4.435697 4.992883 4.912334 0.000000 35 H 2.821837 7.126078 4.730143 3.499206 0.000000 36 H 7.842625 8.806584 8.543828 5.247752 5.211215 37 H 9.099120 8.376275 9.216827 5.630175 6.805356 38 H 10.992098 9.096499 10.832066 7.006053 8.928861 39 H 9.429542 7.383184 9.446830 5.001384 8.073479 40 H 7.129050 6.497098 7.547947 2.760853 5.623642 41 H 3.366812 5.165867 4.088527 3.167236 4.521356 42 H 3.386804 7.828636 4.644980 6.929843 6.061166 43 H 2.135331 7.911554 3.972829 6.557250 4.569982 44 H 2.816129 5.159377 2.707826 3.629708 2.568641 45 H 4.111720 4.597266 3.801682 2.534826 3.068163 46 H 4.260633 7.379289 6.166106 2.657834 3.061174 47 H 4.436073 8.580355 6.760096 3.901998 2.514671 48 H 3.080754 7.836401 5.637150 3.751580 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336762 0.000000 38 H 4.727148 2.458520 0.000000 39 H 6.290393 4.956414 4.301636 0.000000 40 H 4.745928 4.297053 4.956071 2.473166 0.000000 41 H 8.223323 8.795698 10.074222 7.347617 5.466912 42 H 11.094032 12.212435 13.883455 11.584495 9.516822 43 H 9.714081 11.119731 13.085341 11.536933 9.243390 44 H 5.988621 7.000983 8.948148 8.245469 6.077178 45 H 4.831461 5.443203 7.240979 6.601158 4.560081 46 H 5.819975 6.901506 8.477784 6.381120 4.040640 47 H 5.394337 7.007697 8.907508 7.552343 5.154189 48 H 6.715038 8.126524 9.937959 8.087056 5.700666 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950592 2.519675 0.000000 44 H 4.468559 5.975951 4.531921 0.000000 45 H 4.538944 7.175197 6.084241 1.772624 0.000000 46 H 3.518132 6.439817 6.086364 4.761947 4.406824 47 H 4.912565 6.913931 6.011126 4.912854 4.850435 48 H 3.563237 5.176741 4.579866 4.426559 4.754079 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774102 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322669 0.0729772 0.0655153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5479339255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5054809787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000141 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000472 0.000003460 -0.000001007 2 9 -0.000003007 0.000002061 0.000001310 3 9 -0.000006040 0.000000735 0.000002909 4 8 -0.000003444 -0.000001224 -0.000003458 5 7 -0.000002505 0.000007303 0.000001354 6 7 0.000000830 -0.000003090 -0.000000837 7 7 -0.000007262 -0.000003765 0.000001368 8 7 0.000004032 0.000000821 0.000005179 9 7 0.000002082 -0.000002193 -0.000000640 10 6 0.000007013 -0.000000090 0.000000620 11 6 0.000008307 0.000002337 -0.000006695 12 6 0.000000015 0.000004075 0.000000523 13 6 0.000001776 -0.000009245 -0.000000923 14 6 -0.000005419 0.000002148 0.000002267 15 6 0.000001806 -0.000001018 -0.000000473 16 6 -0.000002639 -0.000001038 -0.000005744 17 6 0.000003457 0.000000642 -0.000000024 18 6 -0.000002268 -0.000001547 -0.000000883 19 6 -0.000002891 -0.000003675 -0.000004240 20 6 0.000001129 -0.000001313 -0.000000945 21 6 0.000000123 -0.000001375 0.000001621 22 6 -0.000000377 -0.000000156 -0.000000842 23 6 0.000000780 -0.000000668 -0.000001077 24 6 0.000001786 -0.000002018 0.000000027 25 6 -0.000002689 -0.000000691 0.000001475 26 6 -0.000001819 -0.000000123 0.000002149 27 6 -0.000003045 0.000000965 0.000003551 28 6 0.000008661 0.000000970 -0.000006962 29 6 -0.000002671 -0.000000122 0.000003525 30 6 -0.000002194 0.000002073 0.000000749 31 6 0.000005946 0.000005618 0.000001132 32 1 0.000001172 -0.000001815 0.000000834 33 1 0.000000413 -0.000001470 0.000003057 34 1 0.000001564 0.000001209 -0.000001096 35 1 0.000000882 0.000001979 0.000001849 36 1 0.000000403 0.000001412 -0.000001656 37 1 0.000000717 -0.000000691 -0.000001016 38 1 0.000000658 -0.000001761 -0.000000603 39 1 -0.000001165 -0.000001889 -0.000000812 40 1 -0.000001141 -0.000001246 -0.000001287 41 1 0.000001398 -0.000001666 0.000000651 42 1 -0.000000169 0.000000648 0.000000020 43 1 0.000000320 0.000000523 0.000000762 44 1 0.000001854 0.000003149 0.000000432 45 1 -0.000000517 -0.000003520 0.000002630 46 1 -0.000002324 0.000000595 -0.000000107 47 1 -0.000001356 0.000002351 0.000000544 48 1 -0.000001707 0.000002336 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009245 RMS 0.000002774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006620 RMS 0.000001579 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 2.25D-09 DEPred=-3.36D-11 R=-6.69D+01 Trust test=-6.69D+01 RLast= 4.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00123 0.00212 0.00295 Eigenvalues --- 0.00451 0.00610 0.00631 0.00920 0.01133 Eigenvalues --- 0.01365 0.01566 0.01636 0.01745 0.01857 Eigenvalues --- 0.01925 0.01981 0.02060 0.02108 0.02147 Eigenvalues --- 0.02149 0.02174 0.02197 0.02207 0.02226 Eigenvalues --- 0.02238 0.02267 0.02304 0.02342 0.02453 Eigenvalues --- 0.02537 0.02716 0.03087 0.03567 0.04103 Eigenvalues --- 0.04650 0.04908 0.05071 0.05168 0.05352 Eigenvalues --- 0.05447 0.05627 0.06080 0.06382 0.06914 Eigenvalues --- 0.07384 0.08232 0.08315 0.08731 0.10320 Eigenvalues --- 0.11300 0.12645 0.13608 0.14607 0.15096 Eigenvalues --- 0.15306 0.15704 0.15815 0.15914 0.15970 Eigenvalues --- 0.15985 0.16009 0.16051 0.16174 0.16652 Eigenvalues --- 0.17180 0.18266 0.18741 0.19175 0.20284 Eigenvalues --- 0.21279 0.21956 0.22107 0.22670 0.22996 Eigenvalues --- 0.23257 0.23369 0.23611 0.24194 0.24510 Eigenvalues --- 0.24836 0.25072 0.25135 0.25403 0.26089 Eigenvalues --- 0.26841 0.27670 0.28545 0.29702 0.30643 Eigenvalues --- 0.31350 0.32739 0.32906 0.33087 0.34428 Eigenvalues --- 0.34485 0.34568 0.34600 0.34789 0.35054 Eigenvalues --- 0.35186 0.35350 0.35520 0.35536 0.35560 Eigenvalues --- 0.35568 0.35674 0.35851 0.36057 0.36461 Eigenvalues --- 0.36930 0.39347 0.39810 0.40452 0.41231 Eigenvalues --- 0.42743 0.42977 0.43332 0.44022 0.45817 Eigenvalues --- 0.45923 0.46835 0.47210 0.47498 0.47754 Eigenvalues --- 0.48079 0.48163 0.48555 0.50631 0.51368 Eigenvalues --- 0.52456 0.53331 0.55257 0.56246 0.60775 Eigenvalues --- 0.63019 0.66947 1.25880 Eigenvalue 1 is 2.96D-10 Eigenvector: D18 D19 D17 D30 D5 1 0.26341 0.21775 0.20860 0.20048 -0.18725 D36 D12 D67 D65 D13 1 0.18251 -0.18029 0.16743 0.16428 -0.15999 Eigenvalue 2 is 5.01D-06 Eigenvector: D76 D74 D75 D73 D63 1 0.40704 0.38323 0.38136 0.35756 -0.20684 D19 D64 D65 D67 D18 1 -0.18285 -0.17147 -0.16194 -0.16073 -0.15473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-1.33541556D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00706 0.47146 0.33063 0.07014 0.12071 Iteration 1 RMS(Cart)= 0.00008482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56124 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53912 -0.00001 -0.00002 0.00000 -0.00002 2.53911 R5 2.65190 0.00000 -0.00001 0.00000 -0.00001 2.65188 R6 1.83957 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00001 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49544 -0.00001 -0.00001 0.00000 -0.00001 2.49542 R13 2.46132 0.00001 0.00001 0.00000 0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93586 0.00001 0.00003 0.00000 0.00002 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06058 0.00000 0.00001 0.00000 0.00001 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84662 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 -0.00001 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00000 0.00001 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 0.00000 0.00000 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61808 0.00000 0.00001 0.00000 0.00001 2.61809 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86315 0.00000 0.00002 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78546 0.00000 0.00001 0.00000 0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00982 0.00000 -0.00001 0.00000 -0.00001 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14427 0.00000 -0.00002 0.00000 -0.00002 2.14425 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20987 A15 1.95465 0.00000 0.00001 0.00000 0.00001 1.95466 A16 1.90278 0.00000 -0.00002 0.00000 -0.00003 1.90275 A17 1.85837 0.00000 0.00002 0.00000 0.00002 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91466 0.00000 0.00003 0.00000 0.00003 1.91468 A22 1.92934 0.00000 0.00001 0.00000 0.00001 1.92935 A23 1.86863 0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91566 0.00000 -0.00001 0.00000 -0.00002 1.91565 A25 1.90769 0.00000 -0.00002 0.00000 -0.00002 1.90767 A26 1.92726 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00001 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00001 1.91509 A31 1.90281 0.00000 0.00001 0.00000 0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92642 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89595 0.00000 0.00001 0.00000 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14464 0.00000 -0.00002 0.00000 -0.00002 2.14461 A41 2.15391 0.00000 0.00002 0.00000 0.00002 2.15394 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11060 0.00000 -0.00001 0.00000 -0.00001 2.11059 A44 2.24634 0.00000 0.00001 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00001 0.00000 0.00001 2.11368 A49 2.09042 0.00000 -0.00001 0.00000 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09974 0.00000 -0.00001 0.00000 -0.00001 2.09973 A53 2.07679 0.00000 0.00001 0.00000 0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09195 0.00000 0.00001 0.00000 0.00001 2.09196 A58 2.09378 0.00000 -0.00002 0.00000 -0.00002 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08875 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 -0.00001 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09868 -0.00001 -0.00002 0.00000 -0.00002 2.09867 A67 2.13996 0.00001 0.00001 0.00000 0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13753 0.00000 -0.00001 0.00000 -0.00001 2.13751 A75 2.06262 0.00000 0.00001 0.00000 0.00001 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08291 0.00000 0.00001 0.00000 0.00001 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14080 0.00000 0.00002 0.00000 0.00002 3.14081 A85 3.14278 0.00000 -0.00004 0.00000 -0.00005 3.14273 D1 -0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00008 D2 3.12819 0.00000 0.00003 0.00000 0.00003 3.12822 D3 0.00821 0.00000 0.00000 0.00000 0.00001 0.00821 D4 -3.11211 0.00000 0.00001 0.00000 0.00000 -3.11211 D5 1.24446 0.00000 -0.00006 0.00000 -0.00006 1.24440 D6 -0.87046 0.00000 -0.00006 0.00000 -0.00006 -0.87052 D7 -2.97047 0.00000 -0.00008 0.00000 -0.00008 -2.97054 D8 0.00564 0.00000 0.00003 0.00000 0.00003 0.00567 D9 3.08525 0.00000 -0.00005 0.00001 -0.00004 3.08521 D10 -0.00697 0.00000 -0.00004 -0.00001 -0.00004 -0.00701 D11 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D12 -3.07978 0.00000 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0.00000 0.00000 0.00000 -0.00001 -3.13942 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06664 0.00000 0.00001 0.00000 0.00001 -1.06663 D52 -2.13254 0.00000 -0.00002 0.00001 -0.00002 -2.13256 D53 1.04244 0.00000 -0.00001 0.00000 -0.00002 1.04242 D54 1.00482 0.00000 0.00003 0.00000 0.00003 1.00485 D55 3.10194 0.00000 0.00003 0.00000 0.00003 3.10197 D56 -1.08961 0.00000 0.00002 -0.00001 0.00001 -1.08960 D57 -1.13368 0.00000 0.00004 -0.00001 0.00003 -1.13365 D58 0.96344 0.00000 0.00004 -0.00001 0.00003 0.96347 D59 3.05507 0.00000 0.00002 -0.00001 0.00001 3.05508 D60 3.08270 0.00000 0.00003 -0.00001 0.00002 3.08272 D61 -1.10337 0.00000 0.00003 -0.00001 0.00002 -1.10335 D62 0.98826 0.00000 0.00002 -0.00001 0.00001 0.98827 D63 2.36782 0.00000 -0.00002 0.00000 -0.00002 2.36780 D64 -0.78840 0.00000 0.00004 0.00000 0.00004 -0.78837 D65 -1.76709 0.00000 -0.00002 0.00000 -0.00002 -1.76711 D66 1.35987 0.00000 0.00004 0.00000 0.00004 1.35991 D67 0.30783 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00000 3.13902 D87 -3.11527 0.00000 0.00001 0.00000 0.00000 -3.11526 D88 0.01647 0.00000 0.00001 0.00000 0.00001 0.01648 D89 3.13892 0.00000 -0.00002 0.00000 -0.00002 3.13890 D90 0.00111 0.00000 -0.00002 0.00000 -0.00002 0.00109 D91 0.00715 0.00000 -0.00002 0.00000 -0.00002 0.00713 D92 -3.13066 0.00000 -0.00002 0.00000 -0.00002 -3.13068 D93 3.14068 0.00000 0.00002 0.00000 0.00002 3.14069 D94 0.00183 0.00000 0.00002 0.00000 0.00002 0.00184 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13964 0.00000 0.00001 0.00000 0.00001 3.13965 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10862 0.00000 -0.00002 -0.00001 -0.00003 -3.10866 D102 0.02608 0.00000 -0.00001 0.00000 -0.00001 0.02607 D103 0.00137 0.00000 -0.00003 0.00000 -0.00004 0.00134 D104 3.13608 0.00000 -0.00002 0.00000 -0.00001 3.13607 D105 -0.02358 0.00000 -0.00001 0.00000 -0.00001 -0.02359 D106 3.10723 0.00000 0.00005 0.00000 0.00006 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 -0.00001 -3.13278 D108 -0.00196 0.00000 0.00007 0.00000 0.00006 -0.00189 D109 3.13978 0.00000 0.00002 0.00001 0.00003 3.13981 D110 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D111 0.00513 0.00000 0.00000 0.00000 0.00001 0.00514 D112 -3.13455 0.00000 -0.00003 0.00000 -0.00003 -3.13458 D113 -3.14076 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 -0.00001 0.00000 -0.00013 D115 -0.00109 0.00000 0.00003 0.00000 0.00003 -0.00106 D116 3.13954 0.00000 0.00004 0.00000 0.00004 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14120 0.00000 0.00002 0.00000 0.00002 3.14122 D119 -3.14008 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00058 0.00000 0.00001 0.00000 0.00001 0.00059 D121 3.13201 0.00000 0.00002 0.00000 0.00002 3.13203 D122 0.00100 0.00000 -0.00005 0.00000 -0.00004 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13968 0.00000 -0.00007 0.00000 -0.00006 -3.13974 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.406124D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925962 6.672884 2 9 0 -2.016719 10.808399 2.836425 3 9 0 2.401821 9.484226 -0.008836 4 8 0 1.073546 8.395174 4.459978 5 7 0 1.118812 11.162721 5.088447 6 7 0 2.141142 10.899701 5.933410 7 7 0 2.716638 12.529622 4.474704 8 7 0 -0.509365 7.358214 6.484860 9 7 0 3.786694 4.284872 11.984555 10 6 0 3.070473 11.743887 5.526155 11 6 0 1.482728 12.129592 4.227282 12 6 0 -0.105864 10.394592 5.141459 13 6 0 -0.065420 9.168564 4.188090 14 6 0 -1.363909 8.315549 4.368359 15 6 0 -1.368333 7.099406 3.430985 16 6 0 -1.496643 7.856815 5.797018 17 6 0 -2.208052 7.236931 8.038226 18 6 0 -0.889394 7.009062 7.764265 19 6 0 2.996932 4.748070 11.272885 20 6 0 0.111140 6.432780 8.681740 21 6 0 -0.107178 6.403999 10.064314 22 6 0 0.833357 5.849584 10.917477 23 6 0 2.017884 5.320619 10.392515 24 6 0 2.251823 5.352579 9.013694 25 6 0 1.302046 5.905798 8.169091 26 6 0 0.056821 9.654382 2.746427 27 6 0 1.182311 9.332425 1.990222 28 6 0 1.304642 9.809473 0.695277 29 6 0 0.340828 10.608757 0.103113 30 6 0 -0.787645 10.936449 0.846318 31 6 0 -0.908119 10.458276 2.139712 32 1 0 4.035987 11.799260 6.008452 33 1 0 0.825746 12.505546 3.456198 34 1 0 0.919309 7.960261 5.317110 35 1 0 -2.220486 8.950664 4.131637 36 1 0 -2.756247 7.023417 8.943603 37 1 0 -1.010098 6.833029 10.484821 38 1 0 0.659201 5.832640 11.987166 39 1 0 3.171054 4.943717 8.610118 40 1 0 1.477382 5.927411 7.100018 41 1 0 1.958700 8.715584 2.422256 42 1 0 0.471849 10.964770 -0.911448 43 1 0 -1.573581 11.558407 0.434861 44 1 0 -0.944837 11.045779 4.893652 45 1 0 -0.215934 10.058793 6.173027 46 1 0 -0.485737 6.482547 3.612136 47 1 0 -2.261939 6.493597 3.598131 48 1 0 -1.360968 7.421103 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727216 5.419635 0.000000 4 O 4.652294 4.243739 4.787552 0.000000 5 N 5.466614 3.876687 5.517767 2.838369 0.000000 6 N 5.978014 5.185313 6.114067 3.095710 1.352147 7 N 7.655815 5.296342 5.429151 4.449003 2.190467 8 N 2.553426 5.242802 7.427182 2.771469 4.367517 9 N 9.349805 12.646118 13.145060 8.993054 10.098451 10 C 7.255496 5.830035 6.015754 4.042070 2.082864 11 C 6.608519 3.990760 5.078129 3.763968 1.344946 12 C 4.094851 3.022546 5.800240 2.419317 1.446604 13 C 4.035063 2.885070 4.878638 1.403317 2.487912 14 C 2.848248 2.997880 5.891211 2.440476 3.845623 15 C 3.718686 3.811894 5.633276 2.949680 5.044165 16 C 1.734157 4.212771 7.180142 2.946757 4.274541 17 C 1.718466 6.312744 9.542352 4.991420 5.931362 18 C 2.540033 6.323720 8.796569 4.085676 5.333458 19 C 8.192890 11.534216 12.250003 7.963447 9.106172 20 C 3.986614 7.605362 9.491294 4.753997 6.024907 21 C 4.705209 8.676835 10.828261 6.063619 6.993407 22 C 6.079429 9.900313 11.621318 6.945287 7.892307 23 C 6.761658 10.172918 11.210315 6.748308 7.941765 24 C 6.292604 9.281437 9.924669 5.601968 7.102748 25 C 4.975588 7.967875 8.994062 4.472888 6.095833 26 C 5.262922 2.374747 3.622079 2.357030 2.981269 27 C 6.428712 3.623307 2.346589 2.643854 3.599030 28 C 7.598584 4.076004 1.343637 4.028228 4.600626 29 C 7.839989 3.615091 2.350488 4.941569 5.075992 30 C 6.918817 2.342551 3.607344 4.793814 4.656333 31 C 5.594982 1.355356 4.064571 3.683344 3.646879 32 H 8.051904 6.904985 6.651138 4.770915 3.124340 33 H 6.774439 3.368091 4.859923 4.238412 2.133847 34 H 4.139537 4.783927 5.734633 0.973455 3.216806 35 H 2.846545 2.273824 6.228477 3.356639 4.118202 36 H 2.454836 7.222923 10.621083 6.054083 6.856541 37 H 4.433097 8.678411 11.348431 6.563581 7.238739 38 H 6.778873 10.754292 12.659972 7.962212 8.730025 39 H 7.115262 9.728465 9.772120 5.791007 7.435717 40 H 4.914254 7.362813 8.002583 3.636310 5.619917 41 H 6.572549 4.511692 2.587930 2.244653 3.715167 42 H 8.874291 4.501552 2.594515 5.984737 6.037920 43 H 7.356550 2.554681 4.505875 5.763236 5.390863 44 H 4.133863 2.331837 6.137831 3.359711 2.076119 45 H 3.536105 3.864926 6.737819 2.713839 2.043654 46 H 4.210912 4.653883 5.519014 2.609280 5.163148 47 H 3.469642 4.388376 6.610955 3.935001 5.954094 48 H 4.613210 3.479312 4.914865 3.342484 5.238884 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457737 6.418044 0.000000 9 N 9.114832 11.203517 7.625497 0.000000 10 C 1.319910 1.359458 5.741819 9.892463 0.000000 11 C 2.203864 1.320521 5.641910 11.270456 2.087289 12 C 2.435438 3.601310 3.344717 9.965372 3.472421 13 C 3.303315 4.372494 2.957974 9.973670 4.272766 14 C 4.627376 5.866906 2.475139 10.039000 5.723438 15 C 5.746372 6.874852 3.182917 10.375908 6.757510 16 C 4.744602 6.429260 1.302478 8.885834 6.003437 17 C 6.063137 8.060015 2.305037 7.760486 7.381463 18 C 5.260537 7.368938 1.379567 6.862788 6.565687 19 C 8.190539 10.336653 6.483220 1.159634 9.053827 20 C 5.623843 7.852341 2.463277 5.388116 6.850053 21 C 6.506201 8.760191 3.726227 4.831177 7.694593 22 C 7.214909 9.469899 4.871033 3.508444 8.295412 23 C 7.143177 9.352993 5.080211 2.595391 8.126979 24 C 6.345940 8.504612 4.247556 3.510248 7.326796 25 C 5.535469 7.715219 2.868337 4.833078 6.647987 26 C 4.006503 4.281188 4.423668 11.317535 4.601631 27 C 4.350223 4.329998 5.192403 11.495534 4.677940 28 C 5.415383 4.865904 6.543590 12.811308 5.495225 29 C 6.108858 5.333387 7.212181 13.893674 6.176477 30 C 5.870064 5.289933 6.683889 13.756031 6.118652 31 C 4.887228 4.783464 5.352542 12.532882 5.380519 32 H 2.098874 2.150928 6.372604 9.604269 1.080691 33 H 3.231963 2.147884 6.119669 12.209814 3.147005 34 H 3.242378 4.981878 1.940930 8.135429 4.357412 35 H 5.105774 6.107522 3.316850 10.932710 6.143372 36 H 6.933344 8.957780 3.347534 7.717324 8.240901 37 H 6.869023 9.080817 4.065247 5.634849 8.084303 38 H 8.032386 10.272279 5.828232 3.489528 9.083047 39 H 6.610539 8.651826 4.887944 3.492838 7.467480 40 H 5.150265 7.212297 2.524436 5.647084 6.232687 41 H 4.139064 4.397033 4.943536 10.696276 4.476700 42 H 7.045768 6.041397 8.287062 14.896849 6.985885 43 H 6.668366 5.972401 7.441550 14.663979 6.893686 44 H 3.259709 3.972872 4.039767 10.880173 4.124334 45 H 2.514031 4.193957 2.734313 9.117732 3.749461 46 H 5.639154 6.896836 3.003313 9.653022 6.632631 47 H 6.652398 7.873259 3.486013 10.573389 7.727706 48 H 6.077930 6.861605 4.185719 11.333321 6.940990 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341554 1.553605 0.000000 14 C 4.761320 2.550055 1.564035 0.000000 15 C 5.836558 3.921453 2.559728 1.535478 0.000000 16 C 5.440345 2.967210 2.521455 1.506361 2.487618 17 C 7.216875 4.772974 4.810991 3.917132 4.685159 18 C 6.660108 4.353716 4.258099 3.669367 4.360603 19 C 10.316017 8.894095 8.894553 8.911584 9.277915 20 C 7.360511 5.317578 5.263894 4.932124 5.495786 21 C 8.329536 6.337139 6.494195 6.138184 6.787868 22 C 9.198853 7.409563 7.556989 7.334843 7.902978 23 C 9.201011 7.604544 7.592215 7.529714 7.943139 24 C 8.332416 6.780470 6.574025 6.590284 6.879213 25 C 7.369269 5.594465 5.325784 5.230658 5.568238 26 C 3.217577 2.512081 1.526222 2.538033 3.004594 27 C 3.594278 3.566214 2.532648 3.629436 3.683471 28 C 4.229626 4.701109 3.806256 4.779593 4.687575 29 C 4.541547 5.062641 4.350429 5.133932 5.129474 30 C 4.243713 4.382541 3.848957 4.427863 4.662682 31 C 3.587115 3.107757 2.563075 3.125042 3.627835 32 H 3.130626 4.458665 5.201520 6.632121 7.611743 33 H 1.080526 2.857294 3.530622 4.814842 5.834464 34 H 4.346089 2.647225 1.924675 2.497888 3.087368 35 H 4.881446 2.752506 2.166790 1.092306 2.155049 36 H 8.141598 5.731112 5.870018 4.953894 5.685159 37 H 8.568813 6.484897 6.782032 6.303503 7.067948 38 H 10.027243 8.261988 8.513463 8.264626 8.883908 39 H 8.584667 7.244434 6.919424 7.065951 7.216401 40 H 6.835181 5.128189 4.622189 4.608481 4.788890 41 H 3.891031 3.804675 2.724045 3.871314 3.833890 42 H 5.365187 6.107088 5.433259 6.185849 6.097870 43 H 4.904053 5.065641 4.698152 5.102205 5.376018 44 H 2.740761 1.090564 2.189778 2.811710 4.229965 45 H 3.310527 1.090417 2.180627 2.759270 4.195806 46 H 6.011853 4.217490 2.779043 2.168629 1.091927 47 H 6.795793 4.716808 3.511154 2.172376 1.092462 48 H 5.800214 4.242997 2.824071 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735737 6.614325 5.703159 0.000000 20 C 3.596452 2.537601 1.474764 4.228484 0.000000 21 C 4.717108 3.035206 2.503635 3.719979 1.400001 22 C 5.973021 4.411914 3.775581 2.453712 2.420793 23 C 6.316865 5.203216 4.267412 1.435757 2.792727 24 C 5.537978 4.938907 3.764605 2.454498 2.420651 25 C 4.155221 3.756305 2.486661 3.721089 1.399563 26 C 3.866601 6.243145 5.750803 10.267260 6.753489 27 C 4.883228 7.243205 6.559691 10.510804 7.371008 28 C 6.139042 8.536739 7.913702 11.847677 8.752720 29 C 6.585593 8.990663 8.553625 12.890553 9.543814 30 C 5.873351 8.211427 7.955671 12.701668 9.082108 31 C 4.526571 6.845390 6.597956 11.457344 7.748654 32 H 6.796880 7.995177 7.091421 8.860766 7.165892 33 H 5.699441 7.612964 7.191139 11.224664 8.043347 34 H 2.465327 4.208095 3.188220 7.078555 3.782469 35 H 2.119893 4.265967 4.328696 9.791867 5.699093 36 H 3.490294 1.079728 2.208208 6.610735 2.939273 37 H 4.822899 2.753916 2.728916 4.585236 2.160665 38 H 6.860239 5.078120 4.649195 2.674224 3.403877 39 H 6.179569 5.875430 4.633396 2.675616 3.403750 40 H 3.776934 4.022126 2.685669 4.594856 2.150316 41 H 4.905700 7.147542 6.289746 9.754626 6.914174 42 H 7.651003 10.058594 9.631645 13.909758 10.615945 43 H 6.516167 8.768630 8.653601 13.591653 9.855016 44 H 3.360068 5.098175 4.953643 9.792512 6.061721 45 H 2.574938 3.925609 3.505202 8.033357 4.421378 46 H 2.772048 4.808922 4.204798 8.592116 5.104862 47 H 2.697989 4.502210 4.416589 9.465962 5.610551 48 H 3.440249 5.717159 5.413437 10.251454 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008955 9.046853 9.004995 7.912153 6.708782 27 C 8.685012 9.588944 9.348332 8.143230 7.066437 28 C 10.068235 10.972521 10.709573 9.484573 8.431879 29 C 10.821563 11.825515 11.689685 10.520350 9.386254 30 C 10.294542 11.398776 11.425341 10.350073 9.126734 31 C 8.937449 10.065880 10.152132 9.127157 7.871677 32 H 7.919891 8.351887 8.078709 7.333104 6.846582 33 H 9.042479 9.998629 10.057677 9.169754 8.123724 34 H 5.100154 5.985521 5.825317 4.715965 3.535690 35 H 6.793249 8.061655 8.386871 7.535399 6.162830 36 H 2.942318 4.261375 5.271735 5.279903 4.280033 37 H 1.084508 2.133702 3.385938 3.872476 3.401231 38 H 2.147359 1.083906 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246959 9.035991 8.663390 7.405591 6.430568 42 H 11.899716 12.892606 12.728953 11.540079 10.427780 43 H 11.020192 12.176586 12.286720 11.257992 10.001976 44 H 6.998824 8.151619 8.473056 7.720486 6.495875 45 H 5.339612 6.428706 6.726389 6.025583 4.851381 46 H 6.463751 7.450413 7.320638 6.160186 4.928960 47 H 6.816344 7.972983 8.115197 7.141729 5.825906 48 H 7.845064 8.947115 8.939475 7.825718 6.543577 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385432 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574501 5.511344 6.296771 7.067144 7.117548 33 H 3.037130 3.513535 3.888553 3.882801 3.446240 34 H 3.197240 3.608350 4.992936 5.876643 5.635545 35 H 2.756837 4.038617 4.997265 5.053574 4.097523 36 H 7.296596 8.318249 9.606655 10.029995 9.206152 37 H 8.305485 9.122053 10.490587 11.129285 10.477990 38 H 10.017975 10.604765 11.989102 12.811845 12.339398 39 H 8.140742 8.187728 9.476486 10.605282 10.576423 40 H 5.904410 6.147455 7.491392 8.494907 8.326438 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162603 1.083431 44 H 2.747705 3.986258 4.920871 4.979276 4.051861 45 H 3.461146 4.469738 5.690348 6.120156 5.428717 46 H 3.332320 3.678967 4.773046 5.479239 5.251490 47 H 4.011559 4.744172 5.669400 5.993670 5.430004 48 H 2.669593 3.206086 3.958824 4.274829 3.880796 31 32 33 34 35 31 C 0.000000 32 H 6.419468 0.000000 33 H 2.988434 4.161548 0.000000 34 H 4.435700 4.992950 4.912369 0.000000 35 H 2.821872 7.126035 4.730003 3.499222 0.000000 36 H 7.842625 8.806715 8.543771 5.247746 5.211174 37 H 9.099102 8.376414 9.216795 5.630142 6.805318 38 H 10.992059 9.096607 10.832028 7.006003 8.928830 39 H 9.429537 7.383444 9.446937 5.001379 8.073483 40 H 7.129095 6.497430 7.548107 2.760921 5.623662 41 H 3.366817 5.165751 4.088574 3.167179 4.521376 42 H 3.386801 7.828439 4.644951 6.929807 6.061187 43 H 2.135332 7.911395 3.972697 6.557249 4.570007 44 H 2.816149 5.159372 2.707796 3.629709 2.568551 45 H 4.111732 4.597297 3.801692 2.534799 3.068134 46 H 4.260617 7.379414 6.166103 2.657955 3.061182 47 H 4.436044 8.580418 6.759991 3.902093 2.514662 48 H 3.080702 7.836393 5.637029 3.751652 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336800 0.000000 38 H 4.727210 2.458532 0.000000 39 H 6.290410 4.956415 4.301633 0.000000 40 H 4.745908 4.297044 4.956069 2.473173 0.000000 41 H 8.223266 8.795608 10.074104 7.347545 5.466903 42 H 11.094002 12.212386 13.883375 11.584429 9.516809 43 H 9.714089 11.119730 13.085315 11.536920 9.243420 44 H 5.988548 7.000906 8.948056 8.245474 6.077244 45 H 4.831437 5.443143 7.240887 6.601144 4.560148 46 H 5.819990 6.901563 8.477876 6.381218 4.040709 47 H 5.394360 7.007768 8.907628 7.552454 5.154251 48 H 6.715040 8.126554 9.938019 8.087134 5.700726 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468572 5.976014 4.531989 0.000000 45 H 4.538890 7.175209 6.084291 1.772637 0.000000 46 H 3.518173 6.439728 6.086282 4.761947 4.406868 47 H 4.912606 6.913847 6.011024 4.912789 4.850448 48 H 3.563299 5.176646 4.579737 4.426499 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322645 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506418370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081886250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000122 -0.000004 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3099 758. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000583 0.000000881 0.000000847 2 9 0.000000226 0.000001670 0.000001003 3 9 -0.000001009 0.000000485 -0.000000195 4 8 -0.000000632 -0.000000074 -0.000000008 5 7 0.000000704 -0.000000382 -0.000000111 6 7 0.000000605 -0.000001058 0.000000765 7 7 0.000000659 -0.000001003 -0.000000720 8 7 0.000000638 -0.000000267 -0.000000359 9 7 -0.000000452 -0.000002701 -0.000001839 10 6 0.000002103 -0.000000918 0.000000073 11 6 0.000000908 -0.000000044 0.000001113 12 6 0.000001700 0.000001415 -0.000000373 13 6 0.000000072 -0.000000559 0.000000273 14 6 -0.000000270 0.000001418 0.000000002 15 6 -0.000001402 0.000001051 0.000000257 16 6 -0.000000861 0.000000991 0.000000574 17 6 0.000000569 0.000000838 -0.000000283 18 6 -0.000000494 0.000000224 0.000000512 19 6 -0.000000616 -0.000002028 -0.000001564 20 6 -0.000000163 -0.000000217 -0.000000241 21 6 0.000000811 -0.000001123 -0.000000081 22 6 -0.000000384 -0.000001179 -0.000000907 23 6 0.000000117 -0.000001983 -0.000000605 24 6 -0.000000577 -0.000001358 -0.000001547 25 6 0.000000129 -0.000001188 -0.000000676 26 6 -0.000000109 0.000000462 0.000000004 27 6 -0.000000818 0.000000119 0.000000410 28 6 -0.000000451 0.000000446 -0.000000092 29 6 -0.000000480 0.000001065 0.000000436 30 6 -0.000000072 0.000001597 0.000000810 31 6 0.000000352 0.000000978 0.000000566 32 1 0.000001867 -0.000001795 -0.000000111 33 1 0.000001622 0.000000137 0.000001089 34 1 0.000000056 -0.000000276 -0.000000354 35 1 -0.000000364 0.000000940 0.000000927 36 1 0.000000050 0.000000638 0.000000334 37 1 0.000000627 -0.000000460 0.000000118 38 1 0.000000470 -0.000001363 -0.000000713 39 1 -0.000000742 -0.000001871 -0.000001446 40 1 -0.000000643 -0.000000958 -0.000000836 41 1 -0.000000790 -0.000000063 -0.000000315 42 1 -0.000000519 0.000001170 0.000000401 43 1 -0.000000058 0.000001825 0.000001079 44 1 0.000000828 0.000000488 0.000000962 45 1 0.000000811 0.000000152 0.000000597 46 1 -0.000001231 0.000000848 -0.000000064 47 1 -0.000001087 0.000001619 0.000000176 48 1 -0.000001113 0.000001411 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002701 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000944 RMS 0.000000220 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -2.35D-09 DEPred=-2.41D-09 R= 9.76D-01 Trust test= 9.76D-01 RLast= 4.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00022 0.00259 0.00349 0.00417 Eigenvalues --- 0.00642 0.00784 0.00899 0.01167 0.01444 Eigenvalues --- 0.01590 0.01713 0.01777 0.01867 0.01979 Eigenvalues --- 0.02073 0.02108 0.02121 0.02152 0.02173 Eigenvalues --- 0.02190 0.02212 0.02214 0.02238 0.02250 Eigenvalues --- 0.02260 0.02319 0.02428 0.02530 0.02563 Eigenvalues --- 0.02779 0.03022 0.03918 0.04470 0.04626 Eigenvalues --- 0.04947 0.05141 0.05191 0.05445 0.05477 Eigenvalues --- 0.05596 0.05797 0.06087 0.06452 0.07405 Eigenvalues --- 0.07500 0.08505 0.08592 0.08815 0.10578 Eigenvalues --- 0.12122 0.13957 0.14219 0.15069 0.15309 Eigenvalues --- 0.15429 0.15770 0.15858 0.15949 0.15970 Eigenvalues --- 0.15977 0.16011 0.16048 0.16545 0.16936 Eigenvalues --- 0.18360 0.18544 0.18671 0.19693 0.20755 Eigenvalues --- 0.21833 0.21985 0.22471 0.22694 0.22930 Eigenvalues --- 0.23153 0.23388 0.24166 0.24300 0.24544 Eigenvalues --- 0.24954 0.25143 0.25530 0.26068 0.27384 Eigenvalues --- 0.27915 0.28250 0.29451 0.30074 0.30826 Eigenvalues --- 0.31618 0.32782 0.33511 0.33819 0.34167 Eigenvalues --- 0.34539 0.34688 0.34771 0.34807 0.35245 Eigenvalues --- 0.35394 0.35500 0.35533 0.35545 0.35580 Eigenvalues --- 0.35627 0.35902 0.36055 0.36077 0.36301 Eigenvalues --- 0.37396 0.38235 0.39266 0.40658 0.41634 Eigenvalues --- 0.42247 0.43138 0.43652 0.44367 0.45098 Eigenvalues --- 0.45946 0.46541 0.47036 0.47400 0.47624 Eigenvalues --- 0.48051 0.48187 0.48842 0.50356 0.51306 Eigenvalues --- 0.52543 0.53288 0.54041 0.56171 0.59530 Eigenvalues --- 0.63839 0.66828 1.26032 Eigenvalue 1 is 4.08D-09 Eigenvector: D36 D14 D33 D37 D38 1 0.25031 0.24454 0.24169 0.21382 0.21369 D30 D34 D35 D15 D31 1 0.20766 0.20520 0.20507 0.20052 0.17117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-2.42031948D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16803 0.00912 0.36707 0.32146 0.13432 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00001 1.91469 A22 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0.00001 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.831586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925959 6.672884 2 9 0 -2.016740 10.808381 2.836417 3 9 0 2.401834 9.484262 -0.008816 4 8 0 1.073531 8.395176 4.459969 5 7 0 1.118795 11.162712 5.088451 6 7 0 2.141107 10.899687 5.933434 7 7 0 2.716659 12.529571 4.474712 8 7 0 -0.509369 7.358220 6.484851 9 7 0 3.786691 4.284882 11.984566 10 6 0 3.070461 11.743846 5.526180 11 6 0 1.482742 12.129566 4.227279 12 6 0 -0.105887 10.394596 5.141446 13 6 0 -0.065437 9.168561 4.188084 14 6 0 -1.363922 8.315540 4.368350 15 6 0 -1.368327 7.099389 3.430983 16 6 0 -1.496653 7.856817 5.797013 17 6 0 -2.208046 7.236933 8.038224 18 6 0 -0.889387 7.009067 7.764261 19 6 0 2.996935 4.748079 11.272888 20 6 0 0.111153 6.432791 8.681735 21 6 0 -0.107153 6.404033 10.064311 22 6 0 0.833382 5.849618 10.917474 23 6 0 2.017895 5.320628 10.392512 24 6 0 2.251824 5.352565 9.013689 25 6 0 1.302051 5.905787 8.169086 26 6 0 0.056804 9.654373 2.746422 27 6 0 1.182298 9.332421 1.990222 28 6 0 1.304644 9.809489 0.695286 29 6 0 0.340838 10.608787 0.103127 30 6 0 -0.787641 10.936471 0.846326 31 6 0 -0.908129 10.458275 2.139710 32 1 0 4.035970 11.799202 6.008489 33 1 0 0.825776 12.505524 3.456181 34 1 0 0.919304 7.960270 5.317105 35 1 0 -2.220504 8.950645 4.131620 36 1 0 -2.756239 7.023418 8.943602 37 1 0 -1.010064 6.833081 10.484820 38 1 0 0.659232 5.832692 11.987164 39 1 0 3.171047 4.943686 8.610111 40 1 0 1.477382 5.927383 7.100011 41 1 0 1.958682 8.715573 2.422256 42 1 0 0.471874 10.964820 -0.911425 43 1 0 -1.573567 11.558443 0.434873 44 1 0 -0.944850 11.045793 4.893622 45 1 0 -0.215981 10.058805 6.173014 46 1 0 -0.485729 6.482541 3.612151 47 1 0 -2.261931 6.493574 3.598123 48 1 0 -1.360951 7.421079 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652290 4.243731 4.787539 0.000000 5 N 5.466599 3.876698 5.517745 2.838361 0.000000 6 N 5.977979 5.185320 6.114061 3.095706 1.352147 7 N 7.655803 5.296373 5.429092 4.448967 2.190468 8 N 2.553425 5.242790 7.427171 2.771462 4.367495 9 N 9.349807 12.646125 13.145059 8.993071 10.098446 10 C 7.255467 5.830054 6.015726 4.042045 2.082865 11 C 6.608519 3.990789 5.078077 3.763943 1.344947 12 C 4.094847 3.022537 5.800221 2.419322 1.446602 13 C 4.035058 2.885065 4.878633 1.403315 2.487911 14 C 2.848250 2.997874 5.891215 2.440474 3.845623 15 C 3.718696 3.811898 5.633289 2.949669 5.044162 16 C 1.734155 4.212760 7.180141 2.946755 4.274525 17 C 1.718467 6.312736 9.542344 4.991412 5.931338 18 C 2.540038 6.323714 8.796559 4.085669 5.333434 19 C 8.192894 11.534221 12.249997 7.963459 9.106162 20 C 3.986621 7.605358 9.491279 4.753992 6.024880 21 C 4.705213 8.676823 10.828237 6.063606 6.993365 22 C 6.079432 9.900303 11.621295 6.945280 7.892270 23 C 6.761663 10.172919 11.210302 6.748314 7.941750 24 C 6.292612 9.281447 9.924667 5.601984 7.102749 25 C 4.975599 7.967883 8.994058 4.472900 6.095831 26 C 5.262917 2.374746 3.622077 2.357022 2.981276 27 C 6.428707 3.623306 2.346588 2.643843 3.599030 28 C 7.598586 4.076005 1.343636 4.028216 4.600614 29 C 7.839995 3.615091 2.350487 4.941556 5.075974 30 C 6.918825 2.342553 3.607344 4.793804 4.656320 31 C 5.594983 1.355357 4.064569 3.683334 3.646879 32 H 8.051864 6.905002 6.651113 4.770885 3.124340 33 H 6.774454 3.368130 4.859855 4.238388 2.133849 34 H 4.139539 4.783922 5.734621 0.973454 3.216786 35 H 2.846551 2.273819 6.228480 3.356640 4.118213 36 H 2.454834 7.222916 10.621076 6.054075 6.856517 37 H 4.433101 8.678391 11.348401 6.563562 7.238683 38 H 6.778874 10.754278 12.659943 7.962201 8.729980 39 H 7.115270 9.728480 9.772125 5.791031 7.435732 40 H 4.914268 7.362830 8.002588 3.636334 5.619931 41 H 6.572539 4.511690 2.587929 2.244642 3.715171 42 H 8.874301 4.501554 2.594514 5.984724 6.037895 43 H 7.356563 2.554684 4.505874 5.763227 5.390845 44 H 4.133885 2.331824 6.137798 3.359715 2.076116 45 H 3.536084 3.864904 6.737809 2.713858 2.043652 46 H 4.210910 4.653886 5.519035 2.609264 5.163134 47 H 3.469661 4.388380 6.610970 3.934994 5.954094 48 H 4.613225 3.479325 4.914875 3.342466 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457698 6.418005 0.000000 9 N 9.114811 11.203471 7.625510 0.000000 10 C 1.319909 1.359457 5.741773 9.892416 0.000000 11 C 2.203864 1.320522 5.641887 11.270437 2.087289 12 C 2.435435 3.601308 3.344715 9.965393 3.472418 13 C 3.303313 4.372482 2.957963 9.973682 4.272757 14 C 4.627368 5.866900 2.475136 10.039012 5.723426 15 C 5.746360 6.874835 3.182910 10.375907 6.757491 16 C 4.744572 6.429238 1.302478 8.885846 6.003405 17 C 6.063088 8.059985 2.305034 7.760482 7.381414 18 C 5.260489 7.368898 1.379569 6.862789 6.565633 19 C 8.190512 10.336604 6.483233 1.159634 9.053774 20 C 5.623791 7.852288 2.463284 5.388115 6.849988 21 C 6.506129 8.760122 3.726229 4.831169 7.694509 22 C 7.214845 9.469830 4.871037 3.508435 8.295330 23 C 7.143140 9.352940 5.080222 2.595389 8.126920 24 C 6.345926 8.504575 4.247571 3.510253 7.326756 25 C 5.535448 7.715181 2.868353 4.833079 6.647944 26 C 4.006516 4.281188 4.423655 11.317543 4.601639 27 C 4.350236 4.329979 5.192389 11.495539 4.677941 28 C 5.415385 4.865870 6.543579 12.811311 5.495215 29 C 6.108852 5.333356 7.212173 13.893677 6.176464 30 C 5.870059 5.289922 6.683883 13.756037 6.118647 31 C 4.887231 4.783470 5.352532 12.532889 5.380525 32 H 2.098872 2.150928 6.372547 9.604199 1.080691 33 H 3.231964 2.147887 6.119657 12.209804 3.147008 34 H 3.242350 4.981829 1.940928 8.135442 4.357366 35 H 5.105776 6.107536 3.316851 10.932726 6.143377 36 H 6.933294 8.957751 3.347532 7.717316 8.240852 37 H 6.868935 9.080741 4.065245 5.634839 8.084207 38 H 8.032312 10.272202 5.828234 3.489516 9.082956 39 H 6.610546 8.651800 4.887962 3.492848 7.467458 40 H 5.150266 7.212274 2.524459 5.647088 6.232664 41 H 4.139082 4.397008 4.943518 10.696280 4.476699 42 H 7.045756 6.041355 8.287056 14.896851 6.985863 43 H 6.668354 5.972389 7.441548 14.663986 6.893677 44 H 3.259707 3.972874 4.039783 10.880206 4.124334 45 H 2.514029 4.193959 2.734315 9.117768 3.749461 46 H 5.639131 6.896801 3.003294 9.653010 6.632596 47 H 6.652387 7.873247 3.486013 10.573390 7.727689 48 H 6.077922 6.861591 4.185710 11.333315 6.940975 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341549 1.553608 0.000000 14 C 4.761323 2.550059 1.564035 0.000000 15 C 5.836554 3.921457 2.559726 1.535480 0.000000 16 C 5.440335 2.967207 2.521448 1.506361 2.487623 17 C 7.216861 4.772969 4.810981 3.917131 4.685160 18 C 6.660086 4.353715 4.258091 3.669368 4.360601 19 C 10.315995 8.894113 8.894562 8.911594 9.277913 20 C 7.360481 5.317580 5.263888 4.932128 5.495782 21 C 8.329492 6.337128 6.494181 6.138184 6.787866 22 C 9.198811 7.409558 7.556979 7.334844 7.902974 23 C 9.200986 7.604558 7.592218 7.529722 7.943134 24 C 8.332404 6.780497 6.574038 6.590297 6.879208 25 C 7.369255 5.594488 5.325794 5.230671 5.568234 26 C 3.217579 2.512078 1.526219 2.538028 3.004591 27 C 3.594261 3.566209 2.532645 3.629432 3.683465 28 C 4.229592 4.701094 3.806252 4.779595 4.687585 29 C 4.541513 5.062618 4.350424 5.133938 5.129497 30 C 4.243696 4.382519 3.848953 4.427870 4.662708 31 C 3.587119 3.107742 2.563070 3.125043 3.627848 32 H 3.130626 4.458661 5.201507 6.632103 7.611715 33 H 1.080528 2.857295 3.530619 4.814852 5.834469 34 H 4.346058 2.647228 1.924674 2.497894 3.087367 35 H 4.881467 2.752516 2.166793 1.092307 2.155052 36 H 8.141585 5.731107 5.870008 4.953893 5.685160 37 H 8.568760 6.484872 6.782010 6.303500 7.067948 38 H 10.027194 8.261975 8.513449 8.264624 8.883905 39 H 8.584665 7.244471 6.919445 7.065966 7.216394 40 H 6.835181 5.128227 4.622211 4.608500 4.788886 41 H 3.891012 3.804675 2.724042 3.871305 3.833871 42 H 5.365143 6.107062 5.433254 6.185859 6.097901 43 H 4.904034 5.065615 4.698148 5.102217 5.376054 44 H 2.740763 1.090565 2.189783 2.811728 4.229982 45 H 3.310528 1.090417 2.180629 2.759267 4.195805 46 H 6.011835 4.217487 2.779037 2.168627 1.091927 47 H 6.795795 4.716815 3.511153 2.172379 1.092463 48 H 5.800212 4.243000 2.824067 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226548 1.365957 0.000000 19 C 7.735748 6.614324 5.703160 0.000000 20 C 3.596459 2.537604 1.474766 4.228483 0.000000 21 C 4.717110 3.035211 2.503635 3.719974 1.400000 22 C 5.973025 4.411916 3.775581 2.453706 2.420792 23 C 6.316875 5.203217 4.267414 1.435756 2.792728 24 C 5.537993 4.938908 3.764609 2.454501 2.420651 25 C 4.155237 3.756309 2.486667 3.721090 1.399564 26 C 3.866593 6.243134 5.750793 10.267264 6.753479 27 C 4.883220 7.243192 6.559678 10.510803 7.370994 28 C 6.139040 8.536731 7.913693 11.847674 8.752707 29 C 6.585594 8.990661 8.553620 12.890552 9.543805 30 C 5.873353 8.211427 7.955670 12.701670 9.082104 31 C 4.526567 6.845385 6.597951 11.457347 7.748648 32 H 6.796840 7.995114 7.091351 8.860690 7.165807 33 H 5.699443 7.612966 7.191132 11.224652 8.043332 34 H 2.465332 4.208090 3.188216 7.078564 3.782464 35 H 2.119895 4.265973 4.328704 9.791882 5.699102 36 H 3.490291 1.079728 2.208209 6.610730 2.939278 37 H 4.822897 2.753922 2.728915 4.585229 2.160665 38 H 6.860240 5.078120 4.649193 2.674216 3.403876 39 H 6.179586 5.875430 4.633399 2.675623 3.403750 40 H 3.776957 4.022132 2.685677 4.594857 2.150318 41 H 4.905689 7.147524 6.289728 9.754623 6.914155 42 H 7.651008 10.058595 9.631642 13.909755 10.615937 43 H 6.516172 8.768635 8.653604 13.591657 9.855016 44 H 3.360084 5.098196 4.953665 9.792544 6.061743 45 H 2.574927 3.925595 3.505202 8.033390 4.421388 46 H 2.772043 4.808909 4.204781 8.592101 5.104843 47 H 2.698000 4.502220 4.416596 9.465963 5.610556 48 H 3.440253 5.717162 5.413435 10.251447 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788219 2.425580 1.398891 0.000000 25 C 2.413707 2.788628 2.408001 1.386174 0.000000 26 C 8.008938 9.046840 9.004994 7.912161 6.708786 27 C 8.684990 9.588925 9.348325 8.143232 7.066436 28 C 10.068214 10.972502 10.709566 9.484574 8.431879 29 C 10.821545 11.825497 11.689679 10.520354 9.386257 30 C 10.294528 11.398764 11.425340 10.350081 9.126741 31 C 8.937435 10.065869 10.152131 9.127166 7.871684 32 H 7.919786 8.351781 8.078627 7.333043 6.846519 33 H 9.042452 9.998602 10.057662 9.169751 8.123721 34 H 5.100142 5.985513 5.825321 4.715980 3.535702 35 H 6.793255 8.061663 8.386884 7.535417 6.162848 36 H 2.942326 4.261379 5.271735 5.279901 4.280034 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147356 1.083906 2.156638 3.407114 3.872503 39 H 3.872197 3.407245 2.156107 1.083987 2.147857 40 H 3.394852 3.872184 3.391293 2.142975 1.083572 41 H 8.246933 9.035969 8.663380 7.405589 6.430561 42 H 11.899699 12.892588 12.728946 11.540083 10.427784 43 H 11.020182 12.176577 12.286721 11.258003 10.001988 44 H 6.998836 8.151634 8.473085 7.720526 6.495913 45 H 5.339606 6.428710 6.726417 6.025627 4.851420 46 H 6.463733 7.450395 7.320619 6.160167 4.928940 47 H 6.816354 7.972988 8.115198 7.141725 5.825905 48 H 7.845059 8.947108 8.939467 7.825708 6.543568 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824640 2.428640 1.385082 0.000000 30 C 2.442791 2.786061 2.381293 1.390391 0.000000 31 C 1.394795 2.379029 2.720965 2.393793 1.384208 32 H 5.574507 5.511344 6.296763 7.067134 7.117545 33 H 3.037127 3.513507 3.888504 3.882751 3.446214 34 H 3.197234 3.608340 4.992926 5.876635 5.635539 35 H 2.756835 4.038614 4.997267 5.053579 4.097531 36 H 7.296586 8.318236 9.606647 10.029993 9.206152 37 H 8.305462 9.122025 10.490560 11.129261 10.477970 38 H 10.017958 10.604742 11.989078 12.811823 12.339379 39 H 8.140757 8.187738 9.476495 10.605293 10.576438 40 H 5.904424 6.147463 7.491401 8.494920 8.326456 41 H 2.145592 1.081631 2.146355 3.402945 3.867587 42 H 3.907608 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162603 1.083431 44 H 2.747695 3.986243 4.920843 4.979238 4.051823 45 H 3.461142 4.469739 5.690339 6.120136 5.428693 46 H 3.332319 3.678965 4.773062 5.479267 5.251517 47 H 4.011555 4.744166 5.669410 5.993695 5.430033 48 H 2.669587 3.206073 3.958832 4.274857 3.880831 31 32 33 34 35 31 C 0.000000 32 H 6.419474 0.000000 33 H 2.988437 4.161551 0.000000 34 H 4.435694 4.992896 4.912344 0.000000 35 H 2.821875 7.126035 4.730033 3.499231 0.000000 36 H 7.842620 8.806650 8.543776 5.247741 5.211179 37 H 9.099081 8.376297 9.216761 5.630123 6.805321 38 H 10.992042 9.096492 10.831994 7.005991 8.928835 39 H 9.429552 7.383403 9.446941 5.001401 8.073502 40 H 7.129111 6.497388 7.548114 2.760948 5.623684 41 H 3.366815 5.165748 4.088546 3.167166 4.521369 42 H 3.386801 7.828421 4.644889 6.929798 6.061196 43 H 2.135334 7.911388 3.972671 6.557244 4.570019 44 H 2.816124 5.159372 2.707798 3.629719 2.568576 45 H 4.111713 4.597296 3.801694 2.534817 3.068130 46 H 4.260630 7.379368 6.166093 2.657944 3.061182 47 H 4.436057 8.580391 6.760003 3.902096 2.514664 48 H 3.080721 7.836370 5.637034 3.751644 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727213 2.458529 0.000000 39 H 6.290407 4.956414 4.301632 0.000000 40 H 4.745910 4.297046 4.956067 2.473169 0.000000 41 H 8.223248 8.795576 10.074078 7.347552 5.466905 42 H 11.094003 12.212363 13.883351 11.584439 9.516823 43 H 9.714095 11.119713 13.085299 11.536937 9.243441 44 H 5.988570 7.000906 8.948064 8.245521 6.077292 45 H 4.831422 5.443118 7.240882 6.601200 4.560202 46 H 5.819977 6.901549 8.477858 6.381198 4.040689 47 H 5.394370 7.007784 8.907636 7.552445 5.154246 48 H 6.715044 8.126553 9.938012 8.087121 5.700716 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519670 0.000000 44 H 4.468564 5.975971 4.531946 0.000000 45 H 4.538900 7.175185 6.084260 1.772637 0.000000 46 H 3.518157 6.439765 6.086319 4.761956 4.406863 47 H 4.912587 6.913881 6.011065 4.912812 4.850448 48 H 3.563272 5.176683 4.579786 4.426512 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 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): 0.2322653 0.0729778 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5529167095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5104634447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000017 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2962 2751. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 0.000000664 0.000001724 2 9 0.000000836 0.000002258 0.000000612 3 9 -0.000000417 -0.000000353 -0.000001116 4 8 0.000000365 -0.000000118 0.000001363 5 7 0.000002243 0.000001825 -0.000000751 6 7 0.000000616 -0.000002643 0.000000678 7 7 -0.000000434 0.000000331 -0.000000870 8 7 0.000001561 -0.000000951 0.000001038 9 7 0.000000591 -0.000003210 -0.000001038 10 6 0.000002287 -0.000001353 0.000000033 11 6 0.000000749 -0.000001068 0.000000748 12 6 0.000000175 0.000000766 -0.000000217 13 6 -0.000001197 0.000000009 -0.000001020 14 6 -0.000000616 0.000001309 0.000000356 15 6 -0.000001792 0.000001688 0.000001319 16 6 0.000000048 -0.000000914 0.000000285 17 6 0.000000029 0.000000440 0.000000868 18 6 -0.000000787 0.000001530 -0.000001534 19 6 -0.000000798 -0.000001978 -0.000002548 20 6 -0.000000496 -0.000000274 -0.000001362 21 6 -0.000000821 -0.000000403 -0.000000363 22 6 -0.000000963 -0.000001319 0.000000204 23 6 0.000000268 -0.000001885 -0.000000342 24 6 0.000000722 -0.000001532 -0.000001478 25 6 -0.000001615 -0.000000358 -0.000001515 26 6 0.000000792 0.000001377 -0.000000079 27 6 0.000000046 0.000000214 -0.000000236 28 6 -0.000001479 0.000001529 0.000000771 29 6 0.000000371 0.000001118 -0.000000171 30 6 -0.000000565 0.000001614 0.000001129 31 6 -0.000001484 0.000001581 -0.000000264 32 1 0.000002015 -0.000001444 0.000000040 33 1 0.000002501 -0.000000352 0.000001836 34 1 -0.000000268 -0.000000655 0.000000044 35 1 0.000000229 0.000000887 0.000001054 36 1 0.000000248 0.000000663 0.000000404 37 1 0.000000963 -0.000000692 -0.000000251 38 1 0.000000549 -0.000001380 -0.000000719 39 1 -0.000000764 -0.000001867 -0.000001288 40 1 -0.000000875 -0.000000889 -0.000000800 41 1 -0.000000611 0.000000099 -0.000000265 42 1 -0.000000690 0.000001043 0.000000549 43 1 -0.000000121 0.000001354 0.000001080 44 1 0.000001171 -0.000000514 0.000000953 45 1 0.000000932 0.000000051 0.000000866 46 1 -0.000000976 0.000000395 -0.000000227 47 1 -0.000000884 0.000001910 0.000000128 48 1 -0.000001291 0.000001496 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003210 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002535 RMS 0.000000563 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 1.21D-10 DEPred=-3.83D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00052 0.00259 0.00363 0.00495 Eigenvalues --- 0.00615 0.00906 0.01020 0.01245 0.01537 Eigenvalues --- 0.01668 0.01802 0.01833 0.01926 0.02004 Eigenvalues --- 0.02050 0.02082 0.02123 0.02150 0.02182 Eigenvalues --- 0.02189 0.02206 0.02218 0.02239 0.02246 Eigenvalues --- 0.02256 0.02292 0.02373 0.02513 0.02642 Eigenvalues --- 0.02824 0.03062 0.03534 0.04333 0.04598 Eigenvalues --- 0.04822 0.04925 0.05282 0.05458 0.05563 Eigenvalues --- 0.05593 0.05903 0.06443 0.06617 0.07150 Eigenvalues --- 0.07553 0.08128 0.08448 0.08709 0.11263 Eigenvalues --- 0.12599 0.13901 0.14196 0.15132 0.15203 Eigenvalues --- 0.15494 0.15802 0.15916 0.15961 0.15976 Eigenvalues --- 0.15982 0.16011 0.16063 0.16547 0.16930 Eigenvalues --- 0.18472 0.18699 0.19118 0.20439 0.20686 Eigenvalues --- 0.21905 0.22161 0.22581 0.22818 0.23044 Eigenvalues --- 0.23552 0.23676 0.24233 0.24652 0.24838 Eigenvalues --- 0.24967 0.25130 0.25473 0.26788 0.27384 Eigenvalues --- 0.28087 0.29153 0.29895 0.30197 0.31254 Eigenvalues --- 0.32933 0.33107 0.33534 0.33912 0.34330 Eigenvalues --- 0.34571 0.34736 0.34818 0.34909 0.35302 Eigenvalues --- 0.35487 0.35524 0.35534 0.35564 0.35589 Eigenvalues --- 0.35749 0.35891 0.36063 0.36475 0.36666 Eigenvalues --- 0.37720 0.38041 0.39778 0.40668 0.41525 Eigenvalues --- 0.42931 0.43558 0.44084 0.44226 0.45109 Eigenvalues --- 0.45997 0.46677 0.47123 0.47610 0.47651 Eigenvalues --- 0.48074 0.48223 0.48728 0.50171 0.50928 Eigenvalues --- 0.52083 0.53288 0.53917 0.55411 0.59346 Eigenvalues --- 0.63880 0.66281 1.25944 Eigenvalue 1 is 1.32D-08 Eigenvector: D14 D15 D13 D5 D12 1 0.29186 0.24306 0.21462 -0.20260 0.18158 D36 D9 D16 D27 D2 1 0.17955 -0.17686 0.17671 0.16597 -0.15822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-1.51582391D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01345 -0.00360 0.00626 0.56594 0.41795 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 -0.00001 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.262837D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991773 7.925943 6.672880 2 9 0 -2.016729 10.808390 2.836419 3 9 0 2.401840 9.484260 -0.008816 4 8 0 1.073535 8.395164 4.459975 5 7 0 1.118810 11.162707 5.088453 6 7 0 2.141133 10.899682 5.933426 7 7 0 2.716649 12.529594 4.474717 8 7 0 -0.509371 7.358210 6.484853 9 7 0 3.786711 4.284909 11.984551 10 6 0 3.070473 11.743859 5.526173 11 6 0 1.482736 12.129574 4.227292 12 6 0 -0.105870 10.394587 5.141455 13 6 0 -0.065429 9.168557 4.188089 14 6 0 -1.363921 8.315543 4.368354 15 6 0 -1.368340 7.099403 3.430979 16 6 0 -1.496655 7.856804 5.797012 17 6 0 -2.208055 7.236925 8.038223 18 6 0 -0.889396 7.009063 7.764261 19 6 0 2.996944 4.748097 11.272879 20 6 0 0.111143 6.432788 8.681734 21 6 0 -0.107163 6.404026 10.064309 22 6 0 0.833375 5.849617 10.917473 23 6 0 2.017893 5.320636 10.392508 24 6 0 2.251820 5.352574 9.013684 25 6 0 1.302040 5.905788 8.169082 26 6 0 0.056815 9.654378 2.746428 27 6 0 1.182311 9.332430 1.990229 28 6 0 1.304651 9.809491 0.695290 29 6 0 0.340837 10.608773 0.103123 30 6 0 -0.787643 10.936455 0.846321 31 6 0 -0.908124 10.458273 2.139712 32 1 0 4.035986 11.799224 6.008475 33 1 0 0.825763 12.505533 3.456205 34 1 0 0.919298 7.960247 5.317106 35 1 0 -2.220499 8.950656 4.131634 36 1 0 -2.756248 7.023409 8.943599 37 1 0 -1.010076 6.833068 10.484819 38 1 0 0.659228 5.832691 11.987163 39 1 0 3.171043 4.943696 8.610106 40 1 0 1.477364 5.927378 7.100006 41 1 0 1.958698 8.715589 2.422266 42 1 0 0.471865 10.964792 -0.911435 43 1 0 -1.573580 11.558410 0.434863 44 1 0 -0.944838 11.045779 4.893640 45 1 0 -0.215954 10.058795 6.173025 46 1 0 -0.485749 6.482541 3.612139 47 1 0 -2.261951 6.493598 3.598113 48 1 0 -1.360960 7.421105 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896697 0.000000 3 F 8.727226 5.419634 0.000000 4 O 4.652294 4.243739 4.787548 0.000000 5 N 5.466620 3.876700 5.517744 2.838367 0.000000 6 N 5.978012 5.185325 6.114051 3.095711 1.352148 7 N 7.655822 5.296360 5.429109 4.448995 2.190466 8 N 2.553428 5.242799 7.427178 2.771461 4.367506 9 N 9.349803 12.646107 13.145035 8.993039 10.098414 10 C 7.255498 5.830052 6.015726 4.042067 2.082865 11 C 6.608528 3.990778 5.078095 3.763961 1.344944 12 C 4.094863 3.022549 5.800223 2.419319 1.446602 13 C 4.035066 2.885071 4.878637 1.403316 2.487913 14 C 2.848250 2.997877 5.891220 2.440476 3.845625 15 C 3.718687 3.811889 5.633293 2.949675 5.044162 16 C 1.734158 4.212772 7.180147 2.946756 4.274542 17 C 1.718465 6.312743 9.542351 4.991412 5.931351 18 C 2.540034 6.323716 8.796565 4.085667 5.333441 19 C 8.192889 11.534206 12.249981 7.963432 9.106137 20 C 3.986614 7.605355 9.491282 4.753984 6.024881 21 C 4.705210 8.676823 10.828241 6.063600 6.993369 22 C 6.079429 9.900300 11.621295 6.945269 7.892266 23 C 6.761657 10.172910 11.210296 6.748295 7.941734 24 C 6.292604 9.281435 9.924658 5.601962 7.102731 25 C 4.975588 7.967874 8.994055 4.472882 6.095821 26 C 5.262927 2.374748 3.622079 2.357028 2.981270 27 C 6.428717 3.623307 2.346590 2.643850 3.599019 28 C 7.598592 4.076003 1.343638 4.028224 4.600610 29 C 7.839999 3.615090 2.350487 4.941566 5.075983 30 C 6.918826 2.342551 3.607344 4.793812 4.656333 31 C 5.594989 1.355356 4.064570 3.683342 3.646884 32 H 8.051903 6.905002 6.651111 4.770911 3.124342 33 H 6.774453 3.368114 4.859885 4.238405 2.133844 34 H 4.139538 4.783929 5.734631 0.973455 3.216805 35 H 2.846547 2.273825 6.228490 3.356641 4.118211 36 H 2.454833 7.222923 10.621083 6.054076 6.856531 37 H 4.433100 8.678396 11.348408 6.563560 7.238694 38 H 6.778873 10.754275 12.659943 7.962190 8.729976 39 H 7.115262 9.728467 9.772113 5.791006 7.435711 40 H 4.914253 7.362821 8.002588 3.636318 5.619926 41 H 6.572550 4.511691 2.587932 2.244648 3.715151 42 H 8.874301 4.501552 2.594513 5.984734 6.037910 43 H 7.356558 2.554679 4.505876 5.763234 5.390867 44 H 4.133886 2.331837 6.137806 3.359710 2.076118 45 H 3.536112 3.864922 6.737810 2.713851 2.043651 46 H 4.210903 4.653881 5.519040 2.609275 5.163145 47 H 3.469647 4.388364 6.610971 3.934999 5.954093 48 H 4.613216 3.479305 4.914876 3.342468 5.238874 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457720 6.418027 0.000000 9 N 9.114782 11.203458 7.625495 0.000000 10 C 1.319911 1.359460 5.741801 9.892400 0.000000 11 C 2.203863 1.320521 5.641896 11.270410 2.087289 12 C 2.435438 3.601306 3.344716 9.965356 3.472419 13 C 3.303318 4.372492 2.957966 9.973656 4.272767 14 C 4.627377 5.866906 2.475138 10.038997 5.723438 15 C 5.746369 6.874845 3.182916 10.375910 6.757505 16 C 4.744598 6.429258 1.302479 8.885832 6.003434 17 C 6.063117 8.060001 2.305036 7.760484 7.381443 18 C 5.260511 7.368916 1.379567 6.862786 6.565660 19 C 8.190493 10.336599 6.483219 1.159634 9.053769 20 C 5.623806 7.852305 2.463276 5.388115 6.850013 21 C 6.506148 8.760140 3.726224 4.831174 7.694536 22 C 7.214854 9.469843 4.871030 3.508441 8.295349 23 C 7.143134 9.352946 5.080211 2.595389 8.126927 24 C 6.345916 8.504582 4.247557 3.510249 7.326763 25 C 5.535450 7.715196 2.868338 4.833078 6.647962 26 C 4.006509 4.281188 4.423661 11.317519 4.601636 27 C 4.350220 4.329980 5.192396 11.495513 4.677932 28 C 5.415375 4.865878 6.543584 12.811285 5.495211 29 C 6.108856 5.333373 7.212177 13.893654 6.176472 30 C 5.870069 5.289934 6.683885 13.756014 6.118658 31 C 4.887235 4.783471 5.352537 12.532867 5.380528 32 H 2.098876 2.150931 6.372583 9.604195 1.080692 33 H 3.231962 2.147882 6.119659 12.209772 3.147005 34 H 3.242377 4.981869 1.940922 8.135416 4.357406 35 H 5.105780 6.107531 3.316848 10.932706 6.143380 36 H 6.933323 8.957767 3.347534 7.717323 8.240882 37 H 6.868962 9.080761 4.065244 5.634844 8.084239 38 H 8.032320 10.272212 5.828228 3.489525 9.082973 39 H 6.610529 8.651807 4.887947 3.492839 7.467461 40 H 5.150272 7.212297 2.524442 5.647085 6.232688 41 H 4.139056 4.397008 4.943526 10.696253 4.476684 42 H 7.045765 6.041381 8.287058 14.896828 6.985879 43 H 6.668373 5.972410 7.441546 14.663963 6.893697 44 H 3.259710 3.972869 4.039772 10.880162 4.124335 45 H 2.514031 4.193954 2.734318 9.117726 3.749461 46 H 5.639149 6.896828 3.003305 9.653018 6.632625 47 H 6.652398 7.873254 3.486023 10.573408 7.727703 48 H 6.077920 6.861591 4.185714 11.333315 6.940978 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341553 1.553606 0.000000 14 C 4.761322 2.550059 1.564035 0.000000 15 C 5.836555 3.921454 2.559725 1.535477 0.000000 16 C 5.440345 2.967218 2.521455 1.506361 2.487616 17 C 7.216865 4.772974 4.810984 3.917130 4.685160 18 C 6.660089 4.353711 4.258090 3.669365 4.360605 19 C 10.315974 8.894080 8.894540 8.911581 9.277916 20 C 7.360482 5.317568 5.263881 4.932121 5.495787 21 C 8.329493 6.337119 6.494177 6.138179 6.787871 22 C 9.198807 7.409543 7.556971 7.334838 7.902981 23 C 9.200974 7.604533 7.592203 7.529712 7.943140 24 C 8.332393 6.780469 6.574019 6.590285 6.879212 25 C 7.369251 5.594466 5.325780 5.230659 5.568237 26 C 3.217578 2.512077 1.526222 2.538033 3.004592 27 C 3.594262 3.566204 2.532647 3.629440 3.683475 28 C 4.229603 4.701095 3.806254 4.779598 4.687585 29 C 4.541535 5.062629 4.350429 5.133936 5.129482 30 C 4.243715 4.382534 3.848957 4.427865 4.662685 31 C 3.587123 3.107753 2.563075 3.125042 3.627834 32 H 3.130628 4.458665 5.201521 6.632120 7.611737 33 H 1.080525 2.857288 3.530621 4.814846 5.834463 34 H 4.346084 2.647232 1.924676 2.497889 3.087363 35 H 4.881457 2.752514 2.166794 1.092306 2.155048 36 H 8.141588 5.731113 5.870012 4.953893 5.685160 37 H 8.568765 6.484871 6.782011 6.303497 7.067952 38 H 10.027188 8.261960 8.513441 8.264619 8.883911 39 H 8.584654 7.244440 6.919424 7.065954 7.216400 40 H 6.835185 5.128207 4.622197 4.608487 4.788886 41 H 3.891009 3.804663 2.724041 3.871316 3.833893 42 H 5.365174 6.107076 5.433258 6.185855 6.097880 43 H 4.904061 5.065635 4.698151 5.102205 5.376019 44 H 2.740756 1.090564 2.189777 2.811715 4.229967 45 H 3.310521 1.090418 2.180631 2.759273 4.195809 46 H 6.011849 4.217490 2.779041 2.168628 1.091927 47 H 6.795790 4.716811 3.511151 2.172375 1.092462 48 H 5.800203 4.242989 2.824060 2.173738 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614323 5.703157 0.000000 20 C 3.596450 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503634 3.719976 1.400000 22 C 5.973019 4.411916 3.775580 2.453709 2.420792 23 C 6.316865 5.203216 4.267411 1.435755 2.792728 24 C 5.537979 4.938905 3.764605 2.454499 2.420651 25 C 4.155222 3.756303 2.486662 3.721089 1.399563 26 C 3.866601 6.243140 5.750795 10.267245 6.753477 27 C 4.883229 7.243199 6.559683 10.510784 7.370994 28 C 6.139045 8.536736 7.913696 11.847656 8.752707 29 C 6.585597 8.990663 8.553620 12.890534 9.543803 30 C 5.873354 8.211427 7.955668 12.701652 9.082099 31 C 4.526572 6.845388 6.597950 11.457330 7.748644 32 H 6.796875 7.995154 7.091390 8.860697 7.165846 33 H 5.699446 7.612960 7.191126 11.224626 8.043324 34 H 2.465327 4.208088 3.188211 7.078542 3.782455 35 H 2.119893 4.265965 4.328694 9.791863 5.699089 36 H 3.490291 1.079728 2.208208 6.610734 2.939275 37 H 4.822896 2.753922 2.728915 4.585231 2.160664 38 H 6.860235 5.078121 4.649192 2.674221 3.403876 39 H 6.179571 5.875427 4.633396 2.675618 3.403750 40 H 3.776939 4.022123 2.685671 4.594855 2.150317 41 H 4.905699 7.147533 6.289735 9.754604 6.914157 42 H 7.651008 10.058595 9.631641 13.909738 10.615934 43 H 6.516168 8.768629 8.653596 13.591638 9.855007 44 H 3.360081 5.098184 4.953646 9.792504 6.061719 45 H 2.574946 3.925606 3.505199 8.033352 4.421373 46 H 2.772039 4.808913 4.204791 8.592111 5.104855 47 H 2.697993 4.502223 4.416605 9.465980 5.610568 48 H 3.440247 5.717161 5.413437 10.251448 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413707 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046835 9.004982 7.912146 6.708777 27 C 8.684991 9.588922 9.348314 8.143219 7.066429 28 C 10.068214 10.972499 10.709556 9.484562 8.431872 29 C 10.821545 11.825495 11.689669 10.520341 9.386249 30 C 10.294526 11.398759 11.425329 10.350066 9.126730 31 C 8.937433 10.065864 10.152120 9.127152 7.871673 32 H 7.919826 8.351815 8.078648 7.333064 6.846552 33 H 9.042443 9.998589 10.057645 9.169734 8.123710 34 H 5.100136 5.985504 5.825304 4.715958 3.535684 35 H 6.793243 8.061649 8.386868 7.535399 6.162831 36 H 2.942325 4.261380 5.271736 5.279901 4.280030 37 H 1.084507 2.133700 3.385936 3.872475 3.401230 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872197 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035966 8.663369 7.405577 6.430557 42 H 11.899698 12.892585 12.728937 11.540070 10.427775 43 H 11.020176 12.176570 12.286708 11.257986 10.001973 44 H 6.998814 8.151607 8.473051 7.720490 6.495882 45 H 5.339595 6.428690 6.726386 6.025593 4.851393 46 H 6.463744 7.450408 7.320632 6.160178 4.928951 47 H 6.816365 7.973003 8.115215 7.141741 5.825917 48 H 7.845061 8.947112 8.939470 7.825710 6.543570 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574506 5.511337 6.296758 7.067141 7.117555 33 H 3.037128 3.513516 3.888526 3.882784 3.446241 34 H 3.197239 3.608347 4.992933 5.876642 5.635546 35 H 2.756843 4.038624 4.997274 5.053583 4.097531 36 H 7.296592 8.318244 9.606652 10.029995 9.206152 37 H 8.305465 9.122030 10.490564 11.129265 10.477972 38 H 10.017952 10.604738 11.989074 12.811820 12.339375 39 H 8.140741 8.187723 9.476481 10.605278 10.576422 40 H 5.904416 6.147459 7.491396 8.494912 8.326445 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162605 1.083431 44 H 2.747694 3.986241 4.920849 4.979256 4.051845 45 H 3.461144 4.469734 5.690340 6.120147 5.428709 46 H 3.332324 3.678978 4.773064 5.479255 5.251499 47 H 4.011554 4.744174 5.669406 5.993673 5.430001 48 H 2.669581 3.206080 3.958828 4.274833 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419478 0.000000 33 H 2.988443 4.161549 0.000000 34 H 4.435700 4.992943 4.912364 0.000000 35 H 2.821878 7.126043 4.730018 3.499225 0.000000 36 H 7.842623 8.806691 8.543768 5.247738 5.211172 37 H 9.099084 8.376342 9.216755 5.630122 6.805311 38 H 10.992037 9.096522 10.831980 7.005982 8.928822 39 H 9.429536 7.383419 9.446926 5.001378 8.073485 40 H 7.129101 6.497428 7.548112 2.760929 5.623667 41 H 3.366816 5.165736 4.088550 3.167174 4.521381 42 H 3.386802 7.828434 4.644933 6.929805 6.061198 43 H 2.135332 7.911408 3.972706 6.557249 4.570011 44 H 2.816138 5.159374 2.707790 3.629715 2.568562 45 H 4.111726 4.597299 3.801684 2.534817 3.068135 46 H 4.260621 7.379406 6.166102 2.657947 3.061181 47 H 4.436037 8.580415 6.759990 3.902094 2.514656 48 H 3.080695 7.836379 5.637021 3.751639 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727216 2.458529 0.000000 39 H 6.290406 4.956413 4.301632 0.000000 40 H 4.745903 4.297045 4.956069 2.473172 0.000000 41 H 8.223258 8.795582 10.074074 7.347538 5.466905 42 H 11.094003 12.212366 13.883349 11.584424 9.516814 43 H 9.714089 11.119713 13.085294 11.536918 9.243425 44 H 5.988559 7.000891 8.948038 8.245484 6.077264 45 H 4.831433 5.443117 7.240863 6.601163 4.560178 46 H 5.819981 6.901559 8.477871 6.381210 4.040697 47 H 5.394373 7.007793 8.907651 7.552463 5.154254 48 H 6.715043 8.126555 9.938016 8.087125 5.700716 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468556 5.975994 4.531975 0.000000 45 H 4.538887 7.175199 6.084282 1.772635 0.000000 46 H 3.518184 6.439745 6.086289 4.761948 4.406872 47 H 4.912609 6.913851 6.011016 4.912792 4.850454 48 H 3.563292 5.176653 4.579737 4.426492 4.754069 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322644 0.0729780 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5522115144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5097582676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000024 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 0.000001258 0.000000169 2 9 0.000000259 0.000001540 0.000001100 3 9 -0.000001466 0.000000330 0.000000066 4 8 -0.000000417 -0.000000301 0.000000249 5 7 0.000000963 -0.000000653 0.000001316 6 7 0.000001248 -0.000000675 -0.000000197 7 7 0.000001754 -0.000001223 0.000001022 8 7 -0.000000712 0.000000281 -0.000000197 9 7 -0.000000602 -0.000002656 -0.000001919 10 6 0.000001130 -0.000000934 -0.000000719 11 6 0.000002254 0.000000463 -0.000000064 12 6 -0.000000028 0.000000174 0.000000947 13 6 0.000000166 0.000000088 0.000000185 14 6 -0.000000195 0.000000987 0.000000825 15 6 -0.000001149 0.000001097 -0.000000270 16 6 -0.000000053 0.000001288 0.000000501 17 6 -0.000000186 0.000000377 0.000000868 18 6 0.000000090 -0.000000066 -0.000000240 19 6 0.000000248 -0.000002534 -0.000001158 20 6 0.000000041 -0.000000910 -0.000000356 21 6 0.000000227 -0.000000540 0.000000302 22 6 0.000000224 -0.000001259 -0.000000917 23 6 -0.000000166 -0.000001574 -0.000001528 24 6 -0.000000723 -0.000001472 -0.000000737 25 6 -0.000000325 -0.000001303 -0.000000766 26 6 -0.000000365 0.000000680 0.000000310 27 6 -0.000000322 0.000000268 -0.000000120 28 6 0.000000029 0.000000342 -0.000000634 29 6 -0.000000512 0.000001149 0.000000520 30 6 -0.000000115 0.000001291 0.000001039 31 6 -0.000000033 0.000001306 0.000000148 32 1 0.000001226 -0.000001687 -0.000000385 33 1 0.000000921 0.000000296 0.000000376 34 1 -0.000000160 0.000000054 -0.000000432 35 1 -0.000000242 0.000001449 0.000000731 36 1 0.000000319 0.000000607 0.000000486 37 1 0.000000340 -0.000000304 -0.000000033 38 1 0.000000365 -0.000001479 -0.000000450 39 1 -0.000000660 -0.000001852 -0.000001489 40 1 -0.000000563 -0.000000655 -0.000000846 41 1 -0.000000619 -0.000000049 -0.000000393 42 1 -0.000000522 0.000001244 0.000000510 43 1 0.000000148 0.000001866 0.000001026 44 1 0.000000852 0.000000756 0.000000791 45 1 0.000000870 -0.000000245 0.000000328 46 1 -0.000001242 0.000000700 -0.000000190 47 1 -0.000001355 0.000001359 0.000000205 48 1 -0.000001221 0.000001123 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001159 RMS 0.000000180 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -4.09D-12 DEPred=-2.26D-10 R= 1.81D-02 Trust test= 1.81D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00277 0.00410 0.00537 0.00711 Eigenvalues --- 0.00877 0.00980 0.01209 0.01432 0.01657 Eigenvalues --- 0.01762 0.01889 0.01921 0.01996 0.02081 Eigenvalues --- 0.02092 0.02132 0.02153 0.02171 0.02198 Eigenvalues --- 0.02207 0.02214 0.02235 0.02241 0.02258 Eigenvalues --- 0.02288 0.02385 0.02446 0.02562 0.02796 Eigenvalues --- 0.02945 0.03259 0.04450 0.04574 0.04844 Eigenvalues --- 0.04912 0.05175 0.05424 0.05591 0.05614 Eigenvalues --- 0.05682 0.05760 0.06166 0.07352 0.07523 Eigenvalues --- 0.07828 0.08225 0.08649 0.09202 0.11333 Eigenvalues --- 0.13890 0.14003 0.14565 0.14882 0.15284 Eigenvalues --- 0.15579 0.15863 0.15886 0.15958 0.15984 Eigenvalues --- 0.15998 0.16033 0.16069 0.16878 0.17277 Eigenvalues --- 0.18090 0.19141 0.19201 0.20620 0.21733 Eigenvalues --- 0.21925 0.22278 0.22667 0.22955 0.23214 Eigenvalues --- 0.23812 0.23925 0.24404 0.24709 0.24884 Eigenvalues --- 0.25042 0.25495 0.26198 0.26555 0.27752 Eigenvalues --- 0.28425 0.29661 0.29947 0.30535 0.32060 Eigenvalues --- 0.32949 0.33396 0.34090 0.34227 0.34503 Eigenvalues --- 0.34559 0.34695 0.34950 0.35346 0.35483 Eigenvalues --- 0.35526 0.35565 0.35592 0.35601 0.35644 Eigenvalues --- 0.35822 0.36098 0.36219 0.36976 0.37575 Eigenvalues --- 0.38412 0.38658 0.39744 0.41149 0.42145 Eigenvalues --- 0.43056 0.43763 0.44185 0.44529 0.45741 Eigenvalues --- 0.46090 0.46741 0.47305 0.47724 0.47795 Eigenvalues --- 0.48257 0.48408 0.49301 0.50293 0.51099 Eigenvalues --- 0.52066 0.53222 0.54030 0.55510 0.59096 Eigenvalues --- 0.63474 0.66525 1.26713 Eigenvalue 1 is 1.08D-08 Eigenvector: D31 D34 D37 D32 D35 1 0.29338 0.28658 0.28562 0.25030 0.24351 D38 D30 D33 D36 D63 1 0.24254 0.23306 0.22626 0.22530 0.18379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.80327378D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03701 0.00564 0.14164 0.00822 0.80749 Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 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0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D94 0.00185 0.00000 -0.00001 0.00000 -0.00001 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 -0.00001 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 -0.00001 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 -0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 -0.00001 0.00308 D101 -3.10865 0.00000 -0.00001 0.00000 -0.00001 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.253156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925936 6.672883 2 9 0 -2.016717 10.808396 2.836433 3 9 0 2.401826 9.484231 -0.008827 4 8 0 1.073554 8.395179 4.459986 5 7 0 1.118813 11.162741 5.088427 6 7 0 2.141169 10.899724 5.933362 7 7 0 2.716614 12.529653 4.474646 8 7 0 -0.509360 7.358222 6.484868 9 7 0 3.786655 4.284829 11.984574 10 6 0 3.070485 11.743918 5.526084 11 6 0 1.482700 12.129619 4.227258 12 6 0 -0.105852 10.394601 5.141463 13 6 0 -0.065413 9.168568 4.188100 14 6 0 -1.363904 8.315557 4.368369 15 6 0 -1.368325 7.099413 3.430994 16 6 0 -1.496642 7.856819 5.797026 17 6 0 -2.208055 7.236904 8.038224 18 6 0 -0.889392 7.009056 7.764269 19 6 0 2.996908 4.748044 11.272899 20 6 0 0.111140 6.432774 8.681745 21 6 0 -0.107182 6.403995 10.064318 22 6 0 0.833345 5.849571 10.917483 23 6 0 2.017870 5.320601 10.392524 24 6 0 2.251817 5.352565 9.013704 25 6 0 1.302047 5.905788 8.169098 26 6 0 0.056825 9.654381 2.746435 27 6 0 1.182314 9.332422 1.990229 28 6 0 1.304645 9.809471 0.695284 29 6 0 0.340831 10.608755 0.103121 30 6 0 -0.787643 10.936448 0.846326 31 6 0 -0.908115 10.458274 2.139719 32 1 0 4.036012 11.799292 6.008354 33 1 0 0.825695 12.505574 3.456194 34 1 0 0.919326 7.960274 5.317123 35 1 0 -2.220482 8.950671 4.131647 36 1 0 -2.756253 7.023373 8.943595 37 1 0 -1.010100 6.833033 10.484822 38 1 0 0.659185 5.832626 11.987171 39 1 0 3.171050 4.943700 8.610131 40 1 0 1.477388 5.927403 7.100025 41 1 0 1.958702 8.715583 2.422266 42 1 0 0.471853 10.964768 -0.911439 43 1 0 -1.573579 11.558405 0.434870 44 1 0 -0.944838 11.045779 4.893670 45 1 0 -0.215902 10.058801 6.173034 46 1 0 -0.485726 6.482561 3.612151 47 1 0 -2.261928 6.493600 3.598140 48 1 0 -1.360957 7.421108 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896698 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652304 4.243738 4.787549 0.000000 5 N 5.466651 3.876673 5.517746 2.838377 0.000000 6 N 5.978072 5.185300 6.114014 3.095705 1.352148 7 N 7.655852 5.296310 5.429109 4.449016 2.190467 8 N 2.553427 5.242796 7.427180 2.771470 4.367535 9 N 9.349798 12.646128 13.145083 8.993071 10.098510 10 C 7.255552 5.830013 6.015690 4.042073 2.082866 11 C 6.608546 3.990732 5.078118 3.763988 1.344946 12 C 4.094882 3.022548 5.800233 2.419317 1.446602 13 C 4.035075 2.885070 4.878638 1.403316 2.487912 14 C 2.848250 2.997872 5.891210 2.440478 3.845624 15 C 3.718675 3.811885 5.633273 2.949679 5.044163 16 C 1.734157 4.212767 7.180143 2.946764 4.274558 17 C 1.718466 6.312749 9.542353 4.991427 5.931404 18 C 2.540034 6.323718 8.796569 4.085680 5.333490 19 C 8.192885 11.534221 12.250017 7.963458 9.106221 20 C 3.986614 7.605361 9.491294 4.754000 6.024941 21 C 4.705207 8.676831 10.828260 6.063620 6.993441 22 C 6.079425 9.900312 11.621322 6.945293 7.892348 23 C 6.761654 10.172921 11.210323 6.748317 7.941810 24 C 6.292603 9.281442 9.924678 5.601978 7.102791 25 C 4.975590 7.967878 8.994066 4.472895 6.095873 26 C 5.262930 2.374748 3.622077 2.357028 2.981258 27 C 6.428716 3.623307 2.346589 2.643851 3.599018 28 C 7.598589 4.076005 1.343636 4.028226 4.600607 29 C 7.839993 3.615091 2.350486 4.941566 5.075967 30 C 6.918823 2.342551 3.607343 4.793812 4.656308 31 C 5.594990 1.355357 4.064569 3.683342 3.646861 32 H 8.051967 6.904962 6.651055 4.770911 3.124342 33 H 6.774451 3.368060 4.859946 4.238441 2.133847 34 H 4.139555 4.783929 5.734631 0.973454 3.216814 35 H 2.846549 2.273817 6.228478 3.356643 4.118200 36 H 2.454836 7.222932 10.621085 6.054091 6.856590 37 H 4.433094 8.678401 11.348425 6.563578 7.238765 38 H 6.778868 10.754290 12.659976 7.962217 8.730066 39 H 7.115263 9.728472 9.772132 5.791019 7.435761 40 H 4.914258 7.362818 8.002586 3.636318 5.619952 41 H 6.572552 4.511692 2.587931 2.244649 3.715160 42 H 8.874295 4.501553 2.594512 5.984734 6.037893 43 H 7.356554 2.554679 4.505875 5.763234 5.390837 44 H 4.133877 2.331846 6.137839 3.359712 2.076118 45 H 3.536154 3.864937 6.737806 2.713829 2.043653 46 H 4.210897 4.653871 5.519009 2.609269 5.163141 47 H 3.469625 4.388370 6.610951 3.934999 5.954095 48 H 4.613204 3.479306 4.914860 3.342482 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457770 6.418069 0.000000 9 N 9.114913 11.203622 7.625501 0.000000 10 C 1.319911 1.359458 5.741854 9.892573 0.000000 11 C 2.203864 1.320520 5.641927 11.270533 2.087289 12 C 2.435438 3.601307 3.344720 9.965395 3.472421 13 C 3.303308 4.372491 2.957970 9.973682 4.272761 14 C 4.627382 5.866901 2.475138 10.039005 5.723440 15 C 5.746369 6.874842 3.182915 10.375906 6.757504 16 C 4.744632 6.429277 1.302478 8.885836 6.003466 17 C 6.063205 8.060065 2.305037 7.760476 7.381532 18 C 5.260592 7.368982 1.379568 6.862784 6.565746 19 C 8.190611 10.336743 6.483223 1.159634 9.053925 20 C 5.623902 7.852395 2.463278 5.388113 6.850121 21 C 6.506263 8.760248 3.726226 4.831171 7.694668 22 C 7.214979 9.469971 4.871033 3.508439 8.295499 23 C 7.143245 9.353073 5.080214 2.595389 8.127069 24 C 6.346001 8.504686 4.247561 3.510250 7.326876 25 C 5.535526 7.715282 2.868343 4.833078 6.648057 26 C 4.006479 4.281166 4.423663 11.317550 4.601604 27 C 4.350188 4.329976 5.192399 11.495552 4.677902 28 C 5.415338 4.865864 6.543587 12.811328 5.495171 29 C 6.108813 5.333332 7.212177 13.893692 6.176418 30 C 5.870027 5.289880 6.683884 13.756046 6.118602 31 C 4.887201 4.783426 5.352537 12.532895 5.380484 32 H 2.098875 2.150930 6.372643 9.604402 1.080691 33 H 3.231963 2.147883 6.119679 12.209881 3.147006 34 H 3.242379 4.981891 1.940938 8.135439 4.357420 35 H 5.105780 6.107510 3.316848 10.932714 6.143371 36 H 6.933423 8.957840 3.347534 7.717307 8.240983 37 H 6.869081 9.080864 4.065242 5.634843 8.084371 38 H 8.032458 10.272353 5.828231 3.489520 9.083138 39 H 6.610595 8.651904 4.887952 3.492842 7.467558 40 H 5.150309 7.212351 2.524447 5.647086 6.232744 41 H 4.139029 4.397025 4.943532 10.696295 4.476668 42 H 7.045718 6.041336 8.287058 14.896868 6.985819 43 H 6.668330 5.972342 7.441544 14.663993 6.893635 44 H 3.259713 3.972870 4.039756 10.880183 4.124338 45 H 2.514037 4.193958 2.734317 9.117742 3.749467 46 H 5.639142 6.896826 3.003305 9.653017 6.632620 47 H 6.652403 7.873251 3.486010 10.573378 7.727706 48 H 6.077917 6.861585 4.185718 11.333320 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761316 2.550057 1.564034 0.000000 15 C 5.836553 3.921454 2.559725 1.535479 0.000000 16 C 5.440356 2.967221 2.521457 1.506361 2.487617 17 C 7.216910 4.773000 4.810997 3.917132 4.685149 18 C 6.660138 4.353729 4.258100 3.669366 4.360598 19 C 10.316082 8.894112 8.894561 8.911586 9.277913 20 C 7.360548 5.317589 5.263894 4.932124 5.495781 21 C 8.329572 6.337147 6.494193 6.138181 6.787862 22 C 9.198901 7.409574 7.556990 7.334841 7.902972 23 C 9.201068 7.604559 7.592219 7.529716 7.943135 24 C 8.332471 6.780485 6.574031 6.590289 6.879212 25 C 7.369316 5.594479 5.325788 5.230662 5.568236 26 C 3.217570 2.512080 1.526222 2.538029 3.004586 27 C 3.594279 3.566212 2.532648 3.629433 3.683462 28 C 4.229613 4.701105 3.806255 4.779590 4.687568 29 C 4.541519 5.062636 4.350429 5.133928 5.129467 30 C 4.243679 4.382538 3.848957 4.427858 4.662675 31 C 3.587089 3.107756 2.563075 3.125037 3.627827 32 H 3.130627 4.458665 5.201511 6.632123 7.611735 33 H 1.080526 2.857292 3.530633 4.814836 5.834461 34 H 4.346106 2.647224 1.924676 2.497900 3.087380 35 H 4.881435 2.752512 2.166793 1.092306 2.155051 36 H 8.141640 5.731144 5.870027 4.953894 5.685146 37 H 8.568838 6.484899 6.782025 6.303496 7.067939 38 H 10.027291 8.261999 8.513463 8.264623 8.883902 39 H 8.584727 7.244450 6.919433 7.065959 7.216404 40 H 6.835225 5.128203 4.622195 4.608489 4.788891 41 H 3.891043 3.804671 2.724043 3.871311 3.833882 42 H 5.365155 6.107083 5.433258 6.185846 6.097865 43 H 4.904011 5.065637 4.698151 5.102199 5.376011 44 H 2.740758 1.090564 2.189781 2.811702 4.229960 45 H 3.310526 1.090418 2.180625 2.759280 4.195812 46 H 6.011848 4.217482 2.779031 2.168625 1.091928 47 H 6.795788 4.716812 3.511151 2.172378 1.092462 48 H 5.800203 4.242998 2.824070 2.173744 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614317 5.703156 0.000000 20 C 3.596452 2.537600 1.474764 4.228481 0.000000 21 C 4.717104 3.035204 2.503633 3.719975 1.400001 22 C 5.973019 4.411909 3.775578 2.453709 2.420791 23 C 6.316866 5.203210 4.267410 1.435756 2.792726 24 C 5.537982 4.938903 3.764605 2.454499 2.420650 25 C 4.155226 3.756303 2.486663 3.721089 1.399564 26 C 3.866600 6.243149 5.750802 10.267269 6.753488 27 C 4.883228 7.243206 6.559689 10.510815 7.371007 28 C 6.139042 8.536740 7.913702 11.847689 8.752719 29 C 6.585592 8.990665 8.553623 12.890563 9.543813 30 C 5.873349 8.211431 7.955670 12.701676 9.082107 31 C 4.526569 6.845394 6.597955 11.457351 7.748653 32 H 6.796912 7.995257 7.091488 8.860884 7.165972 33 H 5.699445 7.612984 7.191157 11.224719 8.043374 34 H 2.465343 4.208108 3.188228 7.078561 3.782472 35 H 2.119893 4.265969 4.328696 9.791869 5.699092 36 H 3.490293 1.079728 2.208208 6.610722 2.939272 37 H 4.822892 2.753915 2.728912 4.585232 2.160665 38 H 6.860236 5.078115 4.649192 2.674220 3.403876 39 H 6.179576 5.875426 4.633397 2.675619 3.403750 40 H 3.776944 4.022127 2.685674 4.594856 2.150318 41 H 4.905700 7.147542 6.289744 9.754637 6.914172 42 H 7.651002 10.058596 9.631644 13.909768 10.615944 43 H 6.516163 8.768633 8.653599 13.591660 9.855015 44 H 3.360061 5.098182 4.953639 9.792516 6.061716 45 H 2.574957 3.925648 3.505220 8.033363 4.421387 46 H 2.772042 4.808906 4.204786 8.592109 5.104851 47 H 2.697986 4.502194 4.416580 9.465952 5.610543 48 H 3.440249 5.717151 5.413433 10.251452 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413710 2.788631 2.408001 1.386174 0.000000 26 C 8.008952 9.046855 9.005000 7.912160 6.708785 27 C 8.685009 9.588946 9.348338 8.143236 7.066440 28 C 10.068233 10.972524 10.709581 9.484580 8.431883 29 C 10.821561 11.825516 11.689690 10.520356 9.386257 30 C 10.294539 11.398777 11.425346 10.350078 9.126737 31 C 8.937446 10.065881 10.152136 9.127163 7.871681 32 H 7.919983 8.351994 8.078817 7.333197 6.846661 33 H 9.042501 9.998663 10.057723 9.169803 8.123765 34 H 5.100155 5.985523 5.825321 4.715971 3.535696 35 H 6.793245 8.061653 8.386872 7.535404 6.162835 36 H 2.942317 4.261368 5.271725 5.279894 4.280028 37 H 1.084508 2.133701 3.385938 3.872477 3.401232 38 H 2.147358 1.083906 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083988 2.147858 40 H 3.394854 3.872187 3.391295 2.142976 1.083572 41 H 8.246956 9.035993 8.663396 7.405597 6.430570 42 H 11.899714 12.892607 12.728959 11.540085 10.427783 43 H 11.020187 12.176586 12.286724 11.257997 10.001979 44 H 6.998815 8.151615 8.473057 7.720490 6.495877 45 H 5.339618 6.428712 6.726395 6.025588 4.851388 46 H 6.463739 7.450402 7.320629 6.160179 4.928951 47 H 6.816335 7.972972 8.115187 7.141722 5.825899 48 H 7.845058 8.947110 8.939472 7.825717 6.543575 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442792 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384207 32 H 5.574467 5.511295 6.296703 7.067073 7.117491 33 H 3.037140 3.513563 3.888572 3.882798 3.446219 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756837 4.038616 4.997264 5.053572 4.097520 36 H 7.296602 8.318251 9.606657 10.029999 9.206158 37 H 8.305478 9.122046 10.490581 11.129277 10.477982 38 H 10.017977 10.604767 11.989105 12.811847 12.339398 39 H 8.140752 8.187738 9.476497 10.605292 10.576433 40 H 5.904415 6.147458 7.491395 8.494910 8.326443 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747715 3.986268 4.920882 4.979287 4.051871 45 H 3.461144 4.469730 5.690340 6.120151 5.428717 46 H 3.332307 3.678953 4.773036 5.479231 5.251481 47 H 4.011552 4.744163 5.669393 5.993664 5.429999 48 H 2.669584 3.206075 3.958816 4.274821 3.880790 31 32 33 34 35 31 C 0.000000 32 H 6.419428 0.000000 33 H 2.988418 4.161549 0.000000 34 H 4.435701 4.992954 4.912390 0.000000 35 H 2.821870 7.126036 4.729986 3.499234 0.000000 36 H 7.842632 8.806811 8.543796 5.247758 5.211177 37 H 9.099094 8.376500 9.216804 5.630139 6.805310 38 H 10.992059 9.096721 10.832061 7.006004 8.928827 39 H 9.429546 7.383532 9.446994 5.001387 8.073491 40 H 7.129099 6.497490 7.548148 2.760930 5.623670 41 H 3.366816 5.165705 4.088612 3.167175 4.521376 42 H 3.386801 7.828359 4.644944 6.929806 6.061186 43 H 2.135332 7.911338 3.972662 6.557250 4.570002 44 H 2.816160 5.159377 2.707790 3.629705 2.568545 45 H 4.111735 4.597304 3.801689 2.534787 3.068151 46 H 4.260606 7.379399 6.166104 2.657957 3.061180 47 H 4.436038 8.580417 6.759985 3.902104 2.514667 48 H 3.080695 7.836369 5.637024 3.751662 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336806 0.000000 38 H 4.727204 2.458532 0.000000 39 H 6.290402 4.956415 4.301633 0.000000 40 H 4.745905 4.297046 4.956070 2.473172 0.000000 41 H 8.223267 8.795601 10.074106 7.347555 5.466905 42 H 11.094006 12.212378 13.883376 11.584439 9.516812 43 H 9.714094 11.119720 13.085314 11.536928 9.243423 44 H 5.988561 7.000890 8.948050 8.245482 6.077248 45 H 4.831482 5.443147 7.240893 6.601147 4.560153 46 H 5.819971 6.901550 8.477865 6.381215 4.040703 47 H 5.394340 7.007758 8.907617 7.552450 5.154248 48 H 6.715030 8.126546 9.938013 8.087136 5.700726 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468579 5.976025 4.531998 0.000000 45 H 4.538877 7.175203 6.084293 1.772637 0.000000 46 H 3.518159 6.439721 6.086274 4.761935 4.406860 47 H 4.912597 6.913841 6.011019 4.912785 4.850460 48 H 3.563290 5.176640 4.579732 4.426499 4.754080 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729774 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5499531053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5074998564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000035 -0.000003 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 8.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000107 0.000001129 0.000001011 2 9 0.000000765 0.000001766 0.000000796 3 9 -0.000000385 -0.000000033 -0.000000727 4 8 -0.000000342 -0.000000510 0.000000230 5 7 0.000002203 0.000000673 0.000000001 6 7 0.000000974 -0.000000919 0.000000566 7 7 0.000001636 -0.000000032 -0.000000739 8 7 0.000000119 0.000000230 0.000000372 9 7 0.000000454 -0.000002503 -0.000001306 10 6 0.000000719 -0.000001983 0.000000226 11 6 0.000000913 -0.000000606 0.000001205 12 6 0.000000420 -0.000000261 0.000000269 13 6 -0.000000450 0.000001084 -0.000000461 14 6 -0.000000962 0.000000452 0.000000425 15 6 -0.000000528 0.000001303 0.000000593 16 6 0.000000270 0.000000403 -0.000000152 17 6 0.000000123 0.000000870 -0.000000076 18 6 -0.000000271 0.000000070 -0.000000193 19 6 -0.000001102 -0.000002971 -0.000002006 20 6 -0.000000101 -0.000000220 -0.000000387 21 6 -0.000000179 -0.000001023 -0.000000768 22 6 0.000000686 -0.000001334 -0.000000363 23 6 -0.000000092 -0.000001295 -0.000000806 24 6 0.000000100 -0.000001867 -0.000000693 25 6 -0.000000673 -0.000000450 -0.000000837 26 6 -0.000000375 0.000000559 0.000000185 27 6 -0.000000385 0.000000609 -0.000000188 28 6 -0.000001013 0.000000805 0.000000891 29 6 -0.000000402 0.000001106 0.000000216 30 6 -0.000000175 0.000001599 0.000000563 31 6 -0.000000447 0.000000933 0.000001176 32 1 0.000001674 -0.000001588 -0.000000247 33 1 0.000001385 0.000000108 0.000000861 34 1 -0.000000541 -0.000000286 -0.000000448 35 1 0.000000125 0.000001130 0.000000763 36 1 0.000000162 0.000000706 0.000000330 37 1 0.000000716 -0.000000569 -0.000000038 38 1 0.000000512 -0.000001326 -0.000000785 39 1 -0.000000978 -0.000001844 -0.000001347 40 1 -0.000000950 -0.000001067 -0.000000734 41 1 -0.000000635 -0.000000149 -0.000000449 42 1 -0.000000569 0.000001234 0.000000422 43 1 0.000000105 0.000001729 0.000001030 44 1 0.000001028 0.000000490 0.000000697 45 1 0.000000762 0.000000306 0.000000660 46 1 -0.000001478 0.000000552 -0.000000354 47 1 -0.000001417 0.000001515 0.000000231 48 1 -0.000001292 0.000001477 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002971 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001012 RMS 0.000000242 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -5.68D-11 DEPred=-5.25D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00253 0.00402 0.00439 0.00593 Eigenvalues --- 0.00839 0.00991 0.01253 0.01455 0.01653 Eigenvalues --- 0.01761 0.01885 0.01890 0.02043 0.02089 Eigenvalues --- 0.02108 0.02141 0.02159 0.02163 0.02193 Eigenvalues --- 0.02209 0.02222 0.02235 0.02241 0.02273 Eigenvalues --- 0.02313 0.02414 0.02490 0.02564 0.02677 Eigenvalues --- 0.02883 0.03239 0.03629 0.04177 0.04588 Eigenvalues --- 0.04885 0.05276 0.05414 0.05511 0.05597 Eigenvalues --- 0.05711 0.05951 0.06427 0.07101 0.07517 Eigenvalues --- 0.07624 0.08461 0.08745 0.09174 0.11876 Eigenvalues --- 0.14099 0.14374 0.14732 0.15051 0.15346 Eigenvalues --- 0.15690 0.15886 0.15924 0.15963 0.15984 Eigenvalues --- 0.16014 0.16069 0.16108 0.16540 0.17238 Eigenvalues --- 0.18954 0.19218 0.20328 0.20656 0.21635 Eigenvalues --- 0.21943 0.22262 0.22676 0.22993 0.23299 Eigenvalues --- 0.23851 0.23951 0.24337 0.24655 0.24831 Eigenvalues --- 0.25038 0.25564 0.26044 0.26673 0.28047 Eigenvalues --- 0.29270 0.29840 0.29960 0.30615 0.32252 Eigenvalues --- 0.32791 0.33406 0.33762 0.34252 0.34496 Eigenvalues --- 0.34620 0.34680 0.34930 0.35227 0.35464 Eigenvalues --- 0.35519 0.35551 0.35591 0.35593 0.35632 Eigenvalues --- 0.35914 0.36048 0.36269 0.37220 0.37435 Eigenvalues --- 0.37674 0.38861 0.40310 0.41345 0.42383 Eigenvalues --- 0.43371 0.43778 0.44001 0.44446 0.45765 Eigenvalues --- 0.46057 0.46641 0.47195 0.47660 0.47862 Eigenvalues --- 0.48290 0.48372 0.50060 0.50677 0.51041 Eigenvalues --- 0.52155 0.53147 0.54128 0.55563 0.59023 Eigenvalues --- 0.63485 0.66854 1.26881 Eigenvalue 1 is 1.42D-07 Eigenvector: D52 D48 D50 D7 D76 1 -0.30462 -0.23945 -0.23879 -0.22885 0.21660 D75 A85 D5 D14 D53 1 0.21634 0.19881 -0.15899 -0.15868 -0.15402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-3.29725800D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17137 0.43346 0.09941 0.28936 0.00639 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.456513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925945 6.672878 2 9 0 -2.016727 10.808399 2.836423 3 9 0 2.401821 9.484244 -0.008834 4 8 0 1.073544 8.395178 4.459973 5 7 0 1.118808 11.162721 5.088452 6 7 0 2.141140 10.899687 5.933411 7 7 0 2.716644 12.529611 4.474710 8 7 0 -0.509362 7.358217 6.484857 9 7 0 3.786682 4.284874 11.984567 10 6 0 3.070477 11.743868 5.526156 11 6 0 1.482729 12.129593 4.227292 12 6 0 -0.105869 10.394595 5.141456 13 6 0 -0.065424 9.168565 4.188088 14 6 0 -1.363911 8.315546 4.368356 15 6 0 -1.368322 7.099401 3.430985 16 6 0 -1.496644 7.856812 5.797015 17 6 0 -2.208050 7.236921 8.038221 18 6 0 -0.889389 7.009065 7.764263 19 6 0 2.996924 4.748070 11.272891 20 6 0 0.111146 6.432787 8.681739 21 6 0 -0.107167 6.404022 10.064314 22 6 0 0.833364 5.849605 10.917479 23 6 0 2.017883 5.320622 10.392518 24 6 0 2.251819 5.352568 9.013695 25 6 0 1.302046 5.905788 8.169090 26 6 0 0.056814 9.654382 2.746425 27 6 0 1.182305 9.332427 1.990220 28 6 0 1.304638 9.809482 0.695277 29 6 0 0.340824 10.608766 0.103114 30 6 0 -0.787651 10.936456 0.846319 31 6 0 -0.908126 10.458278 2.139711 32 1 0 4.035994 11.799228 6.008448 33 1 0 0.825748 12.505559 3.456214 34 1 0 0.919311 7.960264 5.317105 35 1 0 -2.220493 8.950653 4.131632 36 1 0 -2.756246 7.023401 8.943595 37 1 0 -1.010080 6.833066 10.484820 38 1 0 0.659212 5.832673 11.987168 39 1 0 3.171045 4.943691 8.610120 40 1 0 1.477378 5.927387 7.100016 41 1 0 1.958693 8.715585 2.422254 42 1 0 0.471846 10.964782 -0.911445 43 1 0 -1.573587 11.558413 0.434862 44 1 0 -0.944841 11.045784 4.893647 45 1 0 -0.215946 10.058795 6.173024 46 1 0 -0.485726 6.482546 3.612148 47 1 0 -2.261928 6.493590 3.598122 48 1 0 -1.360946 7.421095 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896695 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652296 4.243740 4.787548 0.000000 5 N 5.466620 3.876694 5.517765 2.838367 0.000000 6 N 5.978015 5.185318 6.114058 3.095698 1.352148 7 N 7.655822 5.296352 5.429138 4.448992 2.190467 8 N 2.553428 5.242803 7.427180 2.771468 4.367509 9 N 9.349801 12.646125 13.145073 8.993066 10.098452 10 C 7.255500 5.830043 6.015738 4.042055 2.082865 11 C 6.608528 3.990772 5.078126 3.763965 1.344945 12 C 4.094860 3.022546 5.800235 2.419318 1.446603 13 C 4.035066 2.885071 4.878637 1.403317 2.487915 14 C 2.848249 2.997883 5.891212 2.440475 3.845626 15 C 3.718685 3.811903 5.633276 2.949672 5.044164 16 C 1.734157 4.212773 7.180143 2.946759 4.274540 17 C 1.718465 6.312746 9.542351 4.991420 5.931360 18 C 2.540034 6.323720 8.796568 4.085675 5.333449 19 C 8.192887 11.534222 12.250012 7.963456 9.106171 20 C 3.986615 7.605363 9.491292 4.753997 6.024896 21 C 4.705209 8.676829 10.828254 6.063614 6.993385 22 C 6.079428 9.900309 11.621315 6.945287 7.892290 23 C 6.761657 10.172922 11.210320 6.748315 7.941761 24 C 6.292605 9.281448 9.924680 5.601981 7.102755 25 C 4.975590 7.967885 8.994070 4.472899 6.095839 26 C 5.262924 2.374748 3.622078 2.357029 2.981276 27 C 6.428712 3.623307 2.346590 2.643851 3.599034 28 C 7.598585 4.076004 1.343637 4.028225 4.600627 29 C 7.839992 3.615090 2.350487 4.941566 5.075994 30 C 6.918821 2.342550 3.607344 4.793812 4.656337 31 C 5.594986 1.355356 4.064570 3.683343 3.646886 32 H 8.051905 6.904992 6.651117 4.770895 3.124341 33 H 6.774452 3.368109 4.859929 4.238416 2.133846 34 H 4.139543 4.783930 5.734630 0.973454 3.216802 35 H 2.846544 2.273831 6.228480 3.356641 4.118213 36 H 2.454834 7.222925 10.621082 6.054083 6.856540 37 H 4.433098 8.678398 11.348417 6.563571 7.238706 38 H 6.778871 10.754284 12.659965 7.962208 8.730001 39 H 7.115263 9.728482 9.772138 5.791027 7.435735 40 H 4.914257 7.362831 8.002598 3.636331 5.619937 41 H 6.572546 4.511692 2.587931 2.244649 3.715170 42 H 8.874294 4.501552 2.594514 5.984734 6.037922 43 H 7.356554 2.554680 4.505875 5.763235 5.390868 44 H 4.133879 2.331836 6.137823 3.359712 2.076119 45 H 3.536110 3.864922 6.737816 2.713843 2.043653 46 H 4.210902 4.653893 5.519024 2.609270 5.163143 47 H 3.469644 4.388381 6.610953 3.934996 5.954095 48 H 4.613214 3.479325 4.914857 3.342468 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457719 6.418030 0.000000 9 N 9.114826 11.203509 7.625499 0.000000 10 C 1.319911 1.359459 5.741801 9.892453 0.000000 11 C 2.203864 1.320521 5.641902 11.270454 2.087288 12 C 2.435438 3.601308 3.344716 9.965381 3.472420 13 C 3.303311 4.372492 2.957971 9.973678 4.272761 14 C 4.627371 5.866906 2.475139 10.039004 5.723433 15 C 5.746358 6.874845 3.182913 10.375905 6.757496 16 C 4.744594 6.429257 1.302479 8.885836 6.003429 17 C 6.063129 8.060011 2.305036 7.760480 7.381455 18 C 5.260520 7.368926 1.379567 6.862786 6.565670 19 C 8.190532 10.336644 6.483223 1.159634 9.053815 20 C 5.623822 7.852323 2.463278 5.388114 6.850031 21 C 6.506170 8.760161 3.726226 4.831172 7.694560 22 C 7.214883 9.469873 4.871033 3.508439 8.295383 23 C 7.143164 9.352980 5.080214 2.595389 8.126963 24 C 6.345939 8.504611 4.247561 3.510250 7.326790 25 C 5.535465 7.715216 2.868342 4.833078 6.647979 26 C 4.006504 4.281192 4.423665 11.317544 4.601632 27 C 4.350221 4.329996 5.192399 11.495545 4.677935 28 C 5.415379 4.865899 6.543587 12.811319 5.495218 29 C 6.108857 5.333387 7.212179 13.893685 6.176475 30 C 5.870066 5.289938 6.683888 13.756040 6.118654 31 C 4.887231 4.783471 5.352540 12.532890 5.380523 32 H 2.098875 2.150929 6.372581 9.604252 1.080692 33 H 3.231962 2.147882 6.119667 12.209816 3.147004 34 H 3.242361 4.981864 1.940931 8.135438 4.357393 35 H 5.105779 6.107533 3.316849 10.932714 6.143379 36 H 6.933339 8.957779 3.347534 7.717315 8.240897 37 H 6.868983 9.080778 4.065243 5.634843 8.084261 38 H 8.032354 10.272246 5.828231 3.489521 9.083012 39 H 6.610550 8.651837 4.887952 3.492841 7.467486 40 H 5.150274 7.212307 2.524446 5.647086 6.232692 41 H 4.139059 4.397028 4.943530 10.696288 4.476691 42 H 7.045767 6.041396 8.287060 14.896860 6.985883 43 H 6.668369 5.972409 7.441549 14.663988 6.893692 44 H 3.259713 3.972873 4.039770 10.880182 4.124338 45 H 2.514034 4.193958 2.734310 9.117743 3.749464 46 H 5.639133 6.896824 3.003301 9.653011 6.632609 47 H 6.652388 7.873254 3.486016 10.573389 7.727695 48 H 6.077913 6.861595 4.185713 11.333314 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836560 3.921454 2.559724 1.535478 0.000000 16 C 5.440346 2.967214 2.521455 1.506361 2.487617 17 C 7.216874 4.772978 4.810989 3.917130 4.685155 18 C 6.660099 4.353715 4.258097 3.669366 4.360600 19 C 10.316014 8.894103 8.894560 8.911586 9.277911 20 C 7.360499 5.317577 5.263892 4.932124 5.495782 21 C 8.329512 6.337129 6.494188 6.138181 6.787866 22 C 9.198833 7.409557 7.556985 7.334841 7.902975 23 C 9.201005 7.604550 7.592219 7.529716 7.943134 24 C 8.332421 6.780485 6.574036 6.590290 6.879208 25 C 7.369272 5.594478 5.325793 5.230663 5.568233 26 C 3.217588 2.512082 1.526222 2.538031 3.004591 27 C 3.594285 3.566213 2.532647 3.629434 3.683464 28 C 4.229629 4.701105 3.806254 4.779593 4.687574 29 C 4.541553 5.062637 4.350428 5.133933 5.129478 30 C 4.243723 4.382538 3.848957 4.427865 4.662689 31 C 3.587127 3.107756 2.563075 3.125044 3.627840 32 H 3.130626 4.458665 5.201512 6.632112 7.611723 33 H 1.080525 2.857292 3.530631 4.814854 5.834478 34 H 4.346084 2.647228 1.924676 2.497890 3.087362 35 H 4.881462 2.752516 2.166793 1.092306 2.155049 36 H 8.141598 5.731118 5.870017 4.953892 5.685155 37 H 8.568778 6.484877 6.782018 6.303497 7.067946 38 H 10.027216 8.261977 8.513456 8.264622 8.883905 39 H 8.584683 7.244456 6.919441 7.065960 7.216397 40 H 6.835199 5.128214 4.622207 4.608491 4.788884 41 H 3.891035 3.804674 2.724043 3.871310 3.833877 42 H 5.365192 6.107084 5.433258 6.185851 6.097876 43 H 4.904063 5.065638 4.698152 5.102208 5.376028 44 H 2.740760 1.090564 2.189780 2.811717 4.229971 45 H 3.310525 1.090418 2.180627 2.759269 4.195803 46 H 6.011852 4.217487 2.779039 2.168628 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800215 4.242995 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614320 5.703157 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035208 2.503634 3.719976 1.400001 22 C 5.973020 4.411913 3.775580 2.453709 2.420792 23 C 6.316867 5.203213 4.267411 1.435756 2.792727 24 C 5.537983 4.938904 3.764606 2.454499 2.420651 25 C 4.155226 3.756303 2.486663 3.721089 1.399564 26 C 3.866600 6.243143 5.750800 10.267267 6.753487 27 C 4.883226 7.243201 6.559687 10.510812 7.371005 28 C 6.139042 8.536736 7.913700 11.847685 8.752717 29 C 6.585594 8.990663 8.553623 12.890560 9.543813 30 C 5.873353 8.211428 7.955671 12.701675 9.082107 31 C 4.526572 6.845390 6.597955 11.457350 7.748653 32 H 6.796869 7.995167 7.091399 8.860748 7.165863 33 H 5.699448 7.612967 7.191135 11.224664 8.043340 34 H 2.465331 4.208097 3.188222 7.078562 3.782469 35 H 2.119893 4.265966 4.328695 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822895 2.753920 2.728914 4.585232 2.160665 38 H 6.860237 5.078119 4.649193 2.674220 3.403877 39 H 6.179576 5.875427 4.633397 2.675618 3.403750 40 H 3.776943 4.022125 2.685673 4.594855 2.150318 41 H 4.905697 7.147536 6.289741 9.754634 6.914170 42 H 7.651005 10.058594 9.631644 13.909766 10.615944 43 H 6.516169 8.768631 8.653601 13.591659 9.855016 44 H 3.360075 5.098184 4.953646 9.792521 6.061723 45 H 2.574937 3.925610 3.505199 8.033367 4.421377 46 H 2.772040 4.808908 4.204785 8.592103 5.104849 47 H 2.697992 4.502212 4.416594 9.465962 5.610555 48 H 3.440249 5.717157 5.413434 10.251446 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008947 9.046850 9.004999 7.912164 6.708790 27 C 8.685004 9.588940 9.348336 8.143240 7.066444 28 C 10.068227 10.972517 10.709578 9.484583 8.431887 29 C 10.821556 11.825511 11.689689 10.520361 9.386263 30 C 10.294535 11.398772 11.425346 10.350083 9.126743 31 C 8.937442 10.065877 10.152136 9.127168 7.871686 32 H 7.919853 8.351852 8.078686 7.333090 6.846567 33 H 9.042459 9.998613 10.057674 9.169763 8.123733 34 H 5.100151 5.985520 5.825322 4.715976 3.535700 35 H 6.793246 8.061653 8.386873 7.535405 6.162836 36 H 2.942322 4.261375 5.271730 5.279897 4.280029 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246950 9.035987 8.663393 7.405600 6.430573 42 H 11.899709 12.892602 12.728957 11.540090 10.427789 43 H 11.020185 12.176582 12.286724 11.258003 10.001985 44 H 6.998818 8.151616 8.473063 7.720502 6.495890 45 H 5.339601 6.428700 6.726396 6.025600 4.851396 46 H 6.463738 7.450400 7.320624 6.160172 4.928945 47 H 6.816351 7.972987 8.115198 7.141728 5.825905 48 H 7.845059 8.947109 8.939467 7.825709 6.543569 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574498 5.511334 6.296759 7.067139 7.117549 33 H 3.037148 3.513551 3.888565 3.882816 3.446258 34 H 3.197239 3.608347 4.992933 5.876642 5.635545 35 H 2.756839 4.038617 4.997267 5.053577 4.097528 36 H 7.296595 8.318246 9.606653 10.029995 9.206153 37 H 8.305471 9.122039 10.490573 11.129271 10.477976 38 H 10.017968 10.604757 11.989094 12.811837 12.339389 39 H 8.140760 8.187745 9.476504 10.605300 10.576441 40 H 5.904427 6.147470 7.491407 8.494922 8.326455 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747704 3.986255 4.920864 4.979269 4.051855 45 H 3.461145 4.469738 5.690346 6.120152 5.428713 46 H 3.332323 3.678967 4.773054 5.479252 5.251503 47 H 4.011554 4.744163 5.669395 5.993670 5.430007 48 H 2.669584 3.206069 3.958816 4.274830 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992926 4.912370 0.000000 35 H 2.821878 7.126040 4.730025 3.499227 0.000000 36 H 7.842625 8.806709 8.543775 5.247748 5.211172 37 H 9.099088 8.376367 9.216764 5.630133 6.805311 38 H 10.992051 9.096566 10.832004 7.005999 8.928826 39 H 9.429555 7.383442 9.446958 5.001396 8.073492 40 H 7.129111 6.497427 7.548130 2.760941 5.623672 41 H 3.366817 5.165735 4.088586 3.167174 4.521374 42 H 3.386801 7.828434 4.644964 6.929805 6.061191 43 H 2.135332 7.911400 3.972715 6.557249 4.570012 44 H 2.816146 5.159377 2.707793 3.629713 2.568565 45 H 4.111729 4.597301 3.801688 2.534805 3.068137 46 H 4.260626 7.379384 6.166114 2.657943 3.061181 47 H 4.436045 8.580401 6.760004 3.902092 2.514659 48 H 3.080707 7.836368 5.637043 3.751640 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336813 0.000000 38 H 4.727210 2.458531 0.000000 39 H 6.290403 4.956415 4.301633 0.000000 40 H 4.745903 4.297046 4.956069 2.473172 0.000000 41 H 8.223261 8.795593 10.074096 7.347562 5.466916 42 H 11.094002 12.212372 13.883367 11.584447 9.516825 43 H 9.714090 11.119716 13.085307 11.536937 9.243436 44 H 5.988559 7.000890 8.948047 8.245497 6.077269 45 H 4.831439 5.443121 7.240876 6.601169 4.560175 46 H 5.819975 6.901552 8.477864 6.381204 4.040693 47 H 5.394361 7.007779 8.907635 7.552450 5.154246 48 H 6.715039 8.126551 9.938013 8.087125 5.700716 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468570 5.976007 4.531983 0.000000 45 H 4.538891 7.175205 6.084286 1.772637 0.000000 46 H 3.518167 6.439743 6.086297 4.761950 4.406860 47 H 4.912593 6.913847 6.011028 4.912797 4.850448 48 H 3.563276 5.176649 4.579751 4.426504 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507829480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083297488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000010 0.000004 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000031 0.000000916 0.000000698 2 9 0.000000265 0.000001525 0.000001160 3 9 -0.000001064 0.000000239 -0.000000254 4 8 -0.000000533 -0.000000152 -0.000000053 5 7 0.000001031 -0.000000693 0.000000039 6 7 0.000001128 -0.000000586 -0.000000006 7 7 0.000001188 -0.000001011 0.000000091 8 7 -0.000000165 0.000000224 -0.000000047 9 7 -0.000000427 -0.000003041 -0.000001814 10 6 0.000001645 -0.000001374 0.000000143 11 6 0.000000918 0.000000148 0.000000640 12 6 0.000001010 0.000000281 0.000000362 13 6 0.000000255 0.000000335 0.000000341 14 6 -0.000000252 0.000000967 0.000000359 15 6 -0.000001142 0.000000956 0.000000165 16 6 -0.000000147 0.000000739 0.000000341 17 6 0.000000115 0.000000734 0.000000456 18 6 -0.000000097 -0.000000082 -0.000000120 19 6 0.000000348 -0.000002009 -0.000001059 20 6 -0.000000140 -0.000000551 -0.000000435 21 6 0.000000218 -0.000000744 -0.000000451 22 6 -0.000000102 -0.000001268 -0.000000646 23 6 -0.000000221 -0.000001887 -0.000001129 24 6 -0.000000602 -0.000001426 -0.000001361 25 6 -0.000000457 -0.000000862 -0.000000669 26 6 -0.000000221 0.000000955 0.000000217 27 6 -0.000000532 0.000000407 0.000000043 28 6 -0.000000449 0.000000538 -0.000000240 29 6 -0.000000477 0.000001083 0.000000496 30 6 -0.000000096 0.000001351 0.000000708 31 6 0.000000232 0.000001141 0.000000618 32 1 0.000001597 -0.000001698 -0.000000220 33 1 0.000001216 0.000000124 0.000000737 34 1 -0.000000196 -0.000000152 -0.000000167 35 1 -0.000000146 0.000001421 0.000000687 36 1 0.000000183 0.000000586 0.000000456 37 1 0.000000473 -0.000000443 -0.000000006 38 1 0.000000440 -0.000001491 -0.000000587 39 1 -0.000000712 -0.000001831 -0.000001375 40 1 -0.000000711 -0.000000791 -0.000000792 41 1 -0.000000669 -0.000000031 -0.000000340 42 1 -0.000000458 0.000001200 0.000000433 43 1 0.000000049 0.000001802 0.000001087 44 1 0.000000829 0.000000598 0.000000779 45 1 0.000000823 0.000000183 0.000000492 46 1 -0.000001367 0.000000813 -0.000000228 47 1 -0.000001338 0.000001462 0.000000241 48 1 -0.000001213 0.000001398 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000000854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000597 RMS 0.000000128 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -9.23D-11 DEPred=-7.46D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00064 0.00138 0.00182 Eigenvalues --- 0.00305 0.00494 0.00631 0.00876 0.01065 Eigenvalues --- 0.01173 0.01269 0.01544 0.01585 0.01874 Eigenvalues --- 0.01927 0.02053 0.02109 0.02132 0.02151 Eigenvalues --- 0.02176 0.02189 0.02204 0.02216 0.02240 Eigenvalues --- 0.02251 0.02261 0.02342 0.02424 0.02527 Eigenvalues --- 0.02606 0.03017 0.03121 0.03435 0.03608 Eigenvalues --- 0.03898 0.04209 0.04619 0.05066 0.05136 Eigenvalues --- 0.05489 0.05703 0.05807 0.06540 0.06688 Eigenvalues --- 0.07498 0.07985 0.08867 0.09150 0.09835 Eigenvalues --- 0.11165 0.11911 0.13206 0.13444 0.14190 Eigenvalues --- 0.15118 0.15459 0.15690 0.15847 0.15936 Eigenvalues --- 0.15945 0.15983 0.16015 0.16036 0.16330 Eigenvalues --- 0.16531 0.17489 0.18264 0.19098 0.20349 Eigenvalues --- 0.20915 0.21447 0.21935 0.22201 0.22884 Eigenvalues --- 0.23232 0.23339 0.23811 0.24462 0.24564 Eigenvalues --- 0.24684 0.24883 0.25190 0.25569 0.26290 Eigenvalues --- 0.26484 0.27959 0.28870 0.29797 0.30642 Eigenvalues --- 0.31559 0.32565 0.32703 0.34023 0.34038 Eigenvalues --- 0.34487 0.34599 0.34680 0.34879 0.35233 Eigenvalues --- 0.35376 0.35504 0.35518 0.35548 0.35585 Eigenvalues --- 0.35654 0.35819 0.36031 0.36428 0.36662 Eigenvalues --- 0.37334 0.38886 0.39561 0.39819 0.40803 Eigenvalues --- 0.42245 0.43389 0.43810 0.44084 0.45173 Eigenvalues --- 0.45849 0.46302 0.46842 0.47289 0.47609 Eigenvalues --- 0.48018 0.48511 0.49397 0.50531 0.51102 Eigenvalues --- 0.52155 0.53545 0.54246 0.56104 0.59043 Eigenvalues --- 0.61675 0.66453 1.22470 Eigenvalue 1 is 1.63D-13 Eigenvector: D13 D63 D14 D15 D16 1 0.22179 0.21491 0.20704 0.20496 0.19942 D61 D58 D60 D55 D57 1 0.19167 0.19018 0.18652 0.18520 0.18503 Eigenvalue 2 is 1.35D-06 Eigenvector: D33 D34 D36 D30 D18 1 0.24187 0.21950 0.21489 0.20696 -0.20581 D35 D37 D15 D31 D17 1 0.19905 0.19252 -0.18646 0.18459 -0.18030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-1.01769053D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32976 0.21854 0.41038 -0.10944 0.15077 Iteration 1 RMS(Cart)= 0.00008667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56124 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53912 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65190 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00002 0.00002 2.73370 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 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-3.13974 0.00000 0.00000 0.00001 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-4.074451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991748 7.925823 6.672830 2 9 0 -2.016713 10.808448 2.836470 3 9 0 2.401729 9.484231 -0.008919 4 8 0 1.073575 8.395175 4.459912 5 7 0 1.118840 11.162757 5.088430 6 7 0 2.141230 10.899701 5.933320 7 7 0 2.716653 12.529644 4.474602 8 7 0 -0.509306 7.358237 6.484880 9 7 0 3.786574 4.284842 11.984733 10 6 0 3.070545 11.743881 5.526011 11 6 0 1.482723 12.129622 4.227253 12 6 0 -0.105822 10.394592 5.141464 13 6 0 -0.065401 9.168577 4.188069 14 6 0 -1.363877 8.315554 4.368364 15 6 0 -1.368316 7.099421 3.430978 16 6 0 -1.496592 7.856796 5.797019 17 6 0 -2.208043 7.236807 8.038176 18 6 0 -0.889358 7.009030 7.764265 19 6 0 2.996837 4.748036 11.273033 20 6 0 0.111170 6.432782 8.681770 21 6 0 -0.107217 6.403962 10.064331 22 6 0 0.833287 5.849554 10.917530 23 6 0 2.017845 5.320614 10.392614 24 6 0 2.251859 5.352608 9.013803 25 6 0 1.302115 5.905839 8.169168 26 6 0 0.056804 9.654399 2.746410 27 6 0 1.182261 9.332416 1.990165 28 6 0 1.304570 9.809493 0.695232 29 6 0 0.340768 10.608818 0.103104 30 6 0 -0.787677 10.936525 0.846345 31 6 0 -0.908136 10.458323 2.139732 32 1 0 4.036093 11.799235 6.008244 33 1 0 0.825692 12.505610 3.456228 34 1 0 0.919350 7.960269 5.317049 35 1 0 -2.220469 8.950660 4.131671 36 1 0 -2.756257 7.023253 8.943531 37 1 0 -1.010166 6.832956 10.484810 38 1 0 0.659075 5.832584 11.987209 39 1 0 3.171109 4.943757 8.610259 40 1 0 1.477502 5.927458 7.100103 41 1 0 1.958638 8.715530 2.422155 42 1 0 0.471762 10.964845 -0.911454 43 1 0 -1.573607 11.558507 0.434913 44 1 0 -0.944816 11.045774 4.893713 45 1 0 -0.215836 10.058773 6.173032 46 1 0 -0.485755 6.482520 3.612154 47 1 0 -2.261953 6.493645 3.598085 48 1 0 -1.360904 7.421122 2.387164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896721 0.000000 3 F 8.727199 5.419633 0.000000 4 O 4.652327 4.243741 4.787535 0.000000 5 N 5.466718 3.876668 5.517809 2.838414 0.000000 6 N 5.978151 5.185296 6.114050 3.095718 1.352153 7 N 7.655927 5.296296 5.429151 4.449018 2.190473 8 N 2.553429 5.242817 7.427207 2.771507 4.367529 9 N 9.349798 12.646197 13.145308 8.993227 10.098590 10 C 7.255630 5.829997 6.015711 4.042065 2.082867 11 C 6.608605 3.990718 5.078171 3.763992 1.344940 12 C 4.094932 3.022545 5.800260 2.419331 1.446613 13 C 4.035094 2.885068 4.878634 1.403324 2.487938 14 C 2.848230 2.997902 5.891197 2.440470 3.845640 15 C 3.718613 3.811921 5.633245 2.949664 5.044184 16 C 1.734157 4.212793 7.180137 2.946772 4.274572 17 C 1.718461 6.312763 9.542361 4.991473 5.931462 18 C 2.540036 6.323739 8.796606 4.085738 5.333517 19 C 8.192885 11.534291 12.250230 7.963615 9.106307 20 C 3.986617 7.605385 9.491369 4.754082 6.024961 21 C 4.705196 8.676846 10.828353 6.063721 6.993493 22 C 6.079414 9.900337 11.621453 6.945412 7.892406 23 C 6.761652 10.172969 11.210484 6.748446 7.941864 24 C 6.292616 9.281505 9.924832 5.602097 7.102825 25 C 4.975604 7.967928 8.994173 4.472986 6.095878 26 C 5.262929 2.374745 3.622081 2.357023 2.981295 27 C 6.428702 3.623306 2.346590 2.643839 3.599086 28 C 7.598568 4.075995 1.343645 4.028210 4.600653 29 C 7.839989 3.615088 2.350490 4.941558 5.075994 30 C 6.918828 2.342548 3.607345 4.793807 4.656315 31 C 5.594995 1.355351 4.064574 3.683341 3.646873 32 H 8.052053 6.904946 6.651063 4.770899 3.124344 33 H 6.774498 3.368045 4.860027 4.238456 2.133840 34 H 4.139568 4.783917 5.734618 0.973453 3.216830 35 H 2.846516 2.273860 6.228475 3.356640 4.118221 36 H 2.454826 7.222937 10.621092 6.054141 6.856652 37 H 4.433082 8.678408 11.348507 6.563680 7.238837 38 H 6.778849 10.754306 12.660113 7.962341 8.730136 39 H 7.115277 9.728553 9.772312 5.791141 7.435795 40 H 4.914288 7.362892 8.002689 3.636398 5.619949 41 H 6.572534 4.511694 2.587924 2.244642 3.715266 42 H 8.874284 4.501545 2.594525 5.984727 6.037921 43 H 7.356570 2.554683 4.505874 5.763233 5.390835 44 H 4.133919 2.331852 6.137880 3.359727 2.076121 45 H 3.536236 3.864947 6.737823 2.713838 2.043649 46 H 4.210803 4.653941 5.519058 2.609301 5.163210 47 H 3.469552 4.388362 6.610901 3.935010 5.954116 48 H 4.613167 3.479359 4.914778 3.342417 5.238875 6 7 8 9 10 6 N 0.000000 7 N 2.261788 0.000000 8 N 4.457749 6.418059 0.000000 9 N 9.114994 11.203730 7.625531 0.000000 10 C 1.319912 1.359458 5.741832 9.892676 0.000000 11 C 2.203861 1.320524 5.641913 11.270617 2.087283 12 C 2.435449 3.601322 3.344700 9.965446 3.472430 13 C 3.303318 4.372494 2.957994 9.973793 4.272756 14 C 4.627383 5.866905 2.475154 10.039067 5.723432 15 C 5.746369 6.874842 3.182955 10.376005 6.757489 16 C 4.744639 6.429288 1.302478 8.885860 6.003468 17 C 6.063281 8.060138 2.305033 7.760466 7.381611 18 C 5.260622 7.369015 1.379569 6.862791 6.565777 19 C 8.190701 10.336856 6.483255 1.159634 9.054034 20 C 5.623921 7.852422 2.463287 5.388117 6.850145 21 C 6.506338 8.760325 3.726229 4.831172 7.694755 22 C 7.215057 9.470058 4.871043 3.508440 8.295594 23 C 7.143300 9.353144 5.080234 2.595394 8.127136 24 C 6.346011 8.504718 4.247591 3.510256 7.326889 25 C 5.535503 7.715279 2.868368 4.833084 6.648034 26 C 4.006495 4.281177 4.423686 11.317682 4.601603 27 C 4.350227 4.330018 5.192422 11.495731 4.677926 28 C 5.415359 4.865885 6.543610 12.811516 5.495176 29 C 6.108821 5.333329 7.212210 13.893860 6.176405 30 C 5.870022 5.289859 6.683915 13.756175 6.118577 31 C 4.887204 4.783419 5.352561 12.533005 5.380470 32 H 2.098877 2.150924 6.372621 9.604519 1.080692 33 H 3.231960 2.147882 6.119674 12.209965 3.146999 34 H 3.242382 4.981888 1.940961 8.135586 4.357411 35 H 5.105792 6.107529 3.316848 10.932749 6.143379 36 H 6.933513 8.957925 3.347531 7.717282 8.241080 37 H 6.869189 9.080971 4.065245 5.634835 8.084495 38 H 8.032561 10.272463 5.828237 3.489522 9.083264 39 H 6.610592 8.651929 4.887986 3.492856 7.467555 40 H 5.150254 7.212324 2.524487 5.647089 6.232682 41 H 4.139109 4.397112 4.943554 10.696506 4.476737 42 H 7.045729 6.041335 8.287091 14.897049 6.985809 43 H 6.668321 5.972313 7.441579 14.664108 6.893605 44 H 3.259723 3.972893 4.039730 10.880203 4.124352 45 H 2.514036 4.193967 2.734277 9.117754 3.749470 46 H 5.639179 6.896879 3.003330 9.653117 6.632649 47 H 6.652418 7.873251 3.486098 10.573522 7.727704 48 H 6.077884 6.861550 4.185744 11.333407 6.940919 11 12 13 14 15 11 C 0.000000 12 C 2.523804 0.000000 13 C 3.341559 1.553612 0.000000 14 C 4.761320 2.550056 1.564032 0.000000 15 C 5.836557 3.921455 2.559722 1.535478 0.000000 16 C 5.440361 2.967222 2.521468 1.506362 2.487614 17 C 7.216961 4.773036 4.811026 3.917120 4.685114 18 C 6.660157 4.353739 4.258137 3.669375 4.360614 19 C 10.316171 8.894168 8.894673 8.911647 9.278006 20 C 7.360562 5.317593 5.263944 4.932146 5.495827 21 C 8.329620 6.337172 6.494252 6.138193 6.787887 22 C 9.198958 7.409604 7.557063 7.334866 7.903018 23 C 9.201121 7.604590 7.592306 7.529760 7.943212 24 C 8.332500 6.780507 6.574118 6.590349 6.879314 25 C 7.369314 5.594478 5.325853 5.230712 5.568329 26 C 3.217588 2.512094 1.526216 2.538026 3.004582 27 C 3.594330 3.566240 2.532644 3.629416 3.683429 28 C 4.229647 4.701120 3.806245 4.779578 4.687549 29 C 4.541532 5.062649 4.350426 5.133938 5.129481 30 C 4.243670 4.382541 3.848953 4.427879 4.662706 31 C 3.587087 3.107760 2.563071 3.125054 3.627851 32 H 3.130620 4.458676 5.201505 6.632113 7.611714 33 H 1.080526 2.857295 3.530641 4.814850 5.834483 34 H 4.346097 2.647214 1.924666 2.497870 3.087351 35 H 4.881451 2.752518 2.166791 1.092306 2.155045 36 H 8.141698 5.731182 5.870055 4.953879 5.685106 37 H 8.568908 6.484938 6.782083 6.303500 7.067943 38 H 10.027363 8.262034 8.513537 8.264640 8.883934 39 H 8.584757 7.244476 6.919528 7.066030 7.216524 40 H 6.835213 5.128203 4.622266 4.608561 4.789015 41 H 3.891131 3.804720 2.724048 3.871281 3.833817 42 H 5.365171 6.107095 5.433254 6.185855 6.097877 43 H 4.903995 5.065640 4.698151 5.102232 5.376057 44 H 2.740773 1.090564 2.189789 2.811709 4.229970 45 H 3.310525 1.090417 2.180632 2.759282 4.195812 46 H 6.011906 4.217517 2.779078 2.168632 1.091927 47 H 6.795785 4.716811 3.511151 2.172377 1.092463 48 H 5.800183 4.242986 2.824037 2.173746 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431735 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735763 6.614307 5.703162 0.000000 20 C 3.596457 2.537601 1.474766 4.228485 0.000000 21 C 4.717101 3.035194 2.503629 3.719974 1.399999 22 C 5.973022 4.411897 3.775576 2.453706 2.420791 23 C 6.316881 5.203201 4.267411 1.435761 2.792725 24 C 5.538009 4.938904 3.764615 2.454510 2.420655 25 C 4.155249 3.756307 2.486672 3.721097 1.399565 26 C 3.866604 6.243162 5.750832 10.267399 6.753538 27 C 4.883221 7.243216 6.559723 10.510988 7.371072 28 C 6.139036 8.536744 7.913732 11.847869 8.752781 29 C 6.585604 8.990676 8.553659 12.890724 9.543873 30 C 5.873369 8.211442 7.955701 12.701801 9.082154 31 C 4.526585 6.845405 6.597981 11.457460 7.748692 32 H 6.796915 7.995349 7.091527 8.861008 7.166002 33 H 5.699454 7.613020 7.191173 11.224806 8.043387 34 H 2.465331 4.208149 3.188283 7.078710 3.782555 35 H 2.119887 4.265938 4.328686 9.791904 5.699092 36 H 3.490285 1.079728 2.208208 6.610695 2.939271 37 H 4.822887 2.753910 2.728911 4.585222 2.160667 38 H 6.860232 5.078097 4.649185 2.674216 3.403875 39 H 6.179608 5.875426 4.633407 2.675638 3.403754 40 H 3.776984 4.022141 2.685691 4.594862 2.150322 41 H 4.905685 7.147555 6.289783 9.754840 6.914251 42 H 7.651013 10.058603 9.631678 13.909940 10.616006 43 H 6.516193 8.768649 8.653631 13.591773 9.855059 44 H 3.360060 5.098198 4.953630 9.792541 6.061698 45 H 2.574962 3.925703 3.505223 8.033381 4.421370 46 H 2.772014 4.808835 4.204776 8.592203 5.104881 47 H 2.698012 4.502178 4.416639 9.466090 5.610640 48 H 3.440252 5.717128 5.413446 10.251535 6.539564 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407758 1.399461 0.000000 24 C 2.788224 2.425588 1.398894 0.000000 25 C 2.413708 2.788631 2.408001 1.386176 0.000000 26 C 8.009008 9.046931 9.005099 7.912261 6.708860 27 C 8.685088 9.589054 9.348471 8.143366 7.066532 28 C 10.068307 10.972630 10.709716 9.484715 8.431978 29 C 10.821624 11.825607 11.689812 10.520483 9.386351 30 C 10.294582 11.398840 11.425439 10.350182 9.126816 31 C 8.937482 10.065935 10.152216 9.127253 7.871749 32 H 7.920091 8.352111 8.078896 7.333204 6.846630 33 H 9.042536 9.998708 10.057775 9.169844 8.123778 34 H 5.100257 5.985642 5.825447 4.716086 3.535785 35 H 6.793229 8.061648 8.386891 7.535443 6.162866 36 H 2.942300 4.261346 5.271705 5.279888 4.280028 37 H 1.084507 2.133693 3.385931 3.872479 3.401233 38 H 2.147355 1.083906 2.156642 3.407122 3.872506 39 H 3.872202 3.407254 2.156114 1.083987 2.147860 40 H 3.394854 3.872187 3.391291 2.142972 1.083572 41 H 8.247058 9.036129 8.663555 7.405744 6.430672 42 H 11.899779 12.892702 12.729087 11.540220 10.427882 43 H 11.020223 12.176639 12.286807 11.258096 10.002056 44 H 6.998806 8.151609 8.473059 7.720493 6.495864 45 H 5.339630 6.428721 6.726392 6.025570 4.851350 46 H 6.463749 7.450439 7.320702 6.160280 4.929039 47 H 6.816398 7.973058 8.115313 7.141881 5.826054 48 H 7.845078 8.947148 8.939537 7.825801 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405890 1.385429 0.000000 29 C 2.824645 2.428644 1.385081 0.000000 30 C 2.442794 2.786063 2.381288 1.390391 0.000000 31 C 1.394799 2.379033 2.720961 2.393797 1.384210 32 H 5.574462 5.511308 6.296697 7.067050 7.117459 33 H 3.037176 3.513637 3.888634 3.882836 3.446227 34 H 3.197224 3.608333 4.992917 5.876631 5.635533 35 H 2.756840 4.038609 4.997260 5.053590 4.097550 36 H 7.296612 8.318261 9.606659 10.030004 9.206162 37 H 8.305527 9.122117 10.490644 11.129329 10.478014 38 H 10.018052 10.604878 11.989213 12.811935 12.339455 39 H 8.140870 8.187887 9.476656 10.605443 10.576560 40 H 5.904499 6.147550 7.491494 8.495016 8.326540 41 H 2.145597 1.081630 2.146351 3.402945 3.867588 42 H 3.907612 3.404266 2.147055 1.083163 2.162601 43 H 3.409822 3.868992 3.377975 2.162600 1.083431 44 H 2.747740 3.986307 4.920911 4.979316 4.051890 45 H 3.461154 4.469748 5.690348 6.120162 5.428724 46 H 3.332371 3.678999 4.773096 5.479316 5.251572 47 H 4.011527 4.744116 5.669346 5.993637 5.429985 48 H 2.669547 3.205986 3.958750 4.274813 3.880821 31 32 33 34 35 31 C 0.000000 32 H 6.419411 0.000000 33 H 2.988429 4.161541 0.000000 34 H 4.435687 4.992946 4.912388 0.000000 35 H 2.821894 7.126042 4.730010 3.499208 0.000000 36 H 7.842636 8.806926 8.543834 5.247805 5.211138 37 H 9.099122 8.376652 9.216850 5.630241 6.805283 38 H 10.992107 9.096879 10.832113 7.006128 8.928810 39 H 9.429656 7.383513 9.447044 5.001500 8.073546 40 H 7.129186 6.497408 7.548163 2.761003 5.623729 41 H 3.366821 5.165761 4.088714 3.167167 4.521357 42 H 3.386800 7.828338 4.644983 6.929795 6.061201 43 H 2.135336 7.911302 3.972654 6.557240 4.570045 44 H 2.816178 5.159393 2.707800 3.629693 2.568560 45 H 4.111743 4.597311 3.801686 2.534773 3.068163 46 H 4.260685 7.379418 6.166183 2.657955 3.061183 47 H 4.436021 8.580416 6.759985 3.902116 2.514628 48 H 3.080716 7.836305 5.637031 3.751595 2.474196 36 37 38 39 40 36 H 0.000000 37 H 2.336790 0.000000 38 H 4.727173 2.458518 0.000000 39 H 6.290393 4.956418 4.301642 0.000000 40 H 4.745915 4.297052 4.956070 2.473165 0.000000 41 H 8.223283 8.795697 10.074250 7.347720 5.466995 42 H 11.094007 12.212429 13.883468 11.584602 9.516923 43 H 9.714101 11.119744 13.085358 11.537050 9.243524 44 H 5.988575 7.000891 8.948045 8.245494 6.077248 45 H 4.831541 5.443187 7.240911 6.601126 4.560111 46 H 5.819893 6.901537 8.477889 6.381340 4.040825 47 H 5.394313 7.007787 8.907683 7.552629 5.154438 48 H 6.715003 8.126551 9.938040 8.087237 5.700823 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950596 2.519657 0.000000 44 H 4.468633 5.976052 4.532015 0.000000 45 H 4.538911 7.175214 6.084303 1.772637 0.000000 46 H 3.518165 6.439806 6.086371 4.761976 4.406874 47 H 4.912532 6.913809 6.011015 4.912777 4.850473 48 H 3.563155 5.176632 4.579790 4.426514 4.754070 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774108 1.771562 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322682 0.0729762 0.0655144 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5421063983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4996533799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000029 -0.000026 0.000020 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3520 3442. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000353 0.000001299 0.000000525 2 9 -0.000002082 0.000002572 0.000003453 3 9 -0.000005111 0.000001159 0.000002238 4 8 -0.000004902 0.000002286 0.000002450 5 7 0.000001515 -0.000009360 0.000000031 6 7 0.000000015 0.000000537 -0.000001488 7 7 -0.000002416 -0.000005323 -0.000000979 8 7 0.000001457 0.000000153 -0.000001606 9 7 -0.000000256 -0.000004453 -0.000000558 10 6 0.000002188 -0.000000815 0.000002725 11 6 0.000000243 0.000007305 -0.000001401 12 6 0.000006780 0.000003392 -0.000000371 13 6 0.000003635 -0.000001617 0.000003614 14 6 -0.000000858 0.000000768 -0.000000265 15 6 -0.000002423 -0.000000942 -0.000000642 16 6 -0.000002023 0.000000899 -0.000000461 17 6 -0.000000347 0.000001040 0.000003762 18 6 0.000000758 0.000000778 -0.000001787 19 6 -0.000000587 0.000002123 -0.000005753 20 6 -0.000001171 -0.000001659 -0.000002318 21 6 0.000000406 0.000000820 0.000001103 22 6 0.000000961 -0.000002698 -0.000001458 23 6 0.000001823 -0.000004673 0.000001016 24 6 -0.000002861 -0.000000380 0.000001078 25 6 -0.000000616 -0.000002428 -0.000000380 26 6 -0.000000891 0.000003103 -0.000002281 27 6 -0.000002381 0.000001106 0.000001787 28 6 0.000005409 -0.000000414 -0.000006527 29 6 -0.000001829 0.000000873 0.000002245 30 6 -0.000001284 0.000000612 0.000000978 31 6 0.000004191 0.000000702 -0.000001663 32 1 0.000001437 -0.000002229 0.000000195 33 1 0.000001618 -0.000000324 0.000000272 34 1 0.000002163 -0.000001270 0.000000872 35 1 0.000000229 0.000001877 0.000000209 36 1 0.000000302 -0.000000164 0.000000539 37 1 -0.000000176 0.000000185 -0.000000738 38 1 0.000000842 -0.000001681 -0.000000790 39 1 -0.000000762 -0.000001619 -0.000000779 40 1 -0.000001209 0.000000373 -0.000001317 41 1 -0.000000223 0.000000637 0.000000419 42 1 0.000000822 0.000001195 0.000000221 43 1 -0.000000144 0.000001694 0.000001751 44 1 0.000000261 0.000000264 0.000000121 45 1 -0.000000258 -0.000000844 0.000000703 46 1 -0.000000774 0.000001263 -0.000000308 47 1 -0.000000831 0.000002018 0.000000721 48 1 -0.000000995 0.000001858 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009360 RMS 0.000002239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006481 RMS 0.000001326 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= 1.33D-09 DEPred=-4.07D-11 R=-3.27D+01 Trust test=-3.27D+01 RLast= 3.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00068 0.00147 0.00203 Eigenvalues --- 0.00414 0.00471 0.00613 0.00767 0.01044 Eigenvalues --- 0.01223 0.01351 0.01605 0.01790 0.01818 Eigenvalues --- 0.01923 0.01977 0.02098 0.02118 0.02137 Eigenvalues --- 0.02149 0.02174 0.02180 0.02214 0.02223 Eigenvalues --- 0.02231 0.02239 0.02303 0.02354 0.02453 Eigenvalues --- 0.02597 0.02784 0.03165 0.03322 0.03938 Eigenvalues --- 0.04130 0.04662 0.05068 0.05222 0.05334 Eigenvalues --- 0.05556 0.05735 0.05777 0.06271 0.06618 Eigenvalues --- 0.07222 0.07858 0.08144 0.08615 0.09725 Eigenvalues --- 0.09739 0.12205 0.13045 0.13912 0.14606 Eigenvalues --- 0.15208 0.15480 0.15746 0.15840 0.15941 Eigenvalues --- 0.15977 0.16010 0.16014 0.16152 0.16338 Eigenvalues --- 0.16702 0.17323 0.18259 0.19269 0.20366 Eigenvalues --- 0.20706 0.21194 0.21877 0.21989 0.22572 Eigenvalues --- 0.22818 0.23480 0.23552 0.24028 0.24499 Eigenvalues --- 0.24745 0.24933 0.25077 0.25328 0.25756 Eigenvalues --- 0.26540 0.27412 0.28518 0.29753 0.30506 Eigenvalues --- 0.32102 0.32317 0.33038 0.33398 0.34096 Eigenvalues --- 0.34231 0.34561 0.34654 0.34719 0.34871 Eigenvalues --- 0.35185 0.35407 0.35462 0.35507 0.35548 Eigenvalues --- 0.35608 0.35670 0.35768 0.36122 0.36453 Eigenvalues --- 0.36939 0.38023 0.39096 0.40474 0.41317 Eigenvalues --- 0.41575 0.42398 0.43494 0.43703 0.44436 Eigenvalues --- 0.45486 0.46161 0.46594 0.46976 0.47537 Eigenvalues --- 0.47820 0.48005 0.48691 0.49346 0.50253 Eigenvalues --- 0.51355 0.53148 0.53446 0.55577 0.59309 Eigenvalues --- 0.62157 0.65569 1.22532 Eigenvalue 1 is 1.20D-09 Eigenvector: D15 D18 D16 D19 D76 1 0.30910 0.28906 0.28466 0.26462 -0.26119 D14 D17 D75 D6 D7 1 0.25440 0.23436 -0.21270 -0.21206 -0.17286 Eigenvalue 2 is 2.21D-06 Eigenvector: D74 D73 D33 D13 D34 1 -0.32030 -0.30739 0.21529 -0.19806 0.18032 D30 D15 D14 D76 D35 1 0.17400 -0.16040 -0.16004 -0.15922 0.14824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-8.74656468D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01116 0.33942 0.22289 0.36776 0.05876 Iteration 1 RMS(Cart)= 0.00016669 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27709 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56124 0.00000 0.00001 0.00000 0.00001 2.56126 R4 2.53912 0.00000 -0.00001 -0.00001 -0.00002 2.53910 R5 2.65190 0.00000 -0.00001 -0.00001 -0.00002 2.65187 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 -0.00001 -0.00001 -0.00002 2.55518 R8 2.54157 0.00000 0.00001 0.00001 0.00002 2.54158 R9 2.73370 -0.00001 -0.00002 0.00000 -0.00002 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49543 0.00000 -0.00001 -0.00001 -0.00001 2.49541 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00001 0.00000 2.93591 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00000 2.95559 R22 2.88413 0.00000 0.00001 0.00002 0.00003 2.88416 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78691 R32 2.71319 0.00000 -0.00001 -0.00001 -0.00001 2.71318 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 -0.00001 0.00000 2.61838 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00001 0.00000 2.63579 R45 2.61808 0.00000 0.00001 0.00000 0.00001 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86315 0.00000 0.00002 -0.00002 0.00000 1.86315 A3 1.91280 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78547 0.00000 0.00001 -0.00001 0.00000 1.78546 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 -0.00001 0.00001 0.00001 2.00982 A10 2.12248 0.00000 0.00000 -0.00001 -0.00001 2.12247 A11 2.15087 0.00000 0.00001 -0.00001 0.00000 2.15087 A12 1.92906 0.00000 -0.00001 0.00001 0.00000 1.92906 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00001 -0.00001 0.00000 2.20986 A15 1.95467 0.00000 -0.00001 0.00002 0.00001 1.95468 A16 1.90275 0.00000 0.00001 0.00000 0.00001 1.90276 A17 1.85837 0.00000 0.00002 0.00001 0.00002 1.85840 A18 1.93029 0.00000 -0.00001 -0.00003 -0.00003 1.93026 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89778 0.00000 0.00000 -0.00002 -0.00002 1.89776 A21 1.91469 0.00000 0.00000 0.00002 0.00002 1.91471 A22 1.92934 0.00000 0.00001 -0.00002 -0.00001 1.92933 A23 1.86860 0.00000 0.00001 0.00001 0.00002 1.86862 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90768 0.00000 -0.00002 0.00000 -0.00002 1.90766 A26 1.92727 0.00000 0.00000 0.00000 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92685 0.00000 -0.00002 -0.00001 -0.00003 1.92682 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A31 1.90282 0.00000 0.00001 0.00000 0.00001 1.90283 A32 1.88967 0.00000 0.00001 -0.00001 0.00000 1.88967 A33 1.92179 0.00000 -0.00001 -0.00002 -0.00002 1.92177 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92642 A35 1.92848 0.00000 -0.00001 0.00001 0.00000 1.92848 A36 1.89917 0.00000 0.00001 0.00000 0.00001 1.89918 A37 1.89597 0.00000 0.00000 -0.00001 -0.00001 1.89596 A38 1.89129 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14459 0.00001 0.00003 0.00000 0.00002 2.14461 A41 2.15396 -0.00001 -0.00002 0.00000 -0.00002 2.15393 A42 1.92603 0.00000 -0.00001 0.00000 -0.00001 1.92602 A43 2.11058 0.00000 0.00001 0.00001 0.00001 2.11060 A44 2.24634 0.00000 0.00000 -0.00001 -0.00001 2.24633 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08170 0.00000 -0.00001 0.00001 0.00000 2.08170 A47 2.20850 0.00000 0.00000 -0.00001 -0.00001 2.20850 A48 2.11367 0.00000 0.00001 -0.00001 0.00000 2.11367 A49 2.09042 0.00000 -0.00001 0.00001 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09974 0.00000 -0.00001 0.00000 -0.00001 2.09973 A53 2.07679 0.00000 0.00001 0.00000 0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09195 0.00000 0.00001 0.00000 0.00001 2.09196 A58 2.09377 0.00000 -0.00001 0.00000 -0.00001 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00001 0.00000 0.00001 2.08874 A61 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 -0.00001 2.10611 A64 2.08469 0.00000 -0.00001 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08829 0.00000 -0.00001 -0.00001 -0.00001 2.08827 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00001 2.06981 A73 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A74 2.13752 0.00000 -0.00001 0.00000 -0.00001 2.13752 A75 2.06263 0.00000 0.00001 0.00000 0.00001 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00002 2.10128 A77 2.11926 0.00000 0.00001 0.00000 0.00001 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11888 0.00000 0.00001 0.00001 0.00001 2.11890 A80 2.08292 0.00000 0.00000 0.00000 -0.00001 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00001 2.14759 A84 3.14083 0.00000 -0.00001 -0.00001 -0.00002 3.14081 A85 3.14270 0.00000 0.00004 0.00003 0.00006 3.14276 D1 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D2 3.12820 0.00000 0.00003 0.00002 0.00005 3.12824 D3 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D4 -3.11213 0.00000 0.00002 0.00000 0.00002 -3.11211 D5 1.24438 0.00000 0.00002 -0.00010 -0.00008 1.24430 D6 -0.87054 0.00000 0.00001 -0.00009 -0.00008 -0.87062 D7 -2.97055 0.00000 0.00000 -0.00008 -0.00008 -2.97063 D8 0.00568 0.00000 -0.00002 -0.00002 -0.00004 0.00565 D9 3.08515 0.00000 0.00005 0.00005 0.00010 3.08525 D10 -0.00704 0.00000 0.00003 0.00001 0.00004 -0.00700 D11 3.14066 0.00000 -0.00001 -0.00001 -0.00002 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-0.00007 -0.03127 D49 -3.13940 0.00000 -0.00002 -0.00005 -0.00007 -3.13947 D50 2.04160 0.00000 -0.00003 -0.00001 -0.00004 2.04156 D51 -1.06660 0.00000 -0.00003 -0.00002 -0.00005 -1.06665 D52 -2.13253 0.00000 -0.00004 -0.00003 -0.00007 -2.13260 D53 1.04246 0.00000 -0.00003 -0.00004 -0.00007 1.04238 D54 1.00493 0.00000 -0.00008 -0.00002 -0.00010 1.00483 D55 3.10205 0.00000 -0.00007 -0.00002 -0.00009 3.10196 D56 -1.08953 0.00000 -0.00007 -0.00001 -0.00007 -1.08960 D57 -1.13358 0.00000 -0.00006 -0.00001 -0.00007 -1.13365 D58 0.96353 0.00000 -0.00005 -0.00001 -0.00006 0.96347 D59 3.05514 0.00000 -0.00005 0.00000 -0.00005 3.05510 D60 3.08280 0.00000 -0.00008 0.00000 -0.00008 3.08272 D61 -1.10327 0.00000 -0.00007 0.00000 -0.00007 -1.10334 D62 0.98834 0.00000 -0.00007 0.00001 -0.00006 0.98829 D63 2.36789 0.00000 -0.00008 0.00003 -0.00005 2.36784 D64 -0.78831 0.00000 -0.00005 0.00007 0.00002 -0.78829 D65 -1.76702 0.00000 -0.00009 0.00003 -0.00006 -1.76708 D66 1.35996 0.00000 -0.00006 0.00006 0.00001 1.35997 D67 0.30790 0.00000 -0.00007 0.00003 -0.00004 0.30786 D68 -2.84830 0.00000 -0.00004 0.00007 0.00003 -2.84828 D69 -0.01460 0.00000 0.00000 0.00001 0.00001 -0.01459 D70 3.13828 0.00000 0.00000 -0.00002 -0.00002 3.13826 D71 3.10363 0.00000 -0.00002 0.00001 -0.00001 3.10362 D72 -0.02667 0.00000 -0.00003 -0.00001 -0.00004 -0.02671 D73 2.83214 0.00000 -0.00001 -0.00019 -0.00021 2.83194 D74 -0.30780 0.00000 0.00001 -0.00021 -0.00020 -0.30799 D75 -0.32126 0.00000 -0.00001 -0.00016 -0.00017 -0.32143 D76 2.82198 0.00000 0.00002 -0.00018 -0.00016 2.82182 D77 3.13134 0.00000 0.00002 -0.00001 0.00001 3.13135 D78 -0.02956 0.00000 0.00002 -0.00004 -0.00001 -0.02957 D79 -0.01189 0.00000 -0.00001 0.00001 0.00000 -0.01189 D80 3.11039 0.00000 0.00000 -0.00002 -0.00002 3.11037 D81 -3.13495 0.00000 -0.00004 0.00004 0.00000 -3.13495 D82 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D83 0.00826 0.00000 -0.00001 0.00002 0.00001 0.00827 D84 -3.13923 0.00000 0.00002 -0.00002 0.00000 -3.13922 D85 0.00726 0.00000 0.00002 -0.00003 -0.00001 0.00725 D86 3.13901 0.00000 0.00000 -0.00002 -0.00001 3.13900 D87 -3.11528 0.00000 0.00002 0.00000 0.00002 -3.11526 D88 0.01648 0.00000 0.00000 0.00001 0.00001 0.01649 D89 3.13894 0.00000 -0.00003 0.00004 0.00001 3.13894 D90 0.00111 0.00000 -0.00001 0.00002 0.00001 0.00111 D91 0.00715 0.00000 -0.00002 0.00003 0.00001 0.00716 D92 -3.13068 0.00000 0.00000 0.00001 0.00001 -3.13067 D93 3.14068 0.00000 0.00002 -0.00001 0.00000 3.14068 D94 0.00184 0.00000 0.00001 -0.00001 0.00000 0.00183 D95 -0.00468 0.00000 0.00000 0.00001 0.00001 -0.00467 D96 3.13966 0.00000 -0.00001 0.00001 0.00000 3.13966 D97 -0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00008 D98 -3.13574 0.00000 -0.00002 0.00001 -0.00001 -3.13575 D99 3.13876 0.00000 0.00002 -0.00003 0.00000 3.13876 D100 0.00309 0.00000 -0.00001 0.00001 0.00000 0.00309 D101 -3.10863 0.00000 -0.00001 -0.00001 -0.00002 -3.10866 D102 0.02610 0.00000 -0.00002 -0.00001 -0.00004 0.02606 D103 0.00136 0.00000 -0.00002 0.00000 -0.00002 0.00134 D104 3.13610 0.00000 -0.00003 -0.00001 -0.00004 3.13606 D105 -0.02361 0.00000 0.00002 0.00002 0.00004 -0.02358 D106 3.10727 0.00000 0.00002 0.00000 0.00002 3.10729 D107 -3.13280 0.00000 0.00002 0.00001 0.00003 -3.13277 D108 -0.00192 0.00000 0.00002 -0.00001 0.00002 -0.00190 D109 3.13980 0.00000 0.00000 0.00001 0.00001 3.13981 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00512 0.00000 0.00001 0.00001 0.00002 0.00514 D112 -3.13460 0.00000 0.00002 0.00001 0.00002 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13960 0.00000 -0.00001 0.00001 -0.00001 3.13959 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14011 0.00000 0.00002 -0.00001 0.00000 -3.14011 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13205 0.00000 -0.00001 -0.00001 -0.00002 3.13203 D122 0.00098 0.00000 -0.00002 0.00001 -0.00001 0.00097 D123 -0.00867 0.00000 0.00000 -0.00002 -0.00002 -0.00869 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000881 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-1.337140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925876 6.672849 2 9 0 -2.016680 10.808382 2.836460 3 9 0 2.401863 9.484297 -0.008827 4 8 0 1.073536 8.395054 4.459960 5 7 0 1.118814 11.162711 5.088437 6 7 0 2.141250 10.899667 5.933258 7 7 0 2.716448 12.529852 4.474714 8 7 0 -0.509346 7.358194 6.484835 9 7 0 3.786580 4.284812 11.984647 10 6 0 3.070462 11.743989 5.526006 11 6 0 1.482551 12.129747 4.227377 12 6 0 -0.105813 10.394516 5.141496 13 6 0 -0.065388 9.168502 4.188095 14 6 0 -1.363902 8.315522 4.368339 15 6 0 -1.368353 7.099400 3.430931 16 6 0 -1.496638 7.856762 5.796989 17 6 0 -2.208039 7.236858 8.038190 18 6 0 -0.889374 7.009021 7.764232 19 6 0 2.996868 4.748051 11.272949 20 6 0 0.111166 6.432774 8.681727 21 6 0 -0.107084 6.404207 10.064316 22 6 0 0.833434 5.849814 10.917505 23 6 0 2.017864 5.320622 10.392552 24 6 0 2.251735 5.352357 9.013712 25 6 0 1.301991 5.905585 8.169083 26 6 0 0.056861 9.654362 2.746437 27 6 0 1.182354 9.332429 1.990226 28 6 0 1.304685 9.809515 0.695294 29 6 0 0.340870 10.608810 0.103147 30 6 0 -0.787604 10.936483 0.846358 31 6 0 -0.908081 10.458269 2.139736 32 1 0 4.036024 11.799376 6.008205 33 1 0 0.825458 12.505745 3.456409 34 1 0 0.919297 7.960198 5.317118 35 1 0 -2.220471 8.950659 4.131646 36 1 0 -2.756224 7.023326 8.943568 37 1 0 -1.009926 6.833412 10.484815 38 1 0 0.659337 5.833051 11.987206 39 1 0 3.170889 4.943310 8.610143 40 1 0 1.477268 5.927011 7.099996 41 1 0 1.958742 8.715585 2.422254 42 1 0 0.471892 10.964844 -0.911405 43 1 0 -1.573545 11.558448 0.434920 44 1 0 -0.944838 11.045657 4.893741 45 1 0 -0.215832 10.058703 6.173066 46 1 0 -0.485762 6.482533 3.612076 47 1 0 -2.261964 6.493594 3.598055 48 1 0 -1.360973 7.421114 2.387120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727238 5.419629 0.000000 4 O 4.652277 4.243741 4.787584 0.000000 5 N 5.466656 3.876632 5.517734 2.838479 0.000000 6 N 5.978149 5.185255 6.113883 3.095756 1.352143 7 N 7.655853 5.296210 5.429227 4.449262 2.190471 8 N 2.553431 5.242756 7.427187 2.771411 4.367515 9 N 9.349786 12.646111 13.145170 8.993087 10.098524 10 C 7.255607 5.829926 6.015614 4.042219 2.082854 11 C 6.608507 3.990648 5.078284 3.764216 1.344949 12 C 4.094868 3.022563 5.800238 2.419340 1.446600 13 C 4.035072 2.885076 4.878648 1.403310 2.487935 14 C 2.848250 2.997853 5.891231 2.440456 3.845634 15 C 3.718677 3.811859 5.633312 2.949652 5.044188 16 C 1.734160 4.212747 7.180159 2.946728 4.274569 17 C 1.718466 6.312716 9.542361 4.991381 5.931384 18 C 2.540037 6.323678 8.796572 4.085624 5.333464 19 C 8.192876 11.534194 12.250083 7.963458 9.106215 20 C 3.986618 7.605315 9.491302 4.753947 6.024898 21 C 4.705200 8.676705 10.828203 6.063510 6.993252 22 C 6.079415 9.900194 11.621281 6.945199 7.892171 23 C 6.761650 10.172884 11.210367 6.748299 7.941784 24 C 6.292608 9.281487 9.924801 5.602036 7.102922 25 C 4.975603 7.967927 8.994171 4.472946 6.096008 26 C 5.262936 2.374751 3.622076 2.357042 2.981245 27 C 6.428734 3.623309 2.346589 2.643880 3.599011 28 C 7.598602 4.076003 1.343633 4.028255 4.600586 29 C 7.839999 3.615090 2.350481 4.941593 5.075935 30 C 6.918821 2.342551 3.607337 4.793832 4.656269 31 C 5.594986 1.355358 4.064563 3.683355 3.646831 32 H 8.052054 6.904872 6.650921 4.771039 3.124329 33 H 6.774355 3.367956 4.860254 4.238684 2.133849 34 H 4.139515 4.783908 5.734682 0.973453 3.216861 35 H 2.846539 2.273801 6.228504 3.356631 4.118185 36 H 2.454840 7.222904 10.621093 6.054044 6.856564 37 H 4.433085 8.678206 11.348304 6.563415 7.238457 38 H 6.778853 10.754122 12.659890 7.962089 8.729801 39 H 7.115273 9.728584 9.772339 5.791152 7.436019 40 H 4.914282 7.362961 8.002783 3.636486 5.620269 41 H 6.572573 4.511690 2.587939 2.244677 3.715163 42 H 8.874298 4.501552 2.594504 5.984761 6.037861 43 H 7.356540 2.554674 4.505872 5.763250 5.390790 44 H 4.133784 2.331855 6.137868 3.359717 2.076119 45 H 3.536176 3.864972 6.737809 2.713841 2.043658 46 H 4.210893 4.653843 5.519049 2.609224 5.163174 47 H 3.469639 4.388346 6.610989 3.934970 5.954121 48 H 4.613214 3.479288 4.914898 3.342463 5.238894 6 7 8 9 10 6 N 0.000000 7 N 2.261793 0.000000 8 N 4.457794 6.418129 0.000000 9 N 9.114972 11.203792 7.625522 0.000000 10 C 1.319913 1.359457 5.741914 9.892733 0.000000 11 C 2.203863 1.320516 5.641941 11.270616 2.087274 12 C 2.435438 3.601308 3.344645 9.965336 3.472413 13 C 3.303298 4.372578 2.957927 9.973680 4.272786 14 C 4.627403 5.866953 2.475136 10.039036 5.723475 15 C 5.746389 6.874947 3.182955 10.375996 6.757561 16 C 4.744689 6.429330 1.302477 8.885850 6.003530 17 C 6.063268 8.060069 2.305036 7.760449 7.381590 18 C 5.260634 7.369020 1.379565 6.862781 6.565811 19 C 8.190651 10.336879 6.483241 1.159633 9.054055 20 C 5.623918 7.852440 2.463284 5.388107 6.850183 21 C 6.506136 8.760109 3.726203 4.831162 7.694565 22 C 7.214854 9.469858 4.871019 3.508432 8.295411 23 C 7.143268 9.353172 5.080230 2.595386 8.127169 24 C 6.346183 8.504992 4.247607 3.510251 7.327166 25 C 5.535714 7.715566 2.868398 4.833075 6.648331 26 C 4.006406 4.281213 4.423641 11.317570 4.601558 27 C 4.350082 4.330085 5.192396 11.495603 4.677854 28 C 5.415214 4.865935 6.543583 12.811387 5.495084 29 C 6.108696 5.333327 7.212165 13.893737 6.176303 30 C 5.869931 5.289818 6.683862 13.756067 6.118484 31 C 4.887132 4.783386 5.352508 12.532904 5.380400 32 H 2.098872 2.150923 6.372729 9.604622 1.080691 33 H 3.231962 2.147876 6.119669 12.209948 3.146991 34 H 3.242418 4.982081 1.940874 8.135460 4.357548 35 H 5.105785 6.107494 3.316835 10.932722 6.143363 36 H 6.933486 8.957824 3.347531 7.717247 8.241035 37 H 6.868843 9.080561 4.065195 5.634832 8.084127 38 H 8.032245 10.272117 5.828205 3.489513 9.082941 39 H 6.610904 8.652393 4.888019 3.492846 7.468013 40 H 5.150675 7.212848 2.524548 5.647083 6.233213 41 H 4.138922 4.397197 4.943535 10.696360 4.476654 42 H 7.045596 6.041321 8.287046 14.896917 6.985693 43 H 6.668239 5.972236 7.441514 14.664000 6.893503 44 H 3.259731 3.972837 4.039631 10.880087 4.124326 45 H 2.514073 4.193953 2.734246 9.117653 3.749481 46 H 5.639162 6.896981 3.003346 9.653125 6.632705 47 H 6.652439 7.873343 3.486073 10.573483 7.727769 48 H 6.077910 6.861677 4.185750 11.333412 6.941000 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341651 1.553615 0.000000 14 C 4.761352 2.550053 1.564033 0.000000 15 C 5.836641 3.921458 2.559726 1.535483 0.000000 16 C 5.440373 2.967198 2.521444 1.506361 2.487627 17 C 7.216863 4.772943 4.810970 3.917128 4.685168 18 C 6.660121 4.353652 4.258059 3.669362 4.360630 19 C 10.316137 8.894038 8.894546 8.911611 9.277998 20 C 7.360532 5.317491 5.263849 4.932127 5.495837 21 C 8.329382 6.336933 6.494077 6.138149 6.787923 22 C 9.198735 7.409371 7.556886 7.334820 7.903045 23 C 9.201094 7.604472 7.592193 7.529735 7.943216 24 C 8.332686 6.780520 6.574085 6.590346 6.879290 25 C 7.369522 5.594524 5.325844 5.230721 5.568305 26 C 3.217655 2.512090 1.526232 2.538036 3.004597 27 C 3.594433 3.566217 2.532659 3.629454 3.683499 28 C 4.229743 4.701111 3.806266 4.779606 4.687598 29 C 4.541581 5.062649 4.350441 5.133934 5.129479 30 C 4.243674 4.382554 3.848969 4.427856 4.662671 31 C 3.587088 3.107774 2.563085 3.125029 3.627815 32 H 3.130610 4.458658 5.201527 6.632164 7.611795 33 H 1.080526 2.857284 3.530746 4.814860 5.834555 34 H 4.346255 2.647186 1.924654 2.497886 3.087397 35 H 4.881407 2.752507 2.166801 1.092306 2.155056 36 H 8.141573 5.731086 5.870000 4.953893 5.685169 37 H 8.568496 6.484592 6.781849 6.303430 7.067991 38 H 10.027015 8.261729 8.513319 8.264581 8.883975 39 H 8.585104 7.244579 6.919555 7.066049 7.216487 40 H 6.835635 5.128398 4.622361 4.608599 4.788956 41 H 3.891237 3.804664 2.724046 3.871338 3.833934 42 H 5.365213 6.107097 5.433270 6.185850 6.097872 43 H 4.903961 5.065652 4.698159 5.102186 5.375992 44 H 2.740713 1.090564 2.189768 2.811636 4.229909 45 H 3.310504 1.090418 2.180642 2.759308 4.195841 46 H 6.011977 4.217475 2.779017 2.168620 1.091928 47 H 6.795856 4.716820 3.511157 2.172389 1.092461 48 H 5.800293 4.243010 2.824078 2.173753 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226540 1.365958 0.000000 19 C 7.735749 6.614295 5.703153 0.000000 20 C 3.596455 2.537598 1.474767 4.228475 0.000000 21 C 4.717081 3.035212 2.503630 3.719969 1.400001 22 C 5.973002 4.411906 3.775574 2.453705 2.420789 23 C 6.316876 5.203195 4.267410 1.435753 2.792723 24 C 5.538018 4.938884 3.764611 2.454498 2.420651 25 C 4.155267 3.756293 2.486676 3.721085 1.399570 26 C 3.866600 6.243136 5.750779 10.267275 6.753462 27 C 4.883241 7.243207 6.559682 10.510849 7.370999 28 C 6.139052 8.536739 7.913694 11.847729 8.752713 29 C 6.585594 8.990656 8.553608 12.890590 9.543798 30 C 5.873344 8.211413 7.955646 12.701682 9.082081 31 C 4.526560 6.845373 6.597925 11.457347 7.748620 32 H 6.796998 7.995357 7.091592 8.861070 7.166077 33 H 5.699430 7.612883 7.191103 11.224756 8.043329 34 H 2.465303 4.208049 3.188165 7.078567 3.782419 35 H 2.119885 4.265952 4.328679 9.791872 5.699080 36 H 3.490291 1.079728 2.208204 6.610670 2.939258 37 H 4.822846 2.753946 2.728908 4.585225 2.160667 38 H 6.860206 5.078115 4.649185 2.674219 3.403874 39 H 6.179632 5.875403 4.633407 2.675620 3.403753 40 H 3.777020 4.022113 2.685693 4.594852 2.150326 41 H 4.905718 7.147547 6.289742 9.754683 6.914172 42 H 7.651003 10.058586 9.631628 13.909799 10.615930 43 H 6.516148 8.768604 8.653565 13.591654 9.854978 44 H 3.359970 5.098057 4.953506 9.792405 6.061573 45 H 2.574965 3.925606 3.505143 8.033261 4.421275 46 H 2.772043 4.808922 4.204818 8.592212 5.104915 47 H 2.698011 4.502238 4.416640 9.466057 5.610630 48 H 3.440262 5.717172 5.413462 10.251537 6.539578 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407758 1.399461 0.000000 24 C 2.788223 2.425586 1.398894 0.000000 25 C 2.413716 2.788633 2.408001 1.386171 0.000000 26 C 8.008854 9.046767 9.004994 7.912234 6.708858 27 C 8.684934 9.588883 9.348356 8.143335 7.066531 28 C 10.068158 10.972461 10.709603 9.484684 8.431975 29 C 10.821472 11.825439 11.689701 10.520450 9.386342 30 C 10.294435 11.398683 11.425339 10.350155 9.126809 31 C 8.937336 10.065781 10.152120 9.127229 7.871745 32 H 7.919927 8.351952 8.078969 7.333540 6.846978 33 H 9.042281 9.998472 10.057729 9.169997 8.123946 34 H 5.100045 5.985434 5.825310 4.716039 3.535759 35 H 6.793188 8.061604 8.386870 7.535447 6.162882 36 H 2.942333 4.261362 5.271685 5.279840 4.279986 37 H 1.084508 2.133697 3.385935 3.872479 3.401240 38 H 2.147353 1.083906 2.156642 3.407121 3.872510 39 H 3.872202 3.407251 2.156111 1.083989 2.147856 40 H 3.394861 3.872189 3.391294 2.142973 1.083572 41 H 8.246892 9.035942 8.663425 7.405705 6.430667 42 H 11.899626 12.892531 12.728972 11.540182 10.427868 43 H 11.020071 12.176479 12.286705 11.258063 10.002042 44 H 6.998553 8.151366 8.472931 7.720486 6.495879 45 H 5.339382 6.428484 6.726282 6.025599 4.851419 46 H 6.463818 7.450496 7.320726 6.160264 4.929020 47 H 6.816454 7.973098 8.115293 7.141795 5.825962 48 H 7.845106 8.947171 8.939550 7.825799 6.543646 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824644 2.428644 1.385082 0.000000 30 C 2.442797 2.786064 2.381292 1.390390 0.000000 31 C 1.394800 2.379030 2.720962 2.393791 1.384208 32 H 5.574401 5.511208 6.296569 7.066917 7.117347 33 H 3.037299 3.513830 3.888840 3.882983 3.446291 34 H 3.197247 3.608384 4.992971 5.876668 5.635555 35 H 2.756854 4.038644 4.997287 5.053587 4.097527 36 H 7.296591 8.318252 9.606657 10.029992 9.206144 37 H 8.305316 9.121909 10.490440 11.129120 10.477808 38 H 10.017845 10.604660 11.988997 12.811720 12.339253 39 H 8.140898 8.187915 9.476682 10.605465 10.576585 40 H 5.904590 6.147650 7.491584 8.495090 8.326611 41 H 2.145587 1.081630 2.146360 3.402950 3.867589 42 H 3.907611 3.404261 2.147047 1.083163 2.162606 43 H 3.409821 3.868994 3.377984 2.162607 1.083432 44 H 2.747730 3.986288 4.920911 4.979324 4.051907 45 H 3.461161 4.469737 5.690348 6.120168 5.428742 46 H 3.332307 3.678983 4.773063 5.479240 5.251474 47 H 4.011566 4.744199 5.669421 5.993674 5.429994 48 H 2.669599 3.206114 3.958847 4.274835 3.880789 31 32 33 34 35 31 C 0.000000 32 H 6.419329 0.000000 33 H 2.988468 4.161533 0.000000 34 H 4.435699 4.993083 4.912540 0.000000 35 H 2.821872 7.126036 4.729933 3.499214 0.000000 36 H 7.842614 8.806909 8.543669 5.247697 5.211165 37 H 9.098917 8.376303 9.216424 5.629976 6.805211 38 H 10.991911 9.096567 10.831757 7.005884 8.928751 39 H 9.429683 7.384049 9.447351 5.001529 8.073571 40 H 7.129261 6.497993 7.548532 2.761129 5.623773 41 H 3.366814 5.165647 4.088902 3.167222 4.521405 42 H 3.386799 7.828185 4.645126 6.929832 6.061199 43 H 2.135330 7.911183 3.972654 6.557249 4.569995 44 H 2.816188 5.159371 2.707716 3.629642 2.568471 45 H 4.111764 4.597326 3.801648 2.534736 3.068180 46 H 4.260589 7.379485 6.166248 2.657979 3.061179 47 H 4.436028 8.580490 6.760044 3.902118 2.514679 48 H 3.080686 7.836391 5.637139 3.751684 2.474190 36 37 38 39 40 36 H 0.000000 37 H 2.336892 0.000000 38 H 4.727213 2.458524 0.000000 39 H 6.290334 4.956419 4.301638 0.000000 40 H 4.745852 4.297056 4.956073 2.473169 0.000000 41 H 8.223271 8.795479 10.074015 7.347744 5.467105 42 H 11.093998 12.212221 13.883250 11.584616 9.516990 43 H 9.714070 11.119533 13.085154 11.537069 9.243581 44 H 5.988436 7.000525 8.947731 8.245574 6.077392 45 H 4.831437 5.442817 7.240600 6.601248 4.560336 46 H 5.819988 6.901623 8.477965 6.381299 4.040752 47 H 5.394388 7.007891 8.907760 7.552503 5.154267 48 H 6.715056 8.126579 9.938071 8.087231 5.700804 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950597 2.519677 0.000000 44 H 4.468586 5.976067 4.532031 0.000000 45 H 4.538868 7.175220 6.084319 1.772625 0.000000 46 H 3.518209 6.439728 6.086255 4.761882 4.406872 47 H 4.912648 6.913846 6.010997 4.912729 4.850499 48 H 3.563341 5.176648 4.579716 4.426470 4.754115 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774105 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729770 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5469357398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5044827472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000165 0.000029 -0.000054 Rot= 1.000000 -0.000002 0.000003 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001940 -0.000000528 0.000000315 2 9 0.000000979 0.000001369 0.000000215 3 9 0.000001990 -0.000000823 -0.000001485 4 8 0.000003917 0.000004697 -0.000002505 5 7 -0.000003413 0.000004063 -0.000003789 6 7 0.000005486 0.000000516 -0.000002456 7 7 0.000002282 -0.000004152 0.000001140 8 7 -0.000000067 -0.000004356 0.000000305 9 7 0.000002129 -0.000003041 -0.000000170 10 6 0.000007424 -0.000000883 0.000007111 11 6 -0.000005365 -0.000003041 -0.000003194 12 6 -0.000001690 -0.000003251 -0.000002110 13 6 -0.000002917 0.000005362 -0.000003809 14 6 -0.000004381 -0.000000294 -0.000000608 15 6 0.000001618 0.000002314 0.000000795 16 6 -0.000001291 0.000003013 -0.000000997 17 6 0.000001051 0.000000154 0.000001385 18 6 0.000000142 0.000002682 0.000003709 19 6 -0.000000967 -0.000003001 -0.000001634 20 6 0.000000921 -0.000002973 -0.000002501 21 6 -0.000000834 0.000002885 -0.000003174 22 6 0.000002636 -0.000004226 0.000001887 23 6 -0.000001389 -0.000000842 -0.000002629 24 6 0.000002291 -0.000002000 0.000000851 25 6 -0.000008042 0.000000347 0.000000044 26 6 -0.000002089 0.000000813 0.000002874 27 6 -0.000001809 0.000001175 0.000001643 28 6 -0.000002498 0.000001257 0.000000650 29 6 -0.000000130 0.000000463 0.000000919 30 6 -0.000001895 0.000000837 0.000001597 31 6 0.000001067 0.000001373 0.000003517 32 1 0.000002375 -0.000001823 0.000000254 33 1 0.000000683 0.000000119 0.000001694 34 1 0.000001334 -0.000003628 0.000001653 35 1 0.000000653 0.000001007 -0.000000210 36 1 -0.000000081 0.000000410 0.000000128 37 1 0.000000299 -0.000000775 -0.000000984 38 1 0.000000793 -0.000001848 -0.000001202 39 1 -0.000001529 -0.000001167 -0.000000752 40 1 -0.000000908 0.000000474 -0.000001575 41 1 0.000000435 -0.000001081 -0.000000518 42 1 -0.000000342 0.000001623 0.000000048 43 1 0.000000852 0.000001602 0.000000902 44 1 0.000001942 0.000002616 0.000000150 45 1 0.000001770 -0.000001457 0.000000184 46 1 -0.000001794 -0.000000036 -0.000000507 47 1 -0.000002032 0.000001826 0.000001185 48 1 -0.000001544 0.000002229 0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008042 RMS 0.000002338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006395 RMS 0.000001665 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 6.40D-10 DEPred=-1.34D-09 R=-4.79D-01 Trust test=-4.79D-01 RLast= 7.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00087 0.00150 0.00286 Eigenvalues --- 0.00377 0.00448 0.00763 0.00823 0.00968 Eigenvalues --- 0.01209 0.01496 0.01726 0.01795 0.01892 Eigenvalues --- 0.01920 0.02020 0.02085 0.02125 0.02130 Eigenvalues --- 0.02150 0.02177 0.02193 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02308 0.02335 0.02418 Eigenvalues --- 0.02612 0.02774 0.02990 0.03436 0.03863 Eigenvalues --- 0.04509 0.04758 0.05048 0.05186 0.05242 Eigenvalues --- 0.05551 0.05744 0.06032 0.06352 0.06526 Eigenvalues --- 0.07139 0.08006 0.08127 0.08687 0.09680 Eigenvalues --- 0.11101 0.12261 0.13191 0.13823 0.14224 Eigenvalues --- 0.14553 0.15392 0.15779 0.15822 0.15936 Eigenvalues --- 0.15979 0.16001 0.16010 0.16126 0.16341 Eigenvalues --- 0.16670 0.17580 0.18772 0.19347 0.20024 Eigenvalues --- 0.20705 0.21575 0.21897 0.22001 0.22503 Eigenvalues --- 0.22813 0.23248 0.23597 0.24119 0.24431 Eigenvalues --- 0.24715 0.24777 0.25055 0.25562 0.25733 Eigenvalues --- 0.26510 0.28108 0.29348 0.29647 0.30505 Eigenvalues --- 0.31235 0.32614 0.33213 0.33780 0.33988 Eigenvalues --- 0.34150 0.34570 0.34674 0.34698 0.35037 Eigenvalues --- 0.35164 0.35432 0.35473 0.35539 0.35555 Eigenvalues --- 0.35594 0.35684 0.35874 0.36099 0.36415 Eigenvalues --- 0.36986 0.37395 0.39090 0.40686 0.40827 Eigenvalues --- 0.41326 0.42273 0.43319 0.43560 0.43803 Eigenvalues --- 0.45516 0.46104 0.46461 0.47003 0.47619 Eigenvalues --- 0.47833 0.47883 0.48513 0.49031 0.50206 Eigenvalues --- 0.51426 0.53223 0.53645 0.55489 0.59169 Eigenvalues --- 0.62284 0.65608 1.22773 Eigenvalue 1 is 1.21D-09 Eigenvector: D15 D16 D14 D18 D19 1 0.32256 0.29747 0.26077 0.23270 0.20761 D6 D76 D17 D7 D41 1 -0.20683 -0.18809 0.17091 -0.15069 0.15013 Eigenvalue 2 is 2.54D-06 Eigenvector: D73 D74 D75 D76 D65 1 -0.38466 -0.35868 -0.33598 -0.31000 0.19162 D67 D19 D66 D18 D68 1 0.18053 0.16971 0.16300 0.15378 0.15191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-1.26315150D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01958 0.01751 0.31845 0.26280 0.38166 Iteration 1 RMS(Cart)= 0.00013201 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 3.27709 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56126 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65187 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00001 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 -0.00001 0.00000 -0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00001 2.56901 R12 2.49541 0.00001 0.00001 0.00000 0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93591 -0.00001 -0.00001 0.00000 -0.00002 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88416 -0.00001 -0.00002 0.00000 -0.00002 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71318 0.00000 0.00001 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 -0.00001 -0.00001 0.00000 -0.00001 2.64479 R35 2.61838 0.00000 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86315 0.00001 0.00002 0.00000 0.00002 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25784 0.00000 0.00001 0.00000 0.00000 2.25784 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78546 0.00000 0.00001 0.00000 0.00001 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00982 -0.00001 -0.00001 0.00000 -0.00001 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00001 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00001 2.20987 A15 1.95468 0.00000 -0.00002 0.00000 -0.00002 1.95466 A16 1.90276 0.00000 0.00000 0.00000 -0.00001 1.90275 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93026 0.00000 0.00003 0.00000 0.00003 1.93029 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89776 0.00000 0.00002 0.00000 0.00002 1.89778 A21 1.91471 0.00000 -0.00002 0.00000 -0.00002 1.91469 A22 1.92933 0.00000 0.00002 0.00000 0.00002 1.92935 A23 1.86862 0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90766 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00001 0.00000 0.00001 1.92683 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88967 0.00000 0.00001 0.00000 0.00001 1.88968 A33 1.92177 0.00000 0.00002 0.00000 0.00002 1.92179 A34 1.92642 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00001 0.00000 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00001 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11060 0.00000 -0.00001 0.00000 -0.00001 2.11059 A44 2.24633 0.00000 0.00001 0.00000 0.00001 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08170 0.00000 -0.00001 0.00000 -0.00001 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20850 A48 2.11367 0.00000 0.00001 0.00000 0.00001 2.11368 A49 2.09042 0.00000 -0.00001 0.00000 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08827 0.00000 0.00001 0.00000 0.00001 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00001 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00001 0.00000 0.00001 3.14081 A85 3.14276 0.00000 -0.00003 0.00000 -0.00003 3.14273 D1 -0.00009 0.00000 0.00001 0.00000 0.00002 -0.00007 D2 3.12824 0.00000 -0.00002 0.00000 -0.00002 3.12822 D3 0.00822 0.00000 0.00000 0.00000 -0.00001 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24430 0.00000 0.00010 -0.00001 0.00009 1.24439 D6 -0.87062 0.00000 0.00009 -0.00001 0.00008 -0.87054 D7 -2.97063 0.00000 0.00008 -0.00001 0.00007 -2.97056 D8 0.00565 0.00000 0.00002 0.00000 0.00002 0.00566 D9 3.08525 0.00000 -0.00005 0.00000 -0.00005 3.08520 D10 -0.00700 0.00000 -0.00001 0.00001 -0.00001 -0.00700 D11 3.14064 0.00000 0.00001 0.00000 0.00001 3.14065 D12 -3.07979 0.00000 0.00006 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0.00000 0.00002 0.00000 0.00002 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01649 0.00000 -0.00001 0.00000 -0.00001 0.01648 D89 3.13894 0.00000 -0.00004 0.00000 -0.00004 3.13890 D90 0.00111 0.00000 -0.00002 0.00000 -0.00002 0.00109 D91 0.00716 0.00000 -0.00003 0.00000 -0.00003 0.00713 D92 -3.13067 0.00000 -0.00001 0.00000 -0.00001 -3.13068 D93 3.14068 0.00000 0.00001 0.00000 0.00001 3.14069 D94 0.00183 0.00000 0.00001 0.00000 0.00001 0.00185 D95 -0.00467 0.00000 -0.00001 0.00000 -0.00001 -0.00468 D96 3.13966 0.00000 -0.00001 0.00000 -0.00001 3.13965 D97 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00005 D98 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13576 D99 3.13876 0.00000 0.00003 0.00000 0.00003 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00308 D101 -3.10866 0.00000 0.00001 0.00000 0.00001 -3.10865 D102 0.02606 0.00000 0.00001 0.00000 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00001 0.00000 0.00001 3.13607 D105 -0.02358 0.00000 -0.00002 0.00001 -0.00001 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13277 D108 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13981 0.00000 -0.00001 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00513 D112 -3.13457 0.00000 -0.00001 0.00000 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 -0.00001 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14011 0.00000 0.00001 0.00000 0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00001 0.00000 0.00000 3.13203 D122 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.059329D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925939 6.672874 2 9 0 -2.016722 10.808393 2.836425 3 9 0 2.401825 9.484252 -0.008838 4 8 0 1.073551 8.395175 4.459972 5 7 0 1.118806 11.162725 5.088449 6 7 0 2.141149 10.899682 5.933391 7 7 0 2.716625 12.529636 4.474713 8 7 0 -0.509353 7.358220 6.484861 9 7 0 3.786678 4.284857 11.984569 10 6 0 3.070477 11.743875 5.526140 11 6 0 1.482708 12.129619 4.227306 12 6 0 -0.105865 10.394592 5.141451 13 6 0 -0.065417 9.168562 4.188085 14 6 0 -1.363903 8.315544 4.368356 15 6 0 -1.368323 7.099398 3.430986 16 6 0 -1.496634 7.856812 5.797016 17 6 0 -2.208047 7.236921 8.038220 18 6 0 -0.889386 7.009066 7.764265 19 6 0 2.996920 4.748058 11.272897 20 6 0 0.111145 6.432785 8.681742 21 6 0 -0.107164 6.404034 10.064318 22 6 0 0.833364 5.849612 10.917484 23 6 0 2.017876 5.320613 10.392522 24 6 0 2.251809 5.352547 9.013697 25 6 0 1.302037 5.905771 8.169093 26 6 0 0.056821 9.654381 2.746423 27 6 0 1.182312 9.332432 1.990218 28 6 0 1.304642 9.809485 0.695274 29 6 0 0.340824 10.608766 0.103112 30 6 0 -0.787651 10.936449 0.846316 31 6 0 -0.908122 10.458272 2.139709 32 1 0 4.035999 11.799232 6.008423 33 1 0 0.825714 12.505597 3.456246 34 1 0 0.919323 7.960271 5.317111 35 1 0 -2.220484 8.950654 4.131636 36 1 0 -2.756245 7.023401 8.943594 37 1 0 -1.010071 6.833093 10.484823 38 1 0 0.659215 5.832691 11.987174 39 1 0 3.171029 4.943659 8.610122 40 1 0 1.477366 5.927362 7.100017 41 1 0 1.958704 8.715593 2.422249 42 1 0 0.471845 10.964781 -0.911448 43 1 0 -1.573590 11.558403 0.434861 44 1 0 -0.944840 11.045778 4.893640 45 1 0 -0.215942 10.058792 6.173019 46 1 0 -0.485726 6.482545 3.612144 47 1 0 -2.261928 6.493588 3.598132 48 1 0 -1.360955 7.421093 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652296 4.243738 4.787553 0.000000 5 N 5.466621 3.876687 5.517766 2.838374 0.000000 6 N 5.978021 5.185309 6.114040 3.095688 1.352148 7 N 7.655821 5.296343 5.429152 4.449009 2.190466 8 N 2.553428 5.242800 7.427187 2.771469 4.367509 9 N 9.349802 12.646127 13.145088 8.993071 10.098470 10 C 7.255504 5.830034 6.015727 4.042056 2.082865 11 C 6.608524 3.990765 5.078155 3.763989 1.344944 12 C 4.094861 3.022541 5.800233 2.419319 1.446602 13 C 4.035067 2.885069 4.878638 1.403317 2.487916 14 C 2.848247 2.997879 5.891215 2.440474 3.845624 15 C 3.718676 3.811898 5.633287 2.949677 5.044167 16 C 1.734158 4.212769 7.180145 2.946756 4.274536 17 C 1.718465 6.312741 9.542356 4.991422 5.931361 18 C 2.540032 6.323716 8.796576 4.085679 5.333453 19 C 8.192888 11.534224 12.250029 7.963464 9.106188 20 C 3.986612 7.605360 9.491304 4.754003 6.024905 21 C 4.705207 8.676821 10.828261 6.063614 6.993384 22 C 6.079425 9.900304 11.621325 6.945289 7.892294 23 C 6.761653 10.172921 11.210334 6.748321 7.941776 24 C 6.292599 9.281449 9.924697 5.601989 7.102777 25 C 4.975584 7.967886 8.994088 4.472909 6.095860 26 C 5.262924 2.374748 3.622078 2.357030 2.981275 27 C 6.428714 3.623307 2.346590 2.643854 3.599034 28 C 7.598586 4.076003 1.343637 4.028229 4.600628 29 C 7.839990 3.615090 2.350487 4.941569 5.075994 30 C 6.918818 2.342551 3.607343 4.793814 4.656336 31 C 5.594983 1.355357 4.064569 3.683343 3.646883 32 H 8.051912 6.904982 6.651096 4.770891 3.124341 33 H 6.774442 3.368104 4.859985 4.238450 2.133844 34 H 4.139546 4.783928 5.734637 0.973455 3.216798 35 H 2.846541 2.273826 6.228482 3.356639 4.118204 36 H 2.454834 7.222920 10.621088 6.054086 6.856542 37 H 4.433098 8.678384 11.348418 6.563567 7.238694 38 H 6.778871 10.754277 12.659972 7.962209 8.730000 39 H 7.115257 9.728487 9.772161 5.791038 7.435764 40 H 4.914248 7.362835 8.002619 3.636345 5.619965 41 H 6.572552 4.511692 2.587929 2.244655 3.715172 42 H 8.874291 4.501552 2.594513 5.984737 6.037922 43 H 7.356549 2.554680 4.505874 5.763236 5.390867 44 H 4.133878 2.331828 6.137819 3.359712 2.076117 45 H 3.536111 3.864916 6.737816 2.713843 2.043653 46 H 4.210897 4.653886 5.519032 2.609274 5.163148 47 H 3.469628 4.388378 6.610968 3.934999 5.954095 48 H 4.613204 3.479319 4.914875 3.342479 5.238887 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457717 6.418035 0.000000 9 N 9.114847 11.203541 7.625498 0.000000 10 C 1.319911 1.359459 5.741803 9.892482 0.000000 11 C 2.203864 1.320521 5.641907 11.270479 2.087290 12 C 2.435438 3.601306 3.344714 9.965391 3.472420 13 C 3.303302 4.372497 2.957972 9.973684 4.272758 14 C 4.627364 5.866907 2.475141 10.039005 5.723429 15 C 5.746354 6.874856 3.182919 10.375908 6.757498 16 C 4.744589 6.429255 1.302478 8.885835 6.003427 17 C 6.063137 8.060013 2.305038 7.760482 7.381463 18 C 5.260526 7.368932 1.379568 6.862787 6.565678 19 C 8.190552 10.336673 6.483223 1.159634 9.053843 20 C 5.623835 7.852338 2.463277 5.388117 6.850047 21 C 6.506175 8.760163 3.726222 4.831178 7.694566 22 C 7.214894 9.469883 4.871029 3.508446 8.295396 23 C 7.143182 9.353006 5.080211 2.595393 8.126988 24 C 6.345962 8.504648 4.247558 3.510252 7.326823 25 C 5.535487 7.715250 2.868340 4.833080 6.648010 26 C 4.006490 4.281196 4.423667 11.317551 4.601623 27 C 4.350202 4.330006 5.192405 11.495555 4.677924 28 C 5.415362 4.865910 6.543593 12.811331 5.495207 29 C 6.108843 5.333392 7.212183 13.893695 6.176464 30 C 5.870056 5.289940 6.683889 13.756047 6.118647 31 C 4.887220 4.783470 5.352540 12.532895 5.380514 32 H 2.098875 2.150931 6.372583 9.604286 1.080692 33 H 3.231962 2.147883 6.119674 12.209839 3.147005 34 H 3.242344 4.981869 1.940934 8.135441 4.357386 35 H 5.105769 6.107525 3.316849 10.932713 6.143369 36 H 6.933350 8.957780 3.347535 7.717317 8.240907 37 H 6.868979 9.080764 4.065239 5.634851 8.084255 38 H 8.032361 10.272248 5.828228 3.489530 9.083019 39 H 6.610579 8.651886 4.887950 3.492841 7.467529 40 H 5.150300 7.212351 2.524445 5.647087 6.232729 41 H 4.139040 4.397042 4.943539 10.696302 4.476681 42 H 7.045753 6.041403 8.287064 14.896871 6.985873 43 H 6.668361 5.972408 7.441549 14.663994 6.893685 44 H 3.259717 3.972865 4.039768 10.880192 4.124338 45 H 2.514040 4.193956 2.734306 9.117753 3.749468 46 H 5.639128 6.896840 3.003310 9.653019 6.632613 47 H 6.652382 7.873262 3.486017 10.573384 7.727695 48 H 6.077911 6.861611 4.185720 11.333321 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341570 1.553606 0.000000 14 C 4.761330 2.550054 1.564034 0.000000 15 C 5.836576 3.921453 2.559727 1.535478 0.000000 16 C 5.440345 2.967209 2.521454 1.506361 2.487617 17 C 7.216872 4.772979 4.810992 3.917131 4.685153 18 C 6.660103 4.353716 4.258099 3.669367 4.360602 19 C 10.316038 8.894113 8.894567 8.911589 9.277915 20 C 7.360510 5.317581 5.263896 4.932124 5.495784 21 C 8.329509 6.337126 6.494187 6.138179 6.787868 22 C 9.198838 7.409558 7.556986 7.334840 7.902977 23 C 9.201025 7.604557 7.592223 7.529716 7.943136 24 C 8.332452 6.780496 6.574042 6.590289 6.879208 25 C 7.369302 5.594490 5.325801 5.230664 5.568234 26 C 3.217603 2.512078 1.526222 2.538032 3.004596 27 C 3.594309 3.566211 2.532648 3.629437 3.683475 28 C 4.229654 4.701103 3.806255 4.779595 4.687582 29 C 4.541571 5.062634 4.350429 5.133933 5.129482 30 C 4.243733 4.382536 3.848957 4.427863 4.662688 31 C 3.587134 3.107752 2.563074 3.125041 3.627838 32 H 3.130628 4.458665 5.201506 6.632107 7.611722 33 H 1.080525 2.857288 3.530652 4.814863 5.834502 34 H 4.346095 2.647222 1.924676 2.497895 3.087377 35 H 4.881455 2.752507 2.166791 1.092306 2.155050 36 H 8.141594 5.731120 5.870020 4.953892 5.685152 37 H 8.568761 6.484866 6.782012 6.303493 7.067948 38 H 10.027213 8.261974 8.513455 8.264621 8.883908 39 H 8.584727 7.244473 6.919451 7.065961 7.216397 40 H 6.835239 5.128230 4.622218 4.608492 4.788884 41 H 3.891063 3.804673 2.724045 3.871316 3.833893 42 H 5.365210 6.107082 5.433258 6.185851 6.097879 43 H 4.904069 5.065636 4.698151 5.102204 5.376023 44 H 2.740748 1.090565 2.189779 2.811711 4.229966 45 H 3.310519 1.090418 2.180626 2.759264 4.195801 46 H 6.011872 4.217486 2.779039 2.168626 1.091926 47 H 6.795808 4.716807 3.511152 2.172376 1.092462 48 H 5.800236 4.242996 2.824068 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365956 0.000000 19 C 7.735738 6.614322 5.703159 0.000000 20 C 3.596450 2.537599 1.474763 4.228485 0.000000 21 C 4.717102 3.035207 2.503633 3.719981 1.400000 22 C 5.973017 4.411912 3.775578 2.453715 2.420791 23 C 6.316864 5.203211 4.267409 1.435759 2.792726 24 C 5.537978 4.938900 3.764603 2.454502 2.420650 25 C 4.155222 3.756298 2.486660 3.721092 1.399563 26 C 3.866600 6.243145 5.750803 10.267275 6.753491 27 C 4.883229 7.243207 6.559694 10.510824 7.371015 28 C 6.139043 8.536740 7.913706 11.847698 8.752726 29 C 6.585594 8.990664 8.553627 12.890572 9.543819 30 C 5.873351 8.211426 7.955671 12.701683 9.082110 31 C 4.526569 6.845388 6.597954 11.457356 7.748654 32 H 6.796867 7.995178 7.091410 8.860780 7.165882 33 H 5.699448 7.612958 7.191137 11.224686 8.043349 34 H 2.465332 4.208102 3.188226 7.078567 3.782474 35 H 2.119892 4.265963 4.328693 9.791870 5.699090 36 H 3.490293 1.079728 2.208208 6.610729 2.939271 37 H 4.822891 2.753922 2.728913 4.585238 2.160665 38 H 6.860234 5.078119 4.649192 2.674227 3.403876 39 H 6.179572 5.875422 4.633395 2.675620 3.403751 40 H 3.776939 4.022119 2.685670 4.594858 2.150318 41 H 4.905702 7.147546 6.289752 9.754649 6.914184 42 H 7.651005 10.058595 9.631647 13.909777 10.615950 43 H 6.516165 8.768627 8.653599 13.591666 9.855017 44 H 3.360070 5.098183 4.953646 9.792531 6.061726 45 H 2.574931 3.925610 3.505199 8.033376 4.421381 46 H 2.772041 4.808911 4.204792 8.592113 5.104856 47 H 2.697989 4.502203 4.416589 9.465959 5.610550 48 H 3.440249 5.717155 5.413437 10.251455 6.539532 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407762 1.399463 0.000000 24 C 2.788222 2.425586 1.398894 0.000000 25 C 2.413709 2.788631 2.408002 1.386174 0.000000 26 C 8.008947 9.046851 9.005005 7.912172 6.708799 27 C 8.685008 9.588946 9.348346 8.143253 7.066459 28 C 10.068231 10.972524 10.709589 9.484597 8.431901 29 C 10.821557 11.825514 11.689698 10.520372 9.386274 30 C 10.294532 11.398773 11.425351 10.350091 9.126751 31 C 8.937438 10.065875 10.152139 9.127173 7.871692 32 H 7.919864 8.351870 8.078716 7.333127 6.846600 33 H 9.042452 9.998613 10.057692 9.169794 8.123762 34 H 5.100149 5.985520 5.825325 4.715982 3.535710 35 H 6.793240 8.061649 8.386870 7.535403 6.162834 36 H 2.942323 4.261374 5.271727 5.279892 4.280023 37 H 1.084508 2.133702 3.385939 3.872478 3.401231 38 H 2.147358 1.083906 2.156641 3.407119 3.872507 39 H 3.872200 3.407250 2.156109 1.083988 2.147859 40 H 3.394853 3.872187 3.391295 2.142975 1.083572 41 H 8.246958 9.035997 8.663408 7.405617 6.430592 42 H 11.899710 12.892606 12.728966 11.540102 10.427801 43 H 11.020180 12.176581 12.286728 11.258009 10.001992 44 H 6.998814 8.151616 8.473069 7.720512 6.495900 45 H 5.339597 6.428700 6.726403 6.025611 4.851408 46 H 6.463747 7.450409 7.320631 6.160176 4.928950 47 H 6.816347 7.972983 8.115192 7.141718 5.825896 48 H 7.845062 8.947114 8.939473 7.825714 6.543574 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394796 2.379029 2.720963 2.393793 1.384208 32 H 5.574485 5.511316 6.296742 7.067123 7.117537 33 H 3.037182 3.513599 3.888618 3.882859 3.446288 34 H 3.197241 3.608352 4.992939 5.876646 5.635548 35 H 2.756840 4.038620 4.997268 5.053577 4.097526 36 H 7.296596 8.318251 9.606656 10.029995 9.206151 37 H 8.305465 9.122037 10.490571 11.129265 10.477968 38 H 10.017968 10.604761 11.989099 12.811839 12.339388 39 H 8.140771 8.187762 9.476523 10.605316 10.576453 40 H 5.904439 6.147488 7.491425 8.494937 8.326466 41 H 2.145593 1.081631 2.146356 3.402945 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868990 3.377980 2.162603 1.083431 44 H 2.747700 3.986251 4.920861 4.979265 4.051850 45 H 3.461143 4.469737 5.690345 6.120150 5.428710 46 H 3.332323 3.678975 4.773058 5.479251 5.251498 47 H 4.011560 4.744177 5.669407 5.993678 5.430009 48 H 2.669593 3.206087 3.958830 4.274837 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419459 0.000000 33 H 2.988477 4.161549 0.000000 34 H 4.435701 4.992915 4.912389 0.000000 35 H 2.821874 7.126030 4.730020 3.499228 0.000000 36 H 7.842623 8.806723 8.543763 5.247752 5.211169 37 H 9.099079 8.376367 9.216740 5.630128 6.805303 38 H 10.992047 9.096579 10.831996 7.005998 8.928821 39 H 9.429563 7.383488 9.447002 5.001405 8.073491 40 H 7.129120 6.497464 7.548171 2.760958 5.623671 41 H 3.366816 5.165716 4.088636 3.167182 4.521379 42 H 3.386801 7.828417 4.645006 6.929810 6.061191 43 H 2.135333 7.911390 3.972733 6.557251 4.570008 44 H 2.816141 5.159379 2.707773 3.629709 2.568553 45 H 4.111725 4.597307 3.801678 2.534798 3.068127 46 H 4.260621 7.379385 6.166144 2.657960 3.061180 47 H 4.436046 8.580399 6.760023 3.902103 2.514661 48 H 3.080706 7.836370 5.637076 3.751658 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727212 2.458532 0.000000 39 H 6.290398 4.956417 4.301636 0.000000 40 H 4.745896 4.297046 4.956071 2.473173 0.000000 41 H 8.223271 8.795597 10.074105 7.347583 5.466940 42 H 11.094002 12.212367 13.883368 11.584464 9.516840 43 H 9.714086 11.119706 13.085303 11.536947 9.243445 44 H 5.988558 7.000878 8.948044 8.245512 6.077282 45 H 4.831441 5.443108 7.240872 6.601185 4.560190 46 H 5.819977 6.901560 8.477873 6.381208 4.040695 47 H 5.394350 7.007776 8.907631 7.552440 5.154235 48 H 6.715034 8.126552 9.938018 8.087131 5.700722 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468568 5.976002 4.531979 0.000000 45 H 4.538892 7.175203 6.084284 1.772637 0.000000 46 H 3.518180 6.439742 6.086289 4.761945 4.406860 47 H 4.912610 6.913855 6.011027 4.912789 4.850442 48 H 3.563298 5.176655 4.579745 4.426499 4.754068 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5501416196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5076884771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000177 -0.000002 0.000027 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 6.44D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 0.000000060 0.000001556 0.000000559 2 9 0.000000340 0.000001354 0.000000802 3 9 -0.000000977 0.000000199 -0.000000282 4 8 -0.000000362 -0.000000196 0.000000080 5 7 0.000000748 -0.000001034 0.000001029 6 7 0.000000843 -0.000000885 -0.000000588 7 7 0.000001836 -0.000000308 0.000000703 8 7 -0.000000141 0.000000195 0.000000046 9 7 0.000000587 -0.000003254 -0.000000937 10 6 0.000001181 -0.000000906 -0.000000325 11 6 0.000001976 -0.000000655 0.000000295 12 6 0.000000397 0.000000853 0.000001252 13 6 0.000000316 0.000000598 0.000000234 14 6 -0.000000676 0.000001284 0.000000386 15 6 -0.000001514 0.000001481 0.000000183 16 6 -0.000001263 0.000000255 0.000000222 17 6 -0.000000210 0.000000576 0.000000196 18 6 -0.000000011 0.000000061 -0.000000146 19 6 -0.000003027 -0.000000736 -0.000003785 20 6 0.000000024 -0.000000116 -0.000000463 21 6 0.000000003 -0.000001048 -0.000000040 22 6 0.000001685 -0.000001812 -0.000000784 23 6 0.000000774 -0.000002152 -0.000000458 24 6 -0.000000519 -0.000001876 0.000000745 25 6 0.000000135 -0.000000935 -0.000001094 26 6 -0.000000029 0.000000415 0.000000093 27 6 -0.000000572 0.000000163 -0.000000161 28 6 -0.000000073 0.000000566 0.000000165 29 6 -0.000000593 0.000000972 -0.000000018 30 6 -0.000000222 0.000001438 0.000001219 31 6 -0.000000340 0.000001850 0.000000422 32 1 0.000001417 -0.000001666 -0.000000428 33 1 0.000001126 0.000000285 0.000000387 34 1 -0.000000176 -0.000000162 -0.000000672 35 1 -0.000000139 0.000001125 0.000000704 36 1 0.000000313 0.000000538 0.000000368 37 1 0.000000703 -0.000000526 -0.000000080 38 1 0.000000554 -0.000001407 -0.000000901 39 1 -0.000001048 -0.000001721 -0.000001315 40 1 -0.000000939 -0.000000950 -0.000000677 41 1 -0.000000585 -0.000000140 -0.000000177 42 1 -0.000000500 0.000001211 0.000000505 43 1 0.000000058 0.000001801 0.000001187 44 1 0.000001224 0.000000220 0.000000975 45 1 0.000000744 0.000000263 0.000000386 46 1 -0.000000874 0.000000358 -0.000000274 47 1 -0.000001105 0.000001609 0.000000101 48 1 -0.000001148 0.000001260 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003785 RMS 0.000000980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002814 RMS 0.000000312 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -1.85D-09 DEPred=-2.06D-09 R= 8.97D-01 Trust test= 8.97D-01 RLast= 6.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00021 0.00185 0.00221 0.00433 Eigenvalues --- 0.00605 0.00714 0.00850 0.01029 0.01259 Eigenvalues --- 0.01502 0.01615 0.01814 0.01890 0.01973 Eigenvalues --- 0.01994 0.02079 0.02118 0.02138 0.02153 Eigenvalues --- 0.02178 0.02202 0.02218 0.02235 0.02238 Eigenvalues --- 0.02254 0.02277 0.02330 0.02408 0.02575 Eigenvalues --- 0.02744 0.03155 0.03211 0.03745 0.04302 Eigenvalues --- 0.04729 0.04886 0.05044 0.05329 0.05540 Eigenvalues --- 0.05572 0.05784 0.06236 0.06778 0.07065 Eigenvalues --- 0.07366 0.08269 0.08374 0.08953 0.11036 Eigenvalues --- 0.12642 0.13085 0.14118 0.14428 0.15130 Eigenvalues --- 0.15151 0.15425 0.15751 0.15896 0.15963 Eigenvalues --- 0.15977 0.15991 0.16045 0.16075 0.16363 Eigenvalues --- 0.17338 0.18657 0.19138 0.19976 0.20879 Eigenvalues --- 0.21357 0.21970 0.22037 0.22759 0.22808 Eigenvalues --- 0.23360 0.23539 0.24385 0.24461 0.24581 Eigenvalues --- 0.24961 0.25016 0.25310 0.25834 0.26284 Eigenvalues --- 0.27571 0.28555 0.29264 0.29746 0.30808 Eigenvalues --- 0.32394 0.32942 0.33701 0.33866 0.34165 Eigenvalues --- 0.34448 0.34599 0.34630 0.34999 0.35249 Eigenvalues --- 0.35409 0.35512 0.35515 0.35542 0.35590 Eigenvalues --- 0.35675 0.36035 0.36128 0.36383 0.37001 Eigenvalues --- 0.37216 0.38035 0.40259 0.40777 0.41526 Eigenvalues --- 0.42052 0.42314 0.43657 0.44242 0.44475 Eigenvalues --- 0.45407 0.45594 0.46259 0.47103 0.47571 Eigenvalues --- 0.47758 0.48389 0.48704 0.50011 0.50253 Eigenvalues --- 0.51274 0.53059 0.53990 0.55275 0.58843 Eigenvalues --- 0.61876 0.65121 1.25006 Eigenvalue 1 is 2.11D-08 Eigenvector: D15 D14 D16 D65 D67 1 -0.30845 -0.28342 -0.28096 0.24816 0.22467 D66 D18 D52 D39 D41 1 0.16829 -0.16682 -0.16652 -0.15741 -0.15500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-4.64877145D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.23127 -0.00131 0.02665 1.01257 0.19335 Iteration 1 RMS(Cart)= 0.00004632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27707 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00001 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00001 0.00001 2.46134 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00001 2.19140 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00001 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 -0.00001 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00001 2.78690 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 -0.00001 -0.00001 2.64478 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 -0.00001 -0.00001 2.64459 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 -0.00001 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00001 0.00001 2.61950 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00001 0.00000 1.56291 A2 1.86317 0.00000 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0.00002 -0.00866 D124 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.209400D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.925916 6.672847 2 9 0 -2.016728 10.808371 2.836461 3 9 0 2.401819 9.484307 -0.008852 4 8 0 1.073567 8.395154 4.459949 5 7 0 1.118818 11.162706 5.088443 6 7 0 2.141204 10.899640 5.933321 7 7 0 2.716602 12.529660 4.474697 8 7 0 -0.509350 7.358196 6.484853 9 7 0 3.786641 4.284833 11.984625 10 6 0 3.070510 11.743855 5.526069 11 6 0 1.482670 12.129648 4.227330 12 6 0 -0.105851 10.394564 5.141462 13 6 0 -0.065401 9.168543 4.188077 14 6 0 -1.363886 8.315524 4.368336 15 6 0 -1.368310 7.099389 3.430955 16 6 0 -1.496631 7.856781 5.796993 17 6 0 -2.208049 7.236893 8.038197 18 6 0 -0.889382 7.009049 7.764260 19 6 0 2.996904 4.748083 11.272958 20 6 0 0.111149 6.432790 8.681755 21 6 0 -0.107155 6.404071 10.064331 22 6 0 0.833377 5.849670 10.917516 23 6 0 2.017875 5.320635 10.392572 24 6 0 2.251796 5.352521 9.013749 25 6 0 1.302033 5.905747 8.169127 26 6 0 0.056821 9.654380 2.746420 27 6 0 1.182313 9.332453 1.990204 28 6 0 1.304636 9.809528 0.695269 29 6 0 0.340806 10.608809 0.103126 30 6 0 -0.787666 10.936478 0.846345 31 6 0 -0.908131 10.458278 2.139731 32 1 0 4.036053 11.799196 6.008310 33 1 0 0.825625 12.505656 3.456324 34 1 0 0.919314 7.960208 5.317065 35 1 0 -2.220450 8.950651 4.131604 36 1 0 -2.756258 7.023373 8.943563 37 1 0 -1.010063 6.833140 10.484820 38 1 0 0.659230 5.832779 11.987205 39 1 0 3.171002 4.943600 8.610181 40 1 0 1.477350 5.927293 7.100049 41 1 0 1.958710 8.715606 2.422220 42 1 0 0.471820 10.964850 -0.911425 43 1 0 -1.573603 11.558443 0.434905 44 1 0 -0.944817 11.045757 4.893646 45 1 0 -0.215930 10.058767 6.173030 46 1 0 -0.485724 6.482511 3.612093 47 1 0 -2.261929 6.493593 3.598091 48 1 0 -1.360944 7.421114 2.387152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896638 0.000000 3 F 8.727215 5.419641 0.000000 4 O 4.652300 4.243730 4.787557 0.000000 5 N 5.466618 3.876676 5.517747 2.838379 0.000000 6 N 5.978056 5.185293 6.113960 3.095662 1.352145 7 N 7.655822 5.296326 5.429133 4.449037 2.190471 8 N 2.553421 5.242772 7.427211 2.771488 4.367515 9 N 9.349816 12.646128 13.145181 8.993123 10.098503 10 C 7.255532 5.830018 6.015651 4.042053 2.082871 11 C 6.608506 3.990749 5.078179 3.764030 1.344946 12 C 4.094847 3.022534 5.800234 2.419323 1.446606 13 C 4.035061 2.885060 4.878637 1.403315 2.487915 14 C 2.848246 2.997854 5.891212 2.440473 3.845623 15 C 3.718678 3.811878 5.633293 2.949678 5.044167 16 C 1.734151 4.212734 7.180153 2.946769 4.274548 17 C 1.718465 6.312695 9.542367 4.991436 5.931366 18 C 2.540035 6.323682 8.796601 4.085698 5.333454 19 C 8.192900 11.534212 12.250110 7.963506 9.106197 20 C 3.986618 7.605329 9.491343 4.754026 6.024898 21 C 4.705216 8.676774 10.828288 6.063630 6.993359 22 C 6.079442 9.900265 11.621365 6.945311 7.892270 23 C 6.761670 10.172908 11.210406 6.748362 7.941781 24 C 6.292612 9.281458 9.924792 5.602047 7.102811 25 C 4.975591 7.967886 8.994163 4.472957 6.095884 26 C 5.262907 2.374743 3.622081 2.357033 2.981267 27 C 6.428708 3.623306 2.346589 2.643860 3.599020 28 C 7.598576 4.076009 1.343639 4.028234 4.600608 29 C 7.839966 3.615095 2.350494 4.941570 5.075971 30 C 6.918785 2.342556 3.607351 4.793814 4.656313 31 C 5.594950 1.355355 4.064578 3.683344 3.646868 32 H 8.051951 6.904963 6.650990 4.770875 3.124346 33 H 6.774392 3.368082 4.860080 4.238510 2.133843 34 H 4.139533 4.783907 5.734640 0.973458 3.216841 35 H 2.846559 2.273767 6.228446 3.356626 4.118184 36 H 2.454831 7.222867 10.621097 6.054100 6.856547 37 H 4.433101 8.678320 11.348427 6.563572 7.238658 38 H 6.778885 10.754226 12.660002 7.962224 8.729964 39 H 7.115264 9.728511 9.772277 5.791104 7.435818 40 H 4.914250 7.362858 8.002717 3.636414 5.620023 41 H 6.572556 4.511692 2.587925 2.244663 3.715167 42 H 8.874267 4.501557 2.594521 5.984739 6.037895 43 H 7.356515 2.554691 4.505878 5.763236 5.390840 44 H 4.133872 2.331813 6.137801 3.359712 2.076105 45 H 3.536106 3.864902 6.737825 2.713864 2.043664 46 H 4.210914 4.653884 5.519052 2.609301 5.163177 47 H 3.469627 4.388338 6.610972 3.935005 5.954092 48 H 4.613191 3.479288 4.914875 3.342468 5.238865 6 7 8 9 10 6 N 0.000000 7 N 2.261776 0.000000 8 N 4.457741 6.418063 0.000000 9 N 9.114902 11.203624 7.625523 0.000000 10 C 1.319910 1.359457 5.741835 9.892563 0.000000 11 C 2.203858 1.320526 5.641924 11.270539 2.087294 12 C 2.435447 3.601313 3.344704 9.965400 3.472432 13 C 3.303284 4.372506 2.957977 9.973717 4.272750 14 C 4.627364 5.866911 2.475147 10.039037 5.723432 15 C 5.746341 6.874864 3.182937 10.375959 6.757492 16 C 4.744620 6.429277 1.302483 8.885863 6.003459 17 C 6.063186 8.060032 2.305032 7.760494 7.381509 18 C 5.260561 7.368955 1.379569 6.862800 6.565717 19 C 8.190580 10.336724 6.483244 1.159636 9.053893 20 C 5.623857 7.852359 2.463285 5.388127 6.850079 21 C 6.506190 8.760162 3.726228 4.831186 7.694587 22 C 7.214902 9.469885 4.871043 3.508448 8.295413 23 C 7.143209 9.353048 5.080235 2.595391 8.127032 24 C 6.346007 8.504726 4.247584 3.510244 7.326892 25 C 5.535523 7.715312 2.868361 4.833081 6.648066 26 C 4.006452 4.281193 4.423674 11.317598 4.601595 27 C 4.350140 4.329998 5.192426 11.495627 4.677872 28 C 5.415291 4.865886 6.543612 12.811408 5.495140 29 C 6.108779 5.333358 7.212190 13.893757 6.176401 30 C 5.870005 5.289903 6.683886 13.756088 6.118595 31 C 4.887184 4.783449 5.352535 12.532927 5.380481 32 H 2.098875 2.150929 6.372618 9.604384 1.080691 33 H 3.231957 2.147896 6.119681 12.209893 3.147013 34 H 3.242383 4.981940 1.940935 8.135497 4.357443 35 H 5.105759 6.107496 3.316860 10.932747 6.143352 36 H 6.933408 8.957799 3.347530 7.717330 8.240961 37 H 6.868993 9.080747 4.065235 5.634860 8.084270 38 H 8.032362 10.272233 5.828237 3.489533 9.083026 39 H 6.610635 8.651995 4.887973 3.492830 7.467618 40 H 5.150359 7.212453 2.524466 5.647086 6.232814 41 H 4.138978 4.397053 4.943569 10.696387 4.476636 42 H 7.045683 6.041357 8.287073 14.896939 6.985798 43 H 6.668312 5.972357 7.441545 14.664027 6.893629 44 H 3.259724 3.972843 4.039762 10.880202 4.124337 45 H 2.514082 4.193971 2.734303 9.117759 3.749502 46 H 5.639139 6.896883 3.003354 9.653093 6.632635 47 H 6.652378 7.873266 3.486039 10.573447 7.727694 48 H 6.077870 6.861595 4.185729 11.333375 6.940943 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341587 1.553611 0.000000 14 C 4.761335 2.550055 1.564033 0.000000 15 C 5.836592 3.921455 2.559727 1.535476 0.000000 16 C 5.440355 2.967209 2.521458 1.506362 2.487618 17 C 7.216867 4.772965 4.810992 3.917134 4.685163 18 C 6.660108 4.353700 4.258104 3.669377 4.360627 19 C 10.316069 8.894104 8.894589 8.911617 9.277970 20 C 7.360514 5.317558 5.263902 4.932139 5.495822 21 C 8.329487 6.337087 6.494183 6.138190 6.787904 22 C 9.198820 7.409522 7.556988 7.334859 7.903026 23 C 9.201049 7.604546 7.592246 7.529746 7.943193 24 C 8.332515 6.780509 6.574081 6.590326 6.879266 25 C 7.369351 5.594495 5.325831 5.230694 5.568283 26 C 3.217622 2.512082 1.526220 2.538022 3.004591 27 C 3.594335 3.566212 2.532647 3.629434 3.683479 28 C 4.229670 4.701103 3.806254 4.779590 4.687587 29 C 4.541570 5.062630 4.350424 5.133921 5.129478 30 C 4.243718 4.382530 3.848952 4.427849 4.662682 31 C 3.587127 3.107749 2.563071 3.125027 3.627831 32 H 3.130631 4.458676 5.201491 6.632106 7.611707 33 H 1.080528 2.857280 3.530681 4.814866 5.834528 34 H 4.346161 2.647241 1.924669 2.497867 3.087336 35 H 4.881422 2.752494 2.166772 1.092305 2.155047 36 H 8.141585 5.731104 5.870018 4.953893 5.685158 37 H 8.568717 6.484815 6.781996 6.303494 7.067973 38 H 10.027177 8.261927 8.513449 8.264634 8.883953 39 H 8.584820 7.244501 6.919499 7.065998 7.216451 40 H 6.835331 5.128265 4.622269 4.608528 4.788929 41 H 3.891107 3.804680 2.724047 3.871315 3.833897 42 H 5.365200 6.107075 5.433254 6.185841 6.097880 43 H 4.904036 5.065628 4.698148 5.102195 5.376024 44 H 2.740710 1.090564 2.189780 2.811716 4.229969 45 H 3.310519 1.090418 2.180642 2.759279 4.195816 46 H 6.011925 4.217515 2.779064 2.168642 1.091928 47 H 6.795813 4.716803 3.511150 2.172370 1.092464 48 H 5.800232 4.242981 2.824053 2.173723 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226553 1.365957 0.000000 19 C 7.735764 6.614332 5.703169 0.000000 20 C 3.596465 2.537603 1.474766 4.228492 0.000000 21 C 4.717115 3.035220 2.503637 3.719981 1.399999 22 C 5.973038 4.411931 3.775590 2.453707 2.420799 23 C 6.316893 5.203226 4.267424 1.435755 2.792738 24 C 5.538009 4.938905 3.764613 2.454497 2.420655 25 C 4.155246 3.756297 2.486663 3.721094 1.399559 26 C 3.866596 6.243139 5.750808 10.267311 6.753502 27 C 4.883236 7.243214 6.559714 10.510885 7.371044 28 C 6.139048 8.536744 7.913724 11.847764 8.752756 29 C 6.585586 8.990652 8.553631 12.890620 9.543833 30 C 5.873336 8.211404 7.955664 12.701711 9.082110 31 C 4.526554 6.845365 6.597944 11.457376 7.748650 32 H 6.796902 7.995240 7.091458 8.860843 7.165925 33 H 5.699442 7.612924 7.191123 11.224712 8.043339 34 H 2.465323 4.208104 3.188236 7.078615 3.782496 35 H 2.119903 4.265981 4.328713 9.791900 5.699110 36 H 3.490291 1.079727 2.208209 6.610740 2.939278 37 H 4.822895 2.753934 2.728911 4.585237 2.160658 38 H 6.860251 5.078138 4.649201 2.674216 3.403881 39 H 6.179599 5.875419 4.633398 2.675615 3.403749 40 H 3.776962 4.022107 2.685665 4.594861 2.150308 41 H 4.905717 7.147565 6.289783 9.754725 6.914226 42 H 7.650998 10.058584 9.631654 13.909832 10.615967 43 H 6.516151 8.768602 8.653589 13.591686 9.855012 44 H 3.360075 5.098177 4.953636 9.792522 6.061708 45 H 2.574945 3.925603 3.505187 8.033364 4.421356 46 H 2.772064 4.808939 4.204840 8.592194 5.104920 47 H 2.697987 4.502216 4.416622 9.466029 5.610601 48 H 3.440238 5.717153 5.413452 10.251511 6.539562 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407765 1.399457 0.000000 24 C 2.788213 2.425572 1.398888 0.000000 25 C 2.413697 2.788624 2.408006 1.386180 0.000000 26 C 8.008945 9.046859 9.005038 7.912225 6.708841 27 C 8.685025 9.588974 9.348402 8.143330 7.066522 28 C 10.068247 10.972552 10.709648 9.484679 8.431967 29 C 10.821556 11.825525 11.689740 10.520439 9.386326 30 C 10.294516 11.398766 11.425375 10.350139 9.126786 31 C 8.937418 10.065864 10.152156 9.127213 7.871720 32 H 7.919902 8.351903 8.078771 7.333201 6.846659 33 H 9.042409 9.998579 10.057710 9.169857 8.123809 34 H 5.100169 5.985549 5.825371 4.716038 3.535752 35 H 6.793256 8.061671 8.386903 7.535441 6.162866 36 H 2.942345 4.261402 5.271744 5.279894 4.280019 37 H 1.084506 2.133708 3.385940 3.872468 3.401217 38 H 2.147363 1.083904 2.156632 3.407104 3.872498 39 H 3.872188 3.407234 2.156101 1.083985 2.147860 40 H 3.394840 3.872180 3.391298 2.142983 1.083571 41 H 8.246991 9.036040 8.663478 7.405707 6.430667 42 H 11.899711 12.892619 12.729014 11.540174 10.427857 43 H 11.020157 12.176567 12.286745 11.258051 10.002022 44 H 6.998779 8.151583 8.473061 7.720526 6.495908 45 H 5.339555 6.428661 6.726390 6.025621 4.851411 46 H 6.463810 7.450485 7.320715 6.160259 4.929025 47 H 6.816401 7.973051 8.115265 7.141786 5.825955 48 H 7.845090 8.947155 8.939529 7.825775 6.543624 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405896 1.385432 0.000000 29 C 2.824639 2.428638 1.385081 0.000000 30 C 2.442789 2.786060 2.381295 1.390392 0.000000 31 C 1.394796 2.379033 2.720971 2.393796 1.384208 32 H 5.574446 5.511245 6.296652 7.067041 7.117474 33 H 3.037235 3.513680 3.888699 3.882912 3.446305 34 H 3.197237 3.608356 4.992941 5.876641 5.635539 35 H 2.756797 4.038585 4.997229 5.053528 4.097475 36 H 7.296587 8.318257 9.606658 10.029979 9.206122 37 H 8.305448 9.122038 10.490569 11.129245 10.477932 38 H 10.017965 10.604780 11.989116 12.811837 12.339368 39 H 8.140839 8.187857 9.476625 10.605403 10.576521 40 H 5.904504 6.147575 7.491515 8.495014 8.326527 41 H 2.145597 1.081633 2.146354 3.402943 3.867588 42 H 3.907607 3.404258 2.147048 1.083165 2.162607 43 H 3.409816 3.868987 3.377980 2.162601 1.083430 44 H 2.747688 3.986235 4.920841 4.979240 4.051825 45 H 3.461152 4.469748 5.690352 6.120150 5.428704 46 H 3.332341 3.679000 4.773080 5.479263 5.251509 47 H 4.011548 4.744178 5.669407 5.993663 5.429988 48 H 2.669571 3.206079 3.958827 4.274825 3.880788 31 32 33 34 35 31 C 0.000000 32 H 6.419418 0.000000 33 H 2.988492 4.161558 0.000000 34 H 4.435692 4.992966 4.912457 0.000000 35 H 2.821822 7.126013 4.729972 3.499202 0.000000 36 H 7.842594 8.806797 8.543717 5.247759 5.211184 37 H 9.099041 8.376404 9.216667 5.630139 6.805310 38 H 10.992025 9.096606 10.831939 7.006023 8.928838 39 H 9.429620 7.383579 9.447102 5.001464 8.073529 40 H 7.129173 6.497545 7.548267 2.761011 5.623708 41 H 3.366821 5.165648 4.088732 3.167192 4.521352 42 H 3.386803 7.828322 4.645050 6.929806 6.061144 43 H 2.135333 7.911324 3.972717 6.557242 4.569965 44 H 2.816120 5.159381 2.707705 3.629722 2.568544 45 H 4.111722 4.597345 3.801657 2.534838 3.068133 46 H 4.260634 7.379394 6.166212 2.657941 3.061190 47 H 4.436024 8.580393 6.760028 3.902068 2.514655 48 H 3.080686 7.836324 5.637090 3.751612 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.336848 0.000000 38 H 4.727243 2.458540 0.000000 39 H 6.290390 4.956404 4.301619 0.000000 40 H 4.745879 4.297029 4.956061 2.473177 0.000000 41 H 8.223290 8.795614 10.074139 7.347690 5.467037 42 H 11.093986 12.212347 13.883369 11.584560 9.516922 43 H 9.714052 11.119662 13.085275 11.537009 9.243502 44 H 5.988549 7.000831 8.947999 8.245540 6.077318 45 H 4.831432 5.443056 7.240822 6.601208 4.560224 46 H 5.820003 6.901613 8.477947 6.381284 4.040764 47 H 5.394359 7.007817 8.907698 7.552501 5.154282 48 H 6.715030 8.126566 9.938055 8.087194 5.700774 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950594 2.519665 0.000000 44 H 4.468560 5.975974 4.531953 0.000000 45 H 4.538912 7.175200 6.084274 1.772639 0.000000 46 H 3.518206 6.439757 6.086304 4.761971 4.406904 47 H 4.912617 6.913845 6.011010 4.912784 4.850453 48 H 3.563292 5.176650 4.579737 4.426479 4.754067 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774110 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322665 0.0729772 0.0655153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5487978697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5063447980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000051 -0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002853 0.000000087 0.000001271 2 9 -0.000000751 0.000003143 0.000000250 3 9 -0.000002895 0.000001294 0.000000281 4 8 -0.000001473 -0.000002166 0.000002500 5 7 0.000003111 0.000002501 0.000000323 6 7 0.000000702 -0.000006133 0.000004787 7 7 -0.000004273 0.000000725 -0.000002976 8 7 0.000000539 0.000000845 -0.000003527 9 7 -0.000003782 0.000001528 -0.000004662 10 6 -0.000002051 -0.000001422 -0.000001715 11 6 0.000004533 -0.000000259 0.000000105 12 6 0.000003746 0.000002602 -0.000002263 13 6 -0.000000820 -0.000000100 0.000002152 14 6 0.000000975 0.000000961 0.000002186 15 6 -0.000003759 0.000001093 0.000000425 16 6 0.000003907 0.000000662 0.000004215 17 6 -0.000000289 0.000001943 0.000001442 18 6 -0.000001213 0.000000610 -0.000002820 19 6 0.000003599 -0.000008453 0.000001219 20 6 -0.000001497 -0.000001128 0.000000184 21 6 0.000003002 -0.000001818 0.000003958 22 6 -0.000007132 0.000001131 -0.000003046 23 6 0.000000385 -0.000000079 -0.000000833 24 6 -0.000002967 0.000001490 -0.000006710 25 6 0.000004267 -0.000005088 -0.000000400 26 6 0.000003380 0.000001299 0.000000275 27 6 -0.000000842 -0.000001067 0.000001467 28 6 -0.000000353 -0.000000299 -0.000000396 29 6 0.000000283 0.000002250 -0.000000006 30 6 0.000000633 0.000001352 0.000000877 31 6 0.000001578 0.000000312 -0.000000885 32 1 0.000002025 -0.000001692 -0.000000079 33 1 0.000003607 0.000000078 0.000001428 34 1 0.000001656 0.000001148 -0.000001754 35 1 -0.000001950 -0.000000788 0.000002440 36 1 0.000000249 0.000000552 0.000001158 37 1 0.000000045 0.000000217 0.000001327 38 1 -0.000000292 -0.000000950 0.000000410 39 1 0.000000839 -0.000002370 -0.000002445 40 1 0.000000642 -0.000000637 -0.000001252 41 1 -0.000001558 0.000000782 -0.000000140 42 1 -0.000000820 0.000000893 0.000000640 43 1 -0.000001043 0.000001941 0.000000770 44 1 -0.000000237 -0.000000158 0.000001645 45 1 0.000001392 -0.000000569 0.000000172 46 1 -0.000001379 0.000001971 0.000000515 47 1 -0.000000103 0.000001575 -0.000000358 48 1 -0.000000764 0.000000190 -0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008453 RMS 0.000002251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007032 RMS 0.000001500 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 1.09D-09 DEPred=-1.21D-10 R=-9.04D+00 Trust test=-9.04D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00026 0.00191 0.00291 0.00412 Eigenvalues --- 0.00506 0.00832 0.00910 0.01036 0.01402 Eigenvalues --- 0.01495 0.01730 0.01864 0.01931 0.01976 Eigenvalues --- 0.02036 0.02054 0.02141 0.02146 0.02154 Eigenvalues --- 0.02181 0.02205 0.02208 0.02222 0.02235 Eigenvalues --- 0.02243 0.02280 0.02354 0.02404 0.02523 Eigenvalues --- 0.02687 0.02948 0.03150 0.03933 0.04327 Eigenvalues --- 0.04619 0.04887 0.05049 0.05316 0.05462 Eigenvalues --- 0.05604 0.05677 0.05729 0.06474 0.06882 Eigenvalues --- 0.07078 0.08104 0.08422 0.08930 0.10612 Eigenvalues --- 0.12657 0.13418 0.14166 0.14443 0.15148 Eigenvalues --- 0.15438 0.15625 0.15746 0.15911 0.15962 Eigenvalues --- 0.15978 0.15992 0.16042 0.16283 0.16445 Eigenvalues --- 0.17408 0.18870 0.19251 0.19890 0.20595 Eigenvalues --- 0.21488 0.21976 0.22290 0.22682 0.22979 Eigenvalues --- 0.23373 0.23937 0.24282 0.24442 0.24700 Eigenvalues --- 0.24974 0.25243 0.25323 0.25872 0.26199 Eigenvalues --- 0.27400 0.28947 0.29270 0.29638 0.30377 Eigenvalues --- 0.31924 0.33218 0.33393 0.34033 0.34187 Eigenvalues --- 0.34409 0.34653 0.34711 0.35070 0.35271 Eigenvalues --- 0.35433 0.35469 0.35513 0.35572 0.35578 Eigenvalues --- 0.35683 0.35959 0.36065 0.36350 0.36631 Eigenvalues --- 0.37176 0.37518 0.39805 0.40819 0.41484 Eigenvalues --- 0.42214 0.42695 0.43670 0.43875 0.45122 Eigenvalues --- 0.45677 0.46213 0.46850 0.47260 0.47790 Eigenvalues --- 0.48100 0.48300 0.49014 0.49329 0.50721 Eigenvalues --- 0.51880 0.52980 0.54062 0.55372 0.58641 Eigenvalues --- 0.63100 0.66062 1.25090 Eigenvalue 1 is 4.20D-08 Eigenvector: D15 D14 D16 D76 D52 1 0.31613 0.29781 0.28371 -0.23210 0.19903 D18 D75 D17 D19 D50 1 0.19754 -0.19647 0.17923 0.16512 0.16356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-9.42123996D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04415 0.71079 0.01956 0.17855 0.04696 Iteration 1 RMS(Cart)= 0.00020015 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 3.27707 0.00000 0.00001 0.00001 0.00002 3.27709 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 0.00002 0.00002 2.56127 R4 2.53911 0.00000 0.00000 -0.00002 -0.00002 2.53909 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65188 R6 1.83957 0.00000 -0.00001 -0.00002 -0.00003 1.83954 R7 2.55518 0.00000 0.00001 0.00001 0.00002 2.55520 R8 2.54158 0.00000 0.00000 0.00002 0.00001 2.54159 R9 2.73369 0.00000 0.00000 -0.00003 -0.00004 2.73365 R10 2.49427 0.00000 0.00000 0.00002 0.00003 2.49429 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49543 -0.00001 -0.00001 -0.00002 -0.00003 2.49540 R13 2.46134 -0.00001 -0.00001 0.00001 0.00000 2.46133 R14 2.60701 0.00000 0.00000 -0.00001 -0.00001 2.60699 R15 2.19140 -0.00001 -0.00001 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 -0.00001 -0.00001 -0.00001 2.04189 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00001 2.06060 R21 2.95559 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90163 0.00000 0.00000 -0.00002 -0.00002 2.90161 R24 2.84661 0.00000 0.00000 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 -0.00001 -0.00001 2.06445 R28 2.06412 0.00000 0.00001 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00002 2.78688 R32 2.71318 0.00000 0.00001 -0.00001 -0.00001 2.71318 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64478 0.00000 0.00001 -0.00001 -0.00001 2.64478 R35 2.61840 -0.00001 -0.00001 -0.00001 -0.00003 2.61838 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00001 0.00000 0.00001 2.64460 R38 2.04828 0.00000 0.00000 -0.00001 0.00000 2.04828 R39 2.64352 0.00000 0.00001 0.00000 0.00001 2.64353 R40 2.61950 -0.00001 -0.00001 0.00000 -0.00001 2.61949 R41 2.04843 0.00000 0.00001 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 -0.00001 -0.00002 2.63358 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 -0.00001 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 0.00000 -0.00002 -0.00002 1.56289 A2 1.86316 0.00000 0.00001 0.00007 0.00007 1.86323 A3 1.91280 0.00000 0.00001 -0.00001 0.00000 1.91280 A4 2.11053 0.00000 -0.00001 0.00002 0.00001 2.11054 A5 2.25784 0.00000 0.00001 -0.00002 -0.00001 2.25782 A6 1.78762 -0.00001 -0.00001 0.00000 -0.00002 1.78761 A7 1.78548 0.00000 0.00000 0.00001 0.00001 1.78549 A8 1.95826 0.00000 -0.00001 -0.00004 -0.00005 1.95821 A9 2.00980 0.00000 0.00001 0.00000 0.00000 2.00980 A10 2.12248 0.00000 0.00000 -0.00002 -0.00002 2.12245 A11 2.15089 0.00000 0.00000 0.00002 0.00002 2.15090 A12 1.92905 0.00000 0.00000 0.00000 0.00001 1.92905 A13 2.14424 0.00000 0.00001 0.00000 0.00000 2.14425 A14 2.20988 0.00000 -0.00001 0.00000 -0.00001 2.20987 A15 1.95465 0.00000 0.00001 0.00000 0.00001 1.95466 A16 1.90273 0.00000 0.00002 -0.00003 -0.00002 1.90272 A17 1.85840 0.00000 -0.00001 0.00004 0.00003 1.85843 A18 1.93028 0.00000 0.00000 0.00001 0.00001 1.93030 A19 1.91787 0.00000 -0.00001 -0.00004 -0.00006 1.91782 A20 1.89779 0.00000 0.00000 0.00003 0.00002 1.89781 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86862 0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00007 0.00008 1.91572 A25 1.90767 0.00000 0.00000 -0.00001 0.00000 1.90766 A26 1.92726 0.00000 0.00001 -0.00008 -0.00007 1.92719 A27 1.94336 0.00000 0.00000 -0.00006 -0.00006 1.94329 A28 1.92683 0.00000 0.00000 -0.00001 -0.00001 1.92683 A29 1.88487 0.00000 0.00002 0.00006 0.00008 1.88495 A30 1.91509 0.00000 0.00000 -0.00003 -0.00004 1.91506 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88969 0.00000 -0.00002 0.00004 0.00003 1.88972 A33 1.92181 0.00000 -0.00002 -0.00001 -0.00003 1.92178 A34 1.92640 0.00000 0.00001 -0.00001 0.00000 1.92640 A35 1.92845 0.00000 0.00002 -0.00002 0.00000 1.92845 A36 1.89918 0.00000 0.00000 0.00001 0.00001 1.89918 A37 1.89597 0.00000 0.00000 0.00001 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00002 0.00002 1.89132 A39 1.98455 0.00000 0.00001 0.00003 0.00004 1.98459 A40 2.14462 0.00000 -0.00001 0.00001 0.00000 2.14462 A41 2.15394 0.00000 0.00000 -0.00004 -0.00004 2.15390 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 -0.00002 -0.00001 2.11057 A44 2.24635 0.00000 0.00000 0.00002 0.00002 2.24636 A45 1.99293 0.00000 0.00001 0.00003 0.00004 1.99296 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 -0.00003 -0.00003 2.20848 A48 2.11369 0.00000 -0.00001 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07908 0.00000 0.00001 0.00000 0.00001 2.07909 A51 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A52 2.09972 0.00000 0.00001 0.00000 0.00000 2.09972 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 -0.00001 2.08841 A55 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 A56 2.09472 0.00000 0.00000 -0.00001 -0.00001 2.09472 A57 2.09196 0.00000 0.00000 -0.00004 -0.00004 2.09192 A58 2.09377 0.00000 0.00000 0.00004 0.00004 2.09380 A59 2.09745 0.00000 0.00001 0.00000 0.00001 2.09745 A60 2.08875 0.00000 -0.00001 0.00000 -0.00001 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09985 0.00000 0.00000 0.00001 0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 -0.00001 2.10611 A64 2.08468 0.00000 0.00001 -0.00001 0.00000 2.08468 A65 2.09237 0.00000 -0.00001 0.00001 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00001 0.00002 2.09868 A67 2.13997 0.00000 0.00000 -0.00003 -0.00002 2.13994 A68 2.04410 0.00000 0.00000 0.00001 0.00001 2.04411 A69 2.09317 0.00000 0.00000 -0.00001 -0.00001 2.09316 A70 2.08828 0.00000 0.00000 -0.00001 -0.00001 2.08827 A71 2.10172 0.00000 0.00000 0.00001 0.00002 2.10173 A72 2.06981 0.00000 0.00000 0.00001 0.00001 2.06982 A73 2.07586 0.00000 -0.00001 0.00000 -0.00001 2.07586 A74 2.13751 0.00000 0.00001 -0.00001 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00001 0.00001 2.06265 A76 2.10128 0.00000 0.00000 -0.00001 -0.00001 2.10127 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 -0.00001 -0.00001 2.08137 A79 2.11888 0.00000 0.00000 0.00001 0.00001 2.11890 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05136 0.00000 -0.00001 0.00001 0.00000 2.05136 A83 2.14758 0.00000 0.00000 -0.00001 0.00000 2.14758 A84 3.14083 0.00000 -0.00001 -0.00003 -0.00005 3.14078 A85 3.14279 0.00000 -0.00006 0.00004 -0.00002 3.14277 D1 -0.00009 0.00000 0.00001 0.00002 0.00004 -0.00005 D2 3.12823 0.00000 -0.00001 0.00003 0.00002 3.12825 D3 0.00823 0.00000 -0.00002 0.00001 -0.00001 0.00822 D4 -3.11210 0.00000 -0.00001 0.00005 0.00004 -3.11206 D5 1.24443 0.00000 -0.00005 0.00006 0.00002 1.24445 D6 -0.87049 0.00000 -0.00004 -0.00004 -0.00008 -0.87057 D7 -2.97051 0.00000 -0.00005 0.00006 0.00001 -2.97050 D8 0.00566 0.00000 0.00001 0.00003 0.00004 0.00570 D9 3.08520 0.00000 -0.00001 -0.00005 -0.00006 3.08513 D10 -0.00700 0.00000 -0.00001 -0.00005 -0.00007 -0.00706 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-0.00001 -0.00004 -0.00004 -3.13719 D30 0.94173 0.00000 -0.00001 0.00004 0.00004 0.94176 D31 3.06488 0.00000 -0.00001 0.00011 0.00010 3.06498 D32 -1.10220 0.00000 0.00000 0.00005 0.00005 -1.10215 D33 3.06787 0.00000 0.00002 0.00000 0.00003 3.06790 D34 -1.09215 0.00000 0.00002 0.00007 0.00009 -1.09206 D35 1.02395 0.00000 0.00003 0.00001 0.00004 1.02399 D36 -1.11996 0.00000 0.00001 0.00002 0.00003 -1.11993 D37 1.00320 0.00000 0.00001 0.00008 0.00009 1.00329 D38 3.11930 0.00000 0.00002 0.00002 0.00004 3.11934 D39 -1.03719 0.00000 0.00000 0.00013 0.00013 -1.03706 D40 1.09455 0.00000 -0.00001 0.00004 0.00003 1.09458 D41 -3.12572 0.00000 -0.00002 0.00013 0.00011 -3.12561 D42 3.13164 0.00000 0.00000 0.00007 0.00007 3.13171 D43 -1.01981 0.00000 -0.00001 -0.00002 -0.00002 -1.01983 D44 1.04311 0.00000 -0.00001 0.00007 0.00006 1.04317 D45 1.02737 0.00000 -0.00001 0.00008 0.00007 1.02744 D46 -3.12408 0.00000 -0.00002 0.00000 -0.00002 -3.12410 D47 -1.06117 0.00000 -0.00002 0.00008 0.00006 -1.06111 D48 -0.03123 0.00000 0.00002 0.00015 0.00017 -0.03107 D49 -3.13942 0.00000 0.00000 0.00008 0.00008 -3.13934 D50 2.04157 0.00000 0.00001 0.00015 0.00016 2.04172 D51 -1.06662 0.00000 0.00000 0.00007 0.00007 -1.06655 D52 -2.13258 0.00000 0.00002 0.00018 0.00020 -2.13238 D53 1.04242 0.00000 0.00000 0.00011 0.00011 1.04253 D54 1.00486 0.00000 0.00001 0.00002 0.00003 1.00489 D55 3.10199 0.00000 0.00000 0.00002 0.00002 3.10201 D56 -1.08960 0.00000 0.00002 0.00003 0.00005 -1.08955 D57 -1.13365 0.00000 0.00002 0.00009 0.00011 -1.13355 D58 0.96348 0.00000 0.00000 0.00009 0.00010 0.96357 D59 3.05508 0.00000 0.00002 0.00010 0.00012 3.05520 D60 3.08270 0.00000 0.00003 0.00006 0.00009 3.08280 D61 -1.10335 0.00000 0.00002 0.00006 0.00008 -1.10327 D62 0.98824 0.00000 0.00004 0.00007 0.00011 0.98836 D63 2.36780 0.00000 0.00003 0.00001 0.00004 2.36784 D64 -0.78835 0.00000 0.00000 0.00003 0.00002 -0.78832 D65 -1.76710 0.00000 0.00002 -0.00009 -0.00007 -1.76717 D66 1.35993 0.00000 -0.00001 -0.00007 -0.00008 1.35985 D67 0.30784 0.00000 0.00001 -0.00008 -0.00007 0.30777 D68 -2.84831 0.00000 -0.00002 -0.00007 -0.00009 -2.84840 D69 -0.01461 0.00000 0.00002 -0.00004 -0.00003 -0.01464 D70 3.13827 0.00000 0.00002 0.00006 0.00008 3.13835 D71 3.10360 0.00000 0.00001 -0.00009 -0.00008 3.10353 D72 -0.02670 0.00000 0.00001 0.00002 0.00003 -0.02667 D73 2.83209 0.00000 0.00002 -0.00003 0.00000 2.83209 D74 -0.30783 0.00000 0.00003 -0.00006 -0.00003 -0.30786 D75 -0.32131 0.00000 0.00002 -0.00014 -0.00011 -0.32142 D76 2.82195 0.00000 0.00003 -0.00017 -0.00014 2.82181 D77 3.13136 0.00000 -0.00001 -0.00009 -0.00009 3.13127 D78 -0.02953 0.00000 -0.00001 -0.00008 -0.00008 -0.02962 D79 -0.01188 0.00000 -0.00001 -0.00006 -0.00007 -0.01195 D80 3.11040 0.00000 -0.00001 -0.00004 -0.00006 3.11034 D81 -3.13497 0.00000 -0.00001 0.00008 0.00007 -3.13490 D82 0.00074 0.00000 0.00001 0.00006 0.00007 0.00081 D83 0.00826 0.00000 0.00000 0.00005 0.00005 0.00830 D84 -3.13922 0.00000 0.00002 0.00003 0.00005 -3.13917 D85 0.00725 0.00000 0.00002 0.00001 0.00003 0.00728 D86 3.13901 0.00000 0.00000 0.00003 0.00003 3.13904 D87 -3.11528 0.00000 0.00002 0.00000 0.00002 -3.11527 D88 0.01647 0.00000 0.00000 0.00002 0.00002 0.01649 D89 3.13892 0.00000 -0.00001 0.00011 0.00010 3.13902 D90 0.00110 0.00000 -0.00001 0.00004 0.00004 0.00114 D91 0.00713 0.00000 0.00000 0.00010 0.00010 0.00723 D92 -3.13069 0.00000 0.00001 0.00002 0.00003 -3.13065 D93 3.14070 0.00000 0.00000 -0.00012 -0.00012 3.14057 D94 0.00184 0.00000 0.00000 -0.00009 -0.00009 0.00176 D95 -0.00467 0.00000 -0.00001 -0.00005 -0.00006 -0.00473 D96 3.13966 0.00000 0.00000 -0.00002 -0.00002 3.13964 D97 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D98 -3.13575 0.00000 -0.00001 0.00002 0.00001 -3.13574 D99 3.13877 0.00000 0.00001 -0.00003 -0.00002 3.13875 D100 0.00309 0.00000 -0.00001 -0.00001 -0.00002 0.00307 D101 -3.10864 0.00000 0.00000 -0.00001 -0.00001 -3.10865 D102 0.02609 0.00000 -0.00001 -0.00003 -0.00004 0.02605 D103 0.00133 0.00000 0.00001 0.00006 0.00007 0.00141 D104 3.13607 0.00000 0.00000 0.00004 0.00004 3.13611 D105 -0.02360 0.00000 0.00001 -0.00003 -0.00002 -0.02362 D106 3.10728 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00010 -0.00010 -3.13287 D108 -0.00189 0.00000 -0.00001 -0.00007 -0.00008 -0.00197 D109 3.13981 0.00000 -0.00001 -0.00003 -0.00004 3.13977 D110 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D111 0.00513 0.00000 0.00000 -0.00001 -0.00001 0.00512 D112 -3.13459 0.00000 0.00001 0.00000 0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D114 -0.00014 0.00000 0.00002 0.00001 0.00003 -0.00011 D115 -0.00105 0.00000 -0.00001 -0.00002 -0.00003 -0.00109 D116 3.13958 0.00000 0.00001 0.00000 0.00001 3.13958 D117 0.00053 0.00000 0.00001 0.00002 0.00003 0.00056 D118 3.14121 0.00000 0.00002 0.00002 0.00004 3.14124 D119 -3.14009 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13204 0.00000 0.00000 0.00006 0.00005 3.13209 D122 0.00096 0.00000 0.00000 0.00003 0.00003 0.00099 D123 -0.00866 0.00000 -0.00002 0.00005 0.00004 -0.00862 D124 -3.13973 0.00000 -0.00001 0.00003 0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000973 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-1.323704D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925761 6.672779 2 9 0 -2.016678 10.808470 2.836659 3 9 0 2.401567 9.484069 -0.008955 4 8 0 1.073653 8.395266 4.460026 5 7 0 1.118813 11.162857 5.088402 6 7 0 2.141367 10.899718 5.933069 7 7 0 2.716453 12.529896 4.474483 8 7 0 -0.509273 7.358232 6.484846 9 7 0 3.786211 4.284403 11.984768 10 6 0 3.070581 11.744002 5.525710 11 6 0 1.482514 12.129859 4.227282 12 6 0 -0.105795 10.394659 5.141511 13 6 0 -0.065343 9.168612 4.188166 14 6 0 -1.363807 8.315533 4.368350 15 6 0 -1.367997 7.099379 3.431007 16 6 0 -1.496585 7.856759 5.796991 17 6 0 -2.208033 7.236813 8.038147 18 6 0 -0.889338 7.009094 7.764239 19 6 0 2.996627 4.747786 11.273021 20 6 0 0.111167 6.432843 8.681752 21 6 0 -0.107171 6.404137 10.064322 22 6 0 0.833282 5.849649 10.917517 23 6 0 2.017760 5.320535 10.392588 24 6 0 2.251748 5.352476 9.013772 25 6 0 1.302041 5.905772 8.169140 26 6 0 0.056838 9.654407 2.746507 27 6 0 1.182220 9.332336 1.990204 28 6 0 1.304477 9.809381 0.695250 29 6 0 0.340677 10.608747 0.103183 30 6 0 -0.787719 10.936512 0.846470 31 6 0 -0.908121 10.458337 2.139867 32 1 0 4.036205 11.799318 6.007795 33 1 0 0.825340 12.505912 3.456416 34 1 0 0.919498 7.960305 5.317136 35 1 0 -2.220439 8.950542 4.131534 36 1 0 -2.756266 7.023209 8.943481 37 1 0 -1.010051 6.833278 10.484798 38 1 0 0.659109 5.832737 11.987200 39 1 0 3.170946 4.943510 8.610228 40 1 0 1.477394 5.927354 7.100067 41 1 0 1.958587 8.715425 2.422178 42 1 0 0.471643 10.964754 -0.911387 43 1 0 -1.573650 11.558520 0.435079 44 1 0 -0.944800 11.045815 4.893733 45 1 0 -0.215803 10.058833 6.173081 46 1 0 -0.485384 6.482597 3.612319 47 1 0 -2.261585 6.493517 3.598030 48 1 0 -1.360480 7.421079 2.387195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896592 0.000000 3 F 8.727078 5.419636 0.000000 4 O 4.652344 4.243704 4.787550 0.000000 5 N 5.466796 3.876498 5.517865 2.838390 0.000000 6 N 5.978343 5.185115 6.113871 3.095505 1.352154 7 N 7.655996 5.296066 5.429312 4.449064 2.190467 8 N 2.553459 5.242678 7.427088 2.771460 4.367596 9 N 9.349739 12.646140 13.145461 8.993270 10.098911 10 C 7.255806 5.829788 6.015595 4.041960 2.082875 11 C 6.608633 3.990519 5.078441 3.764110 1.344953 12 C 4.095002 3.022426 5.800287 2.419317 1.446586 13 C 4.035084 2.885032 4.878625 1.403312 2.487903 14 C 2.848254 2.997841 5.891037 2.440486 3.845664 15 C 3.718683 3.812006 5.632912 2.949552 5.044108 16 C 1.734162 4.212678 7.180023 2.946793 4.274657 17 C 1.718461 6.312592 9.542244 4.991435 5.931502 18 C 2.540029 6.323542 8.796482 4.085661 5.333528 19 C 8.192834 11.534180 12.250283 7.963594 9.106527 20 C 3.986595 7.605192 9.491275 4.753994 6.024994 21 C 4.705185 8.676605 10.828234 6.063586 6.993442 22 C 6.079391 9.900123 11.621373 6.945296 7.892420 23 C 6.761618 10.172816 11.210461 6.748378 7.941991 24 C 6.292569 9.281382 9.924823 5.602061 7.103000 25 C 4.975559 7.967791 8.994131 4.472948 6.096020 26 C 5.262869 2.374754 3.622063 2.357010 2.981222 27 C 6.428614 3.623315 2.346586 2.643844 3.599120 28 C 7.598457 4.076014 1.343629 4.028218 4.600669 29 C 7.839844 3.615095 2.350477 4.941542 5.075918 30 C 6.918693 2.342561 3.607338 4.793791 4.656188 31 C 5.594890 1.355364 4.064562 3.683318 3.646733 32 H 8.052263 6.904728 6.650841 4.770731 3.124347 33 H 6.774440 3.367860 4.860537 4.238669 2.133847 34 H 4.139675 4.783925 5.734599 0.973443 3.216891 35 H 2.846584 2.273788 6.228262 3.356678 4.118318 36 H 2.454821 7.222774 10.620978 6.054105 6.856716 37 H 4.433077 8.678103 11.348333 6.563498 7.238674 38 H 6.778839 10.754076 12.660020 7.962207 8.730115 39 H 7.115229 9.728478 9.772355 5.791151 7.436046 40 H 4.914220 7.362776 8.002656 3.636401 5.620131 41 H 6.572452 4.511692 2.587944 2.244645 3.715359 42 H 8.874132 4.501558 2.594497 5.984711 6.037842 43 H 7.356418 2.554689 4.505870 5.763210 5.390670 44 H 4.133980 2.331696 6.137880 3.359712 2.076076 45 H 3.536331 3.864817 6.737844 2.713800 2.043672 46 H 4.210827 4.653997 5.518782 2.609119 5.163052 47 H 3.469663 4.388449 6.610502 3.934908 5.954077 48 H 4.613244 3.479516 4.914312 3.342255 5.238732 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457855 6.418176 0.000000 9 N 9.115425 11.204326 7.625533 0.000000 10 C 1.319923 1.359454 5.741975 9.893289 0.000000 11 C 2.203870 1.320510 5.642006 11.271060 2.087285 12 C 2.435443 3.601284 3.344732 9.965596 3.472420 13 C 3.303178 4.372482 2.957920 9.973815 4.272666 14 C 4.627375 5.866911 2.475118 10.039049 5.723432 15 C 5.746174 6.874743 3.182820 10.375778 6.757313 16 C 4.744767 6.429380 1.302482 8.885846 6.003604 17 C 6.063456 8.060210 2.305053 7.760380 7.381792 18 C 5.260732 7.369089 1.379562 6.862766 6.565921 19 C 8.191020 10.337303 6.483238 1.159634 9.054506 20 C 5.624050 7.852559 2.463267 5.388103 6.850339 21 C 6.506414 8.760370 3.726209 4.831129 7.694886 22 C 7.215192 9.470202 4.871021 3.508391 8.295811 23 C 7.143520 9.353450 5.080212 2.595385 8.127476 24 C 6.346244 8.505084 4.247560 3.510295 7.327256 25 C 5.535700 7.715573 2.868335 4.833111 6.648337 26 C 4.006275 4.281109 4.423583 11.317713 4.601416 27 C 4.350039 4.330117 5.192307 11.495813 4.677804 28 C 5.415161 4.865952 6.543489 12.811620 5.495018 29 C 6.108578 5.333235 7.212066 13.893923 6.176162 30 C 5.869787 5.289667 6.683780 13.756202 6.118318 31 C 4.886980 4.783234 5.352436 12.533008 5.380235 32 H 2.098875 2.150938 6.372770 9.605241 1.080692 33 H 3.231965 2.147870 6.119738 12.210355 3.146998 34 H 3.242297 4.981995 1.940986 8.135577 4.357411 35 H 5.105896 6.107561 3.316869 10.932794 6.143455 36 H 6.933737 8.958024 3.347551 7.717155 8.241310 37 H 6.869178 9.080868 4.065214 5.634785 8.084511 38 H 8.032676 10.272561 5.828220 3.489428 9.083452 39 H 6.610872 8.652410 4.887959 3.492921 7.467999 40 H 5.150451 7.212664 2.524432 5.647144 6.232996 41 H 4.138949 4.397329 4.943438 10.696602 4.476686 42 H 7.045480 6.041229 8.286945 14.897123 6.985551 43 H 6.668078 5.972047 7.441438 14.664113 6.893317 44 H 3.259753 3.972787 4.039752 10.880346 4.124336 45 H 2.514148 4.193985 2.734332 9.117887 3.749560 46 H 5.638853 6.896732 3.003118 9.652796 6.632370 47 H 6.652293 7.873177 3.485977 10.573240 7.727583 48 H 6.077589 6.861353 4.185600 11.333162 6.940623 11 12 13 14 15 11 C 0.000000 12 C 2.523778 0.000000 13 C 3.341612 1.553607 0.000000 14 C 4.761357 2.550125 1.564039 0.000000 15 C 5.836539 3.921460 2.559672 1.535467 0.000000 16 C 5.440441 2.967303 2.521454 1.506359 2.487576 17 C 7.216974 4.773038 4.810959 3.917112 4.685113 18 C 6.660178 4.353698 4.258026 3.669327 4.360523 19 C 10.316490 8.894245 8.894635 8.911603 9.277775 20 C 7.360631 5.317553 5.263830 4.932089 5.495682 21 C 8.329587 6.337061 6.494096 6.138132 6.787776 22 C 9.199010 7.409536 7.556931 7.334805 7.902865 23 C 9.201325 7.604606 7.592225 7.529705 7.943000 24 C 8.332775 6.780562 6.574062 6.590288 6.879062 25 C 7.369536 5.594519 5.325788 5.230649 5.568097 26 C 3.217625 2.512065 1.526206 2.537950 3.004473 27 C 3.594556 3.566266 2.532638 3.629287 3.683153 28 C 4.229842 4.701134 3.806239 4.779434 4.687280 29 C 4.541560 5.062601 4.350394 5.133785 5.129293 30 C 4.243575 4.382466 3.848926 4.427759 4.662633 31 C 3.586979 3.107676 2.563043 3.124963 3.627827 32 H 3.130627 4.458663 5.201380 6.632093 7.611481 33 H 1.080522 2.857262 3.530771 4.814901 5.834550 34 H 4.346257 2.647291 1.924706 2.497971 3.087281 35 H 4.881504 2.752681 2.166842 1.092308 2.155040 36 H 8.141723 5.731200 5.869995 4.953874 5.685108 37 H 8.568731 6.484738 6.781875 6.303424 7.067877 38 H 10.027365 8.261941 8.513391 8.264583 8.883804 39 H 8.585140 7.244588 6.919515 7.065978 7.216239 40 H 6.835494 5.128279 4.622225 4.608481 4.788725 41 H 3.891452 3.804769 2.724038 3.871149 3.833471 42 H 5.365189 6.107047 5.433223 6.185699 6.097687 43 H 4.903812 5.065538 4.698118 5.102119 5.376041 44 H 2.740649 1.090563 2.189785 2.811767 4.230014 45 H 3.310522 1.090420 2.180600 2.759359 4.195817 46 H 6.011852 4.217434 2.778977 2.168609 1.091925 47 H 6.795777 4.716850 3.511107 2.172358 1.092459 48 H 5.800098 4.242955 2.823960 2.173715 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431722 0.000000 18 C 2.226511 1.365957 0.000000 19 C 7.735734 6.614238 5.703138 0.000000 20 C 3.596422 2.537574 1.474756 4.228471 0.000000 21 C 4.717065 3.035186 2.503626 3.719948 1.399998 22 C 5.972986 4.411869 3.775565 2.453680 2.420787 23 C 6.316848 5.203157 4.267396 1.435752 2.792720 24 C 5.537971 4.938848 3.764590 2.454526 2.420644 25 C 4.155208 3.756255 2.486645 3.721106 1.399556 26 C 3.866538 6.243065 5.750701 10.267362 6.753411 27 C 4.883129 7.243110 6.559595 10.510988 7.370959 28 C 6.138929 8.536626 7.913598 11.847884 8.752669 29 C 6.585471 8.990524 8.553492 12.890703 9.543726 30 C 5.873247 8.211291 7.955531 12.701755 9.081998 31 C 4.526483 6.845268 6.597817 11.457397 7.748536 32 H 6.797056 7.995579 7.091707 8.861570 7.166242 33 H 5.699496 7.612951 7.191138 11.225075 8.043404 34 H 2.465449 4.208181 3.188259 7.078651 3.782483 35 H 2.119923 4.265987 4.328695 9.791924 5.699095 36 H 3.490273 1.079730 2.208219 6.610604 2.939252 37 H 4.822838 2.753924 2.728905 4.585198 2.160660 38 H 6.860202 5.078085 4.649183 2.674166 3.403873 39 H 6.179577 5.875366 4.633383 2.675661 3.403744 40 H 3.776926 4.022071 2.685648 4.594888 2.150309 41 H 4.905597 7.147455 6.289662 9.754850 6.914145 42 H 7.650875 10.058447 9.631510 13.909925 10.615860 43 H 6.516063 8.768480 8.653447 13.591707 9.854887 44 H 3.360122 5.098195 4.953584 9.792616 6.061656 45 H 2.575069 3.925717 3.505188 8.033449 4.421329 46 H 2.771938 4.808775 4.204618 8.591875 5.104654 47 H 2.697977 4.502221 4.416580 9.465825 5.610514 48 H 3.440210 5.717129 5.413345 10.251281 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385586 0.000000 23 C 2.407755 1.399464 0.000000 24 C 2.788215 2.425586 1.398894 0.000000 25 C 2.413703 2.788631 2.408003 1.386176 0.000000 26 C 8.008844 9.046792 9.005011 7.912197 6.708781 27 C 8.684945 9.588941 9.348409 8.143322 7.066466 28 C 10.068166 10.972522 10.709663 9.484679 8.431916 29 C 10.821442 11.825460 11.689725 10.520418 9.386259 30 C 10.294386 11.398676 11.425336 10.350104 9.126716 31 C 8.937284 10.065765 10.152103 9.127166 7.871645 32 H 7.920287 8.352403 8.079304 7.333618 6.846966 33 H 9.042437 9.998697 10.057932 9.170088 8.123968 34 H 5.100145 5.985530 5.825357 4.716014 3.535728 35 H 6.793236 8.061657 8.386900 7.535436 6.162853 36 H 2.942319 4.261328 5.271654 5.279819 4.279968 37 H 1.084506 2.133694 3.385932 3.872470 3.401222 38 H 2.147357 1.083902 2.156634 3.407113 3.872503 39 H 3.872192 3.407248 2.156106 1.083986 2.147862 40 H 3.394846 3.872189 3.391301 2.142983 1.083574 41 H 8.246925 9.036026 8.663499 7.405706 6.430612 42 H 11.899598 12.892558 12.729004 11.540157 10.427791 43 H 11.020007 12.176454 12.286687 11.258003 10.001943 44 H 6.998699 8.151545 8.473075 7.720541 6.495893 45 H 5.339510 6.428646 6.726404 6.025623 4.851393 46 H 6.463555 7.450195 7.320394 6.159932 4.928714 47 H 6.816335 7.972933 8.115091 7.141597 5.825798 48 H 7.844950 8.946976 8.939301 7.825524 6.543398 26 27 28 29 30 26 C 0.000000 27 C 1.393631 0.000000 28 C 2.405884 1.385433 0.000000 29 C 2.824623 2.428635 1.385078 0.000000 30 C 2.442788 2.786067 2.381298 1.390390 0.000000 31 C 1.394798 2.379034 2.720966 2.393784 1.384206 32 H 5.574227 5.511105 6.296453 7.066741 7.117159 33 H 3.037376 3.514076 3.889073 3.883080 3.446273 34 H 3.197233 3.608320 4.992907 5.876614 5.635535 35 H 2.756759 4.038459 4.997068 5.053373 4.097367 36 H 7.296523 8.318161 9.606545 10.029856 9.206015 37 H 8.305309 9.121922 10.490447 11.129086 10.477754 38 H 10.017899 10.604752 11.989092 12.811773 12.339275 39 H 8.140850 8.187890 9.476671 10.605430 10.576533 40 H 5.904438 6.147498 7.491443 8.494937 8.326457 41 H 2.145582 1.081631 2.146364 3.402946 3.867594 42 H 3.907590 3.404253 2.147040 1.083164 2.162603 43 H 3.409815 3.868996 3.377987 2.162608 1.083432 44 H 2.747704 3.986315 4.920902 4.979242 4.051785 45 H 3.461113 4.469757 5.690352 6.120109 5.428646 46 H 3.332269 3.678746 4.772881 5.479191 5.251542 47 H 4.011409 4.743816 5.669029 5.993400 5.429878 48 H 2.669391 3.205593 3.958366 4.274562 3.880743 31 32 33 34 35 31 C 0.000000 32 H 6.419147 0.000000 33 H 2.988436 4.161546 0.000000 34 H 4.435695 4.992884 4.912606 0.000000 35 H 2.821766 7.126112 4.730033 3.499347 0.000000 36 H 7.842507 8.807220 8.543759 5.247834 5.211196 37 H 9.098863 8.376742 9.216593 5.630104 6.805278 38 H 10.991922 9.097150 10.832044 7.006004 8.928829 39 H 9.429617 7.383998 9.447411 5.001452 8.073540 40 H 7.129100 6.497732 7.548430 2.760975 5.623685 41 H 3.366816 5.165611 4.089216 3.167127 4.521220 42 H 3.386792 7.828006 4.645210 6.929775 6.060974 43 H 2.135330 7.910981 3.972554 6.557242 4.569865 44 H 2.816070 5.159390 2.707611 3.629773 2.568730 45 H 4.111656 4.597409 3.801637 2.534831 3.068353 46 H 4.260673 7.379064 6.166250 2.657765 3.061169 47 H 4.435978 8.580247 6.760034 3.902061 2.514615 48 H 3.080704 7.835938 5.637072 3.751482 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336878 0.000000 38 H 4.727180 2.458534 0.000000 39 H 6.290313 4.956407 4.301626 0.000000 40 H 4.745835 4.297032 4.956069 2.473187 0.000000 41 H 8.223188 8.795517 10.074134 7.347729 5.466949 42 H 11.093854 12.212188 13.883309 11.584591 9.516844 43 H 9.713935 11.119460 13.085156 11.537010 9.243428 44 H 5.988592 7.000695 8.947959 8.245594 6.077300 45 H 4.831572 5.442972 7.240811 6.601233 4.560191 46 H 5.819833 6.901392 8.477665 6.380958 4.040442 47 H 5.394361 7.007806 8.907595 7.552287 5.154102 48 H 6.715013 8.126468 9.937890 8.086922 5.700518 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950601 2.519674 0.000000 44 H 4.468663 5.975977 4.531877 0.000000 45 H 4.538940 7.175162 6.084199 1.772654 0.000000 46 H 3.517805 6.439686 6.086393 4.761937 4.406772 47 H 4.912164 6.913562 6.010971 4.912859 4.850525 48 H 3.562690 5.176384 4.579806 4.426538 4.754047 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774111 1.771577 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322731 0.0729757 0.0655154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5577604692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5153069317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000237 -0.000001 -0.000026 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2349 2288. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 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 0.000007403 0.000002129 -0.000002820 2 9 0.000005432 0.000003664 -0.000002597 3 9 0.000004212 -0.000002341 -0.000004141 4 8 0.000005391 0.000000747 -0.000008608 5 7 0.000019558 0.000001588 -0.000003892 6 7 0.000003468 0.000009691 -0.000004920 7 7 0.000012396 0.000000795 -0.000005070 8 7 -0.000012629 0.000009397 0.000004397 9 7 0.000001006 -0.000002514 -0.000001581 10 6 -0.000009003 -0.000010681 0.000010628 11 6 -0.000009889 -0.000003728 0.000008016 12 6 -0.000008829 -0.000009868 0.000004596 13 6 -0.000003589 0.000001545 -0.000004011 14 6 0.000004570 -0.000003629 0.000010615 15 6 -0.000003272 -0.000000145 -0.000004180 16 6 0.000000250 0.000006882 -0.000008143 17 6 -0.000001529 0.000002072 0.000001917 18 6 -0.000002587 -0.000011050 0.000006893 19 6 0.000004029 -0.000001927 -0.000003059 20 6 -0.000000267 0.000000310 0.000001741 21 6 -0.000004135 0.000002046 0.000000598 22 6 0.000004932 -0.000003930 -0.000002726 23 6 -0.000005609 -0.000001455 -0.000001589 24 6 0.000000196 -0.000003309 0.000002574 25 6 0.000005180 -0.000003286 -0.000001966 26 6 -0.000004225 0.000004263 -0.000003899 27 6 0.000004165 0.000003420 -0.000000863 28 6 -0.000003601 0.000001838 0.000005006 29 6 -0.000001299 0.000002474 -0.000005071 30 6 -0.000002625 0.000001618 0.000003034 31 6 -0.000001732 0.000001022 0.000000830 32 1 0.000002093 -0.000000332 -0.000001738 33 1 -0.000000226 0.000001164 -0.000000884 34 1 -0.000008165 0.000000621 0.000006657 35 1 0.000004579 0.000002996 0.000004181 36 1 0.000003576 0.000001172 0.000000965 37 1 -0.000000905 -0.000000483 -0.000000106 38 1 -0.000001005 -0.000001215 0.000001354 39 1 -0.000000132 -0.000002059 -0.000002122 40 1 -0.000000060 -0.000001705 0.000000335 41 1 -0.000000085 0.000000941 -0.000001018 42 1 -0.000000422 0.000001726 0.000000333 43 1 0.000000591 0.000001252 0.000000317 44 1 -0.000001572 -0.000002393 0.000002805 45 1 0.000000783 0.000004088 0.000000877 46 1 -0.000001059 -0.000000667 -0.000001665 47 1 -0.000002894 -0.000000457 -0.000001138 48 1 -0.000002466 -0.000002284 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019558 RMS 0.000004625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014912 RMS 0.000003458 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= 8.44D-09 DEPred=-1.32D-09 R=-6.38D+00 Trust test=-6.38D+00 RLast= 8.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00058 0.00192 0.00299 0.00457 Eigenvalues --- 0.00653 0.00801 0.00970 0.01136 0.01418 Eigenvalues --- 0.01645 0.01675 0.01867 0.01960 0.02007 Eigenvalues --- 0.02061 0.02084 0.02148 0.02152 0.02172 Eigenvalues --- 0.02180 0.02201 0.02218 0.02233 0.02244 Eigenvalues --- 0.02266 0.02293 0.02355 0.02398 0.02591 Eigenvalues --- 0.02728 0.02926 0.03230 0.04211 0.04567 Eigenvalues --- 0.04744 0.05006 0.05269 0.05365 0.05499 Eigenvalues --- 0.05638 0.05737 0.06271 0.06433 0.06912 Eigenvalues --- 0.07472 0.08160 0.08333 0.08950 0.10998 Eigenvalues --- 0.12725 0.13783 0.14147 0.15046 0.15180 Eigenvalues --- 0.15507 0.15673 0.15823 0.15910 0.15958 Eigenvalues --- 0.15980 0.16001 0.16039 0.16332 0.16744 Eigenvalues --- 0.18252 0.19136 0.19621 0.20438 0.20746 Eigenvalues --- 0.21431 0.22027 0.22262 0.22648 0.23135 Eigenvalues --- 0.23515 0.23775 0.24284 0.24399 0.24672 Eigenvalues --- 0.24996 0.25304 0.25450 0.26141 0.26988 Eigenvalues --- 0.27527 0.28972 0.29369 0.29861 0.30900 Eigenvalues --- 0.32041 0.33345 0.33793 0.34132 0.34156 Eigenvalues --- 0.34455 0.34664 0.34720 0.35198 0.35263 Eigenvalues --- 0.35451 0.35461 0.35511 0.35555 0.35575 Eigenvalues --- 0.35581 0.35924 0.36071 0.36391 0.36691 Eigenvalues --- 0.37514 0.37644 0.39406 0.40649 0.41640 Eigenvalues --- 0.42211 0.42873 0.43678 0.43761 0.45173 Eigenvalues --- 0.45776 0.45899 0.46779 0.47318 0.47536 Eigenvalues --- 0.47816 0.48177 0.48305 0.49417 0.51044 Eigenvalues --- 0.52114 0.53021 0.54054 0.55480 0.58704 Eigenvalues --- 0.63033 0.66635 1.24909 Eigenvalue 1 is 1.61D-08 Eigenvector: D65 D63 D67 D75 D76 1 -0.32652 -0.31475 -0.31444 0.29913 0.29748 D73 D74 D66 D64 D68 1 0.28831 0.28666 -0.25057 -0.23879 -0.23849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-6.06758299D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00929 0.03927 0.94773 -0.00915 0.01287 Iteration 1 RMS(Cart)= 0.00022049 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 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24742 0.00001 0.00001 0.00000 0.00001 3.24743 R3 2.56127 -0.00001 -0.00001 0.00000 -0.00002 2.56125 R4 2.53909 0.00001 0.00002 0.00000 0.00002 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83954 0.00001 0.00002 0.00000 0.00002 1.83956 R7 2.55520 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54159 -0.00001 -0.00002 0.00000 -0.00001 2.54158 R9 2.73365 0.00001 0.00003 0.00000 0.00003 2.73368 R10 2.49429 -0.00001 -0.00002 0.00000 -0.00002 2.49427 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56901 R12 2.49540 0.00001 0.00002 0.00000 0.00002 2.49542 R13 2.46133 0.00000 -0.00001 0.00000 -0.00001 2.46133 R14 2.60699 0.00001 0.00001 0.00000 0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06060 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88411 0.00001 0.00003 0.00000 0.00003 2.88414 R23 2.90161 0.00001 0.00002 0.00000 0.00002 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00001 0.00000 0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78688 0.00001 0.00001 0.00000 0.00002 2.78690 R32 2.71318 0.00000 0.00001 -0.00001 0.00001 2.71318 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64478 0.00001 0.00001 0.00000 0.00001 2.64479 R35 2.61838 0.00001 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 -0.00001 2.64460 R38 2.04828 0.00000 0.00001 0.00000 0.00001 2.04828 R39 2.64353 0.00000 0.00000 -0.00001 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63358 0.00001 0.00001 0.00000 0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00001 0.00002 0.00000 0.00001 1.56290 A2 1.86323 -0.00001 -0.00006 0.00000 -0.00006 1.86317 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11054 0.00000 -0.00002 0.00000 -0.00002 2.11052 A5 2.25782 0.00000 0.00002 0.00000 0.00002 2.25784 A6 1.78761 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78549 0.00000 -0.00001 0.00000 -0.00001 1.78547 A8 1.95821 0.00001 0.00004 0.00000 0.00004 1.95826 A9 2.00980 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12245 0.00000 0.00002 0.00000 0.00002 2.12248 A11 2.15090 0.00000 -0.00002 0.00000 -0.00002 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00001 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90272 0.00000 0.00003 0.00000 0.00004 1.90276 A17 1.85843 0.00000 -0.00004 -0.00001 -0.00005 1.85839 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91782 0.00000 0.00004 0.00000 0.00004 1.91786 A20 1.89781 0.00000 -0.00002 0.00000 -0.00002 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92936 0.00000 -0.00001 0.00000 -0.00002 1.92934 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91572 -0.00001 -0.00007 0.00000 -0.00007 1.91565 A25 1.90766 0.00000 0.00000 0.00000 0.00001 1.90767 A26 1.92719 0.00001 0.00008 0.00000 0.00008 1.92727 A27 1.94329 0.00001 0.00006 -0.00001 0.00005 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92682 A29 1.88495 0.00000 -0.00006 0.00000 -0.00006 1.88490 A30 1.91506 0.00000 0.00003 0.00000 0.00004 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88972 0.00000 -0.00004 0.00000 -0.00004 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92640 0.00000 0.00001 0.00000 0.00001 1.92641 A35 1.92845 0.00000 0.00002 0.00000 0.00002 1.92847 A36 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89597 0.00000 -0.00001 0.00000 -0.00001 1.89596 A38 1.89132 0.00000 -0.00002 0.00000 -0.00002 1.89130 A39 1.98459 -0.00001 -0.00003 0.00000 -0.00003 1.98456 A40 2.14462 0.00000 -0.00001 0.00001 0.00000 2.14462 A41 2.15390 0.00001 0.00004 -0.00001 0.00003 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11057 0.00000 0.00002 0.00000 0.00002 2.11059 A44 2.24636 0.00000 -0.00002 0.00000 -0.00002 2.24634 A45 1.99296 -0.00001 -0.00003 0.00000 -0.00003 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20848 0.00000 0.00003 0.00000 0.00003 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00001 2.09042 A50 2.07909 0.00000 0.00000 0.00000 -0.00001 2.07908 A51 2.10651 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09972 0.00000 0.00000 0.00000 0.00001 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00001 2.08841 A55 2.10002 0.00000 -0.00001 0.00000 -0.00001 2.10001 A56 2.09472 0.00000 0.00001 0.00000 0.00001 2.09472 A57 2.09192 0.00001 0.00004 0.00000 0.00004 2.09196 A58 2.09380 -0.00001 -0.00004 0.00000 -0.00004 2.09377 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 -0.00001 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08468 0.00000 0.00001 0.00000 0.00000 2.08469 A65 2.09237 0.00000 -0.00001 0.00000 -0.00001 2.09237 A66 2.09868 0.00000 -0.00001 0.00000 -0.00002 2.09867 A67 2.13994 0.00001 0.00003 0.00000 0.00002 2.13997 A68 2.04411 0.00000 -0.00001 0.00000 -0.00001 2.04409 A69 2.09316 0.00000 0.00001 0.00000 0.00001 2.09316 A70 2.08827 0.00000 0.00001 0.00000 0.00001 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06982 0.00000 -0.00001 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00001 0.00000 0.00001 2.13751 A75 2.06265 0.00000 -0.00001 0.00000 -0.00001 2.06264 A76 2.10127 0.00000 0.00001 0.00000 0.00001 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 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-0.00001 -0.00016 -0.03123 D49 -3.13934 0.00000 -0.00008 0.00000 -0.00008 -3.13942 D50 2.04172 0.00000 -0.00015 -0.00001 -0.00016 2.04157 D51 -1.06655 0.00000 -0.00008 0.00000 -0.00008 -1.06663 D52 -2.13238 0.00000 -0.00019 0.00000 -0.00019 -2.13256 D53 1.04253 0.00000 -0.00011 0.00001 -0.00011 1.04243 D54 1.00489 0.00000 -0.00003 0.00001 -0.00002 1.00486 D55 3.10201 0.00000 -0.00003 0.00001 -0.00002 3.10198 D56 -1.08955 0.00000 -0.00004 0.00001 -0.00003 -1.08959 D57 -1.13355 0.00000 -0.00010 0.00002 -0.00008 -1.13363 D58 0.96357 0.00000 -0.00010 0.00002 -0.00008 0.96349 D59 3.05520 0.00000 -0.00011 0.00002 -0.00009 3.05511 D60 3.08280 0.00000 -0.00007 0.00001 -0.00006 3.08274 D61 -1.10327 0.00000 -0.00007 0.00001 -0.00006 -1.10333 D62 0.98836 0.00000 -0.00008 0.00001 -0.00007 0.98829 D63 2.36784 -0.00001 -0.00003 -0.00009 -0.00012 2.36772 D64 -0.78832 -0.00001 -0.00004 -0.00006 -0.00010 -0.78843 D65 -1.76717 0.00000 0.00007 -0.00010 -0.00003 -1.76720 D66 1.35985 0.00000 0.00006 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D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13904 0.00000 -0.00003 0.00000 -0.00003 3.13901 D87 -3.11527 0.00000 0.00001 0.00000 0.00000 -3.11526 D88 0.01649 0.00000 -0.00002 0.00000 -0.00002 0.01648 D89 3.13902 0.00000 -0.00012 0.00000 -0.00012 3.13891 D90 0.00114 0.00000 -0.00005 0.00000 -0.00004 0.00109 D91 0.00723 0.00000 -0.00010 0.00000 -0.00010 0.00714 D92 -3.13065 0.00000 -0.00002 0.00000 -0.00003 -3.13068 D93 3.14057 0.00000 0.00012 0.00000 0.00012 3.14069 D94 0.00176 0.00000 0.00009 0.00000 0.00009 0.00184 D95 -0.00473 0.00000 0.00005 0.00000 0.00005 -0.00468 D96 3.13964 0.00000 0.00001 0.00000 0.00002 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13574 0.00000 -0.00002 0.00000 -0.00002 -3.13576 D99 3.13875 0.00000 0.00004 0.00000 0.00004 3.13879 D100 0.00307 0.00000 0.00001 0.00000 0.00001 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00001 -3.10865 D102 0.02605 0.00000 0.00002 0.00000 0.00002 0.02607 D103 0.00141 0.00000 -0.00007 0.00000 -0.00007 0.00134 D104 3.13611 0.00000 -0.00005 -0.00001 -0.00005 3.13606 D105 -0.02362 0.00000 0.00003 0.00000 0.00003 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13287 0.00000 0.00010 0.00000 0.00010 -3.13277 D108 -0.00197 0.00000 0.00007 0.00000 0.00008 -0.00189 D109 3.13977 0.00000 0.00003 0.00000 0.00003 3.13981 D110 0.00008 0.00000 0.00002 0.00000 0.00002 0.00009 D111 0.00512 0.00000 0.00001 0.00001 0.00002 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00109 0.00000 0.00002 0.00000 0.00003 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00056 0.00000 -0.00002 0.00000 -0.00002 0.00054 D118 3.14124 0.00000 -0.00002 0.00000 -0.00002 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13209 0.00000 -0.00006 0.00000 -0.00006 3.13203 D122 0.00099 0.00000 -0.00003 0.00000 -0.00003 0.00096 D123 -0.00862 0.00000 -0.00005 0.00000 -0.00006 -0.00867 D124 -3.13971 0.00000 -0.00003 0.00000 -0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001183 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-1.011514D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991732 7.926058 6.672914 2 9 0 -2.016737 10.808372 2.836410 3 9 0 2.401842 9.484263 -0.008818 4 8 0 1.073552 8.395193 4.459983 5 7 0 1.118783 11.162747 5.088439 6 7 0 2.141121 10.899734 5.933398 7 7 0 2.716599 12.529651 4.474680 8 7 0 -0.509364 7.358193 6.484853 9 7 0 3.786648 4.284769 11.984545 10 6 0 3.070445 11.743924 5.526133 11 6 0 1.482690 12.129615 4.227269 12 6 0 -0.105880 10.394600 5.141452 13 6 0 -0.065421 9.168569 4.188089 14 6 0 -1.363899 8.315534 4.368356 15 6 0 -1.368280 7.099377 3.431002 16 6 0 -1.496634 7.856821 5.797020 17 6 0 -2.208025 7.237024 8.038255 18 6 0 -0.889381 7.009090 7.764275 19 6 0 2.996903 4.747995 11.272874 20 6 0 0.111146 6.432784 8.681744 21 6 0 -0.107163 6.404009 10.064319 22 6 0 0.833363 5.849570 10.917476 23 6 0 2.017870 5.320571 10.392508 24 6 0 2.251800 5.352524 9.013686 25 6 0 1.302034 5.905768 8.169089 26 6 0 0.056818 9.654380 2.746426 27 6 0 1.182318 9.332438 1.990230 28 6 0 1.304652 9.809488 0.695285 29 6 0 0.340828 10.608754 0.103112 30 6 0 -0.787654 10.936432 0.846310 31 6 0 -0.908129 10.458260 2.139704 32 1 0 4.035964 11.799302 6.008421 33 1 0 0.825704 12.505564 3.456187 34 1 0 0.919320 7.960274 5.317111 35 1 0 -2.220488 8.950624 4.131614 36 1 0 -2.756212 7.023555 8.943647 37 1 0 -1.010066 6.833065 10.484834 38 1 0 0.659214 5.832634 11.987166 39 1 0 3.171017 4.943634 8.610105 40 1 0 1.477363 5.927372 7.100014 41 1 0 1.958714 8.715612 2.422273 42 1 0 0.471851 10.964766 -0.911448 43 1 0 -1.573598 11.558375 0.434846 44 1 0 -0.944866 11.045774 4.893647 45 1 0 -0.215940 10.058802 6.173023 46 1 0 -0.485682 6.482533 3.612188 47 1 0 -2.261883 6.493558 3.598131 48 1 0 -1.360888 7.421058 2.387182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896643 0.000000 3 F 8.727210 5.419634 0.000000 4 O 4.652277 4.243737 4.787548 0.000000 5 N 5.466539 3.876687 5.517751 2.838372 0.000000 6 N 5.977944 5.185312 6.114038 3.095704 1.352149 7 N 7.655740 5.296339 5.429109 4.448996 2.190466 8 N 2.553427 5.242809 7.427184 2.771478 4.367547 9 N 9.349805 12.646147 13.145082 8.993081 10.098533 10 C 7.255425 5.830034 6.015712 4.042061 2.082865 11 C 6.608444 3.990760 5.078106 3.763969 1.344945 12 C 4.094779 3.022548 5.800230 2.419316 1.446603 13 C 4.035032 2.885069 4.878636 1.403316 2.487913 14 C 2.848248 2.997882 5.891213 2.440473 3.845628 15 C 3.718735 3.811913 5.633282 2.949658 5.044160 16 C 1.734157 4.212763 7.180143 2.946756 4.274534 17 C 1.718465 6.312710 9.542345 4.991406 5.931304 18 C 2.540035 6.323711 8.796568 4.085674 5.333450 19 C 8.192891 11.534239 12.250017 7.963468 9.106240 20 C 3.986617 7.605365 9.491295 4.754003 6.024925 21 C 4.705210 8.676840 10.828258 6.063620 6.993419 22 C 6.079429 9.900324 11.621318 6.945294 7.892337 23 C 6.761661 10.172936 11.210324 6.748325 7.941821 24 C 6.292609 9.281456 9.924685 5.601993 7.102815 25 C 4.975595 7.967887 8.994074 4.472908 6.095884 26 C 5.262895 2.374748 3.622078 2.357027 2.981269 27 C 6.428696 3.623308 2.346589 2.643849 3.599023 28 C 7.598570 4.076004 1.343637 4.028223 4.600614 29 C 7.839969 3.615091 2.350486 4.941564 5.075983 30 C 6.918788 2.342551 3.607343 4.793810 4.656327 31 C 5.594947 1.355356 4.064570 3.683340 3.646877 32 H 8.051837 6.904983 6.651085 4.770902 3.124342 33 H 6.774365 3.368094 4.859911 4.238417 2.133846 34 H 4.139529 4.783928 5.734626 0.973453 3.216816 35 H 2.846534 2.273828 6.228474 3.356640 4.118220 36 H 2.454834 7.222880 10.621075 6.054067 6.856466 37 H 4.433099 8.678412 11.348423 6.563577 7.238731 38 H 6.778872 10.754302 12.659968 7.962215 8.730048 39 H 7.115268 9.728489 9.772143 5.791039 7.435802 40 H 4.914261 7.362826 8.002601 3.636340 5.619978 41 H 6.572538 4.511692 2.587932 2.244648 3.715157 42 H 8.874272 4.501552 2.594513 5.984732 6.037910 43 H 7.356515 2.554679 4.505874 5.763232 5.390859 44 H 4.133773 2.331843 6.137829 3.359710 2.076120 45 H 3.536030 3.864933 6.737807 2.713833 2.043650 46 H 4.210949 4.653907 5.519046 2.609260 5.163141 47 H 3.469730 4.388386 6.610955 3.934988 5.954094 48 H 4.613261 3.479345 4.914852 3.342445 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457767 6.418069 0.000000 9 N 9.114928 11.203623 7.625500 0.000000 10 C 1.319910 1.359459 5.741847 9.892574 0.000000 11 C 2.203864 1.320520 5.641936 11.270545 2.087289 12 C 2.435437 3.601308 3.344741 9.965427 3.472419 13 C 3.303311 4.372487 2.957984 9.973698 4.272759 14 C 4.627376 5.866903 2.475135 10.039000 5.723435 15 C 5.746355 6.874837 3.182881 10.375857 6.757490 16 C 4.744595 6.429250 1.302478 8.885837 6.003429 17 C 6.063080 8.059956 2.305036 7.760484 7.381405 18 C 5.260529 7.368930 1.379567 6.862788 6.565680 19 C 8.190621 10.336740 6.483223 1.159634 9.053919 20 C 5.623864 7.852360 2.463278 5.388115 6.850075 21 C 6.506215 8.760205 3.726232 4.831170 7.694609 22 C 7.214944 9.469936 4.871037 3.508437 8.295451 23 C 7.143243 9.353061 5.080214 2.595389 8.127052 24 C 6.346020 8.504692 4.247556 3.510250 7.326882 25 C 5.535528 7.715275 2.868336 4.833079 6.648048 26 C 4.006497 4.281178 4.423672 11.317561 4.601621 27 C 4.350206 4.329975 5.192405 11.495557 4.677916 28 C 5.415361 4.865872 6.543592 12.811331 5.495194 29 C 6.108842 5.333361 7.212184 13.893700 6.176453 30 C 5.870054 5.289916 6.683892 13.756058 6.118637 31 C 4.887222 4.783454 5.352546 12.532909 5.380510 32 H 2.098876 2.150929 6.372632 9.604396 1.080692 33 H 3.231963 2.147881 6.119694 12.209896 3.147005 34 H 3.242381 4.981878 1.940943 8.135452 4.357411 35 H 5.105790 6.107533 3.316854 10.932722 6.143385 36 H 6.933270 8.957702 3.347533 7.717320 8.240826 37 H 6.869014 9.080808 4.065256 5.634839 8.084295 38 H 8.032413 10.272308 5.828237 3.489518 9.083079 39 H 6.610641 8.651930 4.887944 3.492842 7.467592 40 H 5.150335 7.212363 2.524431 5.647087 6.232759 41 H 4.139041 4.397006 4.943537 10.696297 4.476670 42 H 7.045751 6.041369 8.287064 14.896875 6.985859 43 H 6.668359 5.972389 7.441553 14.664008 6.893676 44 H 3.259713 3.972877 4.039784 10.880223 4.124339 45 H 2.514026 4.193954 2.734342 9.117783 3.749458 46 H 5.639129 6.896821 3.003256 9.652944 6.632606 47 H 6.652391 7.873248 3.485984 10.573335 7.727694 48 H 6.077903 6.861580 4.185685 11.333261 6.940958 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341553 1.553605 0.000000 14 C 4.761323 2.550060 1.564036 0.000000 15 C 5.836555 3.921452 2.559723 1.535477 0.000000 16 C 5.440337 2.967202 2.521450 1.506359 2.487618 17 C 7.216817 4.772920 4.810966 3.917128 4.685179 18 C 6.660099 4.353706 4.258094 3.669363 4.360590 19 C 10.316090 8.894141 8.894576 8.911582 9.277865 20 C 7.360528 5.317589 5.263898 4.932121 5.495756 21 C 8.329547 6.337147 6.494198 6.138184 6.787846 22 C 9.198884 7.409583 7.556997 7.334842 7.902945 23 C 9.201070 7.604582 7.592233 7.529712 7.943094 24 C 8.332484 6.780515 6.574048 6.590281 6.879160 25 C 7.369318 5.594499 5.325801 5.230654 5.568191 26 C 3.217577 2.512080 1.526220 2.538031 3.004595 27 C 3.594269 3.566209 2.532646 3.629435 3.683468 28 C 4.229609 4.701101 3.806252 4.779593 4.687580 29 C 4.541534 5.062635 4.350426 5.133932 5.129486 30 C 4.243705 4.382538 3.848954 4.427863 4.662698 31 C 3.587112 3.107756 2.563072 3.125042 3.627848 32 H 3.130626 4.458665 5.201512 6.632117 7.611717 33 H 1.080526 2.857295 3.530626 4.814848 5.834471 34 H 4.346096 2.647231 1.924677 2.497886 3.087339 35 H 4.881461 2.752527 2.166796 1.092306 2.155048 36 H 8.141521 5.731046 5.869989 4.953891 5.685188 37 H 8.568804 6.484891 6.782030 6.303508 7.067941 38 H 10.027267 8.262003 8.513469 8.264626 8.883879 39 H 8.584756 7.244490 6.919453 7.065947 7.216340 40 H 6.835241 5.128230 4.622212 4.608474 4.788833 41 H 3.891019 3.804666 2.724041 3.871312 3.833880 42 H 5.365173 6.107083 5.433255 6.185850 6.097884 43 H 4.904047 5.065640 4.698149 5.102205 5.376036 44 H 2.740767 1.090565 2.189779 2.811713 4.229972 45 H 3.310525 1.090418 2.180626 2.759278 4.195803 46 H 6.011851 4.217484 2.779042 2.168628 1.091927 47 H 6.795791 4.716812 3.511151 2.172376 1.092462 48 H 5.800204 4.242994 2.824057 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365958 0.000000 19 C 7.735739 6.614325 5.703159 0.000000 20 C 3.596452 2.537603 1.474765 4.228483 0.000000 21 C 4.717111 3.035205 2.503636 3.719975 1.400000 22 C 5.973024 4.411913 3.775581 2.453708 2.420792 23 C 6.316868 5.203218 4.267413 1.435755 2.792728 24 C 5.537979 4.938911 3.764606 2.454498 2.420651 25 C 4.155221 3.756311 2.486663 3.721089 1.399563 26 C 3.866595 6.243123 5.750796 10.267280 6.753490 27 C 4.883225 7.243190 6.559686 10.510819 7.371008 28 C 6.139040 8.536725 7.913698 11.847692 8.752720 29 C 6.585590 8.990646 8.553619 12.890570 9.543814 30 C 5.873345 8.211404 7.955665 12.701687 9.082109 31 C 4.526564 6.845363 6.597948 11.457364 7.748655 32 H 6.796873 7.995124 7.091416 8.860872 7.165917 33 H 5.699435 7.612908 7.191131 11.224731 8.043363 34 H 2.465330 4.208088 3.188222 7.078574 3.782476 35 H 2.119893 4.265961 4.328698 9.791877 5.699098 36 H 3.490290 1.079728 2.208209 6.610734 2.939276 37 H 4.822906 2.753913 2.728918 4.585229 2.160666 38 H 6.860242 5.078116 4.649194 2.674218 3.403876 39 H 6.179570 5.875435 4.633397 2.675617 3.403750 40 H 3.776933 4.022134 2.685671 4.594856 2.150316 41 H 4.905698 7.147531 6.289742 9.754638 6.914173 42 H 7.651000 10.058578 9.631640 13.909775 10.615945 43 H 6.516159 8.768603 8.653593 13.591674 9.855017 44 H 3.360052 5.098108 4.953625 9.792553 6.061725 45 H 2.574932 3.925548 3.505189 8.033400 4.421388 46 H 2.772036 4.808929 4.204766 8.592039 5.104809 47 H 2.698000 4.502260 4.416592 9.465913 5.610533 48 H 3.440249 5.717179 5.413424 10.251396 6.539501 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788218 2.425579 1.398891 0.000000 25 C 2.413706 2.788628 2.408002 1.386175 0.000000 26 C 8.008955 9.046859 9.005010 7.912172 6.708794 27 C 8.685009 9.588945 9.348343 8.143246 7.066449 28 C 10.068232 10.972522 10.709584 9.484588 8.431890 29 C 10.821562 11.825518 11.689697 10.520366 9.386265 30 C 10.294543 11.398782 11.425356 10.350089 9.126744 31 C 8.937450 10.065887 10.152147 9.127175 7.871688 32 H 7.919911 8.351933 8.078792 7.333199 6.846648 33 H 9.042490 9.998657 10.057730 9.169817 8.123770 34 H 5.100158 5.985528 5.825333 4.715987 3.535709 35 H 6.793260 8.061666 8.386880 7.535404 6.162833 36 H 2.942313 4.261372 5.271737 5.279909 4.280041 37 H 1.084508 2.133699 3.385935 3.872474 3.401230 38 H 2.147357 1.083905 2.156637 3.407113 3.872503 39 H 3.872195 3.407244 2.156106 1.083987 2.147858 40 H 3.394851 3.872184 3.391294 2.142976 1.083572 41 H 8.246953 9.035989 8.663398 7.405606 6.430579 42 H 11.899715 12.892609 12.728965 11.540094 10.427790 43 H 11.020193 12.176594 12.286735 11.258009 10.001986 44 H 6.998827 8.151634 8.473088 7.720524 6.495901 45 H 5.339619 6.428725 6.726425 6.025626 4.851414 46 H 6.463702 7.450353 7.320565 6.160107 4.928887 47 H 6.816335 7.972959 8.115155 7.141676 5.825861 48 H 7.845040 8.947079 8.939424 7.825657 6.543524 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574487 5.511314 6.296733 7.067114 7.117530 33 H 3.037136 3.513535 3.888546 3.882795 3.446238 34 H 3.197237 3.608343 4.992929 5.876638 5.635542 35 H 2.756836 4.038614 4.997261 5.053570 4.097520 36 H 7.296569 8.318231 9.606638 10.029973 9.206122 37 H 8.305481 9.122046 10.490580 11.129281 10.477988 38 H 10.017979 10.604763 11.989100 12.811847 12.339402 39 H 8.140767 8.187752 9.476509 10.605304 10.576447 40 H 5.904427 6.147472 7.491408 8.494920 8.326451 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409817 3.868990 3.377981 2.162604 1.083431 44 H 2.747710 3.986260 4.920871 4.979279 4.051865 45 H 3.461145 4.469731 5.690340 6.120151 5.428716 46 H 3.332336 3.678985 4.773075 5.479273 5.251522 47 H 4.011554 4.744165 5.669398 5.993671 5.430009 48 H 2.669583 3.206063 3.958815 4.274836 3.880817 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988437 4.161547 0.000000 34 H 4.435698 4.992947 4.912378 0.000000 35 H 2.821871 7.126048 4.730020 3.499227 0.000000 36 H 7.842591 8.806643 8.543697 5.247737 5.211166 37 H 9.099100 8.376407 9.216788 5.630142 6.805335 38 H 10.992064 9.096645 10.832050 7.006007 8.928843 39 H 9.429561 7.383568 9.447018 5.001407 8.073486 40 H 7.129108 6.497506 7.548161 2.760950 5.623660 41 H 3.366817 5.165712 4.088572 3.167170 4.521373 42 H 3.386801 7.828406 4.644944 6.929801 6.061183 43 H 2.135332 7.911382 3.972696 6.557246 4.570003 44 H 2.816154 5.159379 2.707803 3.629713 2.568571 45 H 4.111733 4.597295 3.801692 2.534802 3.068162 46 H 4.260643 7.379380 6.166115 2.657915 3.061181 47 H 4.436047 8.580402 6.759996 3.902076 2.514655 48 H 3.080720 7.836352 5.637034 3.751611 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336786 0.000000 38 H 4.727202 2.458528 0.000000 39 H 6.290419 4.956412 4.301629 0.000000 40 H 4.745920 4.297045 4.956067 2.473173 0.000000 41 H 8.223254 8.795598 10.074098 7.347569 5.466923 42 H 11.093982 12.212382 13.883376 11.584451 9.516822 43 H 9.714054 11.119729 13.085322 11.536942 9.243430 44 H 5.988465 7.000896 8.948067 8.245524 6.077276 45 H 4.831362 5.443136 7.240901 6.601196 4.560186 46 H 5.820006 6.901530 8.477819 6.381131 4.040628 47 H 5.394423 7.007781 8.907611 7.552387 5.154193 48 H 6.715070 8.126548 9.937987 8.087061 5.700661 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468570 5.976017 4.531994 0.000000 45 H 4.538877 7.175204 6.084293 1.772639 0.000000 46 H 3.518183 6.439764 6.086315 4.761949 4.406851 47 H 4.912596 6.913848 6.011029 4.912796 4.850455 48 H 3.563265 5.176655 4.579766 4.426512 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774106 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322662 0.0729772 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5518894028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5094361254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000082 0.000027 0.000016 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2266 860. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3288 3003. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 0.000000097 0.000000434 0.000000786 2 9 0.000000288 0.000001489 0.000001159 3 9 -0.000000593 0.000000087 -0.000000354 4 8 0.000000542 0.000000409 -0.000000722 5 7 0.000001492 -0.000001185 0.000000440 6 7 0.000000755 -0.000000636 0.000000048 7 7 0.000002261 -0.000000691 0.000000658 8 7 0.000000944 0.000000254 0.000000141 9 7 0.000000427 -0.000002862 -0.000001286 10 6 0.000001685 -0.000000867 -0.000000593 11 6 0.000000450 0.000000069 0.000000152 12 6 0.000000604 0.000000949 0.000000724 13 6 -0.000000264 -0.000000879 0.000000412 14 6 -0.000000209 0.000001723 -0.000000125 15 6 -0.000001723 0.000000507 -0.000000303 16 6 -0.000000985 0.000001141 0.000000644 17 6 0.000000407 0.000000493 0.000000613 18 6 -0.000000684 0.000000175 0.000000127 19 6 -0.000000655 -0.000002550 -0.000001546 20 6 -0.000000354 -0.000000554 -0.000000796 21 6 -0.000000216 -0.000000114 0.000000070 22 6 -0.000000567 -0.000001072 0.000000251 23 6 0.000000188 -0.000001735 -0.000001065 24 6 0.000000133 -0.000001648 -0.000002057 25 6 -0.000000670 -0.000001033 -0.000001144 26 6 0.000000001 0.000001288 0.000000158 27 6 -0.000000612 0.000000423 0.000000087 28 6 -0.000000977 0.000000862 -0.000000516 29 6 -0.000000420 0.000000956 0.000000822 30 6 -0.000000289 0.000001486 0.000000688 31 6 0.000000112 0.000001152 -0.000000004 32 1 0.000001342 -0.000001827 -0.000000119 33 1 0.000001131 0.000000171 0.000000850 34 1 -0.000000505 -0.000000850 0.000000700 35 1 0.000000129 0.000001300 0.000000915 36 1 0.000000065 0.000000602 0.000000443 37 1 0.000000572 -0.000000532 -0.000000125 38 1 0.000000306 -0.000001387 -0.000000602 39 1 -0.000000697 -0.000001889 -0.000001566 40 1 -0.000000584 -0.000000898 -0.000000787 41 1 -0.000000668 -0.000000231 -0.000000416 42 1 -0.000000493 0.000001223 0.000000391 43 1 0.000000174 0.000001836 0.000001101 44 1 0.000001199 0.000000411 0.000001013 45 1 0.000000394 0.000000187 0.000000227 46 1 -0.000001104 0.000000683 -0.000000088 47 1 -0.000001123 0.000001701 0.000000260 48 1 -0.000001306 0.000001428 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000001332 RMS 0.000000241 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -9.68D-09 DEPred=-1.01D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 9.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00203 0.00277 0.00361 0.00457 Eigenvalues --- 0.00709 0.00896 0.01033 0.01149 0.01360 Eigenvalues --- 0.01634 0.01783 0.01864 0.01885 0.01966 Eigenvalues --- 0.02072 0.02092 0.02127 0.02152 0.02157 Eigenvalues --- 0.02179 0.02200 0.02221 0.02227 0.02236 Eigenvalues --- 0.02265 0.02326 0.02413 0.02451 0.02602 Eigenvalues --- 0.02759 0.03113 0.03447 0.04282 0.04619 Eigenvalues --- 0.04801 0.05066 0.05373 0.05471 0.05565 Eigenvalues --- 0.05679 0.05791 0.06061 0.06842 0.07144 Eigenvalues --- 0.07734 0.08301 0.08349 0.08897 0.10984 Eigenvalues --- 0.13373 0.13835 0.14356 0.15100 0.15292 Eigenvalues --- 0.15432 0.15722 0.15846 0.15953 0.15971 Eigenvalues --- 0.15983 0.16040 0.16080 0.16287 0.16954 Eigenvalues --- 0.18582 0.18858 0.19738 0.20594 0.20820 Eigenvalues --- 0.21654 0.21992 0.22354 0.22762 0.22898 Eigenvalues --- 0.23729 0.23905 0.24269 0.24414 0.24840 Eigenvalues --- 0.25046 0.25359 0.25623 0.26759 0.27424 Eigenvalues --- 0.27950 0.29140 0.29482 0.29969 0.31714 Eigenvalues --- 0.32567 0.33323 0.33684 0.34024 0.34377 Eigenvalues --- 0.34536 0.34604 0.34831 0.35186 0.35382 Eigenvalues --- 0.35492 0.35510 0.35529 0.35559 0.35588 Eigenvalues --- 0.35825 0.35910 0.36139 0.36400 0.36926 Eigenvalues --- 0.37849 0.37925 0.39922 0.41151 0.41742 Eigenvalues --- 0.42899 0.43477 0.43899 0.43934 0.45480 Eigenvalues --- 0.45834 0.46441 0.47137 0.47530 0.47893 Eigenvalues --- 0.48167 0.48364 0.49171 0.49836 0.51369 Eigenvalues --- 0.52071 0.53026 0.54194 0.55551 0.58996 Eigenvalues --- 0.63029 0.66849 1.26191 Eigenvalue 1 is 2.27D-06 Eigenvector: D5 D7 D6 D76 D31 1 0.38816 0.38597 0.38012 0.23166 0.18668 D75 D37 D32 D30 D34 1 0.18230 0.17171 0.17143 0.16742 0.15668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-3.26561418D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.45247 0.01278 0.05772 0.38297 0.09405 Iteration 1 RMS(Cart)= 0.00008251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00002 -0.00002 3.27706 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56126 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00001 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00001 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64562 R34 2.64479 0.00000 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0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.293228D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.926024 6.672926 2 9 0 -2.016690 10.808375 2.836432 3 9 0 2.401892 9.484204 -0.008764 4 8 0 1.073557 8.395162 4.460032 5 7 0 1.118817 11.162770 5.088405 6 7 0 2.141238 10.899780 5.933264 7 7 0 2.716500 12.529789 4.474562 8 7 0 -0.509391 7.358183 6.484860 9 7 0 3.786677 4.284844 11.984537 10 6 0 3.070479 11.744038 5.525948 11 6 0 1.482588 12.129706 4.227249 12 6 0 -0.105829 10.394597 5.141495 13 6 0 -0.065397 9.168562 4.188133 14 6 0 -1.363903 8.315570 4.368387 15 6 0 -1.368334 7.099422 3.431013 16 6 0 -1.496664 7.856832 5.797041 17 6 0 -2.208057 7.236956 8.038256 18 6 0 -0.889413 7.009032 7.764268 19 6 0 2.996894 4.748007 11.272867 20 6 0 0.111118 6.432728 8.681734 21 6 0 -0.107197 6.403949 10.064311 22 6 0 0.833338 5.849534 10.917466 23 6 0 2.017860 5.320566 10.392499 24 6 0 2.251798 5.352523 9.013680 25 6 0 1.302023 5.905742 8.169080 26 6 0 0.056859 9.654370 2.746468 27 6 0 1.182358 9.332411 1.990281 28 6 0 1.304703 9.809449 0.695331 29 6 0 0.340893 10.608724 0.103150 30 6 0 -0.787593 10.936414 0.846337 31 6 0 -0.908078 10.458255 2.139734 32 1 0 4.036035 11.799444 6.008156 33 1 0 0.825513 12.505647 3.456237 34 1 0 0.919237 7.960141 5.317097 35 1 0 -2.220467 8.950698 4.131653 36 1 0 -2.756255 7.023470 8.943637 37 1 0 -1.010113 6.832984 10.484823 38 1 0 0.659182 5.832590 11.987155 39 1 0 3.171026 4.943658 8.610099 40 1 0 1.477362 5.927353 7.100006 41 1 0 1.958743 8.715576 2.422330 42 1 0 0.471923 10.964728 -0.911413 43 1 0 -1.573528 11.558361 0.434861 44 1 0 -0.944832 11.045766 4.893733 45 1 0 -0.215836 10.058784 6.173067 46 1 0 -0.485738 6.482567 3.612173 47 1 0 -2.261937 6.493612 3.598167 48 1 0 -1.360968 7.421108 2.387194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896672 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652287 4.243737 4.787549 0.000000 5 N 5.466631 3.876646 5.517699 2.838407 0.000000 6 N 5.978124 5.185277 6.113877 3.095717 1.352145 7 N 7.655825 5.296209 5.429069 4.449114 2.190465 8 N 2.553420 5.242786 7.427158 2.771458 4.367611 9 N 9.349790 12.646081 13.144970 8.992992 10.098513 10 C 7.255584 5.829945 6.015555 4.042134 2.082859 11 C 6.608483 3.990643 5.078150 3.764082 1.344948 12 C 4.094840 3.022568 5.800228 2.419314 1.446605 13 C 4.035056 2.885070 4.878636 1.403315 2.487915 14 C 2.848255 2.997848 5.891211 2.440480 3.845630 15 C 3.718706 3.811854 5.633280 2.949687 5.044172 16 C 1.734147 4.212747 7.180142 2.946765 4.274591 17 C 1.718466 6.312736 9.542341 4.991404 5.931418 18 C 2.540030 6.323712 8.796543 4.085655 5.333551 19 C 8.192875 11.534190 12.249930 7.963397 9.106257 20 C 3.986612 7.605354 9.491253 4.753967 6.025011 21 C 4.705198 8.676829 10.828219 6.063584 6.993506 22 C 6.079415 9.900297 11.621260 6.945242 7.892396 23 C 6.761649 10.172895 11.210246 6.748260 7.941853 24 C 6.292608 9.281418 9.924606 5.601930 7.102844 25 C 4.975596 7.967861 8.994011 4.472856 6.095938 26 C 5.262919 2.374748 3.622077 2.357028 2.981224 27 C 6.428711 3.623307 2.346589 2.643851 3.598976 28 C 7.598586 4.076006 1.343636 4.028227 4.600558 29 C 7.839987 3.615092 2.350487 4.941566 5.075914 30 C 6.918810 2.342552 3.607344 4.793812 4.656262 31 C 5.594975 1.355358 4.064568 3.683343 3.646822 32 H 8.052029 6.904892 6.650871 4.770964 3.124333 33 H 6.774333 3.367938 4.860074 4.238539 2.133851 34 H 4.139482 4.783911 5.734616 0.973457 3.216980 35 H 2.846562 2.273783 6.228474 3.356642 4.118186 36 H 2.454830 7.222909 10.621072 6.054066 6.856588 37 H 4.433081 8.678411 11.348397 6.563550 7.238833 38 H 6.778853 10.754276 12.659912 7.962164 8.730110 39 H 7.115269 9.728440 9.772048 5.790968 7.435808 40 H 4.914276 7.362802 8.002534 3.636290 5.620025 41 H 6.572550 4.511691 2.587931 2.244649 3.715130 42 H 8.874288 4.501553 2.594515 5.984735 6.037840 43 H 7.356541 2.554684 4.505873 5.763236 5.390796 44 H 4.133790 2.331893 6.137876 3.359716 2.076110 45 H 3.536137 3.864983 6.737779 2.713791 2.043667 46 H 4.210928 4.653838 5.519004 2.609269 5.163154 47 H 3.469666 4.388344 6.610967 3.935000 5.954103 48 H 4.613233 3.479277 4.914885 3.342507 5.238885 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457914 6.418191 0.000000 9 N 9.114973 11.203755 7.625487 0.000000 10 C 1.319912 1.359455 5.742012 9.892719 0.000000 11 C 2.203867 1.320519 5.642005 11.270590 2.087285 12 C 2.435451 3.601304 3.344742 9.965335 3.472424 13 C 3.303307 4.372510 2.957965 9.973620 4.272768 14 C 4.627417 5.866907 2.475124 10.038972 5.723467 15 C 5.746397 6.874864 3.182880 10.375874 6.757535 16 C 4.744725 6.429326 1.302480 8.885826 6.003554 17 C 6.063302 8.060103 2.305038 7.760473 7.381627 18 C 5.260735 7.369093 1.379567 6.862776 6.565904 19 C 8.190715 10.336910 6.483214 1.159634 9.054112 20 C 5.624057 7.852545 2.463280 5.388103 6.850315 21 C 6.506420 8.760392 3.726230 4.831163 7.694863 22 C 7.215113 9.470117 4.871031 3.508434 8.295688 23 C 7.143362 9.353233 5.080209 2.595384 8.127258 24 C 6.346120 8.504863 4.247560 3.510239 7.327072 25 C 5.535663 7.715452 2.868344 4.833066 6.648254 26 C 4.006414 4.281126 4.423651 11.317476 4.601535 27 C 4.350083 4.329951 5.192383 11.495459 4.677809 28 C 5.415216 4.865800 6.543569 12.811231 5.495040 29 C 6.108698 5.333221 7.212158 13.893604 6.176270 30 C 5.869942 5.289757 6.683867 13.755974 6.118475 31 C 4.887141 4.783330 5.352525 12.532832 5.380390 32 H 2.098871 2.150927 6.372828 9.604609 1.080691 33 H 3.231966 2.147883 6.119714 12.209913 3.147002 34 H 3.242595 4.982138 1.940877 8.135403 4.357676 35 H 5.105800 6.107465 3.316846 10.932692 6.143364 36 H 6.933510 8.957859 3.347539 7.717326 8.241067 37 H 6.869245 9.080995 4.065250 5.634834 8.084561 38 H 8.032589 10.272491 5.828228 3.489521 9.083324 39 H 6.610696 8.652089 4.887949 3.492835 7.467749 40 H 5.150442 7.212530 2.524454 5.647071 6.232938 41 H 4.138926 4.397053 4.943516 10.696192 4.476604 42 H 7.045597 6.041215 8.287038 14.896777 6.985659 43 H 6.668257 5.972202 7.441530 14.663930 6.893507 44 H 3.259719 3.972830 4.039748 10.880108 4.124318 45 H 2.514076 4.193970 2.734343 9.117658 3.749495 46 H 5.639170 6.896879 3.003265 9.652979 6.632669 47 H 6.652439 7.873268 3.485958 10.573344 7.727741 48 H 6.077929 6.861595 4.185692 11.333287 6.940982 11 12 13 14 15 11 C 0.000000 12 C 2.523791 0.000000 13 C 3.341581 1.553607 0.000000 14 C 4.761308 2.550058 1.564034 0.000000 15 C 5.836566 3.921459 2.559729 1.535483 0.000000 16 C 5.440371 2.967223 2.521456 1.506359 2.487615 17 C 7.216899 4.772974 4.810981 3.917135 4.685162 18 C 6.660194 4.353733 4.258087 3.669358 4.360577 19 C 10.316169 8.894076 8.894515 8.911560 9.277879 20 C 7.360633 5.317590 5.263876 4.932113 5.495755 21 C 8.329646 6.337143 6.494174 6.138171 6.787841 22 C 9.198972 7.409553 7.556957 7.334824 7.902947 23 C 9.201153 7.604531 7.592180 7.529694 7.943106 24 C 8.332576 6.780467 6.573998 6.590272 6.879185 25 C 7.369421 5.594473 5.325764 5.230650 5.568209 26 C 3.217562 2.512082 1.526222 2.538025 3.004586 27 C 3.594305 3.566205 2.532646 3.629435 3.683474 28 C 4.229619 4.701104 3.806255 4.779590 4.687572 29 C 4.541480 5.062641 4.350428 5.133920 5.129457 30 C 4.243610 4.382550 3.848957 4.427843 4.662652 31 C 3.587025 3.107769 2.563076 3.125023 3.627809 32 H 3.130622 4.458670 5.201516 6.632160 7.611772 33 H 1.080527 2.857276 3.530655 4.814800 5.834455 34 H 4.346309 2.647295 1.924667 2.497821 3.087253 35 H 4.881377 2.752511 2.166790 1.092306 2.155053 36 H 8.141606 5.731103 5.870005 4.953895 5.685167 37 H 8.568900 6.484903 6.782014 6.303493 7.067924 38 H 10.027353 8.261973 8.513428 8.264604 8.883876 39 H 8.584841 7.244427 6.919395 7.065939 7.216373 40 H 6.835346 5.128209 4.622180 4.608483 4.788867 41 H 3.891111 3.804658 2.724041 3.871320 3.833906 42 H 5.365115 6.107089 5.433258 6.185837 6.097852 43 H 4.903925 5.065658 4.698153 5.102182 5.375980 44 H 2.740710 1.090566 2.189789 2.811686 4.229958 45 H 3.310524 1.090418 2.180617 2.759297 4.195824 46 H 6.011889 4.217479 2.779026 2.168625 1.091927 47 H 6.795790 4.716815 3.511154 2.172381 1.092462 48 H 5.800217 4.243016 2.824090 2.173753 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226545 1.365958 0.000000 19 C 7.735731 6.614310 5.703147 0.000000 20 C 3.596455 2.537601 1.474765 4.228470 0.000000 21 C 4.717105 3.035195 2.503634 3.719965 1.400003 22 C 5.973016 4.411902 3.775575 2.453701 2.420789 23 C 6.316863 5.203209 4.267406 1.435750 2.792721 24 C 5.537987 4.938912 3.764606 2.454492 2.420649 25 C 4.155234 3.756315 2.486667 3.721080 1.399565 26 C 3.866596 6.243136 5.750787 10.267214 6.753466 27 C 4.883228 7.243194 6.559668 10.510743 7.370974 28 C 6.139040 8.536730 7.913681 11.847615 8.752687 29 C 6.585584 8.990655 8.553605 12.890498 9.543785 30 C 5.873336 8.211419 7.955656 12.701624 9.082087 31 C 4.526558 6.845384 6.597944 11.457306 7.748638 32 H 6.797022 7.995391 7.091686 8.861138 7.166214 33 H 5.699416 7.612919 7.191166 11.224775 8.043414 34 H 2.465278 4.208048 3.188176 7.078535 3.782437 35 H 2.119894 4.265983 4.328702 9.791854 5.699096 36 H 3.490291 1.079728 2.208217 6.610732 2.939286 37 H 4.822894 2.753898 2.728916 4.585221 2.160670 38 H 6.860229 5.078100 4.649187 2.674216 3.403873 39 H 6.179580 5.875437 4.633397 2.675619 3.403748 40 H 3.776962 4.022150 2.685684 4.594845 2.150323 41 H 4.905706 7.147529 6.289720 9.754556 6.914134 42 H 7.650993 10.058586 9.631625 13.909701 10.615915 43 H 6.516148 8.768625 8.653589 13.591617 9.855001 44 H 3.360028 5.098117 4.953611 9.792463 6.061691 45 H 2.574977 3.925632 3.505226 8.033303 4.421379 46 H 2.772043 4.808919 4.204761 8.592070 5.104818 47 H 2.697973 4.502206 4.416546 9.465911 5.610503 48 H 3.440251 5.717165 5.413418 10.251421 6.539508 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407758 1.399461 0.000000 24 C 2.788222 2.425583 1.398888 0.000000 25 C 2.413713 2.788629 2.407996 1.386173 0.000000 26 C 8.008931 9.046818 9.004953 7.912117 6.708753 27 C 8.684976 9.588894 9.348275 8.143178 7.066395 28 C 10.068202 10.972473 10.709516 9.484520 8.431836 29 C 10.821536 11.825474 11.689634 10.520302 9.386215 30 C 10.294523 11.398746 11.425302 10.350035 9.126703 31 C 8.937434 10.065854 10.152098 9.127127 7.871654 32 H 7.920236 8.352246 8.079069 7.333448 6.846907 33 H 9.042527 9.998692 10.057773 9.169877 8.123835 34 H 5.100131 5.985497 5.825293 4.715943 3.535659 35 H 6.793251 8.061650 8.386863 7.535397 6.162833 36 H 2.942316 4.261374 5.271742 5.279922 4.280056 37 H 1.084508 2.133698 3.385935 3.872479 3.401237 38 H 2.147351 1.083906 2.156642 3.407117 3.872505 39 H 3.872200 3.407249 2.156108 1.083988 2.147854 40 H 3.394860 3.872186 3.391288 2.142972 1.083573 41 H 8.246914 9.035932 8.663324 7.405532 6.430520 42 H 11.899688 12.892564 12.728900 11.540029 10.427739 43 H 11.020181 12.176564 12.286688 11.257961 10.001951 44 H 6.998784 8.151569 8.473009 7.720455 6.495853 45 H 5.339607 6.428676 6.726345 6.025546 4.851363 46 H 6.463711 7.450370 7.320592 6.160145 4.928917 47 H 6.816301 7.972936 8.115150 7.141686 5.825860 48 H 7.845042 8.947088 8.939445 7.825692 6.543551 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405895 1.385435 0.000000 29 C 2.824641 2.428642 1.385080 0.000000 30 C 2.442792 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379029 2.720964 2.393792 1.384206 32 H 5.574387 5.511175 6.296536 7.066893 7.117343 33 H 3.037166 3.513658 3.888664 3.882829 3.446183 34 H 3.197224 3.608333 4.992920 5.876625 5.635527 35 H 2.756829 4.038613 4.997258 5.053559 4.097499 36 H 7.296585 8.318236 9.606645 10.029985 9.206141 37 H 8.305467 9.122024 10.490562 11.129266 10.477980 38 H 10.017938 10.604714 11.989053 12.811805 12.339368 39 H 8.140701 8.187671 9.476426 10.605226 10.576379 40 H 5.904387 6.147418 7.491352 8.494869 8.326409 41 H 2.145592 1.081631 2.146358 3.402946 3.867588 42 H 3.907609 3.404262 2.147048 1.083164 2.162606 43 H 3.409819 3.868990 3.377980 2.162603 1.083431 44 H 2.747747 3.986297 4.920922 4.979336 4.051925 45 H 3.461140 4.469705 5.690325 6.120153 5.428737 46 H 3.332295 3.678952 4.773028 5.479209 5.251449 47 H 4.011558 4.744180 5.669406 5.993665 5.429986 48 H 2.669602 3.206108 3.958836 4.274820 3.880770 31 32 33 34 35 31 C 0.000000 32 H 6.419325 0.000000 33 H 2.988366 4.161546 0.000000 34 H 4.435684 4.993219 4.912556 0.000000 35 H 2.821850 7.126039 4.729888 3.499174 0.000000 36 H 7.842615 8.806939 8.543704 5.247703 5.211187 37 H 9.099094 8.376746 9.216813 5.630121 6.805324 38 H 10.992033 9.096972 10.832078 7.005981 8.928823 39 H 9.429501 7.383776 9.447084 5.001359 8.073478 40 H 7.129074 6.497723 7.548239 2.760887 5.623671 41 H 3.366816 5.165610 4.088742 3.167165 4.521379 42 H 3.386799 7.828159 4.644978 6.929788 6.061171 43 H 2.135333 7.911190 3.972588 6.557232 4.569979 44 H 2.816210 5.159361 2.707723 3.629748 2.568525 45 H 4.111758 4.597336 3.801672 2.534833 3.068186 46 H 4.260580 7.379454 6.166132 2.657809 3.061179 47 H 4.436029 8.580463 6.759959 3.901961 2.514677 48 H 3.080683 7.836379 5.637028 3.751563 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336783 0.000000 38 H 4.727198 2.458522 0.000000 39 H 6.290432 4.956417 4.301636 0.000000 40 H 4.745942 4.297056 4.956069 2.473163 0.000000 41 H 8.223252 8.795570 10.074043 7.347481 5.466861 42 H 11.093992 12.212368 13.883333 11.584370 9.516769 43 H 9.714079 11.119728 13.085294 11.536880 9.243394 44 H 5.988476 7.000863 8.947999 8.245447 6.077238 45 H 4.831451 5.443152 7.240856 6.601097 4.560139 46 H 5.819995 6.901528 8.477832 6.381178 4.040669 47 H 5.394363 7.007729 8.907581 7.552411 5.154211 48 H 6.715050 8.126536 9.937990 8.087106 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950595 2.519667 0.000000 44 H 4.468598 5.976076 4.532058 0.000000 45 H 4.538836 7.175207 6.084329 1.772643 0.000000 46 H 3.518173 6.439697 6.086237 4.761927 4.406853 47 H 4.912622 6.913839 6.010997 4.912776 4.850473 48 H 3.563336 5.176634 4.579699 4.426518 4.754103 46 47 48 46 H 0.000000 47 H 1.776289 0.000000 48 H 1.774108 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): 0.2322635 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5515756251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5091222698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000068 -0.000019 0.000022 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2407 73. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000003607 0.000002100 0.000001668 2 9 0.000001334 0.000002191 0.000000380 3 9 0.000000032 0.000000113 -0.000000999 4 8 -0.000002258 -0.000002975 0.000001222 5 7 -0.000003724 0.000002323 -0.000001533 6 7 0.000001580 0.000000164 -0.000000720 7 7 0.000001247 0.000001960 -0.000000985 8 7 -0.000001051 -0.000001615 0.000001137 9 7 -0.000000878 -0.000004894 -0.000001119 10 6 0.000003870 -0.000003823 0.000003266 11 6 0.000000913 -0.000004111 0.000000557 12 6 0.000002302 -0.000000487 0.000000408 13 6 -0.000000909 0.000002542 -0.000002344 14 6 -0.000003463 -0.000000483 -0.000002136 15 6 -0.000000639 0.000002368 0.000001279 16 6 0.000004602 0.000000023 0.000000092 17 6 0.000000291 0.000000602 -0.000002628 18 6 0.000000597 0.000001509 0.000002005 19 6 0.000004721 0.000000074 0.000000131 20 6 -0.000000156 0.000000367 -0.000000390 21 6 -0.000000787 0.000000598 -0.000003826 22 6 0.000000351 -0.000002344 0.000000781 23 6 -0.000003014 -0.000003224 0.000000475 24 6 0.000000680 -0.000002263 -0.000002588 25 6 -0.000002708 0.000000440 -0.000001769 26 6 -0.000001037 0.000001082 -0.000000297 27 6 0.000000017 0.000000647 -0.000001528 28 6 -0.000001153 0.000000431 0.000002417 29 6 -0.000001020 0.000000776 -0.000000128 30 6 0.000000190 0.000002234 -0.000000065 31 6 -0.000001138 0.000000492 0.000002107 32 1 0.000002408 -0.000001270 -0.000000221 33 1 0.000001699 0.000000155 0.000001807 34 1 0.000002533 0.000001311 0.000000840 35 1 0.000000289 0.000000754 0.000001088 36 1 0.000000908 0.000000098 0.000000485 37 1 0.000001051 -0.000000750 -0.000000643 38 1 0.000001177 -0.000001644 -0.000000619 39 1 -0.000000782 -0.000001987 -0.000000801 40 1 -0.000001538 -0.000000643 -0.000000273 41 1 -0.000000819 -0.000000056 -0.000000452 42 1 -0.000000381 0.000001213 0.000000452 43 1 0.000000020 0.000001782 0.000001385 44 1 0.000000761 -0.000000852 0.000000694 45 1 0.000001113 0.000001505 0.000000666 46 1 -0.000001070 0.000000033 -0.000000678 47 1 -0.000001429 0.000001774 0.000000127 48 1 -0.000001126 0.000001759 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004089 RMS 0.000000926 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 1.25D-09 DEPred=-1.29D-10 R=-9.68D+00 Trust test=-9.68D+00 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00001 0.00192 0.00343 0.00436 0.00541 Eigenvalues --- 0.00768 0.00862 0.01057 0.01168 0.01381 Eigenvalues --- 0.01689 0.01702 0.01868 0.01893 0.02019 Eigenvalues --- 0.02053 0.02097 0.02134 0.02148 0.02165 Eigenvalues --- 0.02173 0.02192 0.02215 0.02236 0.02240 Eigenvalues --- 0.02272 0.02305 0.02401 0.02407 0.02550 Eigenvalues --- 0.02628 0.03021 0.03283 0.04509 0.04599 Eigenvalues --- 0.04745 0.05107 0.05252 0.05437 0.05578 Eigenvalues --- 0.05619 0.05713 0.05944 0.06540 0.06963 Eigenvalues --- 0.07740 0.08163 0.08541 0.08809 0.11609 Eigenvalues --- 0.13527 0.13877 0.14234 0.15028 0.15229 Eigenvalues --- 0.15506 0.15778 0.15860 0.15945 0.15966 Eigenvalues --- 0.15983 0.16034 0.16111 0.16292 0.16966 Eigenvalues --- 0.18386 0.18901 0.19630 0.20701 0.20759 Eigenvalues --- 0.21526 0.22013 0.22411 0.22754 0.23082 Eigenvalues --- 0.23698 0.24100 0.24350 0.24511 0.24801 Eigenvalues --- 0.25009 0.25207 0.25601 0.25983 0.27154 Eigenvalues --- 0.27922 0.29356 0.29525 0.30172 0.31424 Eigenvalues --- 0.32293 0.32725 0.33526 0.34136 0.34374 Eigenvalues --- 0.34518 0.34564 0.34855 0.35281 0.35398 Eigenvalues --- 0.35487 0.35496 0.35515 0.35528 0.35580 Eigenvalues --- 0.35822 0.36064 0.36189 0.36333 0.36715 Eigenvalues --- 0.37638 0.38052 0.39199 0.40520 0.41630 Eigenvalues --- 0.42771 0.43086 0.43824 0.44066 0.45614 Eigenvalues --- 0.45780 0.46083 0.47199 0.47296 0.47759 Eigenvalues --- 0.48061 0.48285 0.49657 0.49735 0.51243 Eigenvalues --- 0.52196 0.52988 0.54010 0.55663 0.58938 Eigenvalues --- 0.63172 0.66196 1.25826 Eigenvalue 1 is 1.08D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.34974 -0.34031 -0.33797 -0.27592 -0.26649 D68 D6 D7 D5 D73 1 -0.26415 0.22976 0.22268 0.20603 0.17997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-5.09447170D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03266 0.20200 0.01177 0.05710 0.69647 Iteration 1 RMS(Cart)= 0.00009449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27706 0.00000 0.00002 0.00000 0.00002 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56126 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83957 0.00000 0.00000 0.00000 -0.00001 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 -0.00001 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00001 -0.00001 0.00001 2.71318 R33 2.64562 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61838 0.00000 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00001 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 -0.00001 0.00000 -0.00001 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11054 0.00000 -0.00002 0.00000 -0.00002 2.11052 A5 2.25782 0.00000 0.00002 0.00000 0.00002 2.25784 A6 1.78761 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 -0.00001 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00001 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90274 0.00000 0.00001 0.00000 0.00002 1.90276 A17 1.85841 0.00000 -0.00002 0.00000 -0.00001 1.85839 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89779 0.00000 -0.00001 0.00000 -0.00001 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00001 1.91469 A22 1.92936 0.00000 -0.00001 0.00000 -0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 -0.00001 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00001 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14464 0.00000 -0.00002 0.00000 -0.00002 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3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01649 0.00000 -0.00001 0.00000 -0.00001 0.01648 D89 3.13892 0.00000 -0.00001 0.00000 -0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00001 0.00000 0.00001 -3.13068 D93 3.14068 0.00000 0.00001 0.00000 0.00001 3.14069 D94 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10866 0.00000 0.00001 0.00000 0.00001 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 -0.00001 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10730 0.00000 -0.00001 0.00000 -0.00001 3.10729 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.251001D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991771 7.925907 6.672865 2 9 0 -2.016725 10.808401 2.836431 3 9 0 2.401824 9.484262 -0.008831 4 8 0 1.073542 8.395164 4.459964 5 7 0 1.118814 11.162713 5.088449 6 7 0 2.141159 10.899668 5.933388 7 7 0 2.716635 12.529620 4.474708 8 7 0 -0.509359 7.358216 6.484858 9 7 0 3.786675 4.284890 11.984584 10 6 0 3.070486 11.743860 5.526135 11 6 0 1.482719 12.129604 4.227301 12 6 0 -0.105861 10.394585 5.141458 13 6 0 -0.065422 9.168558 4.188087 14 6 0 -1.363911 8.315543 4.368355 15 6 0 -1.368331 7.099403 3.430976 16 6 0 -1.496643 7.856800 5.797011 17 6 0 -2.208057 7.236888 8.038211 18 6 0 -0.889392 7.009050 7.764258 19 6 0 2.996924 4.748091 11.272904 20 6 0 0.111144 6.432781 8.681739 21 6 0 -0.107160 6.404046 10.064316 22 6 0 0.833373 5.849638 10.917485 23 6 0 2.017883 5.320634 10.392527 24 6 0 2.251810 5.352550 9.013703 25 6 0 1.302036 5.905762 8.169093 26 6 0 0.056816 9.654382 2.746425 27 6 0 1.182307 9.332434 1.990221 28 6 0 1.304642 9.809495 0.695280 29 6 0 0.340827 10.608782 0.103121 30 6 0 -0.787649 10.936465 0.846326 31 6 0 -0.908124 10.458280 2.139716 32 1 0 4.036010 11.799216 6.008415 33 1 0 0.825725 12.505580 3.456239 34 1 0 0.919319 7.960266 5.317105 35 1 0 -2.220490 8.950656 4.131638 36 1 0 -2.756254 7.023355 8.943581 37 1 0 -1.010066 6.833110 10.484818 38 1 0 0.659229 5.832731 11.987176 39 1 0 3.171029 4.943658 8.610130 40 1 0 1.477360 5.927339 7.100016 41 1 0 1.958696 8.715593 2.422254 42 1 0 0.471851 10.964804 -0.911436 43 1 0 -1.573586 11.558425 0.434874 44 1 0 -0.944834 11.045775 4.893653 45 1 0 -0.215934 10.058782 6.173025 46 1 0 -0.485732 6.482549 3.612129 47 1 0 -2.261935 6.493591 3.598118 48 1 0 -1.360964 7.421104 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896704 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652301 4.243739 4.787547 0.000000 5 N 5.466644 3.876690 5.517751 2.838374 0.000000 6 N 5.978048 5.185313 6.114024 3.095694 1.352148 7 N 7.655845 5.296342 5.429128 4.449011 2.190467 8 N 2.553427 5.242800 7.427184 2.771468 4.367505 9 N 9.349797 12.646120 13.145087 8.993073 10.098446 10 C 7.255531 5.830035 6.015708 4.042063 2.082865 11 C 6.608548 3.990765 5.078130 3.763987 1.344946 12 C 4.094883 3.022547 5.800228 2.419320 1.446602 13 C 4.035074 2.885072 4.878637 1.403315 2.487915 14 C 2.848247 2.997882 5.891216 2.440473 3.845625 15 C 3.718670 3.811897 5.633285 2.949671 5.044164 16 C 1.734157 4.212774 7.180146 2.946758 4.274545 17 C 1.718466 6.312751 9.542357 4.991427 5.931380 18 C 2.540033 6.323719 8.796573 4.085680 5.333457 19 C 8.192884 11.534214 12.250021 7.963460 9.106160 20 C 3.986613 7.605360 9.491299 4.754002 6.024897 21 C 4.705208 8.676814 10.828251 6.063610 6.993366 22 C 6.079426 9.900294 11.621313 6.945283 7.892268 23 C 6.761654 10.172916 11.210328 6.748319 7.941753 24 C 6.292601 9.281453 9.924700 5.601995 7.102766 25 C 4.975586 7.967893 8.994089 4.472915 6.095857 26 C 5.262930 2.374748 3.622078 2.357027 2.981271 27 C 6.428717 3.623307 2.346590 2.643849 3.599023 28 C 7.598592 4.076005 1.343636 4.028224 4.600615 29 C 7.839997 3.615091 2.350487 4.941564 5.075982 30 C 6.918827 2.342551 3.607344 4.793811 4.656328 31 C 5.594993 1.355357 4.064569 3.683341 3.646880 32 H 8.051939 6.904983 6.651077 4.770899 3.124340 33 H 6.774464 3.368100 4.859954 4.238442 2.133847 34 H 4.139552 4.783928 5.734631 0.973454 3.216791 35 H 2.846545 2.273829 6.228484 3.356638 4.118208 36 H 2.454836 7.222933 10.621089 6.054091 6.856565 37 H 4.433097 8.678371 11.348404 6.563559 7.238673 38 H 6.778871 10.754262 12.659957 7.962200 8.729969 39 H 7.115259 9.728494 9.772167 5.791047 7.435756 40 H 4.914251 7.362850 8.002628 3.636359 5.619973 41 H 6.572551 4.511692 2.587932 2.244646 3.715157 42 H 8.874299 4.501553 2.594512 5.984732 6.037909 43 H 7.356560 2.554679 4.505875 5.763233 5.390859 44 H 4.133899 2.331836 6.137817 3.359712 2.076118 45 H 3.536138 3.864924 6.737810 2.713844 2.043654 46 H 4.210893 4.653884 5.519023 2.609264 5.163141 47 H 3.469619 4.388380 6.610965 3.934993 5.954095 48 H 4.613199 3.479316 4.914873 3.342472 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457718 6.418034 0.000000 9 N 9.114823 11.203518 7.625499 0.000000 10 C 1.319911 1.359458 5.741805 9.892459 0.000000 11 C 2.203864 1.320520 5.641904 11.270457 2.087288 12 C 2.435438 3.601307 3.344708 9.965370 3.472420 13 C 3.303304 4.372497 2.957968 9.973677 4.272760 14 C 4.627369 5.866908 2.475140 10.039007 5.723433 15 C 5.746355 6.874851 3.182925 10.375923 6.757497 16 C 4.744603 6.429265 1.302478 8.885835 6.003440 17 C 6.063161 8.060034 2.305038 7.760475 7.381486 18 C 5.260536 7.368939 1.379568 6.862784 6.565688 19 C 8.190523 10.336645 6.483221 1.159634 9.053814 20 C 5.623831 7.852333 2.463278 5.388112 6.850044 21 C 6.506161 8.760148 3.726221 4.831171 7.694553 22 C 7.214869 9.469858 4.871028 3.508438 8.295372 23 C 7.143160 9.352984 5.080213 2.595388 8.126966 24 C 6.345952 8.504638 4.247564 3.510249 7.326814 25 C 5.535486 7.715249 2.868348 4.833077 6.648010 26 C 4.006489 4.281191 4.423665 11.317547 4.601621 27 C 4.350194 4.329993 5.192402 11.495553 4.677915 28 C 5.415349 4.865889 6.543591 12.811329 5.495192 29 C 6.108831 5.333372 7.212181 13.893691 6.176449 30 C 5.870048 5.289924 6.683887 13.756042 6.118636 31 C 4.887218 4.783463 5.352539 12.532890 5.380510 32 H 2.098874 2.150929 6.372586 9.604263 1.080691 33 H 3.231963 2.147882 6.119668 12.209818 3.147005 34 H 3.242342 4.981864 1.940936 8.135441 4.357384 35 H 5.105775 6.107527 3.316848 10.932711 6.143374 36 H 6.933378 8.957807 3.347535 7.717306 8.240935 37 H 6.868962 9.080746 4.065234 5.634843 8.084239 38 H 8.032330 10.272216 5.828225 3.489519 9.082988 39 H 6.610570 8.651879 4.887957 3.492841 7.467522 40 H 5.150312 7.212362 2.524457 5.647086 6.232742 41 H 4.139026 4.397027 4.943533 10.696298 4.476668 42 H 7.045739 6.041378 8.287063 14.896867 6.985853 43 H 6.668354 5.972392 7.441548 14.663987 6.893673 44 H 3.259716 3.972866 4.039760 10.880168 4.124337 45 H 2.514041 4.193958 2.734300 9.117726 3.749469 46 H 5.639126 6.896830 3.003319 9.653040 6.632609 47 H 6.652386 7.873260 3.486024 10.573403 7.727697 48 H 6.077909 6.861602 4.185725 11.333337 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341567 1.553607 0.000000 14 C 4.761329 2.550058 1.564034 0.000000 15 C 5.836569 3.921454 2.559725 1.535479 0.000000 16 C 5.440353 2.967218 2.521456 1.506361 2.487617 17 C 7.216891 4.772993 4.810996 3.917132 4.685152 18 C 6.660109 4.353717 4.258099 3.669367 4.360605 19 C 10.316010 8.894088 8.894556 8.911587 9.277928 20 C 7.360504 5.317572 5.263892 4.932125 5.495793 21 C 8.329494 6.337108 6.494177 6.138177 6.787877 22 C 9.198814 7.409534 7.556974 7.334838 7.902989 23 C 9.201004 7.604538 7.592216 7.529718 7.943151 24 C 8.332442 6.780487 6.574043 6.590297 6.879226 25 C 7.369299 5.594487 5.325804 5.230671 5.568248 26 C 3.217595 2.512079 1.526222 2.538032 3.004591 27 C 3.594292 3.566207 2.532647 3.629437 3.683471 28 C 4.229632 4.701100 3.806255 4.779597 4.687581 29 C 4.541550 5.062632 4.350428 5.133935 5.129481 30 C 4.243718 4.382536 3.848957 4.427866 4.662687 31 C 3.587125 3.107755 2.563075 3.125043 3.627837 32 H 3.130626 4.458665 5.201509 6.632112 7.611723 33 H 1.080526 2.857291 3.530646 4.814859 5.834489 34 H 4.346087 2.647216 1.924673 2.497896 3.087379 35 H 4.881456 2.752513 2.166792 1.092306 2.155050 36 H 8.141619 5.731136 5.870026 4.953894 5.685150 37 H 8.568742 6.484844 6.781998 6.303486 7.067953 38 H 10.027183 8.261945 8.513440 8.264616 8.883919 39 H 8.584719 7.244467 6.919455 7.065971 7.216416 40 H 6.835248 5.128238 4.622230 4.608504 4.788898 41 H 3.891044 3.804666 2.724041 3.871313 3.833889 42 H 5.365187 6.107079 5.433258 6.185854 6.097879 43 H 4.904054 5.065636 4.698151 5.102207 5.376024 44 H 2.740752 1.090565 2.189779 2.811712 4.229967 45 H 3.310523 1.090418 2.180626 2.759269 4.195804 46 H 6.011860 4.217485 2.779034 2.168627 1.091927 47 H 6.795804 4.716812 3.511151 2.172377 1.092462 48 H 5.800225 4.242996 2.824066 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614316 5.703155 0.000000 20 C 3.596451 2.537599 1.474764 4.228480 0.000000 21 C 4.717101 3.035209 2.503634 3.719975 1.400001 22 C 5.973016 4.411913 3.775579 2.453708 2.420791 23 C 6.316866 5.203210 4.267410 1.435755 2.792726 24 C 5.537984 4.938899 3.764605 2.454497 2.420650 25 C 4.155228 3.756298 2.486662 3.721088 1.399563 26 C 3.866602 6.243149 5.750803 10.267267 6.753489 27 C 4.883229 7.243208 6.559692 10.510815 7.371010 28 C 6.139046 8.536744 7.913705 11.847690 8.752723 29 C 6.585597 8.990669 8.553627 12.890562 9.543816 30 C 5.873355 8.211433 7.955672 12.701673 9.082108 31 C 4.526574 6.845395 6.597956 11.457347 7.748653 32 H 6.796881 7.995203 7.091421 8.860751 7.165881 33 H 5.699453 7.612976 7.191140 11.224660 8.043343 34 H 2.465337 4.208107 3.188229 7.078563 3.782475 35 H 2.119892 4.265966 4.328693 9.791866 5.699090 36 H 3.490294 1.079728 2.208208 6.610721 2.939270 37 H 4.822886 2.753926 2.728913 4.585232 2.160664 38 H 6.860232 5.078121 4.649192 2.674219 3.403876 39 H 6.179579 5.875420 4.633396 2.675617 3.403750 40 H 3.776948 4.022117 2.685671 4.594855 2.150317 41 H 4.905699 7.147543 6.289746 9.754639 6.914176 42 H 7.651008 10.058600 9.631648 13.909768 10.615947 43 H 6.516169 8.768635 8.653601 13.591655 9.855015 44 H 3.360076 5.098195 4.953645 9.792503 6.061716 45 H 2.574942 3.925628 3.505201 8.033347 4.421370 46 H 2.772042 4.808912 4.204798 8.592131 5.104869 47 H 2.697989 4.502201 4.416593 9.465976 5.610561 48 H 3.440248 5.717154 5.413439 10.251467 6.539539 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008938 9.046841 9.005000 7.912175 6.708804 27 C 8.684998 9.588935 9.348340 8.143255 7.066461 28 C 10.068222 10.972513 10.709583 9.484600 8.431905 29 C 10.821548 11.825503 11.689691 10.520375 9.386278 30 C 10.294524 11.398761 11.425345 10.350094 9.126755 31 C 8.937430 10.065865 10.152133 9.127177 7.871697 32 H 7.919851 8.351846 8.078694 7.333118 6.846601 33 H 9.042437 9.998591 10.057672 9.169785 8.123759 34 H 5.100146 5.985515 5.825324 4.715988 3.535717 35 H 6.793236 8.061645 8.386870 7.535409 6.162841 36 H 2.942327 4.261376 5.271725 5.279887 4.280019 37 H 1.084508 2.133702 3.385938 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407115 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246946 9.035984 8.663400 7.405617 6.430592 42 H 11.899701 12.892594 12.728960 11.540104 10.427804 43 H 11.020171 12.176569 12.286721 11.258012 10.001996 44 H 6.998793 8.151589 8.473048 7.720502 6.495896 45 H 5.339576 6.428673 6.726379 6.025598 4.851401 46 H 6.463760 7.450426 7.320651 6.160198 4.928967 47 H 6.816362 7.973000 8.115211 7.141738 5.825911 48 H 7.845069 8.947124 8.939487 7.825732 6.543588 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574484 5.511308 6.296726 7.067107 7.117526 33 H 3.037167 3.513575 3.888589 3.882830 3.446264 34 H 3.197239 3.608347 4.992934 5.876642 5.635545 35 H 2.756840 4.038620 4.997271 5.053580 4.097529 36 H 7.296602 8.318253 9.606661 10.030001 9.206160 37 H 8.305452 9.122023 10.490558 11.129252 10.477954 38 H 10.017953 10.604746 11.989084 12.811823 12.339371 39 H 8.140779 8.187769 9.476530 10.605323 10.576460 40 H 5.904452 6.147499 7.491436 8.494949 8.326479 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747701 3.986249 4.920860 4.979265 4.051852 45 H 3.461144 4.469733 5.690341 6.120148 5.428711 46 H 3.332315 3.678966 4.773051 5.479245 5.251494 47 H 4.011557 4.744172 5.669406 5.993678 5.430010 48 H 2.669587 3.206084 3.958830 4.274836 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419455 0.000000 33 H 2.988461 4.161548 0.000000 34 H 4.435699 4.992915 4.912378 0.000000 35 H 2.821877 7.126035 4.730018 3.499229 0.000000 36 H 7.842632 8.806753 8.543787 5.247758 5.211174 37 H 9.099065 8.376352 9.216722 5.630121 6.805294 38 H 10.992032 9.096548 10.831968 7.005990 8.928814 39 H 9.429571 7.383481 9.446994 5.001413 8.073500 40 H 7.129134 6.497478 7.548178 2.760973 5.623683 41 H 3.366816 5.165705 4.088612 3.167174 4.521377 42 H 3.386801 7.828397 4.644975 6.929805 6.061195 43 H 2.135332 7.911378 3.972712 6.557248 4.570012 44 H 2.816144 5.159377 2.707780 3.629703 2.568557 45 H 4.111728 4.597307 3.801684 2.534791 3.068134 46 H 4.260617 7.379382 6.166127 2.657962 3.061181 47 H 4.436046 8.580402 6.760014 3.902106 2.514663 48 H 3.080703 7.836367 5.637058 3.751659 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727217 2.458533 0.000000 39 H 6.290390 4.956414 4.301631 0.000000 40 H 4.745890 4.297045 4.956069 2.473173 0.000000 41 H 8.223268 8.795580 10.074088 7.347588 5.466947 42 H 11.094009 12.212353 13.883352 11.584471 9.516851 43 H 9.714096 11.119691 13.085286 11.536954 9.243458 44 H 5.988574 7.000852 8.948012 8.245505 6.077290 45 H 4.831462 5.443084 7.240841 6.601174 4.560195 46 H 5.819976 6.901571 8.477890 6.381231 4.040712 47 H 5.394347 7.007787 8.907650 7.552460 5.154247 48 H 6.715033 8.126555 9.938026 8.087151 5.700737 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468562 5.976002 4.531980 0.000000 45 H 4.538883 7.175201 6.084285 1.772637 0.000000 46 H 3.518170 6.439737 6.086287 4.761943 4.406861 47 H 4.912604 6.913856 6.011030 4.912794 4.850449 48 H 3.563296 5.176656 4.579744 4.426499 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729777 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504829645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080297916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000064 -0.000007 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3662 3660. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 0.000001285 0.000000827 2 9 0.000000607 0.000001257 0.000000835 3 9 -0.000000251 0.000000083 -0.000000682 4 8 0.000000288 0.000000066 0.000000134 5 7 0.000001320 0.000000273 -0.000000450 6 7 0.000000775 -0.000000651 0.000000222 7 7 0.000002012 -0.000000166 0.000000136 8 7 0.000000133 -0.000000466 0.000000060 9 7 0.000000033 -0.000002411 -0.000001748 10 6 0.000001702 -0.000001635 0.000000093 11 6 0.000000285 -0.000001164 0.000000791 12 6 0.000000394 0.000000064 0.000000509 13 6 -0.000000269 0.000000700 -0.000000413 14 6 -0.000000575 0.000000778 0.000000050 15 6 -0.000000921 0.000001350 0.000000269 16 6 -0.000000730 0.000001002 0.000000424 17 6 0.000000236 0.000000672 -0.000000206 18 6 0.000000026 0.000000373 0.000000265 19 6 -0.000000093 -0.000003216 -0.000000890 20 6 -0.000000046 -0.000000440 -0.000000388 21 6 0.000000026 -0.000000660 -0.000000552 22 6 -0.000000088 -0.000001158 -0.000000300 23 6 -0.000000415 -0.000001355 -0.000001108 24 6 -0.000000033 -0.000001634 -0.000001609 25 6 -0.000000636 -0.000000756 -0.000000941 26 6 -0.000000136 0.000000799 0.000000527 27 6 -0.000000195 0.000000275 -0.000000336 28 6 -0.000001553 0.000000729 0.000000779 29 6 -0.000000264 0.000000965 0.000000234 30 6 -0.000000045 0.000001531 0.000000645 31 6 -0.000000372 0.000001465 0.000000895 32 1 0.000001661 -0.000001645 -0.000000219 33 1 0.000001268 0.000000156 0.000000859 34 1 -0.000000180 -0.000000813 0.000000158 35 1 -0.000000345 0.000001297 0.000000738 36 1 0.000000192 0.000000630 0.000000392 37 1 0.000000613 -0.000000597 0.000000004 38 1 0.000000406 -0.000001445 -0.000000578 39 1 -0.000000722 -0.000001860 -0.000001462 40 1 -0.000000692 -0.000000882 -0.000000721 41 1 -0.000000726 -0.000000085 -0.000000494 42 1 -0.000000634 0.000001226 0.000000473 43 1 0.000000078 0.000001803 0.000001022 44 1 0.000001150 0.000000414 0.000000965 45 1 0.000000832 0.000000327 0.000000556 46 1 -0.000001376 0.000000648 -0.000000229 47 1 -0.000001318 0.000001515 0.000000206 48 1 -0.000001242 0.000001352 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003216 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000925 RMS 0.000000194 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -1.14D-09 DEPred=-1.25D-09 R= 9.09D-01 Trust test= 9.09D-01 RLast= 4.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00036 0.00217 0.00335 0.00437 0.00549 Eigenvalues --- 0.00839 0.00902 0.01132 0.01232 0.01398 Eigenvalues --- 0.01726 0.01749 0.01844 0.01881 0.02027 Eigenvalues --- 0.02042 0.02111 0.02151 0.02161 0.02180 Eigenvalues --- 0.02185 0.02212 0.02216 0.02238 0.02253 Eigenvalues --- 0.02284 0.02397 0.02434 0.02526 0.02628 Eigenvalues --- 0.02839 0.03239 0.03741 0.04592 0.04673 Eigenvalues --- 0.04845 0.04986 0.05352 0.05538 0.05566 Eigenvalues --- 0.05635 0.05872 0.06928 0.06963 0.07378 Eigenvalues --- 0.07749 0.08493 0.08841 0.08943 0.11705 Eigenvalues --- 0.12106 0.13798 0.14515 0.15020 0.15266 Eigenvalues --- 0.15433 0.15876 0.15896 0.15927 0.15981 Eigenvalues --- 0.16005 0.16049 0.16177 0.16221 0.16936 Eigenvalues --- 0.18708 0.18874 0.19757 0.20877 0.21615 Eigenvalues --- 0.21968 0.22011 0.22574 0.23191 0.23251 Eigenvalues --- 0.23707 0.23940 0.24182 0.24563 0.24766 Eigenvalues --- 0.25029 0.25428 0.25701 0.27058 0.27932 Eigenvalues --- 0.28930 0.29032 0.29920 0.30027 0.31558 Eigenvalues --- 0.32396 0.33416 0.33905 0.34002 0.34403 Eigenvalues --- 0.34558 0.34622 0.34815 0.35412 0.35481 Eigenvalues --- 0.35502 0.35527 0.35574 0.35618 0.35649 Eigenvalues --- 0.36002 0.36089 0.36389 0.36855 0.37168 Eigenvalues --- 0.38072 0.38400 0.40350 0.41090 0.42365 Eigenvalues --- 0.42919 0.43692 0.43786 0.44014 0.44390 Eigenvalues --- 0.45892 0.46428 0.47371 0.47651 0.48021 Eigenvalues --- 0.48252 0.48752 0.49221 0.50058 0.50616 Eigenvalues --- 0.51812 0.53159 0.54337 0.55607 0.59211 Eigenvalues --- 0.62849 0.66329 1.26052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-1.95326138D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.48608 0.02861 0.44609 0.00362 0.03560 Iteration 1 RMS(Cart)= 0.00005096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 -0.00001 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83957 R7 2.55519 0.00000 0.00000 -0.00001 0.00000 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00001 0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00001 2.25785 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 0.00001 0.00001 1.90768 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92726 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00001 0.00001 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 -0.00001 0.00000 1.92178 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00001 0.00001 2.14462 A41 2.15394 0.00000 0.00000 -0.00001 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00001 0.00001 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 -0.00001 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09472 A57 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 A58 2.09376 0.00000 0.00000 -0.00001 -0.00001 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09866 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14274 0.00000 0.00000 0.00000 0.00000 3.14274 D1 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D2 3.12822 0.00000 0.00001 0.00000 0.00001 3.12824 D3 0.00821 0.00000 0.00000 -0.00001 -0.00001 0.00820 D4 -3.11211 0.00000 0.00000 0.00001 0.00001 -3.11210 D5 1.24438 0.00000 0.00002 0.00001 0.00003 1.24441 D6 -0.87055 0.00000 0.00002 0.00002 0.00004 -0.87051 D7 -2.97057 0.00000 0.00002 0.00002 0.00005 -2.97052 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00002 0.00002 3.08522 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D12 -3.07973 0.00000 0.00000 -0.00002 -0.00002 -3.07975 D13 0.06792 0.00000 0.00000 -0.00001 -0.00001 0.06791 D14 -1.59318 0.00000 -0.00001 -0.00003 -0.00004 -1.59322 D15 2.54812 0.00000 -0.00001 -0.00004 -0.00004 2.54808 D16 0.50354 0.00000 -0.00001 -0.00003 -0.00004 0.50350 D17 1.47277 0.00000 -0.00001 -0.00001 -0.00002 1.47275 D18 -0.66912 0.00000 -0.00001 -0.00001 -0.00003 -0.66914 D19 -2.71370 0.00000 -0.00001 -0.00001 -0.00002 -2.71372 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D25 3.14016 0.00000 0.00000 -0.00001 -0.00001 3.14015 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13632 0.00000 -0.00001 0.00000 -0.00001 -3.13633 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13715 0.00000 0.00000 -0.00002 -0.00001 -3.13716 D30 0.94171 0.00000 0.00001 0.00002 0.00003 0.94174 D31 3.06487 0.00000 0.00001 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0.00000 0.00003 0.00003 2.04160 D51 -1.06663 0.00000 0.00000 0.00001 0.00001 -1.06661 D52 -2.13257 0.00000 0.00000 0.00002 0.00002 -2.13254 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00485 0.00000 0.00001 -0.00001 -0.00001 1.00484 D55 3.10197 0.00000 0.00001 -0.00001 -0.00001 3.10196 D56 -1.08960 0.00000 0.00001 -0.00001 0.00000 -1.08961 D57 -1.13365 0.00000 0.00001 -0.00001 0.00000 -1.13365 D58 0.96347 0.00000 0.00001 -0.00001 0.00000 0.96347 D59 3.05509 0.00000 0.00001 -0.00001 0.00000 3.05509 D60 3.08272 0.00000 0.00001 -0.00001 0.00000 3.08272 D61 -1.10334 0.00000 0.00001 -0.00001 0.00000 -1.10335 D62 0.98827 0.00000 0.00001 -0.00001 0.00000 0.98827 D63 2.36783 0.00000 -0.00005 0.00001 -0.00004 2.36779 D64 -0.78834 0.00000 -0.00004 0.00001 -0.00003 -0.78837 D65 -1.76709 0.00000 -0.00005 0.00001 -0.00004 -1.76713 D66 1.35992 0.00000 -0.00004 0.00001 -0.00003 1.35989 D67 0.30785 0.00000 -0.00005 0.00002 -0.00003 0.30781 D68 -2.84833 0.00000 -0.00004 0.00001 -0.00003 -2.84835 D69 -0.01460 0.00000 0.00000 0.00001 0.00001 -0.01459 D70 3.13828 0.00000 0.00000 0.00002 0.00002 3.13830 D71 3.10361 0.00000 0.00000 -0.00001 -0.00001 3.10360 D72 -0.02670 0.00000 0.00000 0.00001 0.00000 -0.02669 D73 2.83209 0.00000 0.00004 0.00002 0.00006 2.83215 D74 -0.30782 0.00000 0.00004 0.00000 0.00004 -0.30778 D75 -0.32131 0.00000 0.00004 0.00000 0.00005 -0.32126 D76 2.82197 0.00000 0.00004 -0.00001 0.00003 2.82200 D77 3.13136 0.00000 0.00000 -0.00001 -0.00001 3.13135 D78 -0.02954 0.00000 0.00000 -0.00001 -0.00001 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00001 0.00001 3.11039 D81 -3.13499 0.00000 0.00000 0.00001 0.00001 -3.13498 D82 0.00074 0.00000 0.00000 0.00001 0.00000 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 -0.00001 -0.00001 -3.13921 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 -0.00001 -0.00001 -3.11527 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01647 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00001 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00001 0.00001 0.00309 D101 -3.10865 0.00000 0.00000 -0.00002 -0.00002 -3.10867 D102 0.02608 0.00000 0.00000 -0.00003 -0.00003 0.02605 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00133 D104 3.13606 0.00000 0.00000 -0.00001 -0.00001 3.13605 D105 -0.02359 0.00000 0.00000 0.00002 0.00002 -0.02357 D106 3.10729 0.00000 0.00000 0.00003 0.00003 3.10731 D107 -3.13277 0.00000 0.00000 0.00001 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D109 3.13981 0.00000 0.00000 -0.00002 -0.00002 3.13979 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D111 0.00514 0.00000 0.00000 -0.00002 -0.00002 0.00512 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00003 0.00003 -3.14074 D114 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00011 D115 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.979109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925985 6.672879 2 9 0 -2.016694 10.808436 2.836436 3 9 0 2.401816 9.484202 -0.008843 4 8 0 1.073564 8.395183 4.459977 5 7 0 1.118798 11.162745 5.088448 6 7 0 2.141142 10.899747 5.933399 7 7 0 2.716581 12.529696 4.474700 8 7 0 -0.509359 7.358230 6.484862 9 7 0 3.786656 4.284766 11.984534 10 6 0 3.070447 11.743965 5.526142 11 6 0 1.482678 12.129634 4.227291 12 6 0 -0.105854 10.394589 5.141475 13 6 0 -0.065404 9.168566 4.188095 14 6 0 -1.363892 8.315552 4.368354 15 6 0 -1.368291 7.099395 3.431000 16 6 0 -1.496641 7.856828 5.797016 17 6 0 -2.208041 7.236977 8.038229 18 6 0 -0.889385 7.009095 7.764271 19 6 0 2.996906 4.747994 11.272872 20 6 0 0.111147 6.432800 8.681742 21 6 0 -0.107162 6.404027 10.064317 22 6 0 0.833359 5.849582 10.917477 23 6 0 2.017865 5.320577 10.392510 24 6 0 2.251796 5.352529 9.013685 25 6 0 1.302032 5.905777 8.169086 26 6 0 0.056831 9.654383 2.746429 27 6 0 1.182310 9.332406 1.990218 28 6 0 1.304633 9.809440 0.695266 29 6 0 0.340815 10.608713 0.103097 30 6 0 -0.787645 10.936433 0.846311 31 6 0 -0.908107 10.458284 2.139714 32 1 0 4.035965 11.799356 6.008429 33 1 0 0.825678 12.505581 3.456221 34 1 0 0.919329 7.960253 5.317102 35 1 0 -2.220470 8.950662 4.131616 36 1 0 -2.756238 7.023469 8.943606 37 1 0 -1.010067 6.833085 10.484827 38 1 0 0.659214 5.832647 11.987168 39 1 0 3.171013 4.943633 8.610108 40 1 0 1.477358 5.927373 7.100011 41 1 0 1.958700 8.715571 2.422258 42 1 0 0.471828 10.964707 -0.911470 43 1 0 -1.573582 11.558391 0.434855 44 1 0 -0.944850 11.045755 4.893694 45 1 0 -0.215896 10.058780 6.173045 46 1 0 -0.485688 6.482553 3.612181 47 1 0 -2.261891 6.493578 3.598140 48 1 0 -1.360908 7.421076 2.387182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727204 5.419635 0.000000 4 O 4.652304 4.243745 4.787543 0.000000 5 N 5.466600 3.876649 5.517792 2.838383 0.000000 6 N 5.978023 5.185279 6.114079 3.095728 1.352145 7 N 7.655801 5.296275 5.429206 4.449036 2.190468 8 N 2.553430 5.242804 7.427173 2.771476 4.367517 9 N 9.349816 12.646139 13.145076 8.993073 10.098518 10 C 7.255502 5.829986 6.015785 4.042102 2.082865 11 C 6.608490 3.990695 5.078185 3.763992 1.344944 12 C 4.094832 3.022545 5.800258 2.419316 1.446599 13 C 4.035061 2.885081 4.878636 1.403313 2.487915 14 C 2.848253 2.997898 5.891193 2.440477 3.845621 15 C 3.718693 3.811944 5.633252 2.949663 5.044161 16 C 1.734156 4.212775 7.180133 2.946770 4.274538 17 C 1.718466 6.312732 9.542336 4.991419 5.931334 18 C 2.540039 6.323715 8.796560 4.085678 5.333445 19 C 8.192903 11.534235 12.250016 7.963465 9.106229 20 C 3.986622 7.605360 9.491285 4.753998 6.024907 21 C 4.705221 8.676831 10.828251 6.063617 6.993400 22 C 6.079440 9.900316 11.621316 6.945293 7.892322 23 C 6.761667 10.172931 11.210324 6.748323 7.941809 24 C 6.292608 9.281451 9.924679 5.601985 7.102801 25 C 4.975592 7.967884 8.994064 4.472900 6.095869 26 C 5.262914 2.374752 3.622077 2.357027 2.981273 27 C 6.428700 3.623311 2.346589 2.643846 3.599057 28 C 7.598568 4.076005 1.343637 4.028221 4.600654 29 C 7.839969 3.615091 2.350485 4.941562 5.076016 30 C 6.918801 2.342550 3.607343 4.793812 4.656337 31 C 5.594973 1.355357 4.064569 3.683344 3.646868 32 H 8.051919 6.904936 6.651162 4.770945 3.124340 33 H 6.774394 3.368013 4.860001 4.238436 2.133845 34 H 4.139555 4.783940 5.734622 0.973456 3.216835 35 H 2.846553 2.273839 6.228451 3.356641 4.118198 36 H 2.454833 7.222910 10.621067 6.054082 6.856511 37 H 4.433112 8.678398 11.348413 6.563572 7.238710 38 H 6.778889 10.754295 12.659968 7.962216 8.730034 39 H 7.115267 9.728489 9.772141 5.791034 7.435793 40 H 4.914254 7.362829 8.002591 3.636333 5.619971 41 H 6.572539 4.511695 2.587933 2.244641 3.715194 42 H 8.874267 4.501552 2.594510 5.984729 6.037948 43 H 7.356530 2.554676 4.505875 5.763234 5.390860 44 H 4.133799 2.331840 6.137874 3.359708 2.076117 45 H 3.536108 3.864947 6.737826 2.713828 2.043648 46 H 4.210910 4.653926 5.519003 2.609249 5.163133 47 H 3.469657 4.388430 6.610924 3.934987 5.954091 48 H 4.613221 3.479381 4.914826 3.342457 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457758 6.418061 0.000000 9 N 9.114928 11.203640 7.625505 0.000000 10 C 1.319913 1.359458 5.741849 9.892595 0.000000 11 C 2.203861 1.320522 5.641909 11.270541 2.087287 12 C 2.435430 3.601307 3.344695 9.965392 3.472416 13 C 3.303319 4.372502 2.957964 9.973682 4.272776 14 C 4.627385 5.866906 2.475136 10.039004 5.723448 15 C 5.746372 6.874856 3.182896 10.375864 6.757517 16 C 4.744620 6.429265 1.302481 8.885845 6.003457 17 C 6.063133 8.059995 2.305032 7.760494 7.381461 18 C 5.260547 7.368942 1.379566 6.862795 6.565705 19 C 8.190626 10.336760 6.483229 1.159633 9.053945 20 C 5.623867 7.852365 2.463276 5.388122 6.850091 21 C 6.506216 8.760203 3.726227 4.831182 7.694619 22 C 7.214949 9.469943 4.871036 3.508450 8.295468 23 C 7.143249 9.353079 5.080217 2.595393 8.127077 24 C 6.346025 8.504713 4.247560 3.510250 7.326909 25 C 5.535534 7.715293 2.868339 4.833081 6.648074 26 C 4.006503 4.281194 4.423660 11.317551 4.601635 27 C 4.350241 4.330046 5.192393 11.495549 4.677974 28 C 5.415400 4.865955 6.543578 12.811324 5.495257 29 C 6.108871 5.333418 7.212167 13.893692 6.176496 30 C 5.870060 5.289924 6.683879 13.756050 6.118644 31 C 4.887214 4.783437 5.352536 12.532901 5.380499 32 H 2.098876 2.150929 6.372642 9.604429 1.080691 33 H 3.231959 2.147881 6.119658 12.209886 3.147002 34 H 3.242418 4.981924 1.940939 8.135442 4.357463 35 H 5.105783 6.107509 3.316852 10.932725 6.143375 36 H 6.933340 8.957756 3.347529 7.717331 8.240898 37 H 6.869013 9.080799 4.065243 5.634856 8.084299 38 H 8.032417 10.272312 5.828236 3.489532 9.083093 39 H 6.610650 8.651963 4.887953 3.492832 7.467628 40 H 5.150349 7.212392 2.524442 5.647086 6.232795 41 H 4.139085 4.397096 4.943526 10.696289 4.476745 42 H 7.045784 6.041435 8.287046 14.896866 6.985909 43 H 6.668356 5.972376 7.441539 14.663998 6.893667 44 H 3.259701 3.972872 4.039717 10.880172 4.124330 45 H 2.514017 4.193951 2.734286 9.117733 3.749451 46 H 5.639139 6.896840 3.003276 9.652953 6.632631 47 H 6.652403 7.873262 3.485994 10.573334 7.727716 48 H 6.077924 6.861607 4.185698 11.333271 6.940991 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341559 1.553610 0.000000 14 C 4.761311 2.550053 1.564033 0.000000 15 C 5.836557 3.921450 2.559721 1.535477 0.000000 16 C 5.440335 2.967196 2.521452 1.506361 2.487611 17 C 7.216838 4.772933 4.810974 3.917129 4.685154 18 C 6.660092 4.353682 4.258086 3.669365 4.360589 19 C 10.316089 8.894109 8.894564 8.911588 9.277876 20 C 7.360513 5.317551 5.263882 4.932121 5.495759 21 C 8.329528 6.337110 6.494183 6.138184 6.787848 22 C 9.198872 7.409548 7.556984 7.334844 7.902951 23 C 9.201066 7.604549 7.592220 7.529716 7.943102 24 C 8.332482 6.780479 6.574030 6.590282 6.879167 25 C 7.369313 5.594463 5.325783 5.230654 5.568196 26 C 3.217586 2.512094 1.526224 2.538023 3.004591 27 C 3.594329 3.566234 2.532646 3.629417 3.683444 28 C 4.229681 4.701133 3.806254 4.779571 4.687547 29 C 4.541588 5.062669 4.350430 5.133910 5.129453 30 C 4.243715 4.382564 3.848962 4.427851 4.662684 31 C 3.587093 3.107770 2.563081 3.125040 3.627854 32 H 3.130625 4.458660 5.201529 6.632134 7.611751 33 H 1.080525 2.857293 3.530628 4.814826 5.834465 34 H 4.346123 2.647232 1.924676 2.497892 3.087339 35 H 4.881426 2.752516 2.166792 1.092307 2.155055 36 H 8.141557 5.731072 5.870001 4.953891 5.685155 37 H 8.568778 6.484853 6.782013 6.303503 7.067936 38 H 10.027254 8.261970 8.513458 8.264630 8.883886 39 H 8.584763 7.244460 6.919440 7.065952 7.216352 40 H 6.835246 5.128201 4.622197 4.608477 4.788840 41 H 3.891088 3.804685 2.724038 3.871295 3.833856 42 H 5.365234 6.107119 5.433259 6.185825 6.097846 43 H 4.904040 5.065662 4.698156 5.102194 5.376027 44 H 2.740762 1.090562 2.189780 2.811688 4.229956 45 H 3.310521 1.090419 2.180632 2.759284 4.195805 46 H 6.011850 4.217468 2.779025 2.168623 1.091929 47 H 6.795789 4.716807 3.511149 2.172377 1.092462 48 H 5.800215 4.243003 2.824064 2.173738 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431737 0.000000 18 C 2.226545 1.365957 0.000000 19 C 7.735749 6.614335 5.703167 0.000000 20 C 3.596454 2.537606 1.474765 4.228490 0.000000 21 C 4.717112 3.035215 2.503636 3.719985 1.400001 22 C 5.973028 4.411921 3.775583 2.453719 2.420795 23 C 6.316874 5.203221 4.267416 1.435761 2.792731 24 C 5.537983 4.938908 3.764607 2.454501 2.420651 25 C 4.155225 3.756306 2.486664 3.721094 1.399563 26 C 3.866595 6.243128 5.750792 10.267274 6.753479 27 C 4.883218 7.243187 6.559679 10.510816 7.370997 28 C 6.139029 8.536718 7.913689 11.847690 8.752708 29 C 6.585577 8.990639 8.553609 12.890567 9.543801 30 C 5.873339 8.211406 7.955658 12.701684 9.082098 31 C 4.526566 6.845373 6.597946 11.457360 7.748647 32 H 6.796907 7.995187 7.091450 8.860909 7.165942 33 H 5.699420 7.612913 7.191112 11.224723 8.043338 34 H 2.465345 4.208100 3.188226 7.078568 3.782469 35 H 2.119895 4.265970 4.328701 9.791883 5.699097 36 H 3.490287 1.079727 2.208207 6.610743 2.939278 37 H 4.822901 2.753927 2.728914 4.585242 2.160663 38 H 6.860248 5.078131 4.649199 2.674228 3.403881 39 H 6.179578 5.875431 4.633401 2.675612 3.403752 40 H 3.776939 4.022125 2.685672 4.594859 2.150317 41 H 4.905692 7.147525 6.289734 9.754635 6.914162 42 H 7.650984 10.058568 9.631628 13.909771 10.615931 43 H 6.516153 8.768606 8.653586 13.591669 9.855005 44 H 3.360017 5.098092 4.953576 9.792504 6.061666 45 H 2.574936 3.925573 3.505163 8.033354 4.421340 46 H 2.772032 4.808905 4.204767 8.592051 5.104815 47 H 2.697984 4.502215 4.416580 9.465914 5.610527 48 H 3.440243 5.717156 5.413423 10.251410 6.539505 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788218 2.425582 1.398894 0.000000 25 C 2.413707 2.788631 2.408006 1.386175 0.000000 26 C 8.008945 9.046852 9.005004 7.912163 6.708784 27 C 8.685000 9.588941 9.348339 8.143237 7.066437 28 C 10.068223 10.972519 10.709582 9.484580 8.431879 29 C 10.821551 11.825512 11.689692 10.520356 9.386252 30 C 10.294532 11.398776 11.425351 10.350082 9.126735 31 C 8.937441 10.065881 10.152142 9.127168 7.871681 32 H 7.919931 8.351961 8.078829 7.333240 6.846686 33 H 9.042460 9.998636 10.057719 9.169808 8.123757 34 H 5.100154 5.985526 5.825327 4.715975 3.535696 35 H 6.793259 8.061667 8.386883 7.535405 6.162833 36 H 2.942330 4.261383 5.271738 5.279901 4.280031 37 H 1.084507 2.133702 3.385937 3.872474 3.401229 38 H 2.147362 1.083906 2.156637 3.407115 3.872507 39 H 3.872196 3.407245 2.156107 1.083988 2.147861 40 H 3.394851 3.872187 3.391298 2.142977 1.083572 41 H 8.246945 9.035986 8.663395 7.405598 6.430567 42 H 11.899703 12.892602 12.728960 11.540084 10.427776 43 H 11.020181 12.176585 12.286729 11.258000 10.001976 44 H 6.998764 8.151577 8.473035 7.720473 6.495849 45 H 5.339573 6.428679 6.726377 6.025574 4.851363 46 H 6.463707 7.450362 7.320576 6.160116 4.928895 47 H 6.816328 7.972955 8.115154 7.141674 5.825857 48 H 7.845042 8.947086 8.939435 7.825667 6.543531 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824641 2.428641 1.385080 0.000000 30 C 2.442794 2.786064 2.381293 1.390392 0.000000 31 C 1.394800 2.379033 2.720964 2.393793 1.384207 32 H 5.574501 5.511371 6.296796 7.067157 7.117536 33 H 3.037147 3.513601 3.888630 3.882865 3.446254 34 H 3.197239 3.608341 4.992927 5.876638 5.635546 35 H 2.756822 4.038593 4.997234 5.053542 4.097500 36 H 7.296579 8.318230 9.606634 10.029970 9.206130 37 H 8.305468 9.122034 10.490568 11.129266 10.477973 38 H 10.017973 10.604761 11.989099 12.811843 12.339397 39 H 8.140763 8.187748 9.476506 10.605300 10.576444 40 H 5.904420 6.147462 7.491397 8.494909 8.326445 41 H 2.145591 1.081631 2.146358 3.402946 3.867589 42 H 3.907608 3.404260 2.147046 1.083163 2.162607 43 H 3.409819 3.868992 3.377982 2.162606 1.083431 44 H 2.747732 3.986296 4.920919 4.979333 4.051910 45 H 3.461158 4.469748 5.690364 6.120182 5.428745 46 H 3.332320 3.678946 4.773030 5.479231 5.251501 47 H 4.011554 4.744142 5.669365 5.993641 5.430002 48 H 2.669588 3.206045 3.958783 4.274802 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419445 0.000000 33 H 2.988415 4.161545 0.000000 34 H 4.435705 4.993002 4.912398 0.000000 35 H 2.821860 7.126042 4.729972 3.499233 0.000000 36 H 7.842607 8.806724 8.543715 5.247750 5.211177 37 H 9.099086 8.376421 9.216749 5.630138 6.805329 38 H 10.992059 9.096669 10.832027 7.006008 8.928846 39 H 9.429559 7.383618 9.447021 5.001396 8.073491 40 H 7.129106 6.497554 7.548160 2.760935 5.623662 41 H 3.366818 5.165790 4.088642 3.167163 4.521354 42 H 3.386800 7.828455 4.645022 6.929799 6.061153 43 H 2.135330 7.911372 3.972690 6.557251 4.569984 44 H 2.816181 5.159367 2.707802 3.629706 2.568538 45 H 4.111754 4.597285 3.801690 2.534796 3.068172 46 H 4.260638 7.379414 6.166106 2.657899 3.061183 47 H 4.436060 8.580430 6.759985 3.902068 2.514671 48 H 3.080731 7.836390 5.637038 3.751617 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727223 2.458537 0.000000 39 H 6.290408 4.956412 4.301629 0.000000 40 H 4.745904 4.297042 4.956071 2.473177 0.000000 41 H 8.223249 8.795587 10.074097 7.347565 5.466911 42 H 11.093975 12.212367 13.883372 11.584445 9.516809 43 H 9.714063 11.119712 13.085314 11.536938 9.243424 44 H 5.988464 7.000829 8.948010 8.245481 6.077233 45 H 4.831403 5.443094 7.240859 6.601148 4.560143 46 H 5.819972 6.901529 8.477829 6.381145 4.040635 47 H 5.394365 7.007766 8.907608 7.552390 5.154190 48 H 6.715038 8.126542 9.937995 8.087079 5.700672 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950597 2.519674 0.000000 44 H 4.468597 5.976076 4.532035 0.000000 45 H 4.538886 7.175237 6.084321 1.772635 0.000000 46 H 3.518142 6.439717 6.086299 4.761924 4.406837 47 H 4.912570 6.913812 6.011029 4.912777 4.850454 48 H 3.563250 5.176615 4.579758 4.426512 4.754082 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322644 0.0729772 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5495154515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5070622511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000105 0.000020 -0.000013 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001550 0.000001215 0.000001611 2 9 0.000001035 0.000000938 0.000000954 3 9 -0.000000954 -0.000000812 -0.000000866 4 8 0.000000971 -0.000002596 0.000002126 5 7 0.000001712 0.000000707 -0.000000030 6 7 0.000004245 0.000000647 0.000000940 7 7 0.000000066 -0.000001481 0.000000651 8 7 -0.000001728 0.000001561 -0.000003092 9 7 0.000001643 -0.000003514 -0.000000222 10 6 0.000000891 -0.000003308 0.000000377 11 6 0.000001574 0.000001234 -0.000000466 12 6 -0.000000214 -0.000001910 -0.000000390 13 6 -0.000001591 0.000003813 0.000000392 14 6 -0.000001728 0.000000055 0.000002063 15 6 -0.000000288 0.000000592 -0.000000139 16 6 0.000002947 -0.000000059 0.000001238 17 6 -0.000000850 -0.000000620 0.000001511 18 6 -0.000000400 0.000000313 -0.000000286 19 6 -0.000004958 -0.000000310 -0.000004406 20 6 -0.000001014 -0.000001090 0.000000205 21 6 0.000000185 -0.000000705 0.000000010 22 6 0.000000767 -0.000001310 -0.000000156 23 6 0.000002139 -0.000002047 -0.000002265 24 6 -0.000000536 -0.000001787 0.000000169 25 6 0.000000247 -0.000001404 -0.000000235 26 6 -0.000001396 0.000001969 0.000000622 27 6 -0.000000945 0.000001227 0.000000246 28 6 0.000000653 0.000000876 0.000000515 29 6 -0.000001461 0.000002402 0.000000746 30 6 -0.000000021 0.000001001 0.000000330 31 6 0.000000606 -0.000000400 0.000002194 32 1 0.000001795 -0.000001646 -0.000000057 33 1 0.000000950 0.000000137 0.000000384 34 1 -0.000000333 0.000000946 -0.000001377 35 1 0.000000439 0.000000564 0.000000660 36 1 -0.000000013 0.000000662 0.000000800 37 1 0.000000419 -0.000000271 0.000000347 38 1 -0.000000172 -0.000001238 -0.000000993 39 1 -0.000001194 -0.000001614 -0.000001787 40 1 -0.000000455 -0.000000711 -0.000001046 41 1 -0.000000594 -0.000000376 -0.000000674 42 1 -0.000000404 0.000001476 0.000000063 43 1 0.000000304 0.000001748 0.000000853 44 1 0.000000189 0.000001643 0.000000150 45 1 0.000000793 -0.000000152 -0.000000848 46 1 -0.000002158 0.000000835 -0.000000592 47 1 -0.000001502 0.000001420 0.000000294 48 1 -0.000001210 0.000001379 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003422 RMS 0.000000719 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= 1.82D-10 DEPred=-7.98D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00122 0.00227 0.00333 0.00440 0.00733 Eigenvalues --- 0.00790 0.00952 0.01051 0.01121 0.01599 Eigenvalues --- 0.01739 0.01829 0.01867 0.01959 0.02044 Eigenvalues --- 0.02099 0.02116 0.02150 0.02167 0.02177 Eigenvalues --- 0.02194 0.02207 0.02225 0.02234 0.02257 Eigenvalues --- 0.02273 0.02363 0.02419 0.02509 0.02608 Eigenvalues --- 0.02676 0.03349 0.03565 0.04499 0.04629 Eigenvalues --- 0.04991 0.05209 0.05378 0.05455 0.05603 Eigenvalues --- 0.05804 0.05878 0.06374 0.07014 0.07065 Eigenvalues --- 0.07841 0.08270 0.08843 0.09082 0.11937 Eigenvalues --- 0.13118 0.13803 0.14607 0.15023 0.15249 Eigenvalues --- 0.15393 0.15615 0.15855 0.15963 0.15973 Eigenvalues --- 0.16009 0.16045 0.16092 0.16147 0.17072 Eigenvalues --- 0.18264 0.19220 0.20361 0.20621 0.21601 Eigenvalues --- 0.21625 0.22045 0.22343 0.22996 0.23036 Eigenvalues --- 0.23630 0.23999 0.24392 0.24723 0.24820 Eigenvalues --- 0.25111 0.25561 0.25838 0.27312 0.28144 Eigenvalues --- 0.28868 0.29210 0.30002 0.30240 0.31668 Eigenvalues --- 0.32662 0.33081 0.34080 0.34412 0.34483 Eigenvalues --- 0.34626 0.34803 0.34935 0.35419 0.35489 Eigenvalues --- 0.35507 0.35527 0.35563 0.35588 0.35613 Eigenvalues --- 0.35974 0.36112 0.36349 0.37168 0.37587 Eigenvalues --- 0.38306 0.38551 0.40398 0.41301 0.42514 Eigenvalues --- 0.43139 0.43676 0.43997 0.44241 0.45761 Eigenvalues --- 0.46493 0.46748 0.47386 0.47884 0.47935 Eigenvalues --- 0.48243 0.48718 0.49175 0.50417 0.51658 Eigenvalues --- 0.52066 0.53343 0.54246 0.55609 0.59480 Eigenvalues --- 0.63191 0.66196 1.26792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-2.48846645D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09815 0.70734 0.01398 0.17755 0.00298 Iteration 1 RMS(Cart)= 0.00004055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00001 2.65188 R6 1.83957 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00000 0.00000 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00001 0.00000 0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 -0.00001 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00001 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 -0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25785 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 -0.00001 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00001 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92936 0.00000 -0.00001 0.00000 -0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90768 0.00000 -0.00001 0.00000 -0.00001 1.90767 A26 1.92726 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00001 0.00000 0.00001 1.91510 A31 1.90283 0.00000 -0.00001 0.00000 -0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 -0.00001 0.00000 -0.00001 2.14461 A41 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0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.601308D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991763 7.925959 6.672889 2 9 0 -2.016728 10.808373 2.836404 3 9 0 2.401863 9.484248 -0.008800 4 8 0 1.073543 8.395182 4.459995 5 7 0 1.118799 11.162742 5.088445 6 7 0 2.141149 10.899700 5.933379 7 7 0 2.716603 12.529672 4.474713 8 7 0 -0.509365 7.358212 6.484861 9 7 0 3.786697 4.284855 11.984540 10 6 0 3.070467 11.743904 5.526131 11 6 0 1.482688 12.129644 4.227307 12 6 0 -0.105872 10.394606 5.141458 13 6 0 -0.065421 9.168572 4.188099 14 6 0 -1.363910 8.315553 4.368362 15 6 0 -1.368319 7.099414 3.430985 16 6 0 -1.496645 7.856815 5.797021 17 6 0 -2.208051 7.236926 8.038229 18 6 0 -0.889392 7.009063 7.764267 19 6 0 2.996929 4.748045 11.272872 20 6 0 0.111141 6.432775 8.681738 21 6 0 -0.107148 6.404048 10.064318 22 6 0 0.833385 5.849621 10.917478 23 6 0 2.017879 5.320596 10.392505 24 6 0 2.251791 5.352503 9.013676 25 6 0 1.302015 5.905729 8.169078 26 6 0 0.056827 9.654379 2.746434 27 6 0 1.182328 9.332431 1.990242 28 6 0 1.304664 9.809472 0.695295 29 6 0 0.340843 10.608732 0.103113 30 6 0 -0.787642 10.936415 0.846304 31 6 0 -0.908119 10.458253 2.139703 32 1 0 4.035992 11.799265 6.008407 33 1 0 0.825685 12.505625 3.456256 34 1 0 0.919305 7.960278 5.317131 35 1 0 -2.220492 8.950661 4.131638 36 1 0 -2.756243 7.023402 8.943605 37 1 0 -1.010041 6.833127 10.484829 38 1 0 0.659253 5.832720 11.987171 39 1 0 3.170998 4.943594 8.610094 40 1 0 1.477326 5.927301 7.099999 41 1 0 1.958722 8.715607 2.422290 42 1 0 0.471868 10.964738 -0.911449 43 1 0 -1.573583 11.558358 0.434836 44 1 0 -0.944847 11.045788 4.893642 45 1 0 -0.215949 10.058820 6.173031 46 1 0 -0.485729 6.482552 3.612153 47 1 0 -2.261931 6.493610 3.598110 48 1 0 -1.360931 7.421118 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896696 0.000000 3 F 8.727224 5.419634 0.000000 4 O 4.652289 4.243738 4.787549 0.000000 5 N 5.466621 3.876699 5.517744 2.838377 0.000000 6 N 5.978026 5.185319 6.113997 3.095682 1.352148 7 N 7.655821 5.296352 5.429139 4.449030 2.190467 8 N 2.553428 5.242805 7.427174 2.771460 4.367533 9 N 9.349803 12.646124 13.145024 8.993041 10.098473 10 C 7.255508 5.830043 6.015691 4.042065 2.082865 11 C 6.608521 3.990774 5.078150 3.764007 1.344943 12 C 4.094859 3.022557 5.800228 2.419320 1.446603 13 C 4.035064 2.885070 4.878638 1.403317 2.487914 14 C 2.848251 2.997870 5.891218 2.440475 3.845627 15 C 3.718694 3.811868 5.633279 2.949672 5.044161 16 C 1.734158 4.212771 7.180143 2.946752 4.274550 17 C 1.718465 6.312751 9.542349 4.991410 5.931373 18 C 2.540033 6.323724 8.796560 4.085665 5.333470 19 C 8.192888 11.534224 12.249972 7.963436 9.106198 20 C 3.986614 7.605368 9.491278 4.753986 6.024925 21 C 4.705211 8.676827 10.828225 6.063587 6.993385 22 C 6.079430 9.900309 11.621281 6.945261 7.892296 23 C 6.761655 10.172926 11.210289 6.748298 7.941793 24 C 6.292600 9.281458 9.924662 5.601980 7.102815 25 C 4.975585 7.967897 8.994062 4.472904 6.095904 26 C 5.262925 2.374747 3.622079 2.357027 2.981267 27 C 6.428716 3.623307 2.346590 2.643851 3.599018 28 C 7.598588 4.076002 1.343639 4.028224 4.600614 29 C 7.839993 3.615090 2.350488 4.941566 5.075990 30 C 6.918821 2.342550 3.607345 4.793812 4.656339 31 C 5.594986 1.355356 4.064570 3.683341 3.646887 32 H 8.051918 6.904991 6.651049 4.770897 3.124342 33 H 6.774436 3.368114 4.860007 4.238474 2.133844 34 H 4.139531 4.783926 5.734632 0.973455 3.216811 35 H 2.846547 2.273818 6.228492 3.356641 4.118209 36 H 2.454838 7.222935 10.621081 6.054073 6.856554 37 H 4.433102 8.678388 11.348383 6.563534 7.238681 38 H 6.778876 10.754280 12.659924 7.962175 8.729991 39 H 7.115258 9.728496 9.772125 5.791036 7.435815 40 H 4.914246 7.362848 8.002603 3.636358 5.620030 41 H 6.572552 4.511692 2.587930 2.244650 3.715148 42 H 8.874295 4.501551 2.594515 5.984734 6.037918 43 H 7.356553 2.554679 4.505876 5.763234 5.390873 44 H 4.133874 2.331850 6.137818 3.359711 2.076117 45 H 3.536113 3.864934 6.737811 2.713848 2.043654 46 H 4.210907 4.653867 5.519028 2.609276 5.163151 47 H 3.469661 4.388338 6.610953 3.934999 5.954093 48 H 4.613225 3.479279 4.914857 3.342463 5.238863 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457745 6.418065 0.000000 9 N 9.114854 11.203554 7.625493 0.000000 10 C 1.319911 1.359460 5.741834 9.892495 0.000000 11 C 2.203863 1.320522 5.641931 11.270485 2.087290 12 C 2.435438 3.601308 3.344732 9.965387 3.472421 13 C 3.303294 4.372505 2.957973 9.973665 4.272758 14 C 4.627368 5.866916 2.475140 10.038997 5.723437 15 C 5.746347 6.874857 3.182913 10.375897 6.757495 16 C 4.744605 6.429273 1.302479 8.885832 6.003445 17 C 6.063154 8.060026 2.305037 7.760484 7.381479 18 C 5.260550 7.368955 1.379567 6.862786 6.565703 19 C 8.190567 10.336695 6.483218 1.159634 9.053865 20 C 5.623863 7.852366 2.463277 5.388114 6.850078 21 C 6.506180 8.760167 3.726220 4.831176 7.694572 22 C 7.214900 9.469890 4.871028 3.508443 8.295404 23 C 7.143207 9.353034 5.080209 2.595391 8.127018 24 C 6.346011 8.504704 4.247558 3.510248 7.326882 25 C 5.535543 7.715310 2.868342 4.833077 6.648073 26 C 4.006474 4.281199 4.423663 11.317523 4.601615 27 C 4.350171 4.330005 5.192395 11.495510 4.677903 28 C 5.415332 4.865908 6.543581 12.811281 5.495186 29 C 6.108827 5.333398 7.212174 13.893655 6.176455 30 C 5.870050 5.289948 6.683884 13.756022 6.118645 31 C 4.887217 4.783478 5.352538 12.532876 5.380516 32 H 2.098876 2.150930 6.372615 9.604305 1.080692 33 H 3.231962 2.147883 6.119695 12.209844 3.147006 34 H 3.242355 4.981899 1.940921 8.135418 4.357409 35 H 5.105774 6.107531 3.316852 10.932709 6.143376 36 H 6.933367 8.957792 3.347533 7.717318 8.240923 37 H 6.868968 9.080749 4.065235 5.634849 8.084242 38 H 8.032353 10.272238 5.828225 3.489528 9.083011 39 H 6.610642 8.651961 4.887951 3.492837 7.467607 40 H 5.150380 7.212436 2.524448 5.647085 6.232819 41 H 4.138995 4.397035 4.943527 10.696246 4.476649 42 H 7.045736 6.041407 8.287054 14.896828 6.985861 43 H 6.668361 5.972416 7.441545 14.663974 6.893687 44 H 3.259718 3.972862 4.039782 10.880191 4.124337 45 H 2.514045 4.193955 2.734340 9.117758 3.749469 46 H 5.639129 6.896855 3.003297 9.652998 6.632622 47 H 6.652385 7.873264 3.486023 10.573396 7.727699 48 H 6.077884 6.861591 4.185710 11.333300 6.940953 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341576 1.553606 0.000000 14 C 4.761335 2.550059 1.564037 0.000000 15 C 5.836573 3.921451 2.559722 1.535476 0.000000 16 C 5.440358 2.967220 2.521455 1.506361 2.487619 17 C 7.216880 4.772984 4.810989 3.917133 4.685163 18 C 6.660120 4.353726 4.258096 3.669367 4.360604 19 C 10.316051 8.894114 8.894551 8.911581 9.277904 20 C 7.360531 5.317593 5.263891 4.932124 5.495782 21 C 8.329509 6.337121 6.494172 6.138177 6.787871 22 C 9.198840 7.409554 7.556972 7.334838 7.902978 23 C 9.201045 7.604564 7.592213 7.529712 7.943129 24 C 8.332496 6.780520 6.574043 6.590288 6.879196 25 C 7.369350 5.594519 5.325806 5.230664 5.568221 26 C 3.217608 2.512080 1.526221 2.538031 3.004579 27 C 3.594312 3.566208 2.532648 3.629439 3.683464 28 C 4.229658 4.701102 3.806254 4.779593 4.687563 29 C 4.541582 5.062641 4.350429 5.133927 5.129452 30 C 4.243745 4.382547 3.848957 4.427855 4.662654 31 C 3.587144 3.107763 2.563074 3.125034 3.627808 32 H 3.130628 4.458666 5.201506 6.632115 7.611720 33 H 1.080525 2.857290 3.530665 4.814870 5.834502 34 H 4.346117 2.647226 1.924674 2.497890 3.087370 35 H 4.881458 2.752514 2.166795 1.092306 2.155046 36 H 8.141603 5.731126 5.870017 4.953896 5.685163 37 H 8.568744 6.484850 6.781992 6.303490 7.067955 38 H 10.027202 8.261961 8.513435 8.264617 8.883911 39 H 8.584785 7.244505 6.919457 7.065960 7.216379 40 H 6.835309 5.128276 4.622236 4.608493 4.788863 41 H 3.891060 3.804663 2.724044 3.871321 3.833895 42 H 5.365220 6.107088 5.433258 6.185845 6.097849 43 H 4.904080 5.065648 4.698151 5.102194 5.375986 44 H 2.740743 1.090564 2.189776 2.811710 4.229959 45 H 3.310516 1.090418 2.180631 2.759280 4.195813 46 H 6.011883 4.217492 2.779042 2.168628 1.091927 47 H 6.795804 4.716809 3.511149 2.172373 1.092462 48 H 5.800214 4.242982 2.824053 2.173737 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735735 6.614323 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035213 2.503634 3.719978 1.400000 22 C 5.973018 4.411918 3.775580 2.453712 2.420792 23 C 6.316863 5.203213 4.267409 1.435757 2.792725 24 C 5.537980 4.938900 3.764604 2.454499 2.420651 25 C 4.155224 3.756297 2.486661 3.721089 1.399564 26 C 3.866599 6.243143 5.750798 10.267251 6.753482 27 C 4.883227 7.243200 6.559682 10.510784 7.370995 28 C 6.139040 8.536734 7.913693 11.847654 8.752706 29 C 6.585590 8.990662 8.553618 12.890538 9.543805 30 C 5.873348 8.211428 7.955668 12.701662 9.082104 31 C 4.526568 6.845391 6.597953 11.457341 7.748652 32 H 6.796887 7.995198 7.091438 8.860809 7.165918 33 H 5.699459 7.612964 7.191150 11.224697 8.043367 34 H 2.465322 4.208083 3.188208 7.078545 3.782457 35 H 2.119894 4.265968 4.328697 9.791867 5.699094 36 H 3.490294 1.079728 2.208206 6.610728 2.939269 37 H 4.822890 2.753931 2.728914 4.585236 2.160664 38 H 6.860234 5.078127 4.649194 2.674224 3.403877 39 H 6.179574 5.875421 4.633396 2.675617 3.403751 40 H 3.776941 4.022113 2.685668 4.594856 2.150317 41 H 4.905700 7.147535 6.289735 9.754600 6.914158 42 H 7.651000 10.058593 9.631638 13.909740 10.615935 43 H 6.516162 8.768632 8.653599 13.591651 9.855014 44 H 3.360077 5.098189 4.953656 9.792534 6.061739 45 H 2.574954 3.925623 3.505221 8.033386 4.421404 46 H 2.772039 4.808910 4.204784 8.592092 5.104844 47 H 2.697999 4.502230 4.416607 9.465969 5.610566 48 H 3.440249 5.717164 5.413435 10.251434 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788222 2.425585 1.398893 0.000000 25 C 2.413710 2.788632 2.408002 1.386174 0.000000 26 C 8.008930 9.046832 9.004988 7.912163 6.708795 27 C 8.684980 9.588914 9.348315 8.143230 7.066443 28 C 10.068203 10.972490 10.709555 9.484570 8.431882 29 C 10.821538 11.825491 11.689672 10.520352 9.386260 30 C 10.294523 11.398760 11.425337 10.350082 9.126745 31 C 8.937431 10.065866 10.152130 9.127170 7.871692 32 H 7.919873 8.351882 8.078752 7.333195 6.846670 33 H 9.042450 9.998614 10.057709 9.169834 8.123805 34 H 5.100122 5.985494 5.825307 4.715978 3.535709 35 H 6.793243 8.061651 8.386871 7.535406 6.162838 36 H 2.942330 4.261380 5.271726 5.279887 4.280016 37 H 1.084507 2.133703 3.385938 3.872478 3.401232 38 H 2.147359 1.083905 2.156640 3.407118 3.872507 39 H 3.872200 3.407249 2.156109 1.083987 2.147859 40 H 3.394853 3.872188 3.391296 2.142977 1.083572 41 H 8.246921 9.035955 8.663367 7.405588 6.430571 42 H 11.899690 12.892581 12.728939 11.540079 10.427784 43 H 11.020176 12.176574 12.286719 11.258003 10.001989 44 H 6.998813 8.151617 8.473079 7.720535 6.495927 45 H 5.339599 6.428704 6.726420 6.025647 4.851452 46 H 6.463739 7.450399 7.320613 6.160153 4.928927 47 H 6.816374 7.973007 8.115204 7.141720 5.825896 48 H 7.845060 8.947107 8.939457 7.825693 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720963 2.393794 1.384208 32 H 5.574474 5.511290 6.296712 7.067107 7.117532 33 H 3.037202 3.513623 3.888646 3.882892 3.446316 34 H 3.197238 3.608348 4.992933 5.876642 5.635544 35 H 2.756844 4.038627 4.997273 5.053578 4.097524 36 H 7.296596 8.318245 9.606652 10.029996 9.206157 37 H 8.305446 9.122007 10.490542 11.129246 10.477958 38 H 10.017944 10.604724 11.989060 12.811812 12.339373 39 H 8.140766 8.187743 9.476497 10.605296 10.576444 40 H 5.904444 6.147483 7.491414 8.494929 8.326464 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162606 43 H 3.409818 3.868990 3.377980 2.162604 1.083431 44 H 2.747702 3.986250 4.920863 4.979276 4.051866 45 H 3.461147 4.469736 5.690345 6.120157 5.428721 46 H 3.332315 3.678970 4.773045 5.479229 5.251473 47 H 4.011540 4.744162 5.669381 5.993636 5.429962 48 H 2.669563 3.206063 3.958798 4.274793 3.880754 31 32 33 34 35 31 C 0.000000 32 H 6.419457 0.000000 33 H 2.988499 4.161549 0.000000 34 H 4.435698 4.992938 4.912413 0.000000 35 H 2.821873 7.126037 4.730022 3.499225 0.000000 36 H 7.842630 8.806742 8.543768 5.247733 5.211178 37 H 9.099070 8.376356 9.216722 5.630094 6.805305 38 H 10.992036 9.096573 10.831984 7.005966 8.928823 39 H 9.429562 7.383577 9.447055 5.001411 8.073494 40 H 7.129125 6.497561 7.548235 2.760978 5.623675 41 H 3.366816 5.165678 4.088654 3.167178 4.521388 42 H 3.386801 7.828399 4.645037 6.929805 6.061192 43 H 2.135332 7.911389 3.972756 6.557247 4.570003 44 H 2.816155 5.159379 2.707764 3.629708 2.568555 45 H 4.111737 4.597310 3.801673 2.534807 3.068141 46 H 4.260601 7.379393 6.166160 2.657959 3.061181 47 H 4.436007 8.580405 6.760017 3.902103 2.514651 48 H 3.080661 7.836344 5.637060 3.751643 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336835 0.000000 38 H 4.727222 2.458534 0.000000 39 H 6.290391 4.956416 4.301635 0.000000 40 H 4.745885 4.297045 4.956071 2.473174 0.000000 41 H 8.223259 8.795557 10.074056 7.347558 5.466933 42 H 11.094004 12.212348 13.883340 11.584441 9.516828 43 H 9.714096 11.119702 13.085295 11.536941 9.243444 44 H 5.988567 7.000867 8.948037 8.245542 6.077322 45 H 4.831452 5.443096 7.240865 6.601230 4.560253 46 H 5.819977 6.901557 8.477865 6.381180 4.040663 47 H 5.394380 7.007810 8.907662 7.552433 5.154219 48 H 6.715048 8.126555 9.938014 8.087104 5.700695 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468561 5.976013 4.531996 0.000000 45 H 4.538884 7.175210 6.084297 1.772634 0.000000 46 H 3.518189 6.439718 6.086261 4.761945 4.406878 47 H 4.912611 6.913811 6.010974 4.912783 4.850462 48 H 3.563290 5.176612 4.579694 4.426482 4.754069 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322637 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5500244861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075713411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000089 -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1111 589. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000169 0.000000886 0.000000307 2 9 0.000000063 0.000001581 0.000001186 3 9 -0.000002085 0.000000187 0.000000094 4 8 -0.000000703 0.000000207 0.000000331 5 7 0.000000779 -0.000001284 0.000001649 6 7 0.000000848 -0.000000760 0.000000455 7 7 0.000000623 -0.000001432 0.000000482 8 7 -0.000000663 0.000000901 -0.000000323 9 7 -0.000000305 -0.000003119 -0.000001686 10 6 0.000000975 -0.000000766 -0.000001362 11 6 0.000002869 0.000000905 0.000000383 12 6 0.000001163 0.000000608 0.000000119 13 6 -0.000000180 -0.000000432 0.000000113 14 6 0.000000449 0.000001845 0.000001263 15 6 -0.000001522 0.000000243 -0.000000034 16 6 -0.000000432 0.000000462 0.000000528 17 6 0.000000403 0.000000900 0.000000724 18 6 -0.000000180 -0.000000680 -0.000000364 19 6 -0.000000842 -0.000001487 -0.000001804 20 6 0.000000077 -0.000000478 -0.000000594 21 6 0.000000464 -0.000001482 -0.000000047 22 6 0.000000064 -0.000000861 -0.000001296 23 6 0.000000865 -0.000002213 -0.000001235 24 6 -0.000001049 -0.000001551 -0.000000230 25 6 -0.000000276 -0.000000541 -0.000000547 26 6 -0.000000070 0.000000809 -0.000000301 27 6 -0.000000843 0.000000398 0.000000605 28 6 0.000000961 0.000000764 -0.000000867 29 6 -0.000000431 0.000001155 0.000000440 30 6 -0.000000291 0.000001312 0.000001184 31 6 0.000000423 0.000001832 0.000000309 32 1 0.000001450 -0.000001720 -0.000000178 33 1 0.000001194 0.000000082 0.000000340 34 1 0.000000196 -0.000000550 -0.000000452 35 1 -0.000000070 0.000001379 0.000000936 36 1 0.000000015 0.000000904 0.000000310 37 1 0.000000502 -0.000000317 0.000000085 38 1 0.000000447 -0.000001512 -0.000000669 39 1 -0.000000815 -0.000001838 -0.000001373 40 1 -0.000000702 -0.000000913 -0.000000796 41 1 -0.000000670 -0.000000108 -0.000000316 42 1 -0.000000441 0.000001177 0.000000368 43 1 0.000000021 0.000001754 0.000001027 44 1 0.000000562 0.000000991 0.000000659 45 1 0.000000882 -0.000000460 0.000000461 46 1 -0.000001347 0.000000881 -0.000000226 47 1 -0.000001310 0.000001240 0.000000195 48 1 -0.000001235 0.000001102 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000000964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001367 RMS 0.000000285 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -2.38D-10 DEPred=-3.60D-10 R= 6.60D-01 Trust test= 6.60D-01 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00335 0.00436 0.00496 0.00725 Eigenvalues --- 0.00854 0.00963 0.01234 0.01458 0.01641 Eigenvalues --- 0.01791 0.01860 0.01875 0.02005 0.02063 Eigenvalues --- 0.02098 0.02115 0.02154 0.02176 0.02191 Eigenvalues --- 0.02194 0.02216 0.02230 0.02239 0.02264 Eigenvalues --- 0.02292 0.02422 0.02441 0.02533 0.02655 Eigenvalues --- 0.02803 0.03361 0.03740 0.04569 0.04665 Eigenvalues --- 0.04887 0.05193 0.05489 0.05590 0.05605 Eigenvalues --- 0.05811 0.06116 0.06778 0.07220 0.07558 Eigenvalues --- 0.07916 0.08178 0.08981 0.09059 0.12017 Eigenvalues --- 0.13219 0.13821 0.14585 0.15124 0.15351 Eigenvalues --- 0.15495 0.15783 0.15912 0.15965 0.15987 Eigenvalues --- 0.16016 0.16077 0.16125 0.16151 0.17879 Eigenvalues --- 0.18292 0.19285 0.19663 0.20485 0.21683 Eigenvalues --- 0.21844 0.22032 0.22702 0.23122 0.23215 Eigenvalues --- 0.23826 0.24042 0.24524 0.24812 0.24863 Eigenvalues --- 0.25116 0.25681 0.25772 0.27420 0.28324 Eigenvalues --- 0.28726 0.29569 0.29922 0.30308 0.32061 Eigenvalues --- 0.32860 0.33432 0.33903 0.34273 0.34481 Eigenvalues --- 0.34608 0.34785 0.34998 0.35421 0.35486 Eigenvalues --- 0.35512 0.35561 0.35609 0.35638 0.35675 Eigenvalues --- 0.36010 0.36223 0.36361 0.37432 0.37797 Eigenvalues --- 0.38470 0.38763 0.40692 0.41441 0.41942 Eigenvalues --- 0.43300 0.43906 0.44075 0.44480 0.45585 Eigenvalues --- 0.46182 0.46898 0.47398 0.47772 0.47975 Eigenvalues --- 0.48296 0.49291 0.49734 0.50211 0.51170 Eigenvalues --- 0.52104 0.53623 0.54457 0.55953 0.60067 Eigenvalues --- 0.63828 0.66786 1.26930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-5.00490071D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22013 0.06335 0.47128 0.03405 0.21118 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 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 0.000091 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.782487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925955 6.672881 2 9 0 -2.016726 10.808389 2.836421 3 9 0 2.401835 9.484255 -0.008825 4 8 0 1.073546 8.395175 4.459978 5 7 0 1.118802 11.162725 5.088449 6 7 0 2.141144 10.899691 5.933396 7 7 0 2.716620 12.529635 4.474708 8 7 0 -0.509362 7.358210 6.484856 9 7 0 3.786679 4.284857 11.984561 10 6 0 3.070470 11.743883 5.526141 11 6 0 1.482706 12.129612 4.227298 12 6 0 -0.105869 10.394591 5.141457 13 6 0 -0.065421 9.168562 4.188090 14 6 0 -1.363908 8.315542 4.368355 15 6 0 -1.368317 7.099396 3.430984 16 6 0 -1.496643 7.856809 5.797014 17 6 0 -2.208047 7.236934 8.038225 18 6 0 -0.889389 7.009066 7.764263 19 6 0 2.996921 4.748059 11.272888 20 6 0 0.111145 6.432785 8.681739 21 6 0 -0.107158 6.404039 10.064316 22 6 0 0.833373 5.849620 10.917480 23 6 0 2.017880 5.320613 10.392516 24 6 0 2.251805 5.352538 9.013691 25 6 0 1.302032 5.905762 8.169087 26 6 0 0.056820 9.654381 2.746427 27 6 0 1.182315 9.332433 1.990226 28 6 0 1.304649 9.809488 0.695283 29 6 0 0.340831 10.608766 0.103117 30 6 0 -0.787647 10.936449 0.846319 31 6 0 -0.908122 10.458272 2.139711 32 1 0 4.035992 11.799245 6.008424 33 1 0 0.825714 12.505581 3.456232 34 1 0 0.919314 7.960261 5.317110 35 1 0 -2.220489 8.950649 4.131630 36 1 0 -2.756241 7.023422 8.943602 37 1 0 -1.010061 6.833103 10.484823 38 1 0 0.659230 5.832705 11.987171 39 1 0 3.171021 4.943642 8.610113 40 1 0 1.477355 5.927344 7.100010 41 1 0 1.958705 8.715595 2.422262 42 1 0 0.471854 10.964781 -0.911442 43 1 0 -1.573586 11.558402 0.434860 44 1 0 -0.944845 11.045775 4.893649 45 1 0 -0.215942 10.058792 6.173026 46 1 0 -0.485721 6.482543 3.612148 47 1 0 -2.261923 6.493585 3.598121 48 1 0 -1.360940 7.421092 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652293 4.243739 4.787551 0.000000 5 N 5.466610 3.876690 5.517756 2.838372 0.000000 6 N 5.978014 5.185313 6.114033 3.095695 1.352148 7 N 7.655811 5.296342 5.429134 4.449008 2.190467 8 N 2.553428 5.242801 7.427181 2.771466 4.367517 9 N 9.349801 12.646123 13.145069 8.993061 10.098464 10 C 7.255496 5.830035 6.015716 4.042061 2.082865 11 C 6.608513 3.990763 5.078135 3.763983 1.344945 12 C 4.094849 3.022548 5.800232 2.419318 1.446603 13 C 4.035062 2.885071 4.878638 1.403316 2.487915 14 C 2.848249 2.997880 5.891215 2.440475 3.845626 15 C 3.718691 3.811898 5.633283 2.949672 5.044164 16 C 1.734157 4.212769 7.180145 2.946757 4.274541 17 C 1.718465 6.312738 9.542351 4.991416 5.931352 18 C 2.540034 6.323715 8.796568 4.085672 5.333451 19 C 8.192888 11.534220 12.250009 7.963452 9.106182 20 C 3.986614 7.605359 9.491292 4.753994 6.024901 21 C 4.705209 8.676820 10.828247 6.063603 6.993376 22 C 6.079428 9.900301 11.621307 6.945277 7.892284 23 C 6.761656 10.172920 11.210318 6.748311 7.941771 24 C 6.292603 9.281451 9.924686 5.601985 7.102780 25 C 4.975588 7.967888 8.994077 4.472904 6.095864 26 C 5.262921 2.374748 3.622078 2.357030 2.981270 27 C 6.428712 3.623307 2.346590 2.643853 3.599026 28 C 7.598585 4.076004 1.343637 4.028227 4.600619 29 C 7.839990 3.615090 2.350487 4.941568 5.075987 30 C 6.918816 2.342551 3.607344 4.793814 4.656331 31 C 5.594980 1.355356 4.064570 3.683343 3.646880 32 H 8.051906 6.904983 6.651086 4.770898 3.124341 33 H 6.774430 3.368098 4.859957 4.238439 2.133846 34 H 4.139540 4.783929 5.734632 0.973454 3.216808 35 H 2.846543 2.273826 6.228482 3.356640 4.118210 36 H 2.454835 7.222916 10.621083 6.054079 6.856529 37 H 4.433099 8.678383 11.348405 6.563555 7.238684 38 H 6.778872 10.754273 12.659953 7.962195 8.729987 39 H 7.115261 9.728489 9.772150 5.791036 7.435772 40 H 4.914253 7.362839 8.002613 3.636348 5.619978 41 H 6.572549 4.511692 2.587931 2.244651 3.715162 42 H 8.874291 4.501552 2.594513 5.984736 6.037915 43 H 7.356547 2.554679 4.505875 5.763236 5.390863 44 H 4.133860 2.331838 6.137823 3.359711 2.076118 45 H 3.536102 3.864926 6.737813 2.713842 2.043653 46 H 4.210909 4.653889 5.519031 2.609270 5.163145 47 H 3.469653 4.388376 6.610961 3.934996 5.954095 48 H 4.613219 3.479320 4.914866 3.342469 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457732 6.418045 0.000000 9 N 9.114846 11.203539 7.625498 0.000000 10 C 1.319911 1.359459 5.741817 9.892483 0.000000 11 C 2.203864 1.320521 5.641912 11.270474 2.087289 12 C 2.435438 3.601307 3.344718 9.965382 3.472420 13 C 3.303306 4.372496 2.957971 9.973676 4.272759 14 C 4.627371 5.866907 2.475138 10.039001 5.723434 15 C 5.746357 6.874850 3.182911 10.375899 6.757497 16 C 4.744599 6.429260 1.302479 8.885835 6.003436 17 C 6.063130 8.060005 2.305037 7.760481 7.381456 18 C 5.260529 7.368932 1.379567 6.862786 6.565681 19 C 8.190550 10.336670 6.483221 1.159634 9.053843 20 C 5.623836 7.852337 2.463277 5.388114 6.850049 21 C 6.506169 8.760158 3.726224 4.831174 7.694562 22 C 7.214886 9.469875 4.871030 3.508441 8.295389 23 C 7.143182 9.353004 5.080212 2.595390 8.126989 24 C 6.345973 8.504655 4.247560 3.510249 7.326835 25 C 5.535499 7.715257 2.868343 4.833078 6.648022 26 C 4.006491 4.281188 4.423665 11.317541 4.601620 27 C 4.350200 4.329994 5.192401 11.495541 4.677918 28 C 5.415357 4.865893 6.543588 12.811316 5.495197 29 C 6.108839 5.333378 7.212179 13.893682 6.176456 30 C 5.870053 5.289928 6.683887 13.756038 6.118640 31 C 4.887220 4.783462 5.352539 12.532888 5.380511 32 H 2.098875 2.150930 6.372599 9.604291 1.080692 33 H 3.231962 2.147882 6.119674 12.209832 3.147005 34 H 3.242363 4.981880 1.940930 8.135433 4.357403 35 H 5.105778 6.107528 3.316849 10.932712 6.143376 36 H 6.933338 8.957768 3.347534 7.717316 8.240895 37 H 6.868968 9.080756 4.065240 5.634845 8.084246 38 H 8.032347 10.272236 5.828228 3.489524 9.083007 39 H 6.610596 8.651899 4.887952 3.492840 7.467548 40 H 5.150324 7.212368 2.524448 5.647085 6.232753 41 H 4.139035 4.397030 4.943533 10.696284 4.476674 42 H 7.045748 6.041387 8.287060 14.896857 6.985863 43 H 6.668359 5.972397 7.441548 14.663986 6.893678 44 H 3.259715 3.972868 4.039767 10.880182 4.124337 45 H 2.514038 4.193957 2.734315 9.117743 3.749466 46 H 5.639132 6.896835 3.003298 9.653005 6.632614 47 H 6.652388 7.873258 3.486013 10.573383 7.727697 48 H 6.077908 6.861599 4.185711 11.333308 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341564 1.553607 0.000000 14 C 4.761327 2.550058 1.564035 0.000000 15 C 5.836567 3.921454 2.559725 1.535478 0.000000 16 C 5.440347 2.967212 2.521454 1.506360 2.487617 17 C 7.216863 4.772967 4.810984 3.917130 4.685161 18 C 6.660101 4.353711 4.258094 3.669365 4.360601 19 C 10.316031 8.894103 8.894557 8.911584 9.277906 20 C 7.360507 5.317574 5.263890 4.932122 5.495780 21 C 8.329503 6.337116 6.494179 6.138178 6.787866 22 C 9.198829 7.409546 7.556977 7.334838 7.902974 23 C 9.201020 7.604550 7.592217 7.529714 7.943131 24 C 8.332455 6.780496 6.574040 6.590289 6.879201 25 C 7.369304 5.594490 5.325798 5.230663 5.568227 26 C 3.217591 2.512080 1.526222 2.538032 3.004594 27 C 3.594292 3.566210 2.532647 3.629437 3.683471 28 C 4.229635 4.701103 3.806255 4.779595 4.687580 29 C 4.541555 5.062636 4.350429 5.133933 5.129480 30 C 4.243720 4.382539 3.848957 4.427863 4.662687 31 C 3.587124 3.107756 2.563075 3.125042 3.627838 32 H 3.130626 4.458665 5.201510 6.632114 7.611724 33 H 1.080525 2.857290 3.530642 4.814856 5.834487 34 H 4.346100 2.647228 1.924676 2.497891 3.087364 35 H 4.881456 2.752515 2.166793 1.092306 2.155049 36 H 8.141582 5.731105 5.870012 4.953893 5.685162 37 H 8.568752 6.484854 6.782003 6.303493 7.067949 38 H 10.027201 8.261959 8.513444 8.264618 8.883906 39 H 8.584733 7.244475 6.919450 7.065960 7.216387 40 H 6.835249 5.128238 4.622222 4.608492 4.788874 41 H 3.891046 3.804670 2.724043 3.871314 3.833888 42 H 5.365194 6.107084 5.433258 6.185851 6.097877 43 H 4.904058 5.065639 4.698152 5.102204 5.376023 44 H 2.740754 1.090564 2.189779 2.811711 4.229967 45 H 3.310522 1.090418 2.180628 2.759272 4.195806 46 H 6.011864 4.217487 2.779039 2.168628 1.091927 47 H 6.795801 4.716811 3.511151 2.172376 1.092462 48 H 5.800221 4.242995 2.824064 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719977 1.400000 22 C 5.973018 4.411914 3.775579 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938903 3.764605 2.454499 2.420651 25 C 4.155225 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243140 5.750799 10.267265 6.753485 27 C 4.883228 7.243201 6.559687 10.510809 7.371005 28 C 6.139043 8.536736 7.913700 11.847682 8.752717 29 C 6.585594 8.990660 8.553622 12.890558 9.543811 30 C 5.873351 8.211423 7.955668 12.701672 9.082105 31 C 4.526570 6.845385 6.597952 11.457348 7.748650 32 H 6.796878 7.995173 7.091415 8.860783 7.165887 33 H 5.699446 7.612949 7.191133 11.224678 8.043344 34 H 2.465331 4.208094 3.188219 7.078558 3.782466 35 H 2.119892 4.265965 4.328694 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822892 2.753923 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674222 3.403876 39 H 6.179575 5.875425 4.633397 2.675618 3.403750 40 H 3.776943 4.022121 2.685671 4.594856 2.150317 41 H 4.905700 7.147538 6.289742 9.754630 6.914170 42 H 7.651004 10.058591 9.631642 13.909763 10.615942 43 H 6.516165 8.768624 8.653596 13.591657 9.855013 44 H 3.360068 5.098166 4.953637 9.792519 6.061717 45 H 2.574939 3.925599 3.505196 8.033366 4.421375 46 H 2.772041 4.808915 4.204787 8.592099 5.104848 47 H 2.697992 4.502221 4.416595 9.465957 5.610554 48 H 3.440248 5.717162 5.413434 10.251442 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008939 9.046842 9.004997 7.912168 6.708796 27 C 8.684996 9.588932 9.348334 8.143245 7.066451 28 C 10.068220 10.972509 10.709576 9.484588 8.431893 29 C 10.821548 11.825503 11.689687 10.520365 9.386268 30 C 10.294526 11.398764 11.425344 10.350087 9.126747 31 C 8.937433 10.065869 10.152133 9.127172 7.871690 32 H 7.919860 8.351864 8.078719 7.333143 6.846616 33 H 9.042446 9.998605 10.057686 9.169793 8.123761 34 H 5.100140 5.985510 5.825318 4.715980 3.535705 35 H 6.793243 8.061651 8.386872 7.535405 6.162836 36 H 2.942325 4.261377 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246942 9.035979 8.663391 7.405606 6.430581 42 H 11.899701 12.892594 12.728955 11.540094 10.427794 43 H 11.020176 12.176574 12.286722 11.258006 10.001989 44 H 6.998801 8.151602 8.473060 7.720509 6.495897 45 H 5.339587 6.428688 6.726395 6.025610 4.851408 46 H 6.463740 7.450401 7.320620 6.160164 4.928938 47 H 6.816356 7.972990 8.115194 7.141717 5.825894 48 H 7.845059 8.947108 8.939464 7.825703 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574484 5.511312 6.296732 7.067115 7.117531 33 H 3.037163 3.513574 3.888590 3.882834 3.446266 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038619 4.997268 5.053577 4.097526 36 H 7.296591 8.318245 9.606652 10.029991 9.206147 37 H 8.305458 9.122026 10.490560 11.129258 10.477963 38 H 10.017956 10.604745 11.989082 12.811825 12.339378 39 H 8.140769 8.187756 9.476515 10.605309 10.576450 40 H 5.904440 6.147486 7.491422 8.494935 8.326466 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986254 4.920865 4.979271 4.051858 45 H 3.461145 4.469736 5.690344 6.120152 5.428714 46 H 3.332324 3.678974 4.773059 5.479253 5.251501 47 H 4.011557 4.744171 5.669402 5.993671 5.430005 48 H 2.669587 3.206078 3.958823 4.274832 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988459 4.161548 0.000000 34 H 4.435701 4.992934 4.912388 0.000000 35 H 2.821875 7.126038 4.730017 3.499228 0.000000 36 H 7.842619 8.806713 8.543752 5.247744 5.211171 37 H 9.099074 8.376358 9.216734 5.630119 6.805307 38 H 10.992039 9.096567 10.831985 7.005987 8.928823 39 H 9.429563 7.383513 9.447003 5.001404 8.073493 40 H 7.129122 6.497493 7.548176 2.760959 5.623674 41 H 3.366816 5.165712 4.088612 3.167177 4.521377 42 H 3.386801 7.828407 4.644982 6.929807 6.061190 43 H 2.135332 7.911383 3.972716 6.557250 4.570008 44 H 2.816147 5.159378 2.707782 3.629711 2.568559 45 H 4.111731 4.597305 3.801683 2.534803 3.068141 46 H 4.260624 7.379387 6.166130 2.657945 3.061181 47 H 4.436043 8.580404 6.760009 3.902093 2.514659 48 H 3.080705 7.836364 5.637054 3.751642 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795581 10.074084 7.347574 5.466934 42 H 11.093999 12.212359 13.883355 11.584457 9.516837 43 H 9.714083 11.119702 13.085295 11.536945 9.243445 44 H 5.988539 7.000863 8.948028 8.245513 6.077287 45 H 4.831427 5.443096 7.240857 6.601187 4.560199 46 H 5.819984 6.901557 8.477866 6.381193 4.040680 47 H 5.394372 7.007788 8.907640 7.552434 5.154227 48 H 6.715044 8.126552 9.938013 8.087117 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976009 4.531986 0.000000 45 H 4.538887 7.175205 6.084289 1.772636 0.000000 46 H 3.518177 6.439743 6.086293 4.761946 4.406862 47 H 4.912603 6.913848 6.011023 4.912792 4.850451 48 H 3.563287 5.176650 4.579745 4.426501 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509042659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084510698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000019 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000049 0.000001189 0.000000794 2 9 0.000000252 0.000001537 0.000001073 3 9 -0.000000885 0.000000250 -0.000000282 4 8 -0.000000263 -0.000000088 -0.000000280 5 7 0.000000963 -0.000000156 0.000000245 6 7 0.000001080 -0.000001008 -0.000000114 7 7 0.000001415 -0.000000639 0.000000235 8 7 -0.000000056 0.000000082 0.000000104 9 7 -0.000000129 -0.000002732 -0.000001668 10 6 0.000001548 -0.000001187 0.000000055 11 6 0.000001107 -0.000000437 0.000000492 12 6 0.000000777 0.000000340 0.000000535 13 6 0.000000015 0.000000439 0.000000320 14 6 -0.000000346 0.000000977 0.000000193 15 6 -0.000001136 0.000001134 0.000000089 16 6 -0.000000371 0.000000807 0.000000216 17 6 0.000000117 0.000000492 0.000000329 18 6 -0.000000225 0.000000084 0.000000103 19 6 -0.000000273 -0.000002352 -0.000001447 20 6 -0.000000134 -0.000000548 -0.000000335 21 6 0.000000253 -0.000000650 -0.000000360 22 6 0.000000226 -0.000001290 -0.000000623 23 6 -0.000000245 -0.000001675 -0.000000961 24 6 -0.000000485 -0.000001581 -0.000001183 25 6 -0.000000495 -0.000001036 -0.000000764 26 6 -0.000000133 0.000000638 0.000000345 27 6 -0.000000437 0.000000392 -0.000000142 28 6 -0.000000768 0.000000581 0.000000038 29 6 -0.000000391 0.000000989 0.000000471 30 6 -0.000000016 0.000001377 0.000000596 31 6 0.000000055 0.000001170 0.000000705 32 1 0.000001541 -0.000001683 -0.000000246 33 1 0.000001242 0.000000200 0.000000736 34 1 -0.000000286 -0.000000223 -0.000000236 35 1 -0.000000150 0.000001350 0.000000718 36 1 0.000000239 0.000000598 0.000000394 37 1 0.000000531 -0.000000394 -0.000000021 38 1 0.000000472 -0.000001417 -0.000000634 39 1 -0.000000763 -0.000001884 -0.000001412 40 1 -0.000000711 -0.000000852 -0.000000810 41 1 -0.000000642 -0.000000048 -0.000000329 42 1 -0.000000529 0.000001202 0.000000491 43 1 0.000000045 0.000001805 0.000001079 44 1 0.000000943 0.000000639 0.000000822 45 1 0.000000796 0.000000070 0.000000432 46 1 -0.000001278 0.000000703 -0.000000194 47 1 -0.000001313 0.000001491 0.000000224 48 1 -0.000001207 0.000001342 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002732 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 0.000000331 RMS 0.000000077 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -4.46D-11 DEPred=-9.78D-11 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00050 0.00261 0.00447 Eigenvalues --- 0.00551 0.00776 0.00930 0.01039 0.01324 Eigenvalues --- 0.01462 0.01567 0.01630 0.01823 0.01907 Eigenvalues --- 0.01936 0.02014 0.02042 0.02108 0.02153 Eigenvalues --- 0.02157 0.02184 0.02199 0.02212 0.02231 Eigenvalues --- 0.02253 0.02271 0.02291 0.02386 0.02526 Eigenvalues --- 0.02640 0.02813 0.03122 0.03807 0.04153 Eigenvalues --- 0.04448 0.04668 0.05031 0.05300 0.05543 Eigenvalues --- 0.05563 0.05632 0.06051 0.06384 0.06513 Eigenvalues --- 0.06897 0.07775 0.08702 0.09132 0.11196 Eigenvalues --- 0.11750 0.13216 0.14383 0.14661 0.14959 Eigenvalues --- 0.15558 0.15729 0.15842 0.15896 0.15961 Eigenvalues --- 0.16006 0.16018 0.16062 0.16157 0.16643 Eigenvalues --- 0.17446 0.18187 0.18609 0.19853 0.20321 Eigenvalues --- 0.21552 0.21993 0.22315 0.22658 0.22763 Eigenvalues --- 0.23155 0.23631 0.24098 0.24376 0.24842 Eigenvalues --- 0.24936 0.25124 0.25637 0.26139 0.27178 Eigenvalues --- 0.27969 0.28882 0.29795 0.29896 0.30845 Eigenvalues --- 0.32489 0.32572 0.33088 0.34318 0.34388 Eigenvalues --- 0.34563 0.34810 0.34974 0.35070 0.35357 Eigenvalues --- 0.35459 0.35511 0.35555 0.35606 0.35666 Eigenvalues --- 0.35873 0.36014 0.36148 0.36316 0.37397 Eigenvalues --- 0.37910 0.39526 0.39798 0.40893 0.42086 Eigenvalues --- 0.42800 0.43427 0.44495 0.44633 0.45544 Eigenvalues --- 0.46134 0.46346 0.47137 0.47447 0.47818 Eigenvalues --- 0.48192 0.48521 0.49566 0.50128 0.52413 Eigenvalues --- 0.53172 0.54124 0.55933 0.57230 0.58660 Eigenvalues --- 0.62778 0.67557 1.27774 Eigenvalue 1 is 1.42D-12 Eigenvector: D32 D31 D35 D34 D38 1 0.27937 0.27829 0.26938 0.26830 0.25445 D37 D30 D33 D36 D2 1 0.25337 0.23910 0.22911 0.21418 0.14688 Eigenvalue 2 is 2.16D-05 Eigenvector: D107 D121 D52 D48 D19 1 0.22620 -0.21286 -0.20512 -0.20382 -0.20359 D6 D50 D123 D17 D73 1 0.18761 -0.18187 -0.17847 -0.17414 0.17071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-5.75347979D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.76749 0.27282 -0.07547 -0.08258 0.11774 Iteration 1 RMS(Cart)= 0.00025961 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 3.27708 0.00000 0.00000 0.00002 0.00001 3.27710 R2 3.24743 0.00000 0.00000 -0.00002 -0.00002 3.24741 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53912 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65190 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00002 -0.00002 2.54156 R9 2.73368 0.00000 0.00000 -0.00002 -0.00002 2.73366 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 R18 2.93589 0.00000 0.00000 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90163 0.00000 0.00000 -0.00001 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00002 -0.00002 2.78688 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 -0.00001 -0.00001 2.61838 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64461 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 -0.00001 -0.00001 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 -0.00001 1.86316 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00003 0.00003 2.11055 A5 2.25784 0.00000 0.00000 -0.00003 -0.00003 2.25781 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 -0.00002 -0.00002 1.95824 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15089 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00001 0.00001 1.90277 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93029 0.00000 0.00000 -0.00003 -0.00003 1.93026 A19 1.91786 0.00000 0.00000 0.00003 0.00003 1.91789 A20 1.89778 0.00000 0.00000 -0.00002 -0.00002 1.89776 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86863 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 -0.00006 -0.00006 1.90761 A26 1.92727 0.00000 0.00000 0.00003 0.00003 1.92731 A27 1.94335 0.00000 0.00000 0.00001 0.00001 1.94336 A28 1.92683 0.00000 0.00000 0.00003 0.00003 1.92686 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A31 1.90282 0.00000 0.00000 -0.00001 -0.00001 1.90281 A32 1.88968 0.00000 0.00000 -0.00001 -0.00001 1.88967 A33 1.92179 0.00000 0.00000 -0.00001 -0.00001 1.92178 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92641 A35 1.92847 0.00000 0.00000 -0.00001 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00001 0.00001 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00001 0.00001 1.89131 A39 1.98456 0.00000 0.00000 0.00001 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 -0.00002 -0.00002 2.11057 A44 2.24634 0.00000 0.00000 0.00002 0.00002 2.24637 A45 1.99294 0.00000 0.00000 0.00002 0.00002 1.99295 A46 2.08169 0.00000 0.00000 -0.00003 -0.00003 2.08166 A47 2.20851 0.00000 0.00000 0.00001 0.00001 2.20852 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 A52 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A53 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00001 0.00001 2.08470 A65 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09236 A66 2.09867 0.00000 0.00000 0.00001 0.00001 2.09867 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13751 0.00000 0.00000 0.00001 0.00001 2.13752 A75 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00001 0.00001 2.11928 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 0.00000 0.00000 0.00001 0.00001 2.11890 A80 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00010 0.00010 3.14092 A85 3.14273 0.00000 -0.00001 0.00009 0.00008 3.14282 D1 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D2 3.12823 0.00000 0.00000 0.00012 0.00012 3.12835 D3 0.00821 0.00000 0.00000 -0.00006 -0.00006 0.00815 D4 -3.11211 0.00000 0.00000 -0.00002 -0.00002 -3.11212 D5 1.24440 0.00000 0.00002 0.00004 0.00006 1.24446 D6 -0.87053 0.00000 0.00002 0.00004 0.00006 -0.87047 D7 -2.97055 0.00000 0.00002 -0.00001 0.00000 -2.97054 D8 0.00567 0.00000 0.00000 -0.00003 -0.00003 0.00564 D9 3.08520 0.00000 0.00000 -0.00004 -0.00004 3.08516 D10 -0.00701 0.00000 0.00000 0.00003 0.00003 -0.00698 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00004 0.00003 -3.07970 D13 0.06792 0.00000 -0.00001 0.00001 0.00000 0.06793 D14 -1.59319 0.00000 0.00001 -0.00004 -0.00003 -1.59321 D15 2.54811 0.00000 0.00001 -0.00001 0.00000 2.54811 D16 0.50354 0.00000 0.00001 0.00001 0.00002 0.50355 D17 1.47276 0.00000 0.00002 -0.00005 -0.00003 1.47273 D18 -0.66912 0.00000 0.00002 -0.00003 -0.00001 -0.66913 D19 -2.71370 0.00000 0.00002 -0.00001 0.00001 -2.71369 D20 -0.00271 0.00000 0.00000 0.00003 0.00003 -0.00269 D21 3.13201 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00129 0.00000 0.00000 -0.00001 -0.00001 -0.00130 D23 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13588 D24 0.00491 0.00000 0.00000 -0.00001 -0.00001 0.00490 D25 3.14016 0.00000 0.00000 0.00002 0.00002 3.14018 D26 -0.00810 0.00000 0.00000 -0.00004 -0.00004 -0.00814 D27 -3.13633 0.00000 0.00000 -0.00010 -0.00010 -3.13642 D28 0.01484 0.00000 0.00000 -0.00002 -0.00001 0.01483 D29 -3.13715 0.00000 0.00000 -0.00002 -0.00002 -3.13717 D30 0.94171 0.00000 0.00001 0.00018 0.00019 0.94191 D31 3.06487 0.00000 0.00001 0.00019 0.00020 3.06507 D32 -1.10220 0.00000 0.00001 0.00020 0.00021 -1.10199 D33 3.06790 0.00000 0.00001 0.00018 0.00019 3.06808 D34 -1.09213 0.00000 0.00001 0.00019 0.00020 -1.09194 D35 1.02398 0.00000 0.00001 0.00019 0.00020 1.02418 D36 -1.11995 0.00000 0.00001 0.00015 0.00016 -1.11979 D37 1.00320 0.00000 0.00001 0.00016 0.00017 1.00337 D38 3.11932 0.00000 0.00001 0.00017 0.00017 3.11949 D39 -1.03719 0.00000 0.00000 -0.00007 -0.00008 -1.03727 D40 1.09454 0.00000 0.00000 -0.00007 -0.00007 1.09446 D41 -3.12573 0.00000 0.00000 -0.00007 -0.00007 -3.12581 D42 3.13164 0.00000 -0.00001 -0.00008 -0.00008 3.13156 D43 -1.01982 0.00000 0.00000 -0.00008 -0.00008 -1.01990 D44 1.04310 0.00000 0.00000 -0.00008 -0.00008 1.04302 D45 1.02736 0.00000 -0.00001 -0.00003 -0.00003 1.02733 D46 -3.12410 0.00000 0.00000 -0.00003 -0.00003 -3.12413 D47 -1.06118 0.00000 0.00000 -0.00002 -0.00003 -1.06121 D48 -0.03122 0.00000 -0.00001 -0.00013 -0.00014 -0.03136 D49 -3.13942 0.00000 -0.00001 -0.00008 -0.00009 -3.13951 D50 2.04157 0.00000 -0.00001 -0.00015 -0.00016 2.04141 D51 -1.06663 0.00000 -0.00001 -0.00010 -0.00011 -1.06674 D52 -2.13257 0.00000 0.00000 -0.00017 -0.00017 -2.13274 D53 1.04242 0.00000 -0.00001 -0.00012 -0.00013 1.04229 D54 1.00485 0.00000 0.00000 0.00006 0.00006 1.00491 D55 3.10197 0.00000 0.00000 0.00006 0.00006 3.10204 D56 -1.08960 0.00000 0.00000 0.00007 0.00007 -1.08953 D57 -1.13364 0.00000 0.00000 0.00002 0.00003 -1.13362 D58 0.96348 0.00000 0.00000 0.00003 0.00003 0.96351 D59 3.05509 0.00000 0.00000 0.00004 0.00004 3.05513 D60 3.08273 0.00000 0.00000 0.00006 0.00006 3.08279 D61 -1.10334 0.00000 0.00000 0.00006 0.00006 -1.10327 D62 0.98828 0.00000 0.00000 0.00007 0.00007 0.98835 D63 2.36780 0.00000 0.00000 -0.00006 -0.00007 2.36773 D64 -0.78837 0.00000 -0.00001 0.00000 0.00000 -0.78837 D65 -1.76712 0.00000 0.00000 -0.00004 -0.00005 -1.76717 D66 1.35990 0.00000 -0.00001 0.00002 0.00002 1.35992 D67 0.30781 0.00000 -0.00001 -0.00007 -0.00008 0.30774 D68 -2.84835 0.00000 -0.00001 -0.00001 -0.00001 -2.84837 D69 -0.01460 0.00000 0.00000 0.00006 0.00006 -0.01454 D70 3.13828 0.00000 0.00000 0.00007 0.00006 3.13835 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00001 0.00001 -0.02669 D73 2.83212 0.00000 0.00000 0.00006 0.00005 2.83217 D74 -0.30780 0.00000 0.00000 0.00001 0.00001 -0.30779 D75 -0.32128 0.00000 0.00000 0.00005 0.00005 -0.32123 D76 2.82199 0.00000 0.00000 0.00000 0.00000 2.82199 D77 3.13136 0.00000 0.00000 -0.00001 -0.00001 3.13135 D78 -0.02954 0.00000 0.00000 -0.00003 -0.00002 -0.02956 D79 -0.01190 0.00000 0.00000 0.00004 0.00004 -0.01186 D80 3.11039 0.00000 0.00000 0.00002 0.00002 3.11041 D81 -3.13499 0.00000 0.00000 0.00004 0.00004 -3.13495 D82 0.00074 0.00000 0.00000 -0.00003 -0.00004 0.00071 D83 0.00825 0.00000 0.00000 -0.00001 -0.00001 0.00824 D84 -3.13920 0.00000 0.00000 -0.00008 -0.00008 -3.13929 D85 0.00727 0.00000 0.00000 -0.00003 -0.00003 0.00724 D86 3.13901 0.00000 0.00000 -0.00003 -0.00003 3.13898 D87 -3.11526 0.00000 0.00000 -0.00002 -0.00002 -3.11528 D88 0.01648 0.00000 0.00000 -0.00002 -0.00002 0.01646 D89 3.13890 0.00000 0.00000 0.00001 0.00001 3.13892 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00001 0.00001 3.14071 D94 0.00184 0.00000 0.00000 0.00003 0.00003 0.00187 D95 -0.00468 0.00000 0.00000 0.00002 0.00002 -0.00466 D96 3.13965 0.00000 0.00000 0.00004 0.00004 3.13969 D97 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D98 -3.13576 0.00000 0.00000 0.00005 0.00005 -3.13571 D99 3.13879 0.00000 0.00000 -0.00003 -0.00003 3.13875 D100 0.00308 0.00000 0.00000 0.00004 0.00004 0.00312 D101 -3.10865 0.00000 0.00000 0.00007 0.00007 -3.10858 D102 0.02607 0.00000 0.00000 0.00006 0.00006 0.02614 D103 0.00134 0.00000 0.00000 0.00002 0.00002 0.00136 D104 3.13607 0.00000 0.00000 0.00001 0.00002 3.13608 D105 -0.02359 0.00000 0.00000 -0.00003 -0.00003 -0.02362 D106 3.10729 0.00000 0.00000 -0.00004 -0.00004 3.10725 D107 -3.13277 0.00000 0.00000 0.00002 0.00002 -3.13276 D108 -0.00189 0.00000 0.00000 0.00001 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D111 0.00514 0.00000 0.00000 0.00001 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 -0.00002 -0.00003 -3.13460 D113 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14078 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13959 0.00000 0.00000 0.00004 0.00003 3.13962 D117 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D118 3.14122 0.00000 0.00000 0.00003 0.00003 3.14125 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00004 -0.00004 3.13199 D122 0.00096 0.00000 0.00000 -0.00002 -0.00002 0.00093 D123 -0.00867 0.00000 0.00000 -0.00005 -0.00005 -0.00872 D124 -3.13974 0.00000 0.00000 -0.00004 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001342 0.000006 NO RMS Displacement 0.000260 0.000004 NO Predicted change in Energy=-1.247739D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991738 7.926025 6.673002 2 9 0 -2.016762 10.808123 2.836351 3 9 0 2.402191 9.484584 -0.008555 4 8 0 1.073585 8.395140 4.460120 5 7 0 1.118730 11.162869 5.088241 6 7 0 2.141229 10.900051 5.933075 7 7 0 2.716298 12.529893 4.474115 8 7 0 -0.509370 7.358120 6.484931 9 7 0 3.786596 4.284395 11.984422 10 6 0 3.070410 11.744292 5.525579 11 6 0 1.482387 12.129706 4.226946 12 6 0 -0.105838 10.394607 5.141461 13 6 0 -0.065377 9.168524 4.188168 14 6 0 -1.363877 8.315532 4.368451 15 6 0 -1.368348 7.099395 3.431076 16 6 0 -1.496634 7.856766 5.797105 17 6 0 -2.208022 7.237077 8.038369 18 6 0 -0.889400 7.009072 7.764365 19 6 0 2.996821 4.747757 11.272870 20 6 0 0.111117 6.432735 8.681805 21 6 0 -0.107146 6.404005 10.064386 22 6 0 0.833362 5.849522 10.917528 23 6 0 2.017805 5.320393 10.392526 24 6 0 2.251678 5.352269 9.013685 25 6 0 1.301933 5.905589 8.169114 26 6 0 0.056913 9.654343 2.746500 27 6 0 1.182506 9.332546 1.990388 28 6 0 1.304903 9.809670 0.695475 29 6 0 0.341044 10.608843 0.103237 30 6 0 -0.787547 10.936358 0.846347 31 6 0 -0.908071 10.458137 2.139719 32 1 0 4.036001 11.799815 6.007714 33 1 0 0.825249 12.505515 3.455932 34 1 0 0.919304 7.960233 5.317251 35 1 0 -2.220446 8.950657 4.131747 36 1 0 -2.756220 7.023667 8.943769 37 1 0 -1.009994 6.833139 10.484936 38 1 0 0.659254 5.832649 11.987224 39 1 0 3.170824 4.943251 8.610073 40 1 0 1.477201 5.927086 7.100028 41 1 0 1.958921 8.715777 2.422472 42 1 0 0.472110 10.964888 -0.911308 43 1 0 -1.573546 11.558202 0.434836 44 1 0 -0.944925 11.045665 4.893699 45 1 0 -0.215768 10.058894 6.173072 46 1 0 -0.485792 6.482488 3.612260 47 1 0 -2.261994 6.493642 3.598184 48 1 0 -1.360919 7.421103 2.387265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896627 0.000000 3 F 8.727358 5.419631 0.000000 4 O 4.652285 4.243743 4.787603 0.000000 5 N 5.466678 3.876617 5.517358 2.838467 0.000000 6 N 5.978266 5.185272 6.113478 3.095809 1.352155 7 N 7.655872 5.296095 5.428342 4.449144 2.190464 8 N 2.553436 5.242794 7.427274 2.771465 4.367787 9 N 9.349784 12.646153 13.144962 8.992984 10.098922 10 C 7.255713 5.829895 6.014934 4.042194 2.082876 11 C 6.608473 3.990536 5.077615 3.764103 1.344935 12 C 4.094866 3.022608 5.800088 2.419324 1.446591 13 C 4.035070 2.885065 4.878655 1.403323 2.487901 14 C 2.848263 2.997766 5.891361 2.440483 3.845615 15 C 3.718709 3.811667 5.633574 2.949733 5.044162 16 C 1.734165 4.212732 7.180273 2.946761 4.274685 17 C 1.718455 6.312681 9.542449 4.991384 5.931473 18 C 2.540020 6.323690 8.796648 4.085649 5.333690 19 C 8.192863 11.534249 12.249965 7.963404 9.106619 20 C 3.986592 7.605342 9.491320 4.753946 6.025210 21 C 4.705199 8.676830 10.828245 6.063542 6.993682 22 C 6.079412 9.900321 11.621281 6.945213 7.892634 23 C 6.761634 10.172940 11.210295 6.748264 7.942185 24 C 6.292569 9.281454 9.924691 5.601957 7.103222 25 C 4.975552 7.967869 8.994111 4.472879 6.096255 26 C 5.262962 2.374745 3.622082 2.357055 2.981083 27 C 6.428801 3.623299 2.346597 2.643893 3.598728 28 C 7.598689 4.075993 1.343644 4.028270 4.600239 29 C 7.840074 3.615090 2.350486 4.941612 5.075629 30 C 6.918849 2.342548 3.607345 4.793846 4.656057 31 C 5.594990 1.355354 4.064569 3.683364 3.646690 32 H 8.052203 6.904849 6.650197 4.771034 3.124356 33 H 6.774265 3.367796 4.859571 4.238543 2.133838 34 H 4.139502 4.783914 5.734702 0.973458 3.217000 35 H 2.846531 2.273702 6.228640 3.356645 4.118113 36 H 2.454812 7.222843 10.621178 6.054044 6.856627 37 H 4.433119 8.678417 11.348414 6.563501 7.238946 38 H 6.778858 10.754296 12.659904 7.962118 8.730311 39 H 7.115220 9.728497 9.772167 5.791033 7.436265 40 H 4.914216 7.362829 8.002709 3.636387 5.620428 41 H 6.572651 4.511681 2.587942 2.244692 3.714903 42 H 8.874383 4.501556 2.594509 5.984782 6.037540 43 H 7.356541 2.554669 4.505882 5.763260 5.390622 44 H 4.133705 2.331940 6.137772 3.359710 2.076115 45 H 3.536251 3.865053 6.737659 2.713800 2.043649 46 H 4.210903 4.653711 5.519359 2.609360 5.163232 47 H 3.469690 4.388083 6.611273 3.935062 5.954094 48 H 4.613248 3.479039 4.915171 3.342497 5.238772 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.458194 6.418376 0.000000 9 N 9.115532 11.204396 7.625451 0.000000 10 C 1.319914 1.359464 5.742271 9.893413 0.000000 11 C 2.203861 1.320523 5.642129 11.271056 2.087297 12 C 2.435454 3.601285 3.344847 9.965533 3.472427 13 C 3.303331 4.372447 2.958008 9.973664 4.272752 14 C 4.627477 5.866841 2.475138 10.038946 5.723481 15 C 5.746487 6.874779 3.182894 10.375808 6.757558 16 C 4.744904 6.429403 1.302476 8.885789 6.003705 17 C 6.063466 8.060194 2.305046 7.760484 7.381798 18 C 5.260993 7.369279 1.379568 6.862775 6.566168 19 C 8.191224 10.337475 6.483188 1.159636 9.054737 20 C 5.624391 7.852831 2.463249 5.388115 6.850679 21 C 6.506716 8.760678 3.726207 4.831202 7.695213 22 C 7.215478 9.470500 4.871007 3.508486 8.296132 23 C 7.143845 9.353736 5.080181 2.595389 8.127830 24 C 6.346672 8.505402 4.247519 3.510214 7.327698 25 C 5.536148 7.715883 2.868298 4.833052 6.648777 26 C 4.006298 4.280861 4.423707 11.317512 4.601340 27 C 4.349828 4.329486 5.192468 11.495470 4.677422 28 C 5.414871 4.865159 6.543661 12.811237 5.494514 29 C 6.108395 5.332621 7.212242 13.893633 6.175798 30 C 5.869741 5.289328 6.683922 13.756021 6.118154 31 C 4.887030 4.783057 5.352563 12.532883 5.380200 32 H 2.098883 2.150943 6.373130 9.605456 1.080696 33 H 3.231959 2.147873 6.119781 12.210304 3.147006 34 H 3.242663 4.982154 1.940909 8.135374 4.357724 35 H 5.105794 6.107339 3.316841 10.932660 6.143315 36 H 6.933660 8.957946 3.347549 7.717359 8.241234 37 H 6.869455 9.081202 4.065251 5.634876 8.084821 38 H 8.032903 10.272843 5.828204 3.489608 9.083724 39 H 6.611343 8.652739 4.887908 3.492777 7.468490 40 H 5.151028 7.213033 2.524414 5.647038 6.233545 41 H 4.138675 4.396629 4.943609 10.696188 4.476225 42 H 7.045263 6.040563 8.287124 14.896800 6.985138 43 H 6.668084 5.971827 7.441560 14.663980 6.893230 44 H 3.259732 3.972850 4.039767 10.880276 4.124350 45 H 2.514076 4.193960 2.734527 9.117869 3.749503 46 H 5.639351 6.896904 3.003253 9.652875 6.632793 47 H 6.652558 7.873181 3.486018 10.573324 7.727788 48 H 6.077901 6.861368 4.185687 11.333193 6.940868 11 12 13 14 15 11 C 0.000000 12 C 2.523760 0.000000 13 C 3.341508 1.553604 0.000000 14 C 4.761214 2.550050 1.564032 0.000000 15 C 5.836448 3.921450 2.559730 1.535475 0.000000 16 C 5.440403 2.967292 2.521484 1.506367 2.487602 17 C 7.216916 4.772970 4.810972 3.917134 4.685206 18 C 6.660300 4.353784 4.258102 3.669359 4.360613 19 C 10.316575 8.894244 8.894562 8.911549 9.277857 20 C 7.360817 5.317662 5.263883 4.932094 5.495763 21 C 8.329825 6.337200 6.494170 6.138158 6.787857 22 C 9.199230 7.409645 7.556969 7.334812 7.902953 23 C 9.201510 7.604682 7.592221 7.529682 7.943090 24 C 8.332967 6.780647 6.574052 6.590248 6.879140 25 C 7.369727 5.594621 5.325806 5.230622 5.568176 26 C 3.217315 2.512035 1.526231 2.538067 3.004625 27 C 3.593915 3.566100 2.532658 3.629541 3.683667 28 C 4.229108 4.700972 3.806264 4.779706 4.687791 29 C 4.540998 5.062540 4.350444 5.134013 5.129597 30 C 4.243245 4.382491 3.848966 4.427878 4.662665 31 C 3.586774 3.107743 2.563080 3.125021 3.627755 32 H 3.130640 4.458681 5.201514 6.632201 7.611833 33 H 1.080521 2.857248 3.530566 4.814657 5.834263 34 H 4.346301 2.647262 1.924680 2.497874 3.087402 35 H 4.881228 2.752468 2.166788 1.092301 2.155036 36 H 8.141612 5.731083 5.869991 4.953895 5.685219 37 H 8.569015 6.484926 6.782006 6.303499 7.067974 38 H 10.027581 8.262039 8.513426 8.264591 8.883889 39 H 8.585322 7.244658 6.919478 7.065915 7.216305 40 H 6.835724 5.128425 4.622272 4.608461 4.788807 41 H 3.890774 3.804551 2.724050 3.871436 3.834148 42 H 5.364616 6.106984 5.433274 6.185935 6.098001 43 H 4.903615 5.065613 4.698152 5.102176 5.375921 44 H 2.740720 1.090563 2.189757 2.811588 4.229846 45 H 3.310498 1.090417 2.180647 2.759369 4.195905 46 H 6.011874 4.217522 2.779065 2.168620 1.091928 47 H 6.795656 4.716804 3.511153 2.172374 1.092458 48 H 5.799979 4.242941 2.824032 2.173732 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226529 1.365953 0.000000 19 C 7.735701 6.614310 5.703145 0.000000 20 C 3.596418 2.537594 1.474752 4.228481 0.000000 21 C 4.717084 3.035199 2.503622 3.719973 1.399999 22 C 5.972992 4.411902 3.775566 2.453713 2.420791 23 C 6.316832 5.203206 4.267401 1.435754 2.792728 24 C 5.537936 4.938893 3.764594 2.454503 2.420651 25 C 4.155177 3.756293 2.486652 3.721091 1.399563 26 C 3.866650 6.243154 5.750820 10.267260 6.753483 27 C 4.883320 7.243255 6.559736 10.510780 7.371014 28 C 6.139143 8.536801 7.913756 11.847651 8.752730 29 C 6.585676 8.990710 8.553668 12.890546 9.543824 30 C 5.873389 8.211432 7.955685 12.701677 9.082104 31 C 4.526589 6.845375 6.597957 11.457358 7.748644 32 H 6.797209 7.995621 7.092011 8.861900 7.166660 33 H 5.699395 7.612878 7.191210 11.225108 8.043531 34 H 2.465304 4.208041 3.188179 7.078522 3.782412 35 H 2.119886 4.265935 4.328666 9.791827 5.699048 36 H 3.490288 1.079730 2.208218 6.610746 2.939294 37 H 4.822902 2.753929 2.728919 4.585218 2.160670 38 H 6.860210 5.078105 4.649176 2.674231 3.403873 39 H 6.179525 5.875412 4.633385 2.675627 3.403750 40 H 3.776899 4.022117 2.685673 4.594852 2.150322 41 H 4.905804 7.147606 6.289801 9.754587 6.914182 42 H 7.651090 10.058647 9.631692 13.909747 10.615957 43 H 6.516170 8.768603 8.653591 13.591666 9.854998 44 H 3.360000 5.098010 4.953573 9.792590 6.061690 45 H 2.575138 3.925692 3.505340 8.033482 4.421495 46 H 2.772001 4.808942 4.204779 8.592021 5.104808 47 H 2.697987 4.502315 4.416644 9.465941 5.610576 48 H 3.440237 5.717204 5.413438 10.251373 6.539495 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407761 1.399468 0.000000 24 C 2.788221 2.425592 1.398897 0.000000 25 C 2.413707 2.788634 2.408005 1.386174 0.000000 26 C 8.008937 9.046835 9.004995 7.912171 6.708798 27 C 8.684988 9.588910 9.348317 8.143246 7.066467 28 C 10.068215 10.972488 10.709559 9.484590 8.431912 29 C 10.821555 11.825498 11.689684 10.520370 9.386282 30 C 10.294534 11.398769 11.425349 10.350090 9.126746 31 C 8.937439 10.065875 10.152142 9.127174 7.871684 32 H 7.920671 8.352793 8.079765 7.334202 6.847531 33 H 9.042647 9.998886 10.058057 9.170183 8.124059 34 H 5.100073 5.985448 5.825279 4.715965 3.535688 35 H 6.793208 8.061613 8.386832 7.535357 6.162785 36 H 2.942339 4.261389 5.271751 5.279915 4.280047 37 H 1.084505 2.133682 3.385928 3.872474 3.401233 38 H 2.147352 1.083904 2.156648 3.407126 3.872508 39 H 3.872199 3.407258 2.156114 1.083987 2.147858 40 H 3.394853 3.872189 3.391293 2.142968 1.083571 41 H 8.246926 9.035944 8.663364 7.405605 6.430605 42 H 11.899708 12.892588 12.728949 11.540097 10.427807 43 H 11.020178 12.176578 12.286727 11.258002 10.001973 44 H 6.998777 8.151608 8.473111 7.720577 6.495929 45 H 5.339695 6.428790 6.726517 6.025752 4.851550 46 H 6.463704 7.450352 7.320551 6.160076 4.928863 47 H 6.816390 7.973011 8.115188 7.141682 5.825872 48 H 7.845039 8.947073 8.939405 7.825623 6.543496 26 27 28 29 30 26 C 0.000000 27 C 1.393635 0.000000 28 C 2.405891 1.385434 0.000000 29 C 2.824649 2.428648 1.385081 0.000000 30 C 2.442797 2.786064 2.381289 1.390394 0.000000 31 C 1.394798 2.379026 2.720957 2.393796 1.384209 32 H 5.574200 5.510786 6.295987 7.066398 7.117014 33 H 3.036909 3.513287 3.888157 3.882316 3.445765 34 H 3.197262 3.608398 4.992987 5.876688 5.635570 35 H 2.756891 4.038730 4.997395 5.053683 4.097568 36 H 7.296596 8.318293 9.606711 10.030033 9.206143 37 H 8.305472 9.122030 10.490569 11.129282 10.477991 38 H 10.017941 10.604707 11.989043 12.811809 12.339377 39 H 8.140781 8.187769 9.476527 10.605323 10.576459 40 H 5.904479 6.147555 7.491492 8.494987 8.326489 41 H 2.145585 1.081629 2.146360 3.402951 3.867588 42 H 3.907617 3.404267 2.147049 1.083165 2.162614 43 H 3.409819 3.868993 3.377982 2.162613 1.083432 44 H 2.747711 3.986220 4.920822 4.979263 4.051886 45 H 3.461129 4.469631 5.690222 6.120080 5.428709 46 H 3.332376 3.679200 4.773297 5.479389 5.251503 47 H 4.011574 4.744362 5.669614 5.993776 5.429947 48 H 2.669580 3.206265 3.959042 4.274944 3.880747 31 32 33 34 35 31 C 0.000000 32 H 6.419138 0.000000 33 H 2.988071 4.161554 0.000000 34 H 4.435711 4.993288 4.912529 0.000000 35 H 2.821879 7.126015 4.729694 3.499198 0.000000 36 H 7.842597 8.807172 8.543649 5.247692 5.211133 37 H 9.099101 8.377079 9.216879 5.630053 6.805298 38 H 10.992042 9.097474 10.832250 7.005910 8.928783 39 H 9.429572 7.384665 9.447473 5.001420 8.073444 40 H 7.129138 6.498427 7.548524 2.761020 5.623635 41 H 3.366810 5.165222 4.088443 3.167238 4.521493 42 H 3.386807 7.827597 4.644461 6.929854 6.061302 43 H 2.135328 7.910901 3.972233 6.557260 4.570003 44 H 2.816195 5.159398 2.707740 3.629688 2.568382 45 H 4.111765 4.597356 3.801648 2.534797 3.068213 46 H 4.260572 7.379619 6.166046 2.658010 3.061168 47 H 4.435927 8.580562 6.759728 3.902145 2.514624 48 H 3.080572 7.836295 5.636721 3.751652 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336836 0.000000 38 H 4.727220 2.458504 0.000000 39 H 6.290417 4.956413 4.301646 0.000000 40 H 4.745917 4.297054 4.956071 2.473162 0.000000 41 H 8.223328 8.795573 10.074028 7.347590 5.467027 42 H 11.094047 12.212385 13.883336 11.584467 9.516888 43 H 9.714045 11.119726 13.085298 11.536946 9.243447 44 H 5.988349 7.000824 8.948018 8.245622 6.077370 45 H 4.831487 5.443203 7.240937 6.601347 4.560398 46 H 5.820027 6.901552 8.477821 6.381084 4.040587 47 H 5.394485 7.007860 8.907670 7.552368 5.154171 48 H 6.715100 8.126569 9.937983 8.087014 5.700627 41 42 43 44 45 41 H 0.000000 42 H 4.287562 0.000000 43 H 4.950596 2.519689 0.000000 44 H 4.468519 5.976003 4.532032 0.000000 45 H 4.538748 7.175126 6.084311 1.772620 0.000000 46 H 3.518493 6.439887 6.086222 4.761877 4.406966 47 H 4.912872 6.913963 6.010865 4.912631 4.850578 48 H 3.563531 5.176774 4.579604 4.426365 4.754119 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322694 0.0729760 0.0655145 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5517022522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5092482315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000152 0.000057 -0.000095 Rot= 1.000000 -0.000003 0.000003 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3663 3567. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000002325 0.000008938 -0.000005010 2 9 -0.000001452 0.000003035 0.000001215 3 9 -0.000004816 0.000001573 0.000003619 4 8 -0.000004305 0.000002074 -0.000002506 5 7 0.000007057 0.000002733 0.000008365 6 7 0.000001533 -0.000005195 -0.000002892 7 7 0.000002618 -0.000001478 0.000002312 8 7 -0.000005770 0.000004247 0.000003092 9 7 -0.000003585 0.000002273 -0.000000203 10 6 -0.000007192 0.000000999 -0.000001766 11 6 0.000013539 0.000005860 -0.000002854 12 6 -0.000005509 -0.000004161 0.000005140 13 6 0.000002928 0.000000508 0.000002569 14 6 -0.000005291 -0.000006146 0.000000965 15 6 0.000004761 0.000003150 -0.000002511 16 6 0.000000491 0.000008939 -0.000005568 17 6 -0.000003666 -0.000004934 0.000001294 18 6 0.000005827 0.000000010 -0.000000538 19 6 0.000005273 -0.000011215 -0.000006385 20 6 0.000001083 -0.000005207 0.000004011 21 6 0.000000791 0.000002106 0.000002260 22 6 0.000008244 -0.000004613 -0.000004122 23 6 -0.000005799 0.000004231 0.000000643 24 6 -0.000000986 -0.000001356 0.000005018 25 6 -0.000001009 -0.000005842 0.000000151 26 6 -0.000005617 -0.000004586 0.000002374 27 6 0.000000179 0.000000369 -0.000001188 28 6 0.000004063 -0.000003116 -0.000004488 29 6 -0.000003258 0.000000434 0.000002696 30 6 0.000000771 0.000000795 0.000000977 31 6 0.000000944 0.000000751 -0.000000304 32 1 -0.000001127 -0.000001681 -0.000001817 33 1 -0.000000943 0.000001385 -0.000001030 34 1 0.000000568 -0.000000093 -0.000002992 35 1 -0.000001155 0.000002399 0.000000086 36 1 0.000002803 -0.000000917 0.000000153 37 1 -0.000001798 0.000000984 -0.000001464 38 1 0.000000495 -0.000002294 0.000000136 39 1 -0.000000327 -0.000001144 -0.000001023 40 1 -0.000000336 0.000002229 -0.000001516 41 1 0.000001309 -0.000000529 0.000000261 42 1 -0.000000491 0.000001498 0.000001430 43 1 0.000001400 0.000002507 0.000000908 44 1 0.000001172 0.000003870 -0.000000138 45 1 0.000000801 -0.000003776 0.000001297 46 1 -0.000001931 0.000000105 -0.000000961 47 1 -0.000002970 0.000000055 0.000000690 48 1 -0.000001640 0.000000224 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013539 RMS 0.000003567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010242 RMS 0.000002726 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 6.46D-09 DEPred=-1.25D-10 R=-5.17D+01 Trust test=-5.17D+01 RLast= 8.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00084 0.00224 0.00411 Eigenvalues --- 0.00540 0.00698 0.00762 0.01126 0.01334 Eigenvalues --- 0.01474 0.01540 0.01601 0.01840 0.01881 Eigenvalues --- 0.01911 0.01971 0.02010 0.02091 0.02147 Eigenvalues --- 0.02154 0.02184 0.02197 0.02217 0.02233 Eigenvalues --- 0.02259 0.02284 0.02297 0.02319 0.02519 Eigenvalues --- 0.02635 0.02803 0.03287 0.03574 0.03817 Eigenvalues --- 0.04642 0.04885 0.04912 0.05285 0.05526 Eigenvalues --- 0.05613 0.05789 0.05858 0.06196 0.06483 Eigenvalues --- 0.06789 0.07314 0.08146 0.08921 0.10860 Eigenvalues --- 0.12849 0.13892 0.14155 0.14535 0.14775 Eigenvalues --- 0.15384 0.15718 0.15776 0.15915 0.15937 Eigenvalues --- 0.15968 0.16044 0.16064 0.16181 0.16459 Eigenvalues --- 0.17482 0.18297 0.18893 0.19815 0.20730 Eigenvalues --- 0.21474 0.21900 0.22365 0.22677 0.23069 Eigenvalues --- 0.23254 0.23578 0.24242 0.24288 0.24664 Eigenvalues --- 0.24988 0.25161 0.25577 0.26079 0.26797 Eigenvalues --- 0.28111 0.29555 0.29671 0.30053 0.30062 Eigenvalues --- 0.31848 0.32361 0.33419 0.33814 0.34404 Eigenvalues --- 0.34534 0.34660 0.34827 0.35238 0.35336 Eigenvalues --- 0.35423 0.35499 0.35516 0.35564 0.35630 Eigenvalues --- 0.35739 0.35982 0.36338 0.36537 0.36918 Eigenvalues --- 0.37179 0.38185 0.39704 0.40434 0.41629 Eigenvalues --- 0.42242 0.43027 0.43701 0.44547 0.45492 Eigenvalues --- 0.46133 0.46300 0.46745 0.47402 0.47755 Eigenvalues --- 0.48094 0.48243 0.49230 0.49573 0.51803 Eigenvalues --- 0.52317 0.53493 0.54111 0.55507 0.58816 Eigenvalues --- 0.62416 0.64653 1.27009 Eigenvalue 1 is 4.61D-09 Eigenvector: D66 D64 D68 D65 D63 1 -0.37218 -0.33689 -0.33357 -0.29887 -0.26357 D67 D74 D73 D76 D75 1 -0.26026 0.18973 0.18727 0.17073 0.16827 Eigenvalue 2 is 3.15D-05 Eigenvector: D76 D107 D75 D121 D6 1 0.29470 -0.24891 0.21686 0.21515 -0.20948 D7 D52 D29 D48 D123 1 -0.18342 0.18000 0.17165 0.16886 0.16660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-3.83233286D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01127 0.52192 0.10787 0.10006 0.25889 Iteration 1 RMS(Cart)= 0.00021996 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 3.27710 0.00000 -0.00001 0.00000 -0.00002 3.27708 R2 3.24741 0.00001 0.00002 0.00000 0.00002 3.24743 R3 2.56125 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53912 -0.00001 -0.00001 0.00000 -0.00002 2.53910 R5 2.65190 0.00000 -0.00001 0.00000 -0.00002 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55520 -0.00001 -0.00001 0.00000 -0.00001 2.55519 R8 2.54156 0.00001 0.00002 0.00001 0.00003 2.54158 R9 2.73366 0.00001 0.00002 0.00001 0.00003 2.73369 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49543 0.00000 0.00000 0.00000 -0.00001 2.49542 R13 2.46132 0.00000 0.00001 0.00000 0.00001 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93589 0.00000 0.00001 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00000 2.95559 R22 2.88416 -0.00001 -0.00002 0.00000 -0.00001 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00001 2.90163 R24 2.84662 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00001 0.00000 0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00001 0.00000 0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78688 0.00001 0.00002 0.00000 0.00002 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00000 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61838 0.00000 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64461 -0.00001 -0.00001 0.00000 -0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 -0.00001 -0.00001 0.00000 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00001 0.00000 0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11055 -0.00001 -0.00003 0.00000 -0.00003 2.11052 A5 2.25781 0.00001 0.00003 0.00000 0.00003 2.25784 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95824 0.00001 0.00002 0.00000 0.00002 1.95825 A9 2.00980 0.00001 0.00001 0.00000 0.00001 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15089 0.00000 -0.00001 0.00000 -0.00001 2.15088 A12 1.92906 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 -0.00001 -0.00001 -0.00001 2.14425 A14 2.20985 0.00000 0.00001 0.00000 0.00002 2.20987 A15 1.95466 0.00001 0.00000 0.00000 0.00000 1.95466 A16 1.90277 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85840 0.00000 -0.00001 0.00001 0.00000 1.85840 A18 1.93026 0.00000 0.00003 0.00000 0.00003 1.93029 A19 1.91789 -0.00001 -0.00003 -0.00001 -0.00004 1.91785 A20 1.89776 0.00000 0.00002 0.00001 0.00003 1.89779 A21 1.91469 0.00000 0.00000 0.00000 -0.00001 1.91468 A22 1.92935 0.00000 -0.00001 -0.00001 -0.00001 1.92934 A23 1.86863 0.00000 -0.00002 0.00001 -0.00001 1.86862 A24 1.91565 0.00000 0.00000 -0.00001 0.00000 1.91564 A25 1.90761 0.00001 0.00006 0.00000 0.00006 1.90767 A26 1.92731 0.00000 -0.00003 0.00000 -0.00003 1.92727 A27 1.94336 0.00000 -0.00001 -0.00001 -0.00002 1.94334 A28 1.92686 -0.00001 -0.00003 -0.00001 -0.00004 1.92682 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91507 0.00001 0.00002 0.00000 0.00002 1.91510 A31 1.90281 0.00000 0.00001 0.00000 0.00001 1.90283 A32 1.88967 0.00000 0.00001 0.00000 0.00002 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 -0.00001 1.92640 A35 1.92847 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89131 0.00000 -0.00001 0.00000 -0.00001 1.89130 A39 1.98456 0.00000 -0.00001 0.00000 -0.00001 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00001 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11057 0.00000 0.00002 0.00000 0.00002 2.11059 A44 2.24637 0.00000 -0.00002 0.00000 -0.00002 2.24635 A45 1.99295 -0.00001 -0.00002 0.00000 -0.00001 1.99294 A46 2.08166 0.00001 0.00003 0.00000 0.00003 2.08169 A47 2.20852 0.00000 -0.00001 0.00000 -0.00001 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10651 0.00000 -0.00001 0.00000 -0.00001 2.10650 A52 2.09974 0.00000 -0.00002 0.00000 -0.00002 2.09973 A53 2.07678 0.00000 0.00002 0.00000 0.00003 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 -0.00001 2.09472 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08470 0.00000 -0.00001 0.00000 -0.00001 2.08469 A65 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 A66 2.09867 -0.00001 -0.00001 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00001 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00001 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13752 0.00000 -0.00001 0.00000 -0.00001 2.13751 A75 2.06263 0.00000 0.00001 0.00000 0.00001 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 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0.00014 -0.00001 0.00013 -0.03123 D49 -3.13951 0.00000 0.00009 0.00000 0.00009 -3.13942 D50 2.04141 0.00000 0.00015 0.00000 0.00015 2.04157 D51 -1.06674 0.00000 0.00011 0.00000 0.00011 -1.06663 D52 -2.13274 0.00000 0.00017 -0.00001 0.00017 -2.13257 D53 1.04229 0.00000 0.00013 0.00000 0.00013 1.04242 D54 1.00491 0.00000 -0.00006 0.00001 -0.00005 1.00486 D55 3.10204 0.00000 -0.00006 0.00001 -0.00006 3.10198 D56 -1.08953 0.00000 -0.00007 0.00000 -0.00007 -1.08959 D57 -1.13362 0.00000 -0.00003 0.00002 -0.00001 -1.13363 D58 0.96351 0.00000 -0.00003 0.00001 -0.00002 0.96349 D59 3.05513 0.00000 -0.00004 0.00001 -0.00003 3.05511 D60 3.08279 0.00000 -0.00006 0.00001 -0.00005 3.08273 D61 -1.10327 0.00000 -0.00007 0.00000 -0.00006 -1.10333 D62 0.98835 0.00000 -0.00007 0.00000 -0.00007 0.98828 D63 2.36773 0.00000 0.00008 -0.00008 0.00000 2.36773 D64 -0.78837 0.00000 0.00001 -0.00010 -0.00009 -0.78846 D65 -1.76717 0.00000 0.00006 -0.00009 -0.00003 -1.76720 D66 1.35992 0.00000 -0.00001 -0.00010 -0.00011 1.35980 D67 0.30774 0.00000 0.00009 -0.00008 0.00001 0.30775 D68 -2.84837 0.00000 0.00002 -0.00009 -0.00007 -2.84844 D69 -0.01454 0.00000 -0.00006 0.00001 -0.00004 -0.01458 D70 3.13835 0.00000 -0.00006 0.00002 -0.00004 3.13830 D71 3.10361 0.00000 -0.00001 0.00000 0.00000 3.10361 D72 -0.02669 0.00000 -0.00001 0.00001 0.00000 -0.02669 D73 2.83217 0.00000 -0.00006 0.00003 -0.00003 2.83214 D74 -0.30779 0.00000 -0.00002 0.00003 0.00002 -0.30777 D75 -0.32123 0.00000 -0.00006 0.00003 -0.00003 -0.32126 D76 2.82199 0.00000 -0.00001 0.00003 0.00001 2.82201 D77 3.13135 0.00000 0.00001 -0.00001 0.00000 3.13135 D78 -0.02956 0.00000 0.00002 0.00000 0.00002 -0.02954 D79 -0.01186 0.00000 -0.00004 -0.00001 -0.00005 -0.01191 D80 3.11041 0.00000 -0.00002 0.00000 -0.00002 3.11039 D81 -3.13495 0.00000 -0.00003 0.00001 -0.00003 -3.13498 D82 0.00071 0.00000 0.00004 0.00001 0.00005 0.00076 D83 0.00824 0.00000 0.00001 0.00001 0.00001 0.00826 D84 -3.13929 0.00000 0.00008 0.00001 0.00009 -3.13919 D85 0.00724 0.00000 0.00003 0.00001 0.00004 0.00728 D86 3.13898 0.00000 0.00003 0.00001 0.00004 3.13902 D87 -3.11528 0.00000 0.00002 0.00000 0.00002 -3.11526 D88 0.01646 0.00000 0.00002 0.00000 0.00002 0.01648 D89 3.13892 0.00000 -0.00001 0.00001 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 -0.00001 0.00001 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14071 0.00000 -0.00001 -0.00001 -0.00003 3.14068 D94 0.00187 0.00000 -0.00003 -0.00001 -0.00004 0.00183 D95 -0.00466 0.00000 -0.00002 -0.00001 -0.00003 -0.00469 D96 3.13969 0.00000 -0.00004 -0.00001 -0.00004 3.13965 D97 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00005 D98 -3.13571 0.00000 -0.00005 0.00000 -0.00006 -3.13576 D99 3.13875 0.00000 0.00003 0.00000 0.00004 3.13879 D100 0.00312 0.00000 -0.00004 -0.00001 -0.00005 0.00308 D101 -3.10858 0.00000 -0.00007 0.00001 -0.00006 -3.10864 D102 0.02614 0.00000 -0.00006 0.00001 -0.00006 0.02608 D103 0.00136 0.00000 -0.00002 0.00000 -0.00002 0.00134 D104 3.13608 0.00000 -0.00002 0.00000 -0.00002 3.13606 D105 -0.02362 0.00000 0.00003 0.00000 0.00003 -0.02359 D106 3.10725 0.00000 0.00004 -0.00001 0.00003 3.10728 D107 -3.13276 0.00000 -0.00002 0.00001 -0.00001 -3.13276 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 -0.00001 3.13980 D110 0.00006 0.00000 0.00003 0.00000 0.00003 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00513 D112 -3.13460 0.00000 0.00003 0.00000 0.00003 -3.13458 D113 -3.14078 0.00000 0.00002 0.00000 0.00002 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13962 0.00000 -0.00003 0.00000 -0.00004 3.13958 D117 0.00055 0.00000 -0.00002 0.00000 -0.00002 0.00054 D118 3.14125 0.00000 -0.00003 0.00000 -0.00003 3.14122 D119 -3.14010 0.00000 0.00001 0.00000 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 -0.00001 0.00059 D121 3.13199 0.00000 0.00003 -0.00001 0.00003 3.13202 D122 0.00093 0.00000 0.00002 0.00000 0.00003 0.00096 D123 -0.00872 0.00000 0.00005 0.00000 0.00004 -0.00868 D124 -3.13978 0.00000 0.00003 0.00001 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001224 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-6.542691D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991711 7.926070 6.672923 2 9 0 -2.016751 10.808338 2.836382 3 9 0 2.401870 9.484297 -0.008814 4 8 0 1.073566 8.395229 4.460009 5 7 0 1.118751 11.162793 5.088430 6 7 0 2.141105 10.899772 5.933364 7 7 0 2.716561 12.529701 4.474651 8 7 0 -0.509342 7.358206 6.484871 9 7 0 3.786609 4.284625 11.984519 10 6 0 3.070426 11.743961 5.526087 11 6 0 1.482646 12.129671 4.227260 12 6 0 -0.105904 10.394629 5.141441 13 6 0 -0.065413 9.168583 4.188089 14 6 0 -1.363877 8.315535 4.368364 15 6 0 -1.368233 7.099361 3.431029 16 6 0 -1.496611 7.856844 5.797037 17 6 0 -2.208007 7.237054 8.038276 18 6 0 -0.889366 7.009109 7.764294 19 6 0 2.996865 4.747894 11.272873 20 6 0 0.111153 6.432785 8.681761 21 6 0 -0.107137 6.404049 10.064342 22 6 0 0.833373 5.849575 10.917494 23 6 0 2.017849 5.320512 10.392515 24 6 0 2.251766 5.352438 9.013690 25 6 0 1.302011 5.905710 8.169096 26 6 0 0.056825 9.654380 2.746415 27 6 0 1.182335 9.332455 1.990225 28 6 0 1.304668 9.809499 0.695277 29 6 0 0.340830 10.608744 0.103097 30 6 0 -0.787664 10.936403 0.846285 31 6 0 -0.908137 10.458235 2.139680 32 1 0 4.035950 11.799334 6.008362 33 1 0 0.825640 12.505627 3.456198 34 1 0 0.919327 7.960321 5.317142 35 1 0 -2.220472 8.950611 4.131608 36 1 0 -2.756197 7.023591 8.943667 37 1 0 -1.010017 6.833154 10.484857 38 1 0 0.659238 5.832660 11.987187 39 1 0 3.170961 4.943504 8.610102 40 1 0 1.477328 5.927297 7.100019 41 1 0 1.958742 8.715647 2.422274 42 1 0 0.471852 10.964756 -0.911463 43 1 0 -1.573612 11.558334 0.434813 44 1 0 -0.944894 11.045788 4.893618 45 1 0 -0.215976 10.058833 6.173012 46 1 0 -0.485623 6.482536 3.612231 47 1 0 -2.261825 6.493532 3.598168 48 1 0 -1.360844 7.421025 2.387205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896638 0.000000 3 F 8.727221 5.419635 0.000000 4 O 4.652266 4.243739 4.787571 0.000000 5 N 5.466525 3.876691 5.517757 2.838374 0.000000 6 N 5.977930 5.185309 6.114004 3.095667 1.352147 7 N 7.655728 5.296343 5.429086 4.448989 2.190469 8 N 2.553427 5.242820 7.427204 2.771476 4.367564 9 N 9.349801 12.646194 13.145117 8.993103 10.098648 10 C 7.255413 5.830032 6.015661 4.042026 2.082867 11 C 6.608434 3.990769 5.078119 3.763984 1.344948 12 C 4.094765 3.022547 5.800238 2.419318 1.446605 13 C 4.035029 2.885070 4.878642 1.403315 2.487917 14 C 2.848249 2.997879 5.891226 2.440467 3.845623 15 C 3.718737 3.811914 5.633304 2.949653 5.044159 16 C 1.734155 4.212759 7.180157 2.946746 4.274522 17 C 1.718466 6.312713 9.542364 4.991401 5.931302 18 C 2.540032 6.323721 8.796590 4.085673 5.333468 19 C 8.192887 11.534284 12.250061 7.963494 9.106349 20 C 3.986614 7.605386 9.491322 4.754010 6.024970 21 C 4.705214 8.676854 10.828274 6.063613 6.993436 22 C 6.079431 9.900349 11.621342 6.945297 7.892383 23 C 6.761656 10.172973 11.210362 6.748346 7.941911 24 C 6.292601 9.281499 9.924735 5.602030 7.102931 25 C 4.975584 7.967922 8.994119 4.472943 6.095983 26 C 5.262897 2.374748 3.622079 2.357038 2.981280 27 C 6.428704 3.623309 2.346589 2.643872 3.599035 28 C 7.598580 4.076007 1.343635 4.028247 4.600626 29 C 7.839973 3.615090 2.350487 4.941582 5.075990 30 C 6.918789 2.342550 3.607345 4.793824 4.656336 31 C 5.594947 1.355356 4.064570 3.683351 3.646890 32 H 8.051822 6.904978 6.651016 4.770854 3.124341 33 H 6.774351 3.368108 4.859963 4.238453 2.133846 34 H 4.139509 4.783924 5.734653 0.973453 3.216817 35 H 2.846538 2.273821 6.228480 3.356633 4.118212 36 H 2.454835 7.222881 10.621094 6.054062 6.856462 37 H 4.433105 8.678408 11.348421 6.563550 7.238705 38 H 6.778879 10.754325 12.659986 7.962212 8.730081 39 H 7.115257 9.728539 9.772206 5.791091 7.435947 40 H 4.914246 7.362863 8.002657 3.636394 5.620097 41 H 6.572551 4.511694 2.587928 2.244675 3.715171 42 H 8.874277 4.501551 2.594515 5.984751 6.037915 43 H 7.356518 2.554682 4.505874 5.763245 5.390865 44 H 4.133766 2.331840 6.137827 3.359711 2.076119 45 H 3.535999 3.864925 6.737817 2.713830 2.043659 46 H 4.210951 4.653908 5.519071 2.609251 5.163137 47 H 3.469729 4.388386 6.610979 3.934979 5.954089 48 H 4.613261 3.479348 4.914877 3.342446 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457770 6.418082 0.000000 9 N 9.115060 11.203766 7.625497 0.000000 10 C 1.319911 1.359457 5.741850 9.892722 0.000000 11 C 2.203863 1.320520 5.641959 11.270672 2.087288 12 C 2.435439 3.601311 3.344761 9.965516 3.472422 13 C 3.303290 4.372482 2.957997 9.973737 4.272738 14 C 4.627355 5.866895 2.475139 10.039002 5.723414 15 C 5.746325 6.874828 3.182867 10.375804 6.757460 16 C 4.744573 6.429238 1.302481 8.885836 6.003408 17 C 6.063080 8.059956 2.305040 7.760482 7.381406 18 C 5.260544 7.368948 1.379569 6.862787 6.565695 19 C 8.190744 10.336871 6.483223 1.159634 9.054055 20 C 5.623910 7.852408 2.463279 5.388114 6.850122 21 C 6.506236 8.760224 3.726231 4.831179 7.694630 22 C 7.214998 9.469989 4.871037 3.508448 8.295508 23 C 7.143344 9.353166 5.080214 2.595390 8.127160 24 C 6.346146 8.504823 4.247558 3.510240 7.327015 25 C 5.535633 7.715382 2.868337 4.833072 6.648155 26 C 4.006479 4.281175 4.423688 11.317602 4.601599 27 C 4.350180 4.329965 5.192424 11.495596 4.677880 28 C 5.415337 4.865861 6.543612 12.811371 5.495159 29 C 6.108822 5.333353 7.212200 13.893741 6.176425 30 C 5.870043 5.289917 6.683906 13.756102 6.118623 31 C 4.887216 4.783460 5.352561 12.532955 5.380502 32 H 2.098874 2.150928 6.372625 9.604555 1.080691 33 H 3.231961 2.147884 6.119721 12.210015 3.147005 34 H 3.242352 4.981874 1.940934 8.135475 4.357387 35 H 5.105773 6.107524 3.316861 10.932733 6.143369 36 H 6.933273 8.957702 3.347537 7.717320 8.240830 37 H 6.868991 9.080782 4.065248 5.634856 8.084271 38 H 8.032454 10.272347 5.828237 3.489536 9.083122 39 H 6.610799 8.652099 4.887946 3.492825 7.467762 40 H 5.150456 7.212488 2.524434 5.647078 6.232881 41 H 4.139011 4.396993 4.943559 10.696334 4.476626 42 H 7.045729 6.041357 8.287080 14.896916 6.985828 43 H 6.668350 5.972389 7.441569 14.664055 6.893665 44 H 3.259721 3.972880 4.039808 10.880317 4.124349 45 H 2.514049 4.193971 2.734356 9.117882 3.749481 46 H 5.639090 6.896807 3.003236 9.652874 6.632565 47 H 6.652360 7.873238 3.485960 10.573254 7.727663 48 H 6.077876 6.861576 4.185675 11.333213 6.940930 11 12 13 14 15 11 C 0.000000 12 C 2.523804 0.000000 13 C 3.341565 1.553612 0.000000 14 C 4.761327 2.550055 1.564033 0.000000 15 C 5.836566 3.921450 2.559718 1.535478 0.000000 16 C 5.440332 2.967191 2.521448 1.506361 2.487620 17 C 7.216818 4.772920 4.810973 3.917133 4.685179 18 C 6.660121 4.353724 4.258107 3.669367 4.360578 19 C 10.316209 8.894226 8.894617 8.911587 9.277823 20 C 7.360577 5.317630 5.263921 4.932125 5.495734 21 C 8.329567 6.337167 6.494209 6.138187 6.787832 22 C 9.198934 7.409625 7.557019 7.334847 7.902923 23 C 9.201166 7.604654 7.592269 7.529717 7.943056 24 C 8.332608 6.780606 6.574095 6.590287 6.879116 25 C 7.369423 5.594579 5.325844 5.230658 5.568149 26 C 3.217597 2.512091 1.526225 2.538034 3.004597 27 C 3.594291 3.566222 2.532653 3.629444 3.683479 28 C 4.229630 4.701113 3.806261 4.779605 4.687598 29 C 4.541550 5.062640 4.350431 5.133939 5.129502 30 C 4.243722 4.382543 3.848959 4.427867 4.662708 31 C 3.587134 3.107764 2.563077 3.125043 3.627851 32 H 3.130625 4.458666 5.201483 6.632087 7.611674 33 H 1.080525 2.857295 3.530652 4.814863 5.834503 34 H 4.346108 2.647230 1.924675 2.497875 3.087329 35 H 4.881460 2.752517 2.166791 1.092305 2.155052 36 H 8.141519 5.731044 5.869995 4.953895 5.685188 37 H 8.568780 6.484876 6.782020 6.303504 7.067933 38 H 10.027303 8.262035 8.513485 8.264631 8.883862 39 H 8.584912 7.244599 6.919510 7.065953 7.216287 40 H 6.835365 5.128324 4.622264 4.608478 4.788782 41 H 3.891041 3.804683 2.724051 3.871324 3.833891 42 H 5.365184 6.107086 5.433260 6.185858 6.097903 43 H 4.904058 5.065642 4.698154 5.102210 5.376051 44 H 2.740763 1.090563 2.189784 2.811711 4.229972 45 H 3.310535 1.090419 2.180627 2.759260 4.195787 46 H 6.011861 4.217481 2.779036 2.168629 1.091928 47 H 6.795799 4.716805 3.511144 2.172374 1.092462 48 H 5.800222 4.242996 2.824055 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226545 1.365957 0.000000 19 C 7.735740 6.614320 5.703158 0.000000 20 C 3.596454 2.537601 1.474765 4.228482 0.000000 21 C 4.717112 3.035209 2.503638 3.719977 1.400002 22 C 5.973026 4.411914 3.775582 2.453710 2.420793 23 C 6.316869 5.203213 4.267412 1.435756 2.792727 24 C 5.537982 4.938905 3.764607 2.454496 2.420652 25 C 4.155223 3.756304 2.486662 3.721088 1.399563 26 C 3.866599 6.243134 5.750812 10.267323 6.753514 27 C 4.883236 7.243207 6.559707 10.510865 7.371036 28 C 6.139053 8.536743 7.913720 11.847739 8.752748 29 C 6.585597 8.990658 8.553636 12.890616 9.543838 30 C 5.873349 8.211412 7.955679 12.701734 9.082132 31 C 4.526566 6.845371 6.597962 11.457411 7.748679 32 H 6.796846 7.995120 7.091424 8.861015 7.165958 33 H 5.699435 7.612905 7.191151 11.224841 8.043408 34 H 2.465311 4.208076 3.188216 7.078600 3.782482 35 H 2.119895 4.265969 4.328704 9.791890 5.699107 36 H 3.490294 1.079728 2.208210 6.610728 2.939276 37 H 4.822901 2.753919 2.728916 4.585236 2.160665 38 H 6.860245 5.078121 4.649197 2.674222 3.403878 39 H 6.179572 5.875427 4.633397 2.675616 3.403751 40 H 3.776934 4.022124 2.685669 4.594856 2.150317 41 H 4.905714 7.147553 6.289766 9.754684 6.914204 42 H 7.651009 10.058590 9.631657 13.909821 10.615970 43 H 6.516164 8.768612 8.653608 13.591722 9.855041 44 H 3.360047 5.098116 4.953649 9.792642 6.061770 45 H 2.574905 3.925536 3.505203 8.033493 4.421432 46 H 2.772038 4.808927 4.204749 8.591982 5.104777 47 H 2.697999 4.502253 4.416567 9.465842 5.610493 48 H 3.440251 5.717179 5.413414 10.251359 6.539482 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788222 2.425583 1.398891 0.000000 25 C 2.413710 2.788631 2.408002 1.386176 0.000000 26 C 8.008969 9.046883 9.005047 7.912219 6.708836 27 C 8.685025 9.588971 9.348382 8.143297 7.066495 28 C 10.068250 10.972549 10.709624 9.484640 8.431936 29 C 10.821577 11.825543 11.689735 10.520413 9.386306 30 C 10.294558 11.398808 11.425395 10.350136 9.126783 31 C 8.937466 10.065914 10.152186 9.127222 7.871728 32 H 7.919928 8.351988 8.078902 7.333334 6.846751 33 H 9.042506 9.998701 10.057820 9.169934 8.123869 34 H 5.100149 5.985531 5.825354 4.716028 3.535748 35 H 6.793269 8.061678 8.386891 7.535416 6.162842 36 H 2.942323 4.261376 5.271732 5.279901 4.280032 37 H 1.084507 2.133704 3.385939 3.872478 3.401232 38 H 2.147358 1.083906 2.156640 3.407116 3.872507 39 H 3.872200 3.407248 2.156107 1.083987 2.147859 40 H 3.394855 3.872188 3.391296 2.142978 1.083572 41 H 8.246972 9.036016 8.663439 7.405661 6.430630 42 H 11.899730 12.892634 12.729003 11.540142 10.427831 43 H 11.020210 12.176621 12.286775 11.258055 10.002025 44 H 6.998855 8.151683 8.473163 7.720613 6.495979 45 H 5.339639 6.428771 6.726505 6.025725 4.851501 46 H 6.463679 7.450320 7.320514 6.160048 4.928832 47 H 6.816311 7.972921 8.115093 7.141602 5.825792 48 H 7.845028 8.947060 8.939392 7.825620 6.543489 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405897 1.385434 0.000000 29 C 2.824641 2.428640 1.385082 0.000000 30 C 2.442793 2.786062 2.381295 1.390391 0.000000 31 C 1.394798 2.379032 2.720967 2.393792 1.384207 32 H 5.574456 5.511264 6.296683 7.067076 7.117509 33 H 3.037183 3.513592 3.888606 3.882846 3.446282 34 H 3.197246 3.608366 4.992953 5.876654 5.635552 35 H 2.756834 4.038616 4.997266 5.053570 4.097518 36 H 7.296579 8.318247 9.606656 10.029983 9.206129 37 H 8.305477 9.122044 10.490580 11.129277 10.477985 38 H 10.017999 10.604784 11.989122 12.811867 12.339425 39 H 8.140825 8.187814 9.476572 10.605362 10.576502 40 H 5.904477 6.147529 7.491463 8.494968 8.326495 41 H 2.145594 1.081631 2.146356 3.402945 3.867589 42 H 3.907609 3.404260 2.147048 1.083164 2.162606 43 H 3.409819 3.868991 3.377982 2.162602 1.083431 44 H 2.747714 3.986264 4.920874 4.979275 4.051862 45 H 3.461151 4.469743 5.690352 6.120155 5.428717 46 H 3.332339 3.678997 4.773095 5.479291 5.251534 47 H 4.011556 4.744176 5.669417 5.993689 5.430020 48 H 2.669586 3.206075 3.958835 4.274856 3.880831 31 32 33 34 35 31 C 0.000000 32 H 6.419443 0.000000 33 H 2.988481 4.161548 0.000000 34 H 4.435704 4.992910 4.912403 0.000000 35 H 2.821867 7.126026 4.730023 3.499215 0.000000 36 H 7.842598 8.806645 8.543688 5.247725 5.211173 37 H 9.099098 8.376380 9.216759 5.630111 6.805336 38 H 10.992088 9.096688 10.832080 7.006003 8.928856 39 H 9.429617 7.383743 9.447167 5.001462 8.073498 40 H 7.129152 6.497621 7.548282 2.761014 5.623666 41 H 3.366819 5.165650 4.088627 3.167201 4.521378 42 H 3.386799 7.828365 4.644988 6.929819 6.061184 43 H 2.135332 7.911366 3.972725 6.557254 4.570004 44 H 2.816157 5.159389 2.707785 3.629710 2.568565 45 H 4.111736 4.597318 3.801690 2.534794 3.068141 46 H 4.260647 7.379323 6.166148 2.657904 3.061184 47 H 4.436050 8.580358 6.760022 3.902059 2.514659 48 H 3.080723 7.836310 5.637077 3.751606 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336809 0.000000 38 H 4.727212 2.458535 0.000000 39 H 6.290408 4.956416 4.301633 0.000000 40 H 4.745907 4.297045 4.956071 2.473174 0.000000 41 H 8.223276 8.795599 10.074119 7.347636 5.466987 42 H 11.093993 12.212378 13.883396 11.584510 9.516870 43 H 9.714061 11.119728 13.085346 11.536997 9.243472 44 H 5.988471 7.000891 8.948109 8.245628 6.077361 45 H 4.831350 5.443116 7.240937 6.601313 4.560286 46 H 5.820005 6.901515 8.477791 6.381061 4.040561 47 H 5.394416 7.007771 8.907581 7.552300 5.154110 48 H 6.715069 8.126539 9.937972 8.087016 5.700620 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519667 0.000000 44 H 4.468579 5.976011 4.531990 0.000000 45 H 4.538896 7.175207 6.084291 1.772639 0.000000 46 H 3.518195 6.439787 6.086331 4.761948 4.406836 47 H 4.912607 6.913871 6.011046 4.912793 4.850432 48 H 3.563275 5.176680 4.579784 4.426514 4.754060 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322673 0.0729764 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5487484832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5062953047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000258 -0.000021 0.000059 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2263 857. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000515 0.000002681 0.000001591 2 9 0.000000173 0.000001202 0.000000711 3 9 0.000000153 -0.000000284 -0.000001358 4 8 0.000001112 0.000000894 -0.000002495 5 7 0.000002011 0.000000173 -0.000001073 6 7 0.000001571 -0.000000765 0.000000336 7 7 0.000001452 -0.000000200 -0.000001048 8 7 -0.000001631 0.000001969 0.000000237 9 7 -0.000000590 -0.000002229 -0.000001427 10 6 0.000000183 -0.000002018 0.000001636 11 6 -0.000001475 -0.000002253 0.000001769 12 6 0.000003113 -0.000000325 -0.000001535 13 6 -0.000001005 0.000002673 0.000001131 14 6 0.000000123 0.000000650 0.000000063 15 6 -0.000001406 0.000000520 0.000001048 16 6 -0.000000098 -0.000002856 0.000000392 17 6 0.000000163 -0.000000071 -0.000001277 18 6 0.000000934 0.000000413 -0.000000062 19 6 0.000000620 -0.000003140 -0.000001955 20 6 -0.000000315 0.000000110 0.000000399 21 6 0.000000768 -0.000001560 -0.000001880 22 6 -0.000000391 -0.000000765 -0.000000962 23 6 -0.000000567 -0.000001419 0.000000038 24 6 -0.000001260 -0.000001270 -0.000002602 25 6 0.000000301 -0.000000702 -0.000000086 26 6 0.000000558 0.000000626 0.000000987 27 6 -0.000001234 0.000000382 0.000000785 28 6 -0.000002459 0.000001255 0.000002015 29 6 0.000000051 0.000001010 -0.000000273 30 6 0.000000381 0.000001266 0.000000021 31 6 0.000000973 0.000001166 0.000002648 32 1 0.000002167 -0.000001724 -0.000000146 33 1 0.000001621 0.000000355 0.000000509 34 1 0.000000148 -0.000001228 0.000000395 35 1 -0.000000604 0.000001155 0.000000887 36 1 0.000000160 0.000000410 0.000000575 37 1 0.000000541 -0.000000455 0.000000392 38 1 0.000000434 -0.000001341 -0.000000727 39 1 -0.000000780 -0.000001982 -0.000001330 40 1 -0.000000855 -0.000001230 -0.000000593 41 1 -0.000000719 -0.000000138 0.000000002 42 1 -0.000000486 0.000001203 0.000000446 43 1 -0.000000362 0.000001840 0.000001095 44 1 0.000000470 0.000000907 0.000000865 45 1 0.000001169 0.000001097 0.000000209 46 1 -0.000002022 0.000001355 -0.000000426 47 1 -0.000001426 0.000001197 0.000000084 48 1 -0.000001150 0.000001445 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002966 RMS 0.000000606 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -5.94D-09 DEPred=-6.54D-09 R= 9.07D-01 Trust test= 9.07D-01 RLast= 8.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00014 0.00140 0.00232 0.00487 Eigenvalues --- 0.00680 0.00712 0.00818 0.01128 0.01325 Eigenvalues --- 0.01513 0.01636 0.01708 0.01757 0.01881 Eigenvalues --- 0.01966 0.02028 0.02080 0.02136 0.02156 Eigenvalues --- 0.02176 0.02180 0.02205 0.02221 0.02224 Eigenvalues --- 0.02246 0.02292 0.02339 0.02364 0.02502 Eigenvalues --- 0.02571 0.03190 0.03271 0.03544 0.04273 Eigenvalues --- 0.04436 0.04781 0.05133 0.05154 0.05473 Eigenvalues --- 0.05584 0.05733 0.05869 0.06615 0.06641 Eigenvalues --- 0.06995 0.07582 0.08690 0.09091 0.11426 Eigenvalues --- 0.11942 0.13474 0.14262 0.14693 0.14825 Eigenvalues --- 0.15041 0.15532 0.15803 0.15894 0.15953 Eigenvalues --- 0.15977 0.16005 0.16059 0.16136 0.16751 Eigenvalues --- 0.17274 0.17683 0.18840 0.19934 0.20689 Eigenvalues --- 0.21601 0.21821 0.22391 0.22546 0.22690 Eigenvalues --- 0.23305 0.23570 0.24260 0.24500 0.24820 Eigenvalues --- 0.25027 0.25363 0.25657 0.26311 0.26465 Eigenvalues --- 0.27368 0.28714 0.29698 0.29925 0.30349 Eigenvalues --- 0.31985 0.32537 0.32905 0.33947 0.34156 Eigenvalues --- 0.34554 0.34570 0.34991 0.35175 0.35302 Eigenvalues --- 0.35471 0.35513 0.35548 0.35593 0.35650 Eigenvalues --- 0.35887 0.35971 0.36065 0.36504 0.37138 Eigenvalues --- 0.37596 0.37967 0.40158 0.40639 0.41418 Eigenvalues --- 0.42356 0.43029 0.44100 0.44731 0.45514 Eigenvalues --- 0.46008 0.46535 0.46927 0.47497 0.47756 Eigenvalues --- 0.48095 0.48243 0.48853 0.49478 0.50852 Eigenvalues --- 0.52114 0.53441 0.54017 0.55519 0.58968 Eigenvalues --- 0.62622 0.64894 1.25794 Eigenvalue 1 is 3.19D-08 Eigenvector: D76 D75 D68 D66 D64 1 0.31999 0.31330 -0.27704 -0.27529 -0.26340 D67 D65 D63 D74 D73 1 -0.26274 -0.26099 -0.24910 0.21790 0.21120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-2.01573249D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06045 0.01109 0.47217 0.37294 0.08335 Iteration 1 RMS(Cart)= 0.00005354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 -0.00001 0.00000 -0.00001 2.54158 R9 2.73369 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 -0.00001 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 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0.00000 0.00000 -0.00002 -0.00002 -0.00869 D124 -3.13974 0.00000 -0.00001 -0.00001 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.688855D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991746 7.925944 6.672873 2 9 0 -2.016741 10.808356 2.836426 3 9 0 2.401855 9.484343 -0.008823 4 8 0 1.073564 8.395189 4.459977 5 7 0 1.118800 11.162744 5.088426 6 7 0 2.141142 10.899717 5.933372 7 7 0 2.716606 12.529652 4.474662 8 7 0 -0.509335 7.358235 6.484878 9 7 0 3.786613 4.284719 11.984560 10 6 0 3.070460 11.743913 5.526105 11 6 0 1.482694 12.129620 4.227261 12 6 0 -0.105864 10.394600 5.141446 13 6 0 -0.065407 9.168569 4.188085 14 6 0 -1.363884 8.315540 4.368358 15 6 0 -1.368284 7.099390 3.430997 16 6 0 -1.496616 7.856808 5.797020 17 6 0 -2.208039 7.236935 8.038228 18 6 0 -0.889373 7.009093 7.764281 19 6 0 2.996875 4.747963 11.272893 20 6 0 0.111151 6.432804 8.681763 21 6 0 -0.107143 6.404078 10.064344 22 6 0 0.833376 5.849632 10.917505 23 6 0 2.017857 5.320576 10.392535 24 6 0 2.251776 5.352487 9.013710 25 6 0 1.302019 5.905741 8.169108 26 6 0 0.056827 9.654386 2.746421 27 6 0 1.182336 9.332480 1.990225 28 6 0 1.304653 9.809533 0.695281 29 6 0 0.340805 10.608768 0.103107 30 6 0 -0.787685 10.936418 0.846308 31 6 0 -0.908140 10.458250 2.139705 32 1 0 4.035983 11.799285 6.008385 33 1 0 0.825701 12.505575 3.456188 34 1 0 0.919329 7.960282 5.317111 35 1 0 -2.220470 8.950640 4.131628 36 1 0 -2.756237 7.023410 8.943599 37 1 0 -1.010028 6.833178 10.484852 38 1 0 0.659240 5.832729 11.987197 39 1 0 3.170972 4.943550 8.610129 40 1 0 1.477332 5.927308 7.100030 41 1 0 1.958752 8.715679 2.422267 42 1 0 0.471815 10.964781 -0.911454 43 1 0 -1.573647 11.558340 0.434846 44 1 0 -0.944847 11.045775 4.893641 45 1 0 -0.215928 10.058796 6.173016 46 1 0 -0.485683 6.482544 3.612164 47 1 0 -2.261885 6.493574 3.598141 48 1 0 -1.360913 7.421078 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896658 0.000000 3 F 8.727234 5.419635 0.000000 4 O 4.652295 4.243734 4.787566 0.000000 5 N 5.466620 3.876688 5.517718 2.838371 0.000000 6 N 5.978021 5.185307 6.113995 3.095687 1.352147 7 N 7.655818 5.296344 5.429054 4.448999 2.190464 8 N 2.553429 5.242787 7.427215 2.771475 4.367515 9 N 9.349796 12.646150 13.145147 8.993106 10.098570 10 C 7.255502 5.830031 6.015657 4.042051 2.082859 11 C 6.608519 3.990764 5.078066 3.763976 1.344944 12 C 4.094856 3.022543 5.800216 2.419317 1.446602 13 C 4.035065 2.885063 4.878641 1.403317 2.487909 14 C 2.848247 2.997861 5.891231 2.440470 3.845619 15 C 3.718680 3.811882 5.633321 2.949664 5.044155 16 C 1.734160 4.212752 7.180165 2.946756 4.274543 17 C 1.718466 6.312716 9.542379 4.991428 5.931371 18 C 2.540032 6.323695 8.796601 4.085684 5.333458 19 C 8.192883 11.534240 12.250081 7.963493 9.106273 20 C 3.986612 7.605350 9.491339 4.754017 6.024928 21 C 4.705219 8.676810 10.828287 6.063623 6.993396 22 C 6.079435 9.900300 11.621355 6.945302 7.892324 23 C 6.761653 10.172929 11.210382 6.748347 7.941838 24 C 6.292592 9.281464 9.924760 5.602027 7.102856 25 C 4.975576 7.967892 8.994142 4.472941 6.095921 26 C 5.262920 2.374748 3.622078 2.357033 2.981261 27 C 6.428724 3.623308 2.346590 2.643864 3.598993 28 C 7.598590 4.076004 1.343638 4.028239 4.600592 29 C 7.839978 3.615092 2.350487 4.941576 5.075979 30 C 6.918793 2.342552 3.607345 4.793818 4.656337 31 C 5.594962 1.355356 4.064571 3.683345 3.646883 32 H 8.051913 6.904979 6.651025 4.770887 3.124335 33 H 6.774436 3.368105 4.859877 4.238431 2.133847 34 H 4.139539 4.783913 5.734651 0.973453 3.216806 35 H 2.846541 2.273799 6.228488 3.356635 4.118202 36 H 2.454838 7.222897 10.621110 6.054092 6.856556 37 H 4.433117 8.678360 11.348429 6.563563 7.238678 38 H 6.778885 10.754271 12.659996 7.962218 8.730022 39 H 7.115246 9.728513 9.772240 5.791087 7.435870 40 H 4.914231 7.362845 8.002689 3.636392 5.620043 41 H 6.572576 4.511692 2.587931 2.244667 3.715111 42 H 8.874278 4.501553 2.594513 5.984745 6.037909 43 H 7.356513 2.554680 4.505876 5.763239 5.390878 44 H 4.133861 2.331836 6.137805 3.359711 2.076117 45 H 3.536111 3.864919 6.737798 2.713832 2.043657 46 H 4.210902 4.653876 5.519078 2.609262 5.163137 47 H 3.469633 4.388354 6.611003 3.934987 5.954084 48 H 4.613207 3.479308 4.914907 3.342464 5.238871 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457722 6.418039 0.000000 9 N 9.114969 11.203678 7.625494 0.000000 10 C 1.319911 1.359460 5.741808 9.892628 0.000000 11 C 2.203867 1.320520 5.641909 11.270591 2.087288 12 C 2.435431 3.601304 3.344714 9.965452 3.472412 13 C 3.303295 4.372482 2.957979 9.973719 4.272746 14 C 4.627359 5.866894 2.475145 10.039007 5.723420 15 C 5.746341 6.874832 3.182921 10.375875 6.757479 16 C 4.744594 6.429257 1.302478 8.885830 6.003430 17 C 6.063148 8.060024 2.305038 7.760474 7.381474 18 C 5.260533 7.368939 1.379565 6.862784 6.565686 19 C 8.190656 10.336788 6.483218 1.159634 9.053966 20 C 5.623863 7.852366 2.463276 5.388112 6.850078 21 C 6.506188 8.760180 3.726224 4.831175 7.694583 22 C 7.214929 9.469924 4.871030 3.508442 8.295438 23 C 7.143259 9.353088 5.080210 2.595388 8.127076 24 C 6.346060 8.504747 4.247557 3.510243 7.326934 25 C 5.535562 7.715322 2.868339 4.833073 6.648091 26 C 4.006479 4.281168 4.423676 11.317590 4.601603 27 C 4.350166 4.329934 5.192427 11.495603 4.677871 28 C 5.415331 4.865839 6.543612 12.811383 5.495159 29 C 6.108834 5.333359 7.212191 13.893744 6.176445 30 C 5.870059 5.289935 6.683887 13.756088 6.118647 31 C 4.887221 4.783464 5.352538 12.532931 5.380511 32 H 2.098874 2.150929 6.372589 9.604455 1.080692 33 H 3.231966 2.147881 6.119673 12.209938 3.147003 34 H 3.242358 4.981874 1.940934 8.135476 4.357397 35 H 5.105765 6.107514 3.316855 10.932722 6.143361 36 H 6.933366 8.957797 3.347535 7.717302 8.240924 37 H 6.868958 9.080749 4.065239 5.634850 8.084236 38 H 8.032384 10.272279 5.828228 3.489528 9.083049 39 H 6.610711 8.652022 4.887949 3.492829 7.467680 40 H 5.150397 7.212441 2.524442 5.647080 6.232832 41 H 4.138978 4.396938 4.943573 10.696351 4.476596 42 H 7.045745 6.041371 8.287072 14.896923 6.985855 43 H 6.668375 5.972423 7.441541 14.664032 6.893699 44 H 3.259709 3.972868 4.039760 10.880245 4.124331 45 H 2.514032 4.193959 2.734297 9.117804 3.749461 46 H 5.639116 6.896817 3.003311 9.652977 6.632596 47 H 6.652371 7.873240 3.486018 10.573334 7.727678 48 H 6.077895 6.861580 4.185723 11.333291 6.940953 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341552 1.553604 0.000000 14 C 4.761315 2.550053 1.564034 0.000000 15 C 5.836551 3.921448 2.559722 1.535476 0.000000 16 C 5.440345 2.967213 2.521458 1.506362 2.487613 17 C 7.216879 4.772979 4.810996 3.917133 4.685156 18 C 6.660106 4.353712 4.258103 3.669368 4.360604 19 C 10.316130 8.894163 8.894596 8.911589 9.277886 20 C 7.360532 5.317590 5.263908 4.932128 5.495782 21 C 8.329523 6.337127 6.494195 6.138187 6.787874 22 C 9.198871 7.409572 7.557000 7.334847 7.902974 23 C 9.201091 7.604593 7.592248 7.529720 7.943119 24 C 8.332533 6.780545 6.574076 6.590293 6.879185 25 C 7.369361 5.594526 5.325828 5.230666 5.568215 26 C 3.217571 2.512077 1.526222 2.538032 3.004595 27 C 3.594237 3.566196 2.532651 3.629452 3.683501 28 C 4.229584 4.701091 3.806256 4.779603 4.687602 29 C 4.541535 5.062632 4.350428 5.133929 5.129480 30 C 4.243724 4.382541 3.848955 4.427849 4.662670 31 C 3.587123 3.107756 2.563072 3.125028 3.627824 32 H 3.130625 4.458657 5.201496 6.632099 7.611705 33 H 1.080525 2.857293 3.530630 4.814845 5.834470 34 H 4.346094 2.647221 1.924672 2.497879 3.087351 35 H 4.881442 2.752510 2.166790 1.092306 2.155048 36 H 8.141607 5.731123 5.870025 4.953895 5.685154 37 H 8.568746 6.484846 6.782008 6.303500 7.067963 38 H 10.027239 8.261982 8.513465 8.264629 8.883910 39 H 8.584836 7.244539 6.919495 7.065964 7.216363 40 H 6.835313 5.128280 4.622255 4.608491 4.788852 41 H 3.890967 3.804648 2.724049 3.871342 3.833940 42 H 5.365176 6.107080 5.433257 6.185846 6.097876 43 H 4.904078 5.065645 4.698148 5.102183 5.375995 44 H 2.740755 1.090564 2.189778 2.811708 4.229963 45 H 3.310527 1.090419 2.180621 2.759264 4.195793 46 H 6.011848 4.217481 2.779037 2.168626 1.091927 47 H 6.795783 4.716802 3.511146 2.172371 1.092462 48 H 5.800204 4.242991 2.824062 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226541 1.365957 0.000000 19 C 7.735733 6.614315 5.703156 0.000000 20 C 3.596449 2.537598 1.474764 4.228480 0.000000 21 C 4.717108 3.035220 2.503640 3.719978 1.400002 22 C 5.973021 4.411921 3.775583 2.453712 2.420793 23 C 6.316863 5.203209 4.267410 1.435755 2.792726 24 C 5.537974 4.938892 3.764602 2.454492 2.420650 25 C 4.155217 3.756289 2.486658 3.721084 1.399563 26 C 3.866604 6.243148 5.750808 10.267307 6.753505 27 C 4.883245 7.243224 6.559713 10.510865 7.371041 28 C 6.139055 8.536752 7.913721 11.847742 8.752751 29 C 6.585594 8.990662 8.553630 12.890611 9.543833 30 C 5.873341 8.211412 7.955664 12.701715 9.082115 31 C 4.526561 6.845376 6.597946 11.457384 7.748658 32 H 6.796871 7.995193 7.091420 8.860922 7.165918 33 H 5.699446 7.612965 7.191137 11.224768 8.043367 34 H 2.465322 4.208104 3.188230 7.078597 3.782490 35 H 2.119897 4.265965 4.328694 9.791877 5.699095 36 H 3.490295 1.079728 2.208208 6.610716 2.939267 37 H 4.822899 2.753946 2.728921 4.585238 2.160665 38 H 6.860241 5.078133 4.649199 2.674226 3.403878 39 H 6.179566 5.875409 4.633392 2.675608 3.403749 40 H 3.776926 4.022100 2.685661 4.594851 2.150316 41 H 4.905730 7.147576 6.289782 9.754694 6.914220 42 H 7.651003 10.058591 9.631650 13.909820 10.615965 43 H 6.516147 8.768603 8.653583 13.591694 9.855014 44 H 3.360068 5.098171 4.953631 9.792572 6.061725 45 H 2.574935 3.925611 3.505188 8.033418 4.421382 46 H 2.772036 4.808914 4.204794 8.592075 5.104853 47 H 2.697983 4.502205 4.416590 9.465914 5.610544 48 H 3.440246 5.717157 5.413438 10.251428 6.539530 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413710 2.788630 2.408001 1.386174 0.000000 26 C 8.008956 9.046866 9.005032 7.912208 6.708829 27 C 8.685026 9.588969 9.348384 8.143303 7.066503 28 C 10.068249 10.972547 10.709628 9.484649 8.431945 29 C 10.821567 11.825532 11.689730 10.520415 9.386307 30 C 10.294534 11.398783 11.425375 10.350124 9.126773 31 C 8.937438 10.065883 10.152160 9.127202 7.871712 32 H 7.919883 8.351917 8.078816 7.333251 6.846689 33 H 9.042465 9.998644 10.057750 9.169863 8.123811 34 H 5.100161 5.985537 5.825353 4.716021 3.535744 35 H 6.793250 8.061659 8.386879 7.535410 6.162839 36 H 2.942336 4.261383 5.271720 5.279876 4.280007 37 H 1.084508 2.133704 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407115 3.872505 39 H 3.872198 3.407245 2.156106 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142978 1.083572 41 H 8.246984 9.036026 8.663451 7.405676 6.430648 42 H 11.899720 12.892624 12.729001 11.540147 10.427835 43 H 11.020175 12.176585 12.286747 11.258035 10.002006 44 H 6.998805 8.151621 8.473096 7.720550 6.495925 45 H 5.339591 6.428708 6.726430 6.025649 4.851435 46 H 6.463750 7.450402 7.320608 6.160146 4.928927 47 H 6.816355 7.972978 8.115165 7.141680 5.825864 48 H 7.845068 8.947112 8.939458 7.825695 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824641 2.428642 1.385081 0.000000 30 C 2.442793 2.786063 2.381293 1.390392 0.000000 31 C 1.394798 2.379032 2.720965 2.393794 1.384208 32 H 5.574467 5.511265 6.296694 7.067105 7.117539 33 H 3.037139 3.513512 3.888527 3.882802 3.446265 34 H 3.197240 3.608361 4.992947 5.876648 5.635544 35 H 2.756834 4.038626 4.997267 5.053563 4.097501 36 H 7.296601 8.318268 9.606668 10.029993 9.206137 37 H 8.305463 9.122043 10.490574 11.129261 10.477956 38 H 10.017979 10.604779 11.989116 12.811851 12.339394 39 H 8.140820 8.187827 9.476590 10.605374 10.576500 40 H 5.904478 6.147546 7.491482 8.494980 8.326495 41 H 2.145592 1.081630 2.146356 3.402946 3.867589 42 H 3.907608 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868992 3.377982 2.162605 1.083431 44 H 2.747702 3.986241 4.920852 4.979266 4.051860 45 H 3.461140 4.469722 5.690332 6.120148 5.428715 46 H 3.332328 3.679009 4.773088 5.479260 5.251491 47 H 4.011556 4.744200 5.669425 5.993670 5.429983 48 H 2.669589 3.206111 3.958848 4.274833 3.880784 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988457 4.161546 0.000000 34 H 4.435695 4.992929 4.912380 0.000000 35 H 2.821853 7.126023 4.730004 3.499216 0.000000 36 H 7.842612 8.806743 8.543775 5.247756 5.211174 37 H 9.099066 8.376348 9.216729 5.630128 6.805312 38 H 10.992052 9.096613 10.832021 7.006010 8.928833 39 H 9.429605 7.383659 9.447095 5.001453 8.073499 40 H 7.129147 6.497577 7.548231 2.761006 5.623672 41 H 3.366818 5.165632 4.088533 3.167198 4.521395 42 H 3.386801 7.828401 4.644952 6.929813 6.061175 43 H 2.135331 7.911405 3.972736 6.557244 4.569975 44 H 2.816150 5.159371 2.707790 3.629704 2.568554 45 H 4.111729 4.597298 3.801693 2.534787 3.068137 46 H 4.260615 7.379368 6.166113 2.657933 3.061181 47 H 4.436024 8.580384 6.759992 3.902078 2.514656 48 H 3.080691 7.836346 5.637035 3.751632 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336856 0.000000 38 H 4.727229 2.458535 0.000000 39 H 6.290376 4.956414 4.301630 0.000000 40 H 4.745871 4.297044 4.956069 2.473175 0.000000 41 H 8.223301 8.795609 10.074126 7.347657 5.467014 42 H 11.093999 12.212363 13.883382 11.584525 9.516884 43 H 9.714061 11.119687 13.085305 11.536988 9.243466 44 H 5.988549 7.000847 8.948043 8.245568 6.077319 45 H 4.831447 5.443082 7.240874 6.601239 4.560228 46 H 5.819979 6.901574 8.477870 6.381166 4.040658 47 H 5.394352 7.007800 8.907634 7.552385 5.154185 48 H 6.715037 8.126565 9.938019 8.087103 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950596 2.519672 0.000000 44 H 4.468548 5.976004 4.531993 0.000000 45 H 4.538867 7.175201 6.084293 1.772640 0.000000 46 H 3.518239 6.439750 6.086273 4.761942 4.406848 47 H 4.912657 6.913845 6.010986 4.912783 4.850436 48 H 3.563341 5.176650 4.579715 4.426499 4.754062 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322672 0.0729770 0.0655153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503948660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5079416378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000108 -0.000015 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 0.000000323 0.000000279 2 9 -0.000000311 0.000000955 0.000000247 3 9 -0.000001266 0.000000280 -0.000000052 4 8 -0.000000067 0.000000729 -0.000001368 5 7 -0.000002230 -0.000002718 0.000000663 6 7 0.000001847 0.000002389 -0.000001153 7 7 0.000001855 -0.000001467 0.000001654 8 7 -0.000000144 0.000000241 -0.000002133 9 7 0.000000344 -0.000003426 -0.000001403 10 6 0.000004320 -0.000001120 0.000000035 11 6 0.000002070 -0.000000138 0.000001077 12 6 0.000000351 0.000000382 0.000001069 13 6 -0.000000007 -0.000000537 -0.000000316 14 6 -0.000000485 0.000001221 0.000000944 15 6 -0.000001471 0.000000650 -0.000000685 16 6 -0.000002277 0.000003495 0.000000690 17 6 0.000000719 0.000001852 0.000000058 18 6 -0.000000743 -0.000002165 0.000002104 19 6 -0.000000381 -0.000000812 -0.000000467 20 6 0.000000015 -0.000000508 0.000000310 21 6 0.000000735 -0.000000118 -0.000001548 22 6 -0.000000568 -0.000001200 -0.000000641 23 6 -0.000000237 -0.000002735 -0.000001461 24 6 -0.000000599 -0.000001697 -0.000002076 25 6 -0.000000325 -0.000001071 -0.000000815 26 6 -0.000000787 0.000001559 0.000000670 27 6 -0.000001505 0.000000038 0.000000553 28 6 0.000000100 0.000000546 -0.000000764 29 6 -0.000001188 0.000001221 0.000000732 30 6 0.000000263 0.000001506 0.000000841 31 6 0.000001411 0.000001021 0.000000656 32 1 0.000001613 -0.000001548 -0.000000262 33 1 0.000000622 0.000000168 0.000000694 34 1 0.000000572 -0.000000879 0.000000863 35 1 -0.000000132 0.000000474 0.000001452 36 1 0.000000288 0.000000753 0.000000287 37 1 0.000000389 -0.000000569 0.000000114 38 1 0.000000298 -0.000001494 -0.000000522 39 1 -0.000000501 -0.000001795 -0.000001600 40 1 -0.000000412 -0.000000784 -0.000000744 41 1 -0.000000523 -0.000000783 -0.000000166 42 1 -0.000000510 0.000001168 0.000000392 43 1 0.000000206 0.000002077 0.000000967 44 1 0.000000720 0.000000394 0.000000997 45 1 0.000001052 0.000001241 -0.000000052 46 1 -0.000001272 0.000000680 -0.000000363 47 1 -0.000001431 0.000001071 -0.000000033 48 1 -0.000001070 0.000001133 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004320 RMS 0.000001191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002815 RMS 0.000000652 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -2.30D-10 DEPred=-3.69D-10 R= 6.24D-01 Trust test= 6.24D-01 RLast= 3.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00076 0.00244 0.00281 0.00430 Eigenvalues --- 0.00755 0.00814 0.00850 0.01026 0.01328 Eigenvalues --- 0.01566 0.01640 0.01716 0.01873 0.01927 Eigenvalues --- 0.01986 0.02010 0.02115 0.02139 0.02150 Eigenvalues --- 0.02159 0.02193 0.02213 0.02215 0.02237 Eigenvalues --- 0.02240 0.02296 0.02320 0.02400 0.02469 Eigenvalues --- 0.02582 0.02943 0.03251 0.03577 0.04106 Eigenvalues --- 0.04697 0.04821 0.05162 0.05393 0.05462 Eigenvalues --- 0.05574 0.05680 0.05993 0.06454 0.06964 Eigenvalues --- 0.07119 0.07928 0.08715 0.08970 0.11575 Eigenvalues --- 0.11973 0.13487 0.14060 0.14847 0.15000 Eigenvalues --- 0.15523 0.15652 0.15766 0.15930 0.15946 Eigenvalues --- 0.15966 0.16019 0.16052 0.16095 0.17402 Eigenvalues --- 0.17624 0.19042 0.19288 0.19554 0.20826 Eigenvalues --- 0.21541 0.21781 0.21999 0.22559 0.22827 Eigenvalues --- 0.23249 0.23589 0.24152 0.24524 0.24845 Eigenvalues --- 0.24890 0.25323 0.25578 0.26419 0.27264 Eigenvalues --- 0.27405 0.29119 0.29684 0.30232 0.30593 Eigenvalues --- 0.31938 0.32087 0.33564 0.33656 0.34123 Eigenvalues --- 0.34456 0.34582 0.34814 0.35196 0.35305 Eigenvalues --- 0.35461 0.35525 0.35551 0.35592 0.35622 Eigenvalues --- 0.35805 0.35969 0.36082 0.36525 0.37377 Eigenvalues --- 0.37628 0.38138 0.40093 0.41045 0.42138 Eigenvalues --- 0.42500 0.43321 0.43647 0.45214 0.45617 Eigenvalues --- 0.46236 0.46699 0.46965 0.47503 0.47806 Eigenvalues --- 0.48242 0.48324 0.48939 0.49610 0.51036 Eigenvalues --- 0.52088 0.53517 0.54255 0.55542 0.58936 Eigenvalues --- 0.62628 0.66490 1.26213 Eigenvalue 1 is 4.11D-07 Eigenvector: D19 D18 D73 D31 D75 1 0.29527 0.28159 -0.23523 0.22692 -0.21517 D30 D32 D74 D16 D81 1 0.20560 0.18140 -0.13139 0.13124 -0.12694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-2.30447971D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04932 0.05064 0.00985 0.69580 0.19438 Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00001 0.00000 0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00001 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13893 0.00000 -0.00003 0.00000 -0.00002 3.13891 D90 0.00110 0.00000 -0.00001 0.00000 -0.00001 0.00109 D91 0.00716 0.00000 -0.00002 0.00000 -0.00002 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14067 0.00000 0.00002 0.00000 0.00003 3.14070 D94 0.00183 0.00000 0.00002 0.00000 0.00002 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00006 D98 -3.13575 0.00000 -0.00001 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00001 0.00000 0.00001 3.13878 D100 0.00308 0.00000 0.00000 0.00000 0.00001 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00001 0.00000 0.00001 0.02607 D103 0.00133 0.00000 0.00001 0.00000 0.00001 0.00134 D104 3.13605 0.00000 0.00002 0.00000 0.00002 3.13607 D105 -0.02357 0.00000 -0.00002 0.00000 -0.00002 -0.02359 D106 3.10730 0.00000 -0.00001 0.00001 0.00000 3.10730 D107 -3.13274 0.00000 -0.00003 0.00000 -0.00003 -3.13277 D108 -0.00187 0.00000 -0.00002 0.00000 -0.00002 -0.00189 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13458 D113 -3.14076 0.00000 -0.00001 -0.00001 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00013 D115 -0.00105 0.00000 -0.00001 0.00000 0.00000 -0.00105 D116 3.13959 0.00000 0.00000 0.00001 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00001 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13200 0.00000 0.00002 0.00000 0.00003 3.13203 D122 0.00094 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00869 0.00000 0.00002 0.00000 0.00002 -0.00868 D124 -3.13976 0.00000 0.00001 -0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.338780D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925971 6.672885 2 9 0 -2.016735 10.808377 2.836411 3 9 0 2.401844 9.484268 -0.008818 4 8 0 1.073551 8.395186 4.459980 5 7 0 1.118794 11.162736 5.088451 6 7 0 2.141144 10.899695 5.933383 7 7 0 2.716601 12.529658 4.474710 8 7 0 -0.509359 7.358202 6.484852 9 7 0 3.786662 4.284831 11.984568 10 6 0 3.070464 11.743894 5.526130 11 6 0 1.482687 12.129633 4.227306 12 6 0 -0.105873 10.394597 5.141461 13 6 0 -0.065419 9.168567 4.188091 14 6 0 -1.363902 8.315541 4.368354 15 6 0 -1.368304 7.099394 3.430984 16 6 0 -1.496639 7.856808 5.797013 17 6 0 -2.208040 7.236943 8.038226 18 6 0 -0.889384 7.009065 7.764262 19 6 0 2.996910 4.748038 11.272892 20 6 0 0.111149 6.432781 8.681737 21 6 0 -0.107143 6.404062 10.064317 22 6 0 0.833384 5.849640 10.917483 23 6 0 2.017875 5.320598 10.392518 24 6 0 2.251788 5.352494 9.013690 25 6 0 1.302022 5.905726 8.169085 26 6 0 0.056823 9.654388 2.746428 27 6 0 1.182322 9.332448 1.990232 28 6 0 1.304657 9.809498 0.695287 29 6 0 0.340831 10.608761 0.103113 30 6 0 -0.787652 10.936439 0.846311 31 6 0 -0.908125 10.458268 2.139705 32 1 0 4.035991 11.799252 6.008404 33 1 0 0.825688 12.505606 3.456247 34 1 0 0.919317 7.960269 5.317111 35 1 0 -2.220486 8.950643 4.131628 36 1 0 -2.756234 7.023436 8.943604 37 1 0 -1.010034 6.833152 10.484826 38 1 0 0.659250 5.832750 11.987175 39 1 0 3.170991 4.943570 8.610111 40 1 0 1.477336 5.927283 7.100007 41 1 0 1.958716 8.715618 2.422273 42 1 0 0.471851 10.964769 -0.911449 43 1 0 -1.573598 11.558378 0.434846 44 1 0 -0.944857 11.045774 4.893663 45 1 0 -0.215937 10.058791 6.173028 46 1 0 -0.485703 6.482547 3.612149 47 1 0 -2.261905 6.493575 3.598121 48 1 0 -1.360928 7.421087 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652290 4.243741 4.787549 0.000000 5 N 5.466596 3.876699 5.517755 2.838372 0.000000 6 N 5.978003 5.185319 6.114013 3.095680 1.352147 7 N 7.655796 5.296348 5.429134 4.449010 2.190466 8 N 2.553428 5.242806 7.427181 2.771470 4.367528 9 N 9.349801 12.646139 13.145082 8.993075 10.098491 10 C 7.255485 5.830041 6.015697 4.042052 2.082864 11 C 6.608497 3.990771 5.078144 3.763990 1.344945 12 C 4.094835 3.022559 5.800234 2.419318 1.446602 13 C 4.035056 2.885073 4.878637 1.403316 2.487915 14 C 2.848249 2.997878 5.891214 2.440474 3.845626 15 C 3.718701 3.811894 5.633284 2.949672 5.044165 16 C 1.734156 4.212770 7.180145 2.946759 4.274542 17 C 1.718465 6.312735 9.542349 4.991413 5.931345 18 C 2.540034 6.323718 8.796567 4.085673 5.333454 19 C 8.192887 11.534234 12.250018 7.963464 9.106205 20 C 3.986615 7.605365 9.491291 4.753997 6.024909 21 C 4.705209 8.676817 10.828238 6.063596 6.993364 22 C 6.079427 9.900301 11.621301 6.945273 7.892278 23 C 6.761657 10.172932 11.210324 6.748321 7.941791 24 C 6.292605 9.281473 9.924703 5.602008 7.102823 25 C 4.975591 7.967907 8.994091 4.472926 6.095903 26 C 5.262917 2.374748 3.622078 2.357029 2.981270 27 C 6.428710 3.623307 2.346590 2.643851 3.599021 28 C 7.598584 4.076004 1.343636 4.028226 4.600618 29 C 7.839986 3.615091 2.350487 4.941567 5.075993 30 C 6.918811 2.342550 3.607344 4.793813 4.656340 31 C 5.594975 1.355356 4.064569 3.683344 3.646886 32 H 8.051895 6.904988 6.651056 4.770884 3.124341 33 H 6.774413 3.368108 4.859982 4.238451 2.133846 34 H 4.139537 4.783931 5.734630 0.973454 3.216810 35 H 2.846540 2.273825 6.228482 3.356639 4.118210 36 H 2.454833 7.222911 10.621080 6.054076 6.856519 37 H 4.433098 8.678371 11.348387 6.563539 7.238651 38 H 6.778870 10.754267 12.659940 7.962185 8.729968 39 H 7.115263 9.728519 9.772179 5.791071 7.435834 40 H 4.914258 7.362870 8.002640 3.636389 5.620043 41 H 6.572547 4.511691 2.587932 2.244648 3.715152 42 H 8.874287 4.501552 2.594513 5.984735 6.037924 43 H 7.356539 2.554679 4.505875 5.763236 5.390876 44 H 4.133834 2.331859 6.137836 3.359712 2.076121 45 H 3.536090 3.864941 6.737810 2.713834 2.043651 46 H 4.210921 4.653884 5.519027 2.609267 5.163142 47 H 3.469669 4.388374 6.610961 3.934995 5.954097 48 H 4.613227 3.479315 4.914867 3.342470 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418057 0.000000 9 N 9.114877 11.203578 7.625502 0.000000 10 C 1.319911 1.359459 5.741827 9.892521 0.000000 11 C 2.203863 1.320520 5.641924 11.270507 2.087289 12 C 2.435436 3.601306 3.344726 9.965399 3.472419 13 C 3.303297 4.372496 2.957975 9.973688 4.272754 14 C 4.627365 5.866907 2.475137 10.039006 5.723430 15 C 5.746348 6.874852 3.182904 10.375897 6.757491 16 C 4.744599 6.429262 1.302479 8.885838 6.003437 17 C 6.063127 8.059998 2.305036 7.760478 7.381453 18 C 5.260534 7.368937 1.379567 6.862786 6.565687 19 C 8.190577 10.336704 6.483225 1.159634 9.053876 20 C 5.623846 7.852348 2.463278 5.388114 6.850061 21 C 6.506160 8.760147 3.726222 4.831172 7.694553 22 C 7.214883 9.469872 4.871030 3.508440 8.295387 23 C 7.143206 9.353032 5.080216 2.595389 8.127017 24 C 6.346020 8.504710 4.247567 3.510250 7.326889 25 C 5.535540 7.715304 2.868349 4.833078 6.648068 26 C 4.006479 4.281187 4.423669 11.317556 4.601610 27 C 4.350178 4.329988 5.192403 11.495554 4.677898 28 C 5.415339 4.865891 6.543590 12.811329 5.495180 29 C 6.108831 5.333384 7.212181 13.893697 6.176450 30 C 5.870051 5.289936 6.683889 13.756053 6.118640 31 C 4.887217 4.783466 5.352544 12.532903 5.380509 32 H 2.098875 2.150930 6.372608 9.604333 1.080692 33 H 3.231962 2.147882 6.119687 12.209863 3.147005 34 H 3.242356 4.981886 1.940933 8.135447 4.357401 35 H 5.105775 6.107527 3.316849 10.932716 6.143374 36 H 6.933334 8.957758 3.347533 7.717312 8.240890 37 H 6.868939 9.080721 4.065236 5.634842 8.084214 38 H 8.032331 10.272216 5.828226 3.489522 9.082989 39 H 6.610664 8.651980 4.887960 3.492842 7.467627 40 H 5.150392 7.212443 2.524461 5.647085 6.232826 41 H 4.139005 4.397020 4.943533 10.696295 4.476646 42 H 7.045744 6.041398 8.287061 14.896872 6.985860 43 H 6.668364 5.972411 7.441549 14.664001 6.893686 44 H 3.259718 3.972872 4.039768 10.880190 4.124341 45 H 2.514036 4.193954 2.734321 9.117752 3.749464 46 H 5.639117 6.896833 3.003290 9.653002 6.632602 47 H 6.652381 7.873260 3.486002 10.573372 7.727692 48 H 6.077899 6.861601 4.185707 11.333308 6.940964 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341568 1.553609 0.000000 14 C 4.761329 2.550059 1.564035 0.000000 15 C 5.836573 3.921457 2.559726 1.535479 0.000000 16 C 5.440349 2.967213 2.521455 1.506361 2.487618 17 C 7.216855 4.772959 4.810981 3.917129 4.685163 18 C 6.660105 4.353711 4.258095 3.669365 4.360599 19 C 10.316059 8.894117 8.894568 8.911587 9.277903 20 C 7.360516 5.317578 5.263892 4.932122 5.495777 21 C 8.329491 6.337103 6.494171 6.138174 6.787865 22 C 9.198824 7.409538 7.556973 7.334835 7.902972 23 C 9.201044 7.604562 7.592226 7.529717 7.943127 24 C 8.332503 6.780526 6.574061 6.590297 6.879196 25 C 7.369347 5.594518 5.325818 5.230670 5.568221 26 C 3.217596 2.512083 1.526223 2.538033 3.004596 27 C 3.594295 3.566209 2.532647 3.629438 3.683476 28 C 4.229642 4.701106 3.806255 4.779596 4.687582 29 C 4.541569 5.062643 4.350430 5.133932 5.129476 30 C 4.243734 4.382548 3.848959 4.427862 4.662682 31 C 3.587132 3.107764 2.563077 3.125042 3.627837 32 H 3.130627 4.458664 5.201501 6.632107 7.611712 33 H 1.080525 2.857291 3.530651 4.814861 5.834498 34 H 4.346108 2.647228 1.924676 2.497888 3.087360 35 H 4.881457 2.752518 2.166793 1.092305 2.155050 36 H 8.141570 5.731093 5.870007 4.953891 5.685165 37 H 8.568718 6.484824 6.781986 6.303485 7.067951 38 H 10.027181 8.261941 8.513433 8.264613 8.883905 39 H 8.584803 7.244520 6.919481 7.065971 7.216380 40 H 6.835319 5.128289 4.622258 4.608507 4.788866 41 H 3.891046 3.804665 2.724040 3.871315 3.833893 42 H 5.365212 6.107093 5.433259 6.185849 6.097871 43 H 4.904076 5.065652 4.698153 5.102201 5.376014 44 H 2.740758 1.090564 2.189783 2.811711 4.229971 45 H 3.310520 1.090418 2.180627 2.759274 4.195807 46 H 6.011867 4.217487 2.779037 2.168627 1.091927 47 H 6.795806 4.716814 3.511153 2.172378 1.092462 48 H 5.800229 4.243000 2.824066 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735740 6.614318 5.703157 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717102 3.035210 2.503634 3.719975 1.400001 22 C 5.973017 4.411914 3.775579 2.453709 2.420792 23 C 6.316869 5.203213 4.267412 1.435755 2.792727 24 C 5.537988 4.938901 3.764607 2.454499 2.420651 25 C 4.155231 3.756301 2.486664 3.721089 1.399564 26 C 3.866602 6.243138 5.750800 10.267276 6.753488 27 C 4.883230 7.243199 6.559688 10.510819 7.371006 28 C 6.139045 8.536734 7.913700 11.847693 8.752718 29 C 6.585594 8.990657 8.553622 12.890569 9.543812 30 C 5.873350 8.211420 7.955669 12.701685 9.082108 31 C 4.526571 6.845383 6.597954 11.457361 7.748654 32 H 6.796878 7.995171 7.091421 8.860820 7.165899 33 H 5.699449 7.612939 7.191135 11.224704 8.043352 34 H 2.465331 4.208091 3.188219 7.078569 3.782468 35 H 2.119891 4.265962 4.328694 9.791872 5.699091 36 H 3.490289 1.079728 2.208208 6.610725 2.939274 37 H 4.822887 2.753927 2.728913 4.585231 2.160665 38 H 6.860231 5.078120 4.649191 2.674221 3.403876 39 H 6.179583 5.875422 4.633398 2.675619 3.403751 40 H 3.776955 4.022121 2.685675 4.594855 2.150318 41 H 4.905701 7.147535 6.289741 9.754639 6.914169 42 H 7.651003 10.058588 9.631642 13.909774 10.615943 43 H 6.516163 8.768620 8.653597 13.591670 9.855015 44 H 3.360061 5.098147 4.953628 9.792525 6.061712 45 H 2.574940 3.925591 3.505194 8.033373 4.421375 46 H 2.772042 4.808920 4.204785 8.592094 5.104844 47 H 2.697992 4.502225 4.416591 9.465946 5.610547 48 H 3.440249 5.717164 5.413433 10.251440 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046839 9.005007 7.912190 6.708815 27 C 8.684988 9.588927 9.348342 8.143265 7.066468 28 C 10.068212 10.972505 10.709584 9.484608 8.431910 29 C 10.821541 11.825499 11.689696 10.520385 9.386284 30 C 10.294521 11.398762 11.425354 10.350108 9.126764 31 C 8.937428 10.065867 10.152144 9.127193 7.871709 32 H 7.919852 8.351863 8.078749 7.333199 6.846661 33 H 9.042433 9.998598 10.057708 9.169839 8.123801 34 H 5.100134 5.985508 5.825328 4.716002 3.535727 35 H 6.793238 8.061647 8.386875 7.535413 6.162843 36 H 2.942330 4.261379 5.271729 5.279891 4.280023 37 H 1.084507 2.133700 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246932 9.035971 8.663397 7.405624 6.430597 42 H 11.899694 12.892590 12.728964 11.540113 10.427809 43 H 11.020171 12.176572 12.286733 11.258026 10.002005 44 H 6.998779 8.151585 8.473064 7.720531 6.495917 45 H 5.339570 6.428676 6.726401 6.025634 4.851432 46 H 6.463740 7.450399 7.320616 6.160156 4.928929 47 H 6.816355 7.972987 8.115184 7.141700 5.825878 48 H 7.845058 8.947106 8.939462 7.825701 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384207 32 H 5.574470 5.511284 6.296707 7.067103 7.117527 33 H 3.037177 3.513591 3.888613 3.882862 3.446291 34 H 3.197240 3.608347 4.992934 5.876643 5.635546 35 H 2.756841 4.038621 4.997270 5.053577 4.097525 36 H 7.296588 8.318242 9.606650 10.029988 9.206143 37 H 8.305441 9.122008 10.490543 11.129242 10.477948 38 H 10.017947 10.604734 11.989071 12.811815 12.339369 39 H 8.140801 8.187787 9.476545 10.605339 10.576480 40 H 5.904474 6.147518 7.491452 8.494963 8.326495 41 H 2.145591 1.081631 2.146357 3.402947 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162608 43 H 3.409818 3.868990 3.377982 2.162605 1.083431 44 H 2.747715 3.986263 4.920879 4.979291 4.051880 45 H 3.461146 4.469730 5.690343 6.120158 5.428724 46 H 3.332323 3.678975 4.773057 5.479246 5.251494 47 H 4.011560 4.744176 5.669405 5.993669 5.430001 48 H 2.669591 3.206085 3.958827 4.274828 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419451 0.000000 33 H 2.988476 4.161548 0.000000 34 H 4.435702 4.992928 4.912399 0.000000 35 H 2.821876 7.126034 4.730019 3.499225 0.000000 36 H 7.842615 8.806710 8.543737 5.247741 5.211167 37 H 9.099060 8.376327 9.216698 5.630103 6.805298 38 H 10.992031 9.096551 10.831964 7.005979 8.928816 39 H 9.429594 7.383595 9.447071 5.001436 8.073505 40 H 7.129154 6.497564 7.548243 2.761003 5.623688 41 H 3.366816 5.165676 4.088626 3.167173 4.521378 42 H 3.386801 7.828399 4.645014 6.929806 6.061189 43 H 2.135332 7.911388 3.972742 6.557250 4.570005 44 H 2.816167 5.159382 2.707786 3.629709 2.568560 45 H 4.111740 4.597303 3.801682 2.534796 3.068147 46 H 4.260620 7.379370 6.166140 2.657938 3.061181 47 H 4.436043 8.580394 6.760020 3.902088 2.514663 48 H 3.080703 7.836352 5.637069 3.751640 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336833 0.000000 38 H 4.727218 2.458529 0.000000 39 H 6.290395 4.956414 4.301633 0.000000 40 H 4.745895 4.297046 4.956069 2.473171 0.000000 41 H 8.223259 8.795561 10.074070 7.347605 5.466967 42 H 11.093995 12.212343 13.883345 11.584486 9.516864 43 H 9.714077 11.119688 13.085287 11.536974 9.243473 44 H 5.988515 7.000824 8.947999 8.245549 6.077328 45 H 4.831416 5.443063 7.240835 6.601223 4.560244 46 H 5.819990 6.901560 8.477866 6.381182 4.040666 47 H 5.394377 7.007795 8.907641 7.552412 5.154203 48 H 6.715047 8.126552 9.938012 8.087114 5.700705 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468571 5.976032 4.532011 0.000000 45 H 4.538875 7.175212 6.084303 1.772635 0.000000 46 H 3.518180 6.439733 6.086282 4.761946 4.406858 47 H 4.912609 6.913843 6.011015 4.912795 4.850453 48 H 3.563296 5.176644 4.579734 4.426509 4.754075 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5502382585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5077850858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000005 -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2848 2398. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000047 0.000000788 0.000000655 2 9 0.000000609 0.000001469 0.000001082 3 9 -0.000000242 0.000000278 -0.000000512 4 8 -0.000000102 -0.000000442 -0.000000008 5 7 0.000000550 0.000000176 -0.000000689 6 7 0.000001585 -0.000000708 0.000000672 7 7 0.000001881 -0.000000927 -0.000000248 8 7 -0.000000264 0.000000547 -0.000000291 9 7 -0.000000336 -0.000002704 -0.000001826 10 6 0.000001470 -0.000001218 0.000000231 11 6 0.000001083 -0.000000286 0.000000791 12 6 0.000000630 -0.000001341 0.000000558 13 6 -0.000000311 0.000001383 0.000000216 14 6 -0.000000982 0.000000266 0.000000068 15 6 -0.000000563 0.000001693 0.000000317 16 6 0.000000871 0.000000853 -0.000000025 17 6 -0.000000432 0.000000887 0.000000913 18 6 0.000000083 -0.000000017 -0.000000184 19 6 0.000000251 -0.000002561 -0.000001095 20 6 -0.000000195 -0.000001029 -0.000000165 21 6 0.000000114 -0.000000053 -0.000000658 22 6 0.000001048 -0.000001937 -0.000000503 23 6 -0.000001014 -0.000001243 -0.000001073 24 6 -0.000000306 -0.000001382 -0.000001130 25 6 -0.000000947 -0.000001323 -0.000000628 26 6 -0.000000638 0.000000907 0.000000919 27 6 0.000000012 0.000000299 -0.000000658 28 6 -0.000001660 0.000000178 0.000000459 29 6 -0.000000469 0.000001194 0.000000578 30 6 0.000000157 0.000001266 0.000000405 31 6 -0.000000273 0.000001053 0.000001183 32 1 0.000001352 -0.000001557 -0.000000284 33 1 0.000001116 0.000000232 0.000000745 34 1 -0.000000112 -0.000000310 -0.000000327 35 1 -0.000000228 0.000001471 0.000000491 36 1 0.000000331 0.000000487 0.000000709 37 1 0.000000274 -0.000000405 -0.000000132 38 1 0.000000419 -0.000001518 -0.000000641 39 1 -0.000000802 -0.000001784 -0.000001373 40 1 -0.000000700 -0.000000507 -0.000001059 41 1 -0.000000579 -0.000000030 -0.000000433 42 1 -0.000000515 0.000001291 0.000000539 43 1 0.000000198 0.000001880 0.000001100 44 1 0.000001105 0.000001022 0.000000317 45 1 0.000000636 0.000000052 0.000000584 46 1 -0.000001434 0.000000675 -0.000000218 47 1 -0.000001448 0.000001521 0.000000333 48 1 -0.000001274 0.000001413 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002704 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000891 RMS 0.000000224 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -2.42D-10 DEPred=-3.34D-10 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00229 0.00327 0.00453 0.00522 Eigenvalues --- 0.00788 0.00839 0.01170 0.01367 0.01664 Eigenvalues --- 0.01735 0.01851 0.01879 0.01892 0.01960 Eigenvalues --- 0.02022 0.02118 0.02152 0.02162 0.02164 Eigenvalues --- 0.02188 0.02215 0.02216 0.02243 0.02266 Eigenvalues --- 0.02312 0.02370 0.02436 0.02535 0.02631 Eigenvalues --- 0.02765 0.03072 0.03408 0.04232 0.04615 Eigenvalues --- 0.04750 0.05093 0.05379 0.05505 0.05616 Eigenvalues --- 0.05800 0.05875 0.06336 0.06654 0.07126 Eigenvalues --- 0.07651 0.08191 0.08752 0.09394 0.11584 Eigenvalues --- 0.12929 0.13408 0.14117 0.14886 0.15111 Eigenvalues --- 0.15423 0.15649 0.15864 0.15941 0.15947 Eigenvalues --- 0.16022 0.16074 0.16124 0.16171 0.17477 Eigenvalues --- 0.17829 0.18024 0.19298 0.20176 0.20293 Eigenvalues --- 0.21788 0.21982 0.22277 0.22655 0.22847 Eigenvalues --- 0.23395 0.23636 0.24507 0.24671 0.24767 Eigenvalues --- 0.25066 0.25394 0.25731 0.26994 0.28203 Eigenvalues --- 0.28613 0.29091 0.29889 0.30248 0.31211 Eigenvalues --- 0.31624 0.32470 0.33480 0.33689 0.34261 Eigenvalues --- 0.34534 0.34598 0.34795 0.35189 0.35292 Eigenvalues --- 0.35479 0.35547 0.35568 0.35601 0.35669 Eigenvalues --- 0.35763 0.36006 0.36306 0.37147 0.37248 Eigenvalues --- 0.38096 0.38662 0.39533 0.40296 0.41881 Eigenvalues --- 0.42421 0.43341 0.43976 0.45140 0.45391 Eigenvalues --- 0.46112 0.46410 0.47230 0.47462 0.47916 Eigenvalues --- 0.48314 0.48720 0.49282 0.50028 0.51358 Eigenvalues --- 0.51906 0.53598 0.54312 0.55823 0.58765 Eigenvalues --- 0.63349 0.65873 1.25473 Eigenvalue 1 is 2.42D-06 Eigenvector: D64 D101 D52 D66 D68 1 -0.21375 -0.19917 0.19728 -0.19444 -0.18884 D7 D56 D62 D54 D60 1 0.18750 -0.18552 -0.18333 -0.17683 -0.17464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-3.30949257D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.37881 -0.05683 0.02019 0.01312 1.40233 Iteration 1 RMS(Cart)= 0.00015052 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 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00001 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00001 2.49543 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 -0.00001 -0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.93589 0.00000 0.00000 -0.00004 -0.00005 2.93585 R19 2.06087 0.00000 0.00000 0.00002 0.00002 2.06088 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00002 0.00002 2.95562 R22 2.88414 0.00000 0.00000 -0.00001 -0.00002 2.88413 R23 2.90164 0.00000 0.00000 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06343 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71318 0.00000 0.00000 0.00003 0.00003 2.71321 R33 2.64562 0.00000 0.00000 -0.00002 -0.00002 2.64560 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00001 0.00001 2.04943 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64354 R40 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00001 0.00001 2.63360 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63577 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00001 0.00001 2.61579 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00001 2.11053 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00001 0.00001 1.95827 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90276 0.00000 -0.00001 -0.00001 -0.00002 1.90274 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 -0.00001 1.93028 A19 1.91785 0.00000 0.00001 0.00003 0.00003 1.91789 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 -0.00001 0.00000 1.91468 A22 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91565 0.00000 0.00000 0.00002 0.00002 1.91567 A25 1.90767 0.00000 0.00000 0.00002 0.00002 1.90768 A26 1.92727 0.00000 0.00000 -0.00002 -0.00002 1.92725 A27 1.94335 0.00000 0.00000 0.00001 0.00001 1.94336 A28 1.92683 0.00000 0.00000 -0.00003 -0.00003 1.92680 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00002 0.00002 1.91512 A31 1.90283 0.00000 0.00000 -0.00001 -0.00001 1.90281 A32 1.88968 0.00000 0.00000 0.00000 0.00001 1.88968 A33 1.92179 0.00000 0.00000 0.00001 0.00001 1.92180 A34 1.92641 0.00000 0.00000 0.00000 -0.00001 1.92640 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 -0.00001 -0.00001 1.98455 A40 2.14462 0.00000 0.00000 0.00001 0.00001 2.14463 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00002 0.00002 2.11061 A44 2.24634 0.00000 0.00000 -0.00002 -0.00002 2.24632 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00002 0.00001 2.08170 A47 2.20851 0.00000 0.00000 -0.00001 -0.00001 2.20849 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00001 0.00001 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00001 0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 -0.00001 -0.00001 2.08468 A65 2.09237 0.00000 0.00000 0.00000 0.00001 2.09237 A66 2.09867 0.00000 0.00000 0.00001 0.00001 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00001 0.00001 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00003 0.00004 3.14085 A85 3.14273 0.00000 0.00000 0.00003 0.00003 3.14277 D1 -0.00008 0.00000 0.00001 0.00001 0.00001 -0.00007 D2 3.12823 0.00000 0.00000 -0.00005 -0.00005 3.12818 D3 0.00821 0.00000 -0.00001 -0.00001 -0.00002 0.00820 D4 -3.11211 0.00000 0.00000 0.00002 0.00002 -3.11208 D5 1.24440 0.00000 0.00000 0.00007 0.00007 1.24447 D6 -0.87052 0.00000 0.00000 0.00006 0.00006 -0.87047 D7 -2.97054 0.00000 0.00000 0.00009 0.00009 -2.97046 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00002 0.00002 3.08522 D10 -0.00701 0.00000 0.00001 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00001 0.00000 0.00001 3.14065 D12 -3.07973 0.00000 0.00000 -0.00002 -0.00002 -3.07975 D13 0.06793 0.00000 0.00000 -0.00002 -0.00002 0.06791 D14 -1.59317 0.00000 -0.00002 -0.00001 -0.00003 -1.59320 D15 2.54812 0.00000 -0.00001 0.00001 0.00000 2.54812 D16 0.50355 0.00000 -0.00001 0.00002 0.00001 0.50355 D17 1.47277 0.00000 -0.00001 0.00001 -0.00001 1.47277 D18 -0.66912 0.00000 0.00000 0.00003 0.00002 -0.66910 D19 -2.71370 0.00000 0.00000 0.00003 0.00003 -2.71367 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13201 0.00000 0.00000 0.00001 0.00000 3.13201 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13589 0.00000 0.00001 -0.00001 0.00000 -3.13589 D24 0.00492 0.00000 -0.00001 0.00000 0.00000 0.00491 D25 3.14016 0.00000 -0.00001 0.00000 -0.00001 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00001 0.00006 0.00006 -3.13627 D28 0.01484 0.00000 0.00000 -0.00001 -0.00001 0.01483 D29 -3.13715 0.00000 0.00000 -0.00002 -0.00002 -3.13717 D30 0.94172 0.00000 0.00000 0.00009 0.00009 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0.00001 -0.00001 0.00000 -3.13943 D50 2.04156 0.00000 0.00001 0.00007 0.00008 2.04164 D51 -1.06664 0.00000 0.00001 -0.00001 0.00000 -1.06664 D52 -2.13257 0.00000 0.00001 0.00009 0.00010 -2.13247 D53 1.04241 0.00000 0.00001 0.00001 0.00002 1.04243 D54 1.00485 0.00000 0.00001 -0.00008 -0.00008 1.00477 D55 3.10197 0.00000 0.00001 -0.00008 -0.00008 3.10189 D56 -1.08960 0.00000 0.00000 -0.00009 -0.00009 -1.08968 D57 -1.13365 0.00000 0.00001 -0.00007 -0.00006 -1.13371 D58 0.96347 0.00000 0.00001 -0.00007 -0.00006 0.96341 D59 3.05509 0.00000 0.00000 -0.00008 -0.00007 3.05502 D60 3.08273 0.00000 0.00000 -0.00008 -0.00008 3.08265 D61 -1.10334 0.00000 0.00000 -0.00008 -0.00008 -1.10342 D62 0.98828 0.00000 0.00000 -0.00009 -0.00008 0.98819 D63 2.36778 0.00000 0.00002 -0.00005 -0.00003 2.36775 D64 -0.78838 0.00000 0.00001 -0.00012 -0.00010 -0.78848 D65 -1.76714 0.00000 0.00002 -0.00004 -0.00002 -1.76716 D66 1.35989 0.00000 0.00001 -0.00011 -0.00009 1.35979 D67 0.30780 0.00000 0.00002 -0.00004 -0.00002 0.30778 D68 -2.84836 0.00000 0.00001 -0.00010 -0.00009 -2.84845 D69 -0.01460 0.00000 0.00001 0.00001 0.00002 -0.01458 D70 3.13828 0.00000 0.00001 0.00002 0.00003 3.13831 D71 3.10361 0.00000 0.00000 -0.00002 -0.00002 3.10359 D72 -0.02670 0.00000 0.00000 -0.00001 -0.00001 -0.02671 D73 2.83210 0.00000 0.00003 -0.00006 -0.00003 2.83207 D74 -0.30782 0.00000 0.00003 -0.00005 -0.00002 -0.30784 D75 -0.32130 0.00000 0.00003 -0.00007 -0.00005 -0.32134 D76 2.82197 0.00000 0.00003 -0.00006 -0.00003 2.82194 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02954 0.00000 0.00001 0.00001 0.00002 -0.02953 D79 -0.01189 0.00000 0.00000 -0.00001 -0.00002 -0.01191 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13498 0.00000 -0.00001 0.00000 -0.00001 -3.13499 D82 0.00074 0.00000 0.00000 0.00001 0.00002 0.00076 D83 0.00825 0.00000 0.00000 0.00001 0.00001 0.00826 D84 -3.13921 0.00000 0.00001 0.00002 0.00003 -3.13918 D85 0.00727 0.00000 0.00001 0.00001 0.00001 0.00728 D86 3.13901 0.00000 0.00001 0.00002 0.00002 3.13903 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01648 0.00000 0.00000 0.00001 0.00001 0.01649 D89 3.13891 0.00000 -0.00001 0.00001 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 -0.00001 -0.00001 -3.13069 D93 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14069 D94 0.00185 0.00000 0.00000 -0.00001 -0.00001 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 -0.00002 -0.00002 -3.13578 D99 3.13878 0.00000 0.00001 -0.00001 0.00000 3.13878 D100 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D101 -3.10865 0.00000 0.00001 -0.00010 -0.00010 -3.10875 D102 0.02607 0.00000 0.00000 -0.00006 -0.00006 0.02601 D103 0.00134 0.00000 0.00000 -0.00003 -0.00002 0.00132 D104 3.13607 0.00000 0.00000 0.00001 0.00001 3.13608 D105 -0.02359 0.00000 -0.00001 0.00006 0.00005 -0.02354 D106 3.10730 0.00000 -0.00001 0.00008 0.00007 3.10736 D107 -3.13277 0.00000 0.00000 -0.00002 -0.00003 -3.13280 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13981 0.00000 -0.00001 0.00003 0.00003 3.13984 D110 0.00009 0.00000 0.00000 0.00004 0.00005 0.00014 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13458 0.00000 0.00001 0.00000 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14079 D114 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D115 -0.00105 0.00000 -0.00001 -0.00003 -0.00004 -0.00109 D116 3.13959 0.00000 -0.00001 -0.00002 -0.00003 3.13956 D117 0.00054 0.00000 0.00000 0.00001 0.00001 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13203 0.00000 0.00000 0.00003 0.00003 3.13206 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D123 -0.00868 0.00000 0.00000 0.00004 0.00004 -0.00863 D124 -3.13975 0.00000 0.00001 0.00001 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000820 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-2.230202D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991704 7.926075 6.672936 2 9 0 -2.016663 10.808422 2.836418 3 9 0 2.401807 9.483984 -0.008825 4 8 0 1.073601 8.395299 4.460104 5 7 0 1.118748 11.162901 5.088406 6 7 0 2.141147 10.899974 5.933322 7 7 0 2.716430 12.529927 4.474571 8 7 0 -0.509331 7.358255 6.484888 9 7 0 3.786575 4.284471 11.984479 10 6 0 3.070385 11.744230 5.526015 11 6 0 1.482538 12.129791 4.227219 12 6 0 -0.105869 10.394684 5.141490 13 6 0 -0.065374 9.168656 4.188161 14 6 0 -1.363847 8.315589 4.368392 15 6 0 -1.368201 7.099435 3.431035 16 6 0 -1.496588 7.856901 5.797058 17 6 0 -2.208005 7.237008 8.038267 18 6 0 -0.889359 7.009093 7.764291 19 6 0 2.996838 4.747776 11.272855 20 6 0 0.111140 6.432736 8.681751 21 6 0 -0.107136 6.404021 10.064322 22 6 0 0.833366 5.849526 10.917473 23 6 0 2.017821 5.320420 10.392489 24 6 0 2.251720 5.352325 9.013653 25 6 0 1.301975 5.905622 8.169075 26 6 0 0.056887 9.654422 2.746490 27 6 0 1.182364 9.332402 1.990287 28 6 0 1.304653 9.809316 0.695293 29 6 0 0.340839 10.608563 0.103083 30 6 0 -0.787609 10.936325 0.846282 31 6 0 -0.908061 10.458260 2.139725 32 1 0 4.035924 11.799686 6.008253 33 1 0 0.825483 12.505687 3.456166 34 1 0 0.919320 7.960350 5.317211 35 1 0 -2.220446 8.950666 4.131630 36 1 0 -2.756189 7.023470 8.943644 37 1 0 -1.010001 6.833158 10.484846 38 1 0 0.659233 5.832618 11.987167 39 1 0 3.170896 4.943351 8.610059 40 1 0 1.477277 5.927207 7.099994 41 1 0 1.958757 8.715590 2.422353 42 1 0 0.471842 10.964484 -0.911511 43 1 0 -1.573549 11.558257 0.434792 44 1 0 -0.944897 11.045816 4.893681 45 1 0 -0.215885 10.058929 6.173079 46 1 0 -0.485561 6.482648 3.612163 47 1 0 -2.261761 6.493558 3.598215 48 1 0 -1.360894 7.421124 2.387215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727140 5.419633 0.000000 4 O 4.652258 4.243731 4.787556 0.000000 5 N 5.466589 3.876584 5.517859 2.838384 0.000000 6 N 5.978065 5.185227 6.114089 3.095711 1.352151 7 N 7.655785 5.296158 5.429328 4.449072 2.190466 8 N 2.553421 5.242808 7.427097 2.771441 4.367624 9 N 9.349804 12.646206 13.145032 8.993072 10.098808 10 C 7.255526 5.829899 6.015826 4.042110 2.082866 11 C 6.608449 3.990583 5.078329 3.764027 1.344940 12 C 4.094802 3.022527 5.800307 2.419293 1.446604 13 C 4.035036 2.885060 4.878638 1.403317 2.487890 14 C 2.848256 2.997888 5.891123 2.440476 3.845632 15 C 3.718738 3.811910 5.633088 2.949686 5.044160 16 C 1.734162 4.212759 7.180053 2.946726 4.274553 17 C 1.718466 6.312752 9.542273 4.991376 5.931408 18 C 2.540032 6.323736 8.796488 4.085637 5.333570 19 C 8.192891 11.534301 12.249981 7.963469 9.106507 20 C 3.986607 7.605399 9.491227 4.753976 6.025103 21 C 4.705197 8.676845 10.828170 6.063546 6.993531 22 C 6.079417 9.900342 11.621243 6.945235 7.892491 23 C 6.761645 10.172976 11.210266 6.748306 7.942054 24 C 6.292586 9.281504 9.924628 5.602005 7.103097 25 C 4.975574 7.967938 8.994018 4.472931 6.096153 26 C 5.262895 2.374745 3.622080 2.357026 2.981211 27 C 6.428670 3.623306 2.346587 2.643858 3.599044 28 C 7.598519 4.075999 1.343641 4.028229 4.600673 29 C 7.839933 3.615091 2.350487 4.941570 5.076010 30 C 6.918781 2.342557 3.607337 4.793811 4.656302 31 C 5.594956 1.355358 4.064567 3.683334 3.646806 32 H 8.051970 6.904850 6.651169 4.770951 3.124345 33 H 6.774317 3.367877 4.860212 4.238484 2.133843 34 H 4.139477 4.783915 5.734622 0.973455 3.216901 35 H 2.846552 2.273843 6.228405 3.356646 4.118206 36 H 2.454848 7.222948 10.621006 6.054035 6.856594 37 H 4.433088 8.678395 11.348324 6.563475 7.238771 38 H 6.778861 10.754314 12.659892 7.962143 8.730176 39 H 7.115245 9.728553 9.772104 5.791089 7.436138 40 H 4.914229 7.362877 8.002545 3.636406 5.620278 41 H 6.572507 4.511691 2.587924 2.244664 3.715210 42 H 8.874228 4.501554 2.594511 5.984737 6.037951 43 H 7.356517 2.554683 4.505870 5.763232 5.390815 44 H 4.133757 2.331817 6.137941 3.359697 2.076116 45 H 3.536112 3.864951 6.737865 2.713803 2.043653 46 H 4.211006 4.653856 5.518738 2.609257 5.163126 47 H 3.469701 4.388446 6.610769 3.934986 5.954097 48 H 4.613233 3.479311 4.914705 3.342552 5.238888 6 7 8 9 10 6 N 0.000000 7 N 2.261780 0.000000 8 N 4.457918 6.418185 0.000000 9 N 9.115307 11.204082 7.625513 0.000000 10 C 1.319906 1.359462 5.742001 9.893062 0.000000 11 C 2.203861 1.320523 5.642001 11.270879 2.087292 12 C 2.435446 3.601307 3.344758 9.965557 3.472423 13 C 3.303299 4.372483 2.957973 9.973732 4.272753 14 C 4.627422 5.866906 2.475125 10.039001 5.723468 15 C 5.746395 6.874840 3.182871 10.375796 6.757522 16 C 4.744678 6.429281 1.302473 8.885845 6.003501 17 C 6.063269 8.060085 2.305034 7.760480 7.381589 18 C 5.260738 7.369095 1.379567 6.862792 6.565894 19 C 8.190993 10.337174 6.483243 1.159631 9.054388 20 C 5.624145 7.852619 2.463286 5.388123 6.850384 21 C 6.506422 8.760397 3.726214 4.831199 7.694849 22 C 7.215197 9.470199 4.871027 3.508467 8.295758 23 C 7.143585 9.353437 5.080218 2.595402 8.127471 24 C 6.346422 8.505127 4.247565 3.510256 7.327365 25 C 5.535915 7.715663 2.868354 4.833081 6.648487 26 C 4.006424 4.281116 4.423642 11.317569 4.601545 27 C 4.350181 4.330034 5.192353 11.495538 4.677917 28 C 5.415367 4.865982 6.543519 12.811306 5.495232 29 C 6.108823 5.333384 7.212124 13.893697 6.176435 30 C 5.870001 5.289834 6.683854 13.756081 6.118556 31 C 4.887142 4.783330 5.352519 12.532935 5.380400 32 H 2.098875 2.150929 6.372820 9.604993 1.080692 33 H 3.231963 2.147886 6.119718 12.210183 3.147010 34 H 3.242505 4.982035 1.940884 8.135460 4.357571 35 H 5.105819 6.107492 3.316852 10.932744 6.143386 36 H 6.933485 8.957859 3.347527 7.717289 8.241039 37 H 6.869141 9.080906 4.065225 5.634878 8.084440 38 H 8.032634 10.272541 5.828223 3.489560 9.083353 39 H 6.611101 8.652452 4.887962 3.492835 7.468158 40 H 5.150753 7.212784 2.524453 5.647091 6.233230 41 H 4.139047 4.397140 4.943481 10.696261 4.476728 42 H 7.045742 6.041413 8.286997 14.896865 6.985855 43 H 6.668293 5.972259 7.441521 14.664043 6.893566 44 H 3.259722 3.972852 4.039773 10.880350 4.124332 45 H 2.514048 4.193952 2.734406 9.117918 3.749467 46 H 5.639162 6.896816 3.003299 9.652917 6.632633 47 H 6.652430 7.873254 3.485913 10.573167 7.727726 48 H 6.077957 6.861595 4.185694 11.333248 6.941004 11 12 13 14 15 11 C 0.000000 12 C 2.523792 0.000000 13 C 3.341539 1.553583 0.000000 14 C 4.761300 2.550064 1.564046 0.000000 15 C 5.836532 3.921454 2.559741 1.535476 0.000000 16 C 5.440328 2.967189 2.521432 1.506354 2.487630 17 C 7.216892 4.772967 4.810971 3.917132 4.685167 18 C 6.660204 4.353753 4.258094 3.669360 4.360568 19 C 10.316406 8.894268 8.894616 8.911592 9.277823 20 C 7.360708 5.317667 5.263911 4.932118 5.495722 21 C 8.329663 6.337166 6.494168 6.138163 6.787812 22 C 9.199057 7.409630 7.556983 7.334826 7.902906 23 C 9.201338 7.604684 7.592253 7.529705 7.943040 24 C 8.332805 6.780654 6.574091 6.590274 6.879088 25 C 7.369608 5.594639 5.325853 5.230654 5.568129 26 C 3.217528 2.512070 1.526215 2.538016 3.004570 27 C 3.594351 3.566240 2.532650 3.629392 3.683379 28 C 4.229745 4.701158 3.806251 4.779515 4.687418 29 C 4.541598 5.062691 4.350426 5.133863 5.129334 30 C 4.243661 4.382574 3.848953 4.427817 4.662592 31 C 3.587006 3.107756 2.563063 3.125018 3.627797 32 H 3.130628 4.458672 5.201509 6.632165 7.611766 33 H 1.080528 2.857283 3.530612 4.814795 5.834419 34 H 4.346209 2.647239 1.924676 2.497860 3.087327 35 H 4.881400 2.752533 2.166806 1.092309 2.155043 36 H 8.141621 5.731113 5.870002 4.953900 5.685169 37 H 8.568837 6.484858 6.781969 6.303477 7.067917 38 H 10.027413 8.262030 8.513442 8.264608 8.883846 39 H 8.585148 7.244667 6.919524 7.065948 7.216259 40 H 6.835562 5.128396 4.622286 4.608471 4.788750 41 H 3.891156 3.804700 2.724051 3.871274 3.833803 42 H 5.365258 6.107147 5.433255 6.185772 6.097710 43 H 4.903959 5.065667 4.698145 5.102164 5.375940 44 H 2.740732 1.090573 2.189760 2.811688 4.229946 45 H 3.310511 1.090418 2.180629 2.759339 4.195861 46 H 6.011816 4.217468 2.779023 2.168627 1.091920 47 H 6.795774 4.716816 3.511168 2.172376 1.092467 48 H 5.800195 4.243015 2.824119 2.173738 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.431749 0.000000 18 C 2.226547 1.365956 0.000000 19 C 7.735754 6.614320 5.703166 0.000000 20 C 3.596455 2.537590 1.474761 4.228494 0.000000 21 C 4.717095 3.035197 2.503623 3.719994 1.399990 22 C 5.973014 4.411901 3.775571 2.453723 2.420784 23 C 6.316866 5.203199 4.267404 1.435771 2.792723 24 C 5.537978 4.938882 3.764594 2.454521 2.420646 25 C 4.155227 3.756283 2.486654 3.721104 1.399562 26 C 3.866565 6.243119 5.750780 10.267297 6.753483 27 C 4.883174 7.243158 6.559643 10.510813 7.370975 28 C 6.138964 8.536674 7.913638 11.847679 8.752672 29 C 6.585524 8.990614 8.553577 12.890576 9.543786 30 C 5.873303 8.211402 7.955649 12.701716 9.082105 31 C 4.526535 6.845372 6.597942 11.457396 7.748659 32 H 6.796973 7.995351 7.091675 8.861443 7.166287 33 H 5.699386 7.612928 7.191187 11.224998 8.043492 34 H 2.465272 4.208032 3.188167 7.078588 3.782445 35 H 2.119892 4.265980 4.328708 9.791906 5.699111 36 H 3.490302 1.079728 2.208197 6.610697 2.939240 37 H 4.822880 2.753916 2.728906 4.585252 2.160659 38 H 6.860229 5.078108 4.649185 2.674232 3.403869 39 H 6.179575 5.875405 4.633388 2.675636 3.403750 40 H 3.776935 4.022095 2.685654 4.594877 2.150313 41 H 4.905648 7.147489 6.289690 9.754617 6.914129 42 H 7.650927 10.058538 9.631590 13.909775 10.615909 43 H 6.516122 8.768612 8.653586 13.591714 9.855023 44 H 3.360004 5.098125 4.953647 9.792673 6.061782 45 H 2.574979 3.925647 3.505285 8.033533 4.421499 46 H 2.772096 4.808979 4.204803 8.592036 5.104828 47 H 2.697981 4.502185 4.416497 9.465765 5.610409 48 H 3.440253 5.717157 5.413415 10.251400 6.539494 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407764 1.399461 0.000000 24 C 2.788221 2.425585 1.398899 0.000000 25 C 2.413702 2.788625 2.408001 1.386169 0.000000 26 C 8.008912 9.046829 9.005006 7.912184 6.708813 27 C 8.684945 9.588893 9.348315 8.143231 7.066439 28 C 10.068162 10.972466 10.709548 9.484557 8.431859 29 C 10.821513 11.825483 11.689680 10.520350 9.386249 30 C 10.294517 11.398771 11.425362 10.350098 9.126754 31 C 8.937426 10.065876 10.152157 9.127194 7.871711 32 H 7.920217 8.352318 8.079304 7.333776 6.847161 33 H 9.042557 9.998782 10.057947 9.170082 8.124003 34 H 5.100083 5.985474 5.825323 4.716012 3.535741 35 H 6.793255 8.061668 8.386891 7.535414 6.162849 36 H 2.942298 4.261344 5.271688 5.279846 4.279981 37 H 1.084511 2.133706 3.385943 3.872480 3.401228 38 H 2.147360 1.083907 2.156641 3.407122 3.872502 39 H 3.872200 3.407250 2.156113 1.083989 2.147858 40 H 3.394844 3.872183 3.391299 2.142975 1.083574 41 H 8.246876 9.035922 8.663356 7.405580 6.430560 42 H 11.899662 12.892570 12.728941 11.540068 10.427764 43 H 11.020180 12.176594 12.286752 11.258025 10.002002 44 H 6.998831 8.151670 8.473178 7.720646 6.496017 45 H 5.339658 6.428785 6.726539 6.025783 4.851584 46 H 6.463726 7.450367 7.320555 6.160068 4.928864 47 H 6.816228 7.972836 8.115000 7.141491 5.825688 48 H 7.845023 8.947066 8.939412 7.825637 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405893 1.385428 0.000000 29 C 2.824645 2.428640 1.385080 0.000000 30 C 2.442794 2.786057 2.381283 1.390385 0.000000 31 C 1.394791 2.379025 2.720958 2.393795 1.384214 32 H 5.574404 5.511293 6.296742 7.067069 7.117430 33 H 3.037119 3.513675 3.888758 3.882928 3.446224 34 H 3.197229 3.608343 4.992923 5.876632 5.635533 35 H 2.756833 4.038587 4.997200 5.053513 4.097484 36 H 7.296576 8.318206 9.606595 10.029955 9.206140 37 H 8.305415 9.121963 10.490495 11.129216 10.477946 38 H 10.017940 10.604705 11.989041 12.811811 12.339388 39 H 8.140803 8.187760 9.476497 10.605305 10.576471 40 H 5.904459 6.147474 7.491379 8.494901 8.326457 41 H 2.145595 1.081630 2.146351 3.402942 3.867582 42 H 3.907611 3.404257 2.147046 1.083163 2.162602 43 H 3.409818 3.868986 3.377973 2.162599 1.083432 44 H 2.747721 3.986317 4.920962 4.979371 4.051933 45 H 3.461148 4.469754 5.690385 6.120204 5.428762 46 H 3.332235 3.678798 4.772810 5.479028 5.251340 47 H 4.011562 4.744098 5.669261 5.993559 5.429957 48 H 2.669607 3.206040 3.958687 4.274684 3.880691 31 32 33 34 35 31 C 0.000000 32 H 6.419340 0.000000 33 H 2.988336 4.161552 0.000000 34 H 4.435683 4.993121 4.912472 0.000000 35 H 2.821858 7.126064 4.729917 3.499208 0.000000 36 H 7.842619 8.806904 8.543740 5.247679 5.211198 37 H 9.099055 8.376613 9.216774 5.630035 6.805319 38 H 10.992047 9.096997 10.832150 7.005941 8.928843 39 H 9.429598 7.384239 9.447354 5.001473 8.073503 40 H 7.129133 6.498044 7.548425 2.761033 5.623668 41 H 3.366811 5.165748 4.088755 3.167178 4.521352 42 H 3.386803 7.828370 4.645102 6.929793 6.061118 43 H 2.135337 7.911254 3.972616 6.557235 4.569969 44 H 2.816177 5.159376 2.707751 3.629708 2.568541 45 H 4.111754 4.597313 3.801669 2.534805 3.068228 46 H 4.260524 7.379429 6.166050 2.657910 3.061174 47 H 4.436052 8.580449 6.759952 3.902013 2.514680 48 H 3.080666 7.836413 5.636993 3.751668 2.474128 36 37 38 39 40 36 H 0.000000 37 H 2.336812 0.000000 38 H 4.727184 2.458535 0.000000 39 H 6.290350 4.956419 4.301639 0.000000 40 H 4.745849 4.297037 4.956068 2.473179 0.000000 41 H 8.223213 8.795503 10.074024 7.347569 5.466921 42 H 11.093956 12.212316 13.883338 11.584439 9.516789 43 H 9.714087 11.119699 13.085321 11.536972 9.243439 44 H 5.988510 7.000846 8.948084 8.245683 6.077409 45 H 4.831478 5.443119 7.240936 6.601386 4.560384 46 H 5.820046 6.901570 8.477841 6.381072 4.040571 47 H 5.394337 7.007703 8.907500 7.552184 5.153990 48 H 6.715039 8.126528 9.937975 8.087043 5.700639 41 42 43 44 45 41 H 0.000000 42 H 4.287551 0.000000 43 H 4.950589 2.519668 0.000000 44 H 4.468626 5.976121 4.532051 0.000000 45 H 4.538897 7.175265 6.084338 1.772643 0.000000 46 H 3.518006 6.439496 6.086149 4.761909 4.406905 47 H 4.912520 6.913711 6.010994 4.912781 4.850505 48 H 3.563279 5.176477 4.579633 4.426490 4.754138 46 47 48 46 H 0.000000 47 H 1.776289 0.000000 48 H 1.774103 1.771571 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322635 0.0729757 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5478434448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5053902068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000206 0.000022 -0.000014 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000449 0.000002552 0.000000345 2 9 0.000001332 0.000002227 0.000000505 3 9 -0.000002752 0.000001397 0.000001007 4 8 0.000000944 -0.000000786 -0.000001114 5 7 0.000003235 -0.000002469 0.000004957 6 7 -0.000003716 -0.000004452 0.000002190 7 7 -0.000000120 -0.000002232 0.000000322 8 7 0.000007112 -0.000003021 0.000003791 9 7 0.000003827 -0.000003897 0.000003427 10 6 0.000002985 0.000003162 -0.000005042 11 6 0.000004131 0.000004965 -0.000002073 12 6 -0.000004973 0.000011957 0.000002255 13 6 -0.000000660 -0.000010360 -0.000003495 14 6 0.000000147 0.000010796 0.000000749 15 6 -0.000007354 0.000001676 -0.000000857 16 6 -0.000009246 -0.000005575 0.000001769 17 6 0.000000803 -0.000000801 -0.000001218 18 6 -0.000003180 0.000002302 -0.000001073 19 6 -0.000011349 0.000002143 -0.000015078 20 6 0.000001874 0.000002163 -0.000006993 21 6 -0.000002097 -0.000001923 0.000007861 22 6 0.000000669 -0.000002404 0.000000284 23 6 0.000004447 -0.000003708 0.000002212 24 6 0.000003313 -0.000004184 0.000006573 25 6 -0.000000366 0.000000287 -0.000004996 26 6 0.000002127 -0.000001811 -0.000004604 27 6 -0.000003594 -0.000001696 0.000003252 28 6 0.000006108 0.000001003 -0.000002128 29 6 0.000000698 0.000000424 -0.000001939 30 6 -0.000004646 0.000002903 0.000007132 31 6 -0.000002935 0.000003809 -0.000004693 32 1 0.000001114 -0.000002010 0.000000283 33 1 0.000002769 -0.000000262 0.000002026 34 1 0.000000946 -0.000000417 -0.000000077 35 1 0.000001919 0.000000639 0.000001886 36 1 -0.000001344 0.000001975 -0.000000034 37 1 0.000002460 -0.000001134 -0.000000541 38 1 0.000001023 -0.000000801 -0.000001682 39 1 -0.000001461 -0.000001152 -0.000001345 40 1 -0.000000775 -0.000001801 0.000000150 41 1 -0.000000510 -0.000000524 -0.000000068 42 1 -0.000000620 0.000001231 -0.000000131 43 1 -0.000000042 0.000001269 0.000001170 44 1 0.000004599 -0.000002331 0.000003003 45 1 0.000000333 -0.000001554 -0.000000574 46 1 0.000002950 -0.000002008 0.000001270 47 1 0.000001448 0.000003568 -0.000000514 48 1 -0.000001124 0.000000864 0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015078 RMS 0.000003646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011421 RMS 0.000001900 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= 2.17D-09 DEPred=-2.23D-10 R=-9.72D+00 Trust test=-9.72D+00 RLast= 4.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00213 0.00365 0.00428 0.00753 Eigenvalues --- 0.00809 0.00856 0.01004 0.01392 0.01678 Eigenvalues --- 0.01708 0.01839 0.01879 0.01952 0.02008 Eigenvalues --- 0.02096 0.02142 0.02148 0.02161 0.02167 Eigenvalues --- 0.02204 0.02211 0.02233 0.02248 0.02260 Eigenvalues --- 0.02302 0.02370 0.02413 0.02519 0.02571 Eigenvalues --- 0.02707 0.03260 0.03452 0.04545 0.04621 Eigenvalues --- 0.04857 0.05186 0.05243 0.05476 0.05567 Eigenvalues --- 0.05731 0.05817 0.06296 0.06536 0.07413 Eigenvalues --- 0.07599 0.08100 0.08761 0.09529 0.11419 Eigenvalues --- 0.13062 0.14393 0.14719 0.14928 0.15179 Eigenvalues --- 0.15644 0.15711 0.15883 0.15939 0.15950 Eigenvalues --- 0.16025 0.16071 0.16107 0.16505 0.17618 Eigenvalues --- 0.18593 0.19256 0.19402 0.20422 0.20896 Eigenvalues --- 0.21938 0.21966 0.22550 0.22694 0.22915 Eigenvalues --- 0.23621 0.23708 0.24534 0.24715 0.24995 Eigenvalues --- 0.25107 0.25465 0.25851 0.27046 0.28134 Eigenvalues --- 0.28575 0.29119 0.29822 0.30295 0.31641 Eigenvalues --- 0.32424 0.33461 0.33748 0.34218 0.34404 Eigenvalues --- 0.34560 0.34711 0.34949 0.35234 0.35332 Eigenvalues --- 0.35484 0.35531 0.35567 0.35612 0.35668 Eigenvalues --- 0.35822 0.36006 0.36236 0.36873 0.37628 Eigenvalues --- 0.37919 0.38799 0.40211 0.40419 0.42076 Eigenvalues --- 0.42920 0.43676 0.43891 0.44892 0.45676 Eigenvalues --- 0.46306 0.46810 0.47400 0.47493 0.47784 Eigenvalues --- 0.48310 0.48625 0.49148 0.49668 0.50915 Eigenvalues --- 0.52174 0.53339 0.53890 0.55846 0.59161 Eigenvalues --- 0.63257 0.66325 1.25734 Eigenvalue 1 is 2.07D-06 Eigenvector: D76 D65 D75 D67 D63 1 -0.30458 0.30117 -0.29918 0.28606 0.28565 D74 D73 D66 D68 D64 1 -0.28017 -0.27478 0.24266 0.22755 0.22714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.64959730D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04378 0.67848 0.13669 0.13136 0.00970 Iteration 1 RMS(Cart)= 0.00014964 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 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 -0.00001 0.00000 -0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49426 0.00000 0.00001 0.00000 0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00001 0.00001 0.00000 0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00001 0.00001 0.00000 0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 -0.00001 0.00000 -0.00001 2.04190 R18 2.93585 0.00001 0.00005 0.00000 0.00004 2.93589 R19 2.06088 -0.00001 -0.00002 0.00000 -0.00002 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95562 0.00000 -0.00002 0.00000 -0.00002 2.95560 R22 2.88413 0.00000 0.00002 0.00000 0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00001 0.00000 0.00001 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06343 0.00001 0.00001 0.00000 0.00001 2.06344 R27 2.06446 0.00000 -0.00001 0.00000 -0.00001 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00000 0.00001 2.78690 R32 2.71321 -0.00001 -0.00003 0.00000 -0.00003 2.71319 R33 2.64560 0.00001 0.00002 0.00000 0.00002 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61840 0.00000 -0.00001 0.00000 0.00000 2.61839 R36 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64354 0.00000 -0.00001 0.00000 -0.00001 2.64352 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 -0.00001 0.00000 -0.00001 2.63360 R44 2.63577 0.00000 0.00001 0.00000 0.00001 2.63578 R45 2.61808 0.00000 0.00001 0.00000 0.00001 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61579 0.00000 -0.00001 0.00000 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95827 0.00000 -0.00001 0.00000 -0.00001 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 -0.00001 0.00000 -0.00001 2.12247 A11 2.15088 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95465 0.00000 0.00000 0.00000 0.00001 1.95466 A16 1.90274 0.00000 0.00002 0.00000 0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00001 0.00000 0.00001 1.93029 A19 1.91789 0.00000 -0.00003 0.00000 -0.00003 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 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0.00096 D123 -0.00863 0.00000 -0.00004 0.00000 -0.00004 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000780 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-2.473190D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991754 7.925968 6.672887 2 9 0 -2.016734 10.808375 2.836410 3 9 0 2.401850 9.484270 -0.008813 4 8 0 1.073550 8.395187 4.459985 5 7 0 1.118792 11.162739 5.088447 6 7 0 2.141131 10.899715 5.933399 7 7 0 2.716611 12.529644 4.474696 8 7 0 -0.509358 7.358213 6.484860 9 7 0 3.786671 4.284818 11.984550 10 6 0 3.070458 11.743904 5.526139 11 6 0 1.482698 12.129617 4.227287 12 6 0 -0.105876 10.394601 5.141454 13 6 0 -0.065420 9.168567 4.188092 14 6 0 -1.363903 8.315542 4.368358 15 6 0 -1.368307 7.099394 3.430991 16 6 0 -1.496638 7.856813 5.797018 17 6 0 -2.208041 7.236947 8.038232 18 6 0 -0.889385 7.009072 7.764268 19 6 0 2.996915 4.748029 11.272881 20 6 0 0.111147 6.432784 8.681741 21 6 0 -0.107146 6.404054 10.064320 22 6 0 0.833381 5.849624 10.917482 23 6 0 2.017875 5.320593 10.392513 24 6 0 2.251791 5.352504 9.013686 25 6 0 1.302022 5.905738 8.169085 26 6 0 0.056821 9.654382 2.746428 27 6 0 1.182322 9.332443 1.990232 28 6 0 1.304657 9.809493 0.695288 29 6 0 0.340834 10.608759 0.103114 30 6 0 -0.787650 10.936434 0.846310 31 6 0 -0.908126 10.458262 2.139704 32 1 0 4.035978 11.799273 6.008426 33 1 0 0.825708 12.505577 3.456214 34 1 0 0.919319 7.960273 5.317117 35 1 0 -2.220487 8.950645 4.131631 36 1 0 -2.756235 7.023438 8.943611 37 1 0 -1.010040 6.833135 10.484830 38 1 0 0.659246 5.832720 11.987174 39 1 0 3.170997 4.943590 8.610105 40 1 0 1.477337 5.927310 7.100007 41 1 0 1.958717 8.715615 2.422274 42 1 0 0.471858 10.964771 -0.911446 43 1 0 -1.573594 11.558378 0.434846 44 1 0 -0.944855 11.045779 4.893642 45 1 0 -0.215950 10.058805 6.173024 46 1 0 -0.485709 6.482544 3.612159 47 1 0 -2.261911 6.493580 3.598128 48 1 0 -1.360929 7.421087 2.387175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652290 4.243740 4.787550 0.000000 5 N 5.466601 3.876696 5.517749 2.838372 0.000000 6 N 5.978004 5.185319 6.114029 3.095697 1.352148 7 N 7.655803 5.296348 5.429110 4.449000 2.190467 8 N 2.553428 5.242803 7.427183 2.771468 4.367524 9 N 9.349801 12.646136 13.145067 8.993066 10.098495 10 C 7.255487 5.830041 6.015702 4.042058 2.082865 11 C 6.608506 3.990770 5.078115 3.763977 1.344945 12 C 4.094842 3.022551 5.800228 2.419318 1.446603 13 C 4.035058 2.885072 4.878637 1.403316 2.487915 14 C 2.848249 2.997877 5.891218 2.440475 3.845625 15 C 3.718696 3.811892 5.633291 2.949673 5.044164 16 C 1.734157 4.212769 7.180147 2.946757 4.274541 17 C 1.718465 6.312737 9.542353 4.991414 5.931349 18 C 2.540033 6.323718 8.796569 4.085673 5.333455 19 C 8.192887 11.534232 12.250008 7.963457 9.106211 20 C 3.986613 7.605365 9.491292 4.753996 6.024914 21 C 4.705210 8.676823 10.828241 6.063599 6.993377 22 C 6.079428 9.900307 11.621302 6.945275 7.892294 23 C 6.761655 10.172930 11.210318 6.748316 7.941797 24 C 6.292600 9.281464 9.924692 5.601997 7.102818 25 C 4.975585 7.967899 8.994083 4.472916 6.095897 26 C 5.262919 2.374748 3.622078 2.357029 2.981271 27 C 6.428713 3.623307 2.346590 2.643853 3.599022 28 C 7.598586 4.076004 1.343637 4.028227 4.600616 29 C 7.839989 3.615090 2.350487 4.941568 5.075988 30 C 6.918814 2.342551 3.607344 4.793814 4.656335 31 C 5.594977 1.355356 4.064570 3.683343 3.646885 32 H 8.051895 6.904990 6.651073 4.770896 3.124341 33 H 6.774424 3.368105 4.859932 4.238430 2.133845 34 H 4.139539 4.783931 5.734632 0.973454 3.216810 35 H 2.846542 2.273823 6.228486 3.356640 4.118209 36 H 2.454835 7.222915 10.621084 6.054077 6.856525 37 H 4.433101 8.678381 11.348395 6.563545 7.238670 38 H 6.778874 10.754278 12.659945 7.962190 8.729990 39 H 7.115258 9.728505 9.772160 5.791054 7.435821 40 H 4.914249 7.362851 8.002625 3.636369 5.620022 41 H 6.572551 4.511692 2.587931 2.244651 3.715154 42 H 8.874291 4.501552 2.594513 5.984736 6.037916 43 H 7.356544 2.554679 4.505875 5.763236 5.390869 44 H 4.133852 2.331842 6.137818 3.359711 2.076119 45 H 3.536092 3.864928 6.737810 2.713842 2.043652 46 H 4.210914 4.653884 5.519039 2.609272 5.163146 47 H 3.469662 4.388368 6.610969 3.934998 5.954095 48 H 4.613223 3.479312 4.914874 3.342469 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457739 6.418048 0.000000 9 N 9.114882 11.203575 7.625497 0.000000 10 C 1.319911 1.359459 5.741821 9.892522 0.000000 11 C 2.203863 1.320520 5.641916 11.270505 2.087289 12 C 2.435438 3.601307 3.344725 9.965406 3.472420 13 C 3.303307 4.372491 2.957974 9.973684 4.272758 14 C 4.627372 5.866904 2.475138 10.039000 5.723432 15 C 5.746359 6.874844 3.182907 10.375885 6.757496 16 C 4.744599 6.429258 1.302479 8.885834 6.003434 17 C 6.063126 8.060002 2.305037 7.760480 7.381452 18 C 5.260533 7.368936 1.379568 6.862786 6.565685 19 C 8.190584 10.336703 6.483221 1.159634 9.053878 20 C 5.623850 7.852349 2.463277 5.388114 6.850062 21 C 6.506169 8.760158 3.726222 4.831175 7.694560 22 C 7.214895 9.469885 4.871029 3.508442 8.295398 23 C 7.143213 9.353032 5.080212 2.595390 8.127020 24 C 6.346019 8.504695 4.247561 3.510248 7.326882 25 C 5.535539 7.715291 2.868343 4.833077 6.648060 26 C 4.006493 4.281182 4.423667 11.317548 4.601619 27 C 4.350198 4.329977 5.192402 11.495544 4.677910 28 C 5.415356 4.865877 6.543590 12.811317 5.495190 29 C 6.108842 5.333370 7.212180 13.893686 6.176455 30 C 5.870058 5.289929 6.683888 13.756045 6.118644 31 C 4.887225 4.783464 5.352541 12.532897 5.380515 32 H 2.098875 2.150930 6.372604 9.604334 1.080692 33 H 3.231962 2.147882 6.119678 12.209860 3.147005 34 H 3.242367 4.981875 1.940932 8.135437 4.357402 35 H 5.105777 6.107525 3.316850 10.932713 6.143375 36 H 6.933332 8.957765 3.347534 7.717315 8.240890 37 H 6.868950 9.080741 4.065237 5.634848 8.084227 38 H 8.032348 10.272238 5.828227 3.489526 9.083007 39 H 6.610658 8.651954 4.887953 3.492837 7.467612 40 H 5.150379 7.212411 2.524449 5.647084 6.232805 41 H 4.139029 4.397005 4.943535 10.696284 4.476659 42 H 7.045751 6.041379 8.287061 14.896860 6.985862 43 H 6.668366 5.972403 7.441549 14.663995 6.893685 44 H 3.259715 3.972871 4.039775 10.880207 4.124339 45 H 2.514037 4.193957 2.734324 9.117770 3.749466 46 H 5.639135 6.896828 3.003292 9.652987 6.632612 47 H 6.652390 7.873253 3.486008 10.573365 7.727696 48 H 6.077909 6.861591 4.185707 11.333294 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761324 2.550057 1.564035 0.000000 15 C 5.836562 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967213 2.521454 1.506360 2.487617 17 C 7.216861 4.772965 4.810984 3.917131 4.685162 18 C 6.660105 4.353716 4.258096 3.669365 4.360598 19 C 10.316060 8.894126 8.894565 8.911583 9.277894 20 C 7.360518 5.317586 5.263893 4.932122 5.495774 21 C 8.329504 6.337119 6.494177 6.138176 6.787863 22 C 9.198839 7.409555 7.556978 7.334837 7.902968 23 C 9.201045 7.604570 7.592224 7.529714 7.943120 24 C 8.332490 6.780524 6.574053 6.590289 6.879187 25 C 7.369334 5.594516 5.325811 5.230663 5.568214 26 C 3.217585 2.512080 1.526222 2.538033 3.004593 27 C 3.594277 3.566207 2.532647 3.629440 3.683476 28 C 4.229621 4.701101 3.806255 4.779597 4.687584 29 C 4.541549 5.062636 4.350429 5.133934 5.129480 30 C 4.243721 4.382541 3.848957 4.427862 4.662683 31 C 3.587125 3.107758 2.563075 3.125040 3.627834 32 H 3.130626 4.458666 5.201509 6.632112 7.611723 33 H 1.080525 2.857290 3.530636 4.814852 5.834480 34 H 4.346096 2.647231 1.924678 2.497892 3.087364 35 H 4.881454 2.752514 2.166793 1.092306 2.155049 36 H 8.141580 5.731102 5.870011 4.953893 5.685164 37 H 8.568740 6.484845 6.781996 6.303490 7.067949 38 H 10.027205 8.261964 8.513442 8.264617 8.883901 39 H 8.584779 7.244512 6.919468 7.065961 7.216370 40 H 6.835288 5.128272 4.622239 4.608493 4.788857 41 H 3.891025 3.804665 2.724043 3.871318 3.833897 42 H 5.365188 6.107084 5.433258 6.185852 6.097877 43 H 4.904063 5.065642 4.698152 5.102202 5.376017 44 H 2.740757 1.090565 2.189779 2.811711 4.229966 45 H 3.310523 1.090418 2.180628 2.759272 4.195805 46 H 6.011858 4.217488 2.779039 2.168627 1.091927 47 H 6.795796 4.716810 3.511151 2.172376 1.092462 48 H 5.800214 4.242993 2.824062 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035211 2.503634 3.719977 1.400000 22 C 5.973018 4.411915 3.775579 2.453711 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537981 4.938900 3.764604 2.454498 2.420651 25 C 4.155224 3.756299 2.486661 3.721089 1.399563 26 C 3.866600 6.243140 5.750800 10.267271 6.753488 27 C 4.883230 7.243202 6.559689 10.510812 7.371006 28 C 6.139045 8.536737 7.913701 11.847684 8.752718 29 C 6.585594 8.990660 8.553623 12.890562 9.543813 30 C 5.873350 8.211423 7.955669 12.701680 9.082108 31 C 4.526569 6.845384 6.597953 11.457356 7.748654 32 H 6.796876 7.995168 7.091418 8.860823 7.165900 33 H 5.699445 7.612949 7.191136 11.224703 8.043354 34 H 2.465331 4.208093 3.188219 7.078562 3.782468 35 H 2.119892 4.265964 4.328694 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822891 2.753927 2.728914 4.585234 2.160664 38 H 6.860234 5.078123 4.649193 2.674223 3.403876 39 H 6.179575 5.875421 4.633396 2.675617 3.403750 40 H 3.776942 4.022117 2.685670 4.594856 2.150317 41 H 4.905703 7.147539 6.289744 9.754631 6.914171 42 H 7.651005 10.058592 9.631643 13.909767 10.615944 43 H 6.516164 8.768624 8.653598 13.591666 9.855016 44 H 3.360069 5.098165 4.953643 9.792543 6.061729 45 H 2.574940 3.925597 3.505203 8.033391 4.421389 46 H 2.772039 4.808917 4.204783 8.592082 5.104839 47 H 2.697993 4.502224 4.416592 9.465940 5.610546 48 H 3.440248 5.717163 5.413432 10.251429 6.539519 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046842 9.005003 7.912179 6.708805 27 C 8.684992 9.588930 9.348337 8.143254 7.066460 28 C 10.068216 10.972507 10.709579 9.484596 8.431901 29 C 10.821546 11.825502 11.689691 10.520373 9.386275 30 C 10.294526 11.398767 11.425350 10.350097 9.126755 31 C 8.937433 10.065871 10.152141 9.127183 7.871700 32 H 7.919858 8.351873 8.078753 7.333195 6.846657 33 H 9.042448 9.998614 10.057709 9.169824 8.123786 34 H 5.100136 5.985508 5.825322 4.715990 3.535717 35 H 6.793242 8.061651 8.386873 7.535407 6.162837 36 H 2.942328 4.261379 5.271729 5.279891 4.280022 37 H 1.084508 2.133702 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246937 9.035974 8.663393 7.405614 6.430590 42 H 11.899698 12.892593 12.728959 11.540102 10.427800 43 H 11.020177 12.176578 12.286730 11.258016 10.001997 44 H 6.998806 8.151614 8.473082 7.720537 6.495922 45 H 5.339591 6.428700 6.726419 6.025643 4.851439 46 H 6.463734 7.450391 7.320606 6.160145 4.928921 47 H 6.816353 7.972983 8.115179 7.141696 5.825875 48 H 7.845055 8.947101 8.939453 7.825690 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786061 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574484 5.511305 6.296727 7.067115 7.117536 33 H 3.037153 3.513554 3.888570 3.882822 3.446264 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038622 4.997271 5.053578 4.097525 36 H 7.296590 8.318245 9.606653 10.029992 9.206147 37 H 8.305450 9.122017 10.490552 11.129251 10.477957 38 H 10.017954 10.604740 11.989077 12.811823 12.339378 39 H 8.140784 8.187770 9.476527 10.605322 10.576464 40 H 5.904454 6.147500 7.491434 8.494946 8.326477 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986251 4.920862 4.979271 4.051859 45 H 3.461145 4.469733 5.690342 6.120152 5.428716 46 H 3.332324 3.678980 4.773064 5.479253 5.251497 47 H 4.011556 4.744176 5.669406 5.993671 5.430000 48 H 2.669585 3.206083 3.958827 4.274831 3.880796 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988458 4.161548 0.000000 34 H 4.435702 4.992934 4.912383 0.000000 35 H 2.821874 7.126036 4.730014 3.499228 0.000000 36 H 7.842618 8.806706 8.543751 5.247743 5.211171 37 H 9.099069 8.376337 9.216724 5.630109 6.805305 38 H 10.992040 9.096565 10.831990 7.005982 8.928823 39 H 9.429578 7.383584 9.447043 5.001420 8.073495 40 H 7.129134 6.497549 7.548208 2.760981 5.623674 41 H 3.366816 5.165698 4.088589 3.167176 4.521381 42 H 3.386801 7.828408 4.644970 6.929807 6.061192 43 H 2.135332 7.911391 3.972720 6.557251 4.570006 44 H 2.816149 5.159379 2.707785 3.629714 2.568557 45 H 4.111732 4.597305 3.801684 2.534807 3.068139 46 H 4.260621 7.379387 6.166122 2.657945 3.061181 47 H 4.436038 8.580403 6.760003 3.902094 2.514659 48 H 3.080698 7.836362 5.637044 3.751641 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727218 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795570 10.074076 7.347588 5.466951 42 H 11.093999 12.212352 13.883352 11.584468 9.516847 43 H 9.714082 11.119698 13.085297 11.536959 9.243455 44 H 5.988537 7.000858 8.948035 8.245548 6.077317 45 H 4.831423 5.443087 7.240863 6.601227 4.560237 46 H 5.819985 6.901554 8.477858 6.381171 4.040658 47 H 5.394376 7.007792 8.907637 7.552408 5.154202 48 H 6.715046 8.126551 9.938008 8.087101 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468563 5.976009 4.531989 0.000000 45 H 4.538883 7.175205 6.084291 1.772637 0.000000 46 H 3.518188 6.439743 6.086287 4.761946 4.406863 47 H 4.912613 6.913848 6.011015 4.912790 4.850451 48 H 3.563297 5.176650 4.579737 4.426498 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506123576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081591536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000198 -0.000022 0.000013 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= 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 2.70D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2210 1159. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000001272 0.000000585 2 9 0.000000387 0.000001394 0.000000939 3 9 -0.000000843 0.000000154 -0.000000402 4 8 -0.000000077 -0.000000131 -0.000000289 5 7 0.000001248 -0.000000307 0.000000223 6 7 0.000001046 -0.000000919 0.000000021 7 7 0.000001601 -0.000000660 0.000000514 8 7 -0.000000442 -0.000000038 0.000000011 9 7 -0.000000272 -0.000002748 -0.000001743 10 6 0.000001226 -0.000001165 -0.000000167 11 6 0.000001153 -0.000000365 0.000000326 12 6 0.000000626 0.000000303 0.000000604 13 6 0.000000032 0.000000547 0.000000473 14 6 -0.000000414 0.000000824 0.000000343 15 6 -0.000001174 0.000001148 0.000000102 16 6 -0.000000205 0.000000906 0.000000520 17 6 0.000000122 0.000000516 0.000000289 18 6 0.000000001 0.000000217 -0.000000068 19 6 -0.000000365 -0.000002321 -0.000001407 20 6 -0.000000232 -0.000000514 -0.000000194 21 6 0.000000165 -0.000000795 -0.000000253 22 6 0.000000267 -0.000001320 -0.000000610 23 6 -0.000000064 -0.000001616 -0.000001035 24 6 -0.000000521 -0.000001461 -0.000001220 25 6 -0.000000103 -0.000001135 -0.000000783 26 6 -0.000000134 0.000000686 0.000000333 27 6 -0.000000391 0.000000256 -0.000000177 28 6 -0.000000576 0.000000467 0.000000312 29 6 -0.000000590 0.000001142 0.000000318 30 6 -0.000000053 0.000001433 0.000000734 31 6 -0.000000059 0.000001381 0.000000823 32 1 0.000001517 -0.000001713 -0.000000248 33 1 0.000001178 0.000000214 0.000000571 34 1 -0.000000420 -0.000000150 -0.000000324 35 1 -0.000000236 0.000001389 0.000000670 36 1 0.000000247 0.000000576 0.000000446 37 1 0.000000552 -0.000000441 0.000000003 38 1 0.000000413 -0.000001427 -0.000000602 39 1 -0.000000771 -0.000001854 -0.000001442 40 1 -0.000000698 -0.000000852 -0.000000781 41 1 -0.000000693 -0.000000092 -0.000000351 42 1 -0.000000539 0.000001215 0.000000436 43 1 0.000000067 0.000001826 0.000001081 44 1 0.000001066 0.000000623 0.000000863 45 1 0.000000728 0.000000046 0.000000455 46 1 -0.000001279 0.000000696 -0.000000218 47 1 -0.000001251 0.000001513 0.000000213 48 1 -0.000001217 0.000001280 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002748 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 0.000000317 RMS 0.000000067 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= -2.14D-09 DEPred=-2.47D-09 R= 8.67D-01 Trust test= 8.67D-01 RLast= 5.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00084 0.00183 0.00265 0.00309 Eigenvalues --- 0.00485 0.00668 0.00901 0.00988 0.01093 Eigenvalues --- 0.01364 0.01397 0.01708 0.01793 0.01890 Eigenvalues --- 0.01937 0.01984 0.02093 0.02148 0.02152 Eigenvalues --- 0.02176 0.02191 0.02223 0.02228 0.02237 Eigenvalues --- 0.02269 0.02287 0.02348 0.02442 0.02542 Eigenvalues --- 0.02652 0.02859 0.03107 0.03639 0.04258 Eigenvalues --- 0.04664 0.04693 0.05069 0.05255 0.05264 Eigenvalues --- 0.05417 0.05603 0.06037 0.06145 0.06845 Eigenvalues --- 0.07717 0.08038 0.08334 0.09618 0.11003 Eigenvalues --- 0.12180 0.12818 0.14320 0.14429 0.14496 Eigenvalues --- 0.15302 0.15483 0.15817 0.15879 0.15923 Eigenvalues --- 0.15948 0.16038 0.16071 0.16198 0.16844 Eigenvalues --- 0.17147 0.18407 0.18631 0.19650 0.20689 Eigenvalues --- 0.21479 0.21835 0.22056 0.22260 0.22525 Eigenvalues --- 0.23052 0.23236 0.23974 0.24343 0.24777 Eigenvalues --- 0.24844 0.25120 0.25275 0.26698 0.26966 Eigenvalues --- 0.28629 0.28696 0.29929 0.30255 0.31241 Eigenvalues --- 0.31794 0.32411 0.32646 0.33385 0.34183 Eigenvalues --- 0.34478 0.34572 0.34698 0.34960 0.35136 Eigenvalues --- 0.35329 0.35495 0.35508 0.35550 0.35645 Eigenvalues --- 0.35680 0.35745 0.36047 0.36135 0.36513 Eigenvalues --- 0.38068 0.38770 0.39702 0.40021 0.41535 Eigenvalues --- 0.41764 0.42977 0.43968 0.44014 0.45201 Eigenvalues --- 0.45647 0.46423 0.46802 0.47820 0.48135 Eigenvalues --- 0.48176 0.48612 0.49658 0.49743 0.51101 Eigenvalues --- 0.52389 0.53240 0.55075 0.55939 0.58570 Eigenvalues --- 0.62221 0.63905 1.24368 Eigenvalue 1 is 8.27D-07 Eigenvector: D18 D17 D19 D64 D66 1 -0.35989 -0.33740 -0.33721 -0.17763 -0.17656 D68 D32 D31 D63 D13 1 -0.16957 -0.16603 -0.16399 -0.16293 0.16287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-2.95204247D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.09533 0.01422 -0.06112 -0.03688 -0.01155 Iteration 1 RMS(Cart)= 0.00006477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00001 0.00001 2.73370 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56901 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 -0.00001 -0.00001 2.19138 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06086 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00002 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 0.00000 0.00002 0.00002 2.71320 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64461 R38 2.04828 0.00000 0.00000 0.00001 0.00001 2.04829 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 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-0.00004 -0.02363 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00006 -0.00006 -3.13283 D108 -0.00189 0.00000 0.00000 -0.00002 -0.00002 -0.00191 D109 3.13981 0.00000 0.00000 -0.00002 -0.00002 3.13979 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D118 3.14122 0.00000 0.00000 0.00003 0.00003 3.14125 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D121 3.13203 0.00000 0.00000 0.00004 0.00004 3.13207 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00868 0.00000 0.00000 0.00003 0.00003 -0.00865 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.691801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991791 7.925910 6.672854 2 9 0 -2.016688 10.808397 2.836433 3 9 0 2.401839 9.484170 -0.008824 4 8 0 1.073536 8.395109 4.459953 5 7 0 1.118813 11.162689 5.088453 6 7 0 2.141171 10.899646 5.933379 7 7 0 2.716563 12.529702 4.474781 8 7 0 -0.509387 7.358197 6.484849 9 7 0 3.786702 4.284841 11.984500 10 6 0 3.070467 11.743888 5.526146 11 6 0 1.482645 12.129678 4.227390 12 6 0 -0.105857 10.394542 5.141469 13 6 0 -0.065422 9.168524 4.188087 14 6 0 -1.363932 8.315536 4.368343 15 6 0 -1.368369 7.099410 3.430947 16 6 0 -1.496671 7.856779 5.796998 17 6 0 -2.208071 7.236910 8.038212 18 6 0 -0.889407 7.009064 7.764257 19 6 0 2.996955 4.748108 11.272863 20 6 0 0.111139 6.432799 8.681736 21 6 0 -0.107146 6.404083 10.064322 22 6 0 0.833401 5.849685 10.917477 23 6 0 2.017909 5.320684 10.392495 24 6 0 2.251823 5.352592 9.013665 25 6 0 1.302027 5.905783 8.169071 26 6 0 0.056840 9.654351 2.746438 27 6 0 1.182317 9.332356 1.990227 28 6 0 1.304664 9.809429 0.695292 29 6 0 0.340883 10.608764 0.103142 30 6 0 -0.787584 10.936478 0.846349 31 6 0 -0.908077 10.458287 2.139732 32 1 0 4.036000 11.799246 6.008406 33 1 0 0.825622 12.505686 3.456369 34 1 0 0.919293 7.960203 5.317085 35 1 0 -2.220506 8.950671 4.131635 36 1 0 -2.756261 7.023398 8.943591 37 1 0 -1.010043 6.833150 10.484838 38 1 0 0.659274 5.832774 11.987174 39 1 0 3.171038 4.943695 8.610080 40 1 0 1.477342 5.927355 7.099993 41 1 0 1.958685 8.715482 2.422251 42 1 0 0.471910 10.964794 -0.911411 43 1 0 -1.573504 11.558456 0.434892 44 1 0 -0.944811 11.045751 4.893663 45 1 0 -0.215934 10.058714 6.173031 46 1 0 -0.485800 6.482521 3.612134 47 1 0 -2.261997 6.493626 3.598065 48 1 0 -1.360960 7.421095 2.387126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896702 0.000000 3 F 8.727213 5.419636 0.000000 4 O 4.652307 4.243732 4.787527 0.000000 5 N 5.466639 3.876660 5.517773 2.838408 0.000000 6 N 5.978063 5.185287 6.114024 3.095728 1.352149 7 N 7.655830 5.296295 5.429275 4.449113 2.190461 8 N 2.553424 5.242784 7.427166 2.771468 4.367507 9 N 9.349809 12.646077 13.144987 8.993018 10.098410 10 C 7.255540 5.829996 6.015753 4.042131 2.082863 11 C 6.608521 3.990724 5.078301 3.764102 1.344943 12 C 4.094863 3.022539 5.800244 2.419331 1.446609 13 C 4.035070 2.885064 4.878634 1.403320 2.487925 14 C 2.848246 2.997865 5.891208 2.440487 3.845629 15 C 3.718677 3.811870 5.633257 2.949676 5.044169 16 C 1.734154 4.212768 7.180136 2.946769 4.274556 17 C 1.718470 6.312738 9.542339 4.991423 5.931356 18 C 2.540037 6.323698 8.796547 4.085669 5.333430 19 C 8.192898 11.534170 12.249935 7.963410 9.106108 20 C 3.986623 7.605333 9.491260 4.753980 6.024861 21 C 4.705230 8.676792 10.828214 6.063592 6.993324 22 C 6.079443 9.900259 11.621254 6.945248 7.892211 23 C 6.761658 10.172859 11.210239 6.748258 7.941679 24 C 6.292602 9.281390 9.924603 5.601925 7.102691 25 C 4.975585 7.967843 8.994020 4.472864 6.095805 26 C 5.262928 2.374751 3.622078 2.357010 2.981259 27 C 6.428707 3.623313 2.346590 2.643825 3.599050 28 C 7.598580 4.076003 1.343639 4.028200 4.600622 29 C 7.839996 3.615089 2.350487 4.941543 5.075957 30 C 6.918830 2.342548 3.607346 4.793793 4.656283 31 C 5.594997 1.355355 4.064572 3.683330 3.646838 32 H 8.051961 6.904943 6.651099 4.770959 3.124339 33 H 6.774420 3.368061 4.860204 4.238571 2.133846 34 H 4.139549 4.783914 5.734607 0.973452 3.216831 35 H 2.846544 2.273816 6.228490 3.356658 4.118201 36 H 2.454842 7.222920 10.621070 6.054085 6.856531 37 H 4.433133 8.678366 11.348383 6.563555 7.238640 38 H 6.778900 10.754240 12.659905 7.962175 8.729921 39 H 7.115259 9.728424 9.772056 5.790970 7.435682 40 H 4.914246 7.362796 8.002556 3.636300 5.619925 41 H 6.572539 4.511699 2.587932 2.244629 3.715218 42 H 8.874295 4.501545 2.594520 5.984712 6.037881 43 H 7.356569 2.554681 4.505874 5.763219 5.390811 44 H 4.133891 2.331835 6.137832 3.359722 2.076094 45 H 3.536108 3.864923 6.737816 2.713844 2.043678 46 H 4.210863 4.653873 5.519030 2.609276 5.163165 47 H 3.469635 4.388338 6.610928 3.935005 5.954098 48 H 4.613232 3.479321 4.914826 3.342467 5.238891 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457739 6.418067 0.000000 9 N 9.114795 11.203518 7.625487 0.000000 10 C 1.319914 1.359456 5.741842 9.892457 0.000000 11 C 2.203869 1.320520 5.641928 11.270444 2.087291 12 C 2.435444 3.601310 3.344682 9.965317 3.472426 13 C 3.303314 4.372545 2.957956 9.973629 4.272787 14 C 4.627387 5.866937 2.475146 10.038993 5.723460 15 C 5.746376 6.874905 3.182945 10.375925 6.757537 16 C 4.744632 6.429292 1.302479 8.885828 6.003475 17 C 6.063156 8.060006 2.305032 7.760489 7.381483 18 C 5.260527 7.368929 1.379563 6.862786 6.565691 19 C 8.190475 10.336621 6.483215 1.159631 9.053789 20 C 5.623808 7.852320 2.463276 5.388110 6.850039 21 C 6.506129 8.760109 3.726226 4.831182 7.694529 22 C 7.214819 9.469808 4.871024 3.508456 8.295333 23 C 7.143090 9.352935 5.080195 2.595396 8.126917 24 C 6.345881 8.504608 4.247545 3.510243 7.326775 25 C 5.535445 7.715244 2.868332 4.833069 6.647999 26 C 4.006469 4.281230 4.423648 11.317478 4.601618 27 C 4.350201 4.330120 5.192379 11.495465 4.677962 28 C 5.415337 4.865992 6.543569 12.811237 5.495212 29 C 6.108790 5.333393 7.212166 13.893608 6.176416 30 C 5.869995 5.289889 6.683874 13.755972 6.118576 31 C 4.887174 4.783432 5.352528 12.532830 5.380463 32 H 2.098877 2.150927 6.372634 9.604277 1.080691 33 H 3.231968 2.147882 6.119688 12.209804 3.147006 34 H 3.242396 4.981965 1.940931 8.135400 4.357468 35 H 5.105782 6.107524 3.316854 10.932703 6.143380 36 H 6.933363 8.957759 3.347528 7.717330 8.240917 37 H 6.868939 9.080698 4.065248 5.634858 8.084215 38 H 8.032288 10.272163 5.828230 3.489543 9.082951 39 H 6.610500 8.651864 4.887940 3.492827 7.467489 40 H 5.150275 7.212377 2.524441 5.647071 6.232744 41 H 4.139069 4.397218 4.943512 10.696207 4.476770 42 H 7.045695 6.041395 8.287047 14.896782 6.985816 43 H 6.668299 5.972327 7.441539 14.663926 6.893600 44 H 3.259700 3.972812 4.039742 10.880123 4.124305 45 H 2.514070 4.193968 2.734253 9.117669 3.749494 46 H 5.639162 6.896932 3.003308 9.653009 6.632681 47 H 6.652412 7.873302 3.486065 10.573447 7.727737 48 H 6.077923 6.861659 4.185746 11.333318 6.941004 11 12 13 14 15 11 C 0.000000 12 C 2.523802 0.000000 13 C 3.341630 1.553606 0.000000 14 C 4.761360 2.550047 1.564036 0.000000 15 C 5.836626 3.921443 2.559719 1.535478 0.000000 16 C 5.440373 2.967207 2.521456 1.506364 2.487622 17 C 7.216851 4.772952 4.810981 3.917135 4.685178 18 C 6.660087 4.353669 4.258076 3.669371 4.360635 19 C 10.315978 8.894024 8.894509 8.911582 9.277948 20 C 7.360480 5.317517 5.263862 4.932129 5.495826 21 C 8.329445 6.337054 6.494152 6.138188 6.787917 22 C 9.198756 7.409468 7.556935 7.334839 7.903020 23 C 9.200948 7.604452 7.592155 7.529701 7.943166 24 C 8.332404 6.780399 6.573976 6.590276 6.879236 25 C 7.369284 5.594414 5.325751 5.230658 5.568265 26 C 3.217667 2.512076 1.526214 2.538030 3.004580 27 C 3.594455 3.566225 2.532644 3.629428 3.683439 28 C 4.229770 4.701108 3.806247 4.779584 4.687550 29 C 4.541610 5.062628 4.350420 5.133929 5.129464 30 C 4.243713 4.382522 3.848947 4.427861 4.662677 31 C 3.587118 3.107739 2.563067 3.125042 3.627831 32 H 3.130628 4.458672 5.201532 6.632142 7.611765 33 H 1.080525 2.857297 3.530726 4.814893 5.834558 34 H 4.346185 2.647221 1.924666 2.497897 3.087374 35 H 4.881453 2.752502 2.166802 1.092311 2.155056 36 H 8.141559 5.731090 5.870008 4.953897 5.685179 37 H 8.568685 6.484802 6.781987 6.303509 7.068003 38 H 10.027123 8.261891 8.513411 8.264627 8.883958 39 H 8.584696 7.244380 6.919384 7.065947 7.216422 40 H 6.835254 5.128167 4.622174 4.608488 4.788912 41 H 3.891256 3.804697 2.724047 3.871307 3.833855 42 H 5.365241 6.107074 5.433248 6.185845 6.097860 43 H 4.904017 5.065624 4.698144 5.102203 5.376013 44 H 2.740687 1.090561 2.189782 2.811707 4.229958 45 H 3.310526 1.090421 2.180618 2.759251 4.195785 46 H 6.011963 4.217479 2.779037 2.168620 1.091928 47 H 6.795842 4.716797 3.511145 2.172373 1.092461 48 H 5.800295 4.243003 2.824073 2.173765 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365958 0.000000 19 C 7.735736 6.614332 5.703161 0.000000 20 C 3.596455 2.537608 1.474768 4.228481 0.000000 21 C 4.717114 3.035228 2.503644 3.719982 1.400006 22 C 5.973020 4.411928 3.775582 2.453719 2.420789 23 C 6.316854 5.203218 4.267405 1.435765 2.792717 24 C 5.537969 4.938908 3.764604 2.454506 2.420651 25 C 4.155217 3.756303 2.486661 3.721091 1.399566 26 C 3.866598 6.243134 5.750778 10.267202 6.753452 27 C 4.883217 7.243187 6.559661 10.510736 7.370967 28 C 6.139032 8.536723 7.913676 11.847609 8.752681 29 C 6.585592 8.990656 8.553604 12.890488 9.543781 30 C 5.873352 8.211424 7.955652 12.701608 9.082077 31 C 4.526574 6.845387 6.597937 11.457290 7.748624 32 H 6.796924 7.995214 7.091438 8.860738 7.165890 33 H 5.699467 7.612922 7.191111 11.224629 8.043314 34 H 2.465338 4.208098 3.188215 7.078526 3.782453 35 H 2.119899 4.265968 4.328696 9.791863 5.699094 36 H 3.490292 1.079727 2.208207 6.610744 2.939278 37 H 4.822911 2.753956 2.728930 4.585239 2.160673 38 H 6.860246 5.078146 4.649204 2.674227 3.403880 39 H 6.179563 5.875430 4.633398 2.675626 3.403755 40 H 3.776933 4.022121 2.685673 4.594855 2.150325 41 H 4.905687 7.147520 6.289715 9.754558 6.914132 42 H 7.651000 10.058587 9.631625 13.909693 10.615912 43 H 6.516171 8.768632 8.653586 13.591599 9.854990 44 H 3.360074 5.098164 4.953607 9.792447 6.061671 45 H 2.574918 3.925569 3.505130 8.033273 4.421294 46 H 2.772017 4.808897 4.204792 8.592121 5.104868 47 H 2.698003 4.502253 4.416655 9.466041 5.610632 48 H 3.440271 5.717193 5.413471 10.251468 6.539566 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407760 1.399467 0.000000 24 C 2.788234 2.425598 1.398895 0.000000 25 C 2.413721 2.788637 2.407995 1.386171 0.000000 26 C 8.008906 9.046791 9.004924 7.912093 6.708741 27 C 8.684959 9.588876 9.348253 8.143159 7.066388 28 C 10.068184 10.972454 10.709496 9.484505 8.431834 29 C 10.821515 11.825450 11.689611 10.520288 9.386215 30 C 10.294495 11.398714 11.425272 10.350015 9.126698 31 C 8.937404 10.065822 10.152066 9.127104 7.871644 32 H 7.919842 8.351820 8.078657 7.333091 6.846604 33 H 9.042382 9.998528 10.057617 9.169751 8.123745 34 H 5.100132 5.985487 5.825273 4.715928 3.535668 35 H 6.793245 8.061645 8.386855 7.535391 6.162830 36 H 2.942346 4.261396 5.271741 5.279906 4.280028 37 H 1.084507 2.133698 3.385938 3.872489 3.401243 38 H 2.147359 1.083909 2.156647 3.407132 3.872515 39 H 3.872214 3.407264 2.156115 1.083990 2.147861 40 H 3.394867 3.872193 3.391288 2.142969 1.083572 41 H 8.246907 9.035924 8.663311 7.405518 6.430517 42 H 11.899668 12.892541 12.728879 11.540018 10.427743 43 H 11.020149 12.176529 12.286656 11.257940 10.001945 44 H 6.998748 8.151532 8.472972 7.720423 6.495833 45 H 5.339505 6.428593 6.726282 6.025497 4.851311 46 H 6.463766 7.450424 7.320637 6.160183 4.928958 47 H 6.816442 7.973076 8.115273 7.141796 5.825969 48 H 7.845107 8.947147 8.939486 7.825722 6.543589 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405891 1.385433 0.000000 29 C 2.824641 2.428646 1.385082 0.000000 30 C 2.442793 2.786068 2.381294 1.390393 0.000000 31 C 1.394801 2.379038 2.720965 2.393793 1.384205 32 H 5.574471 5.511336 6.296726 7.067057 7.117455 33 H 3.037291 3.513805 3.888809 3.882965 3.446310 34 H 3.197216 3.608319 4.992907 5.876618 5.635523 35 H 2.756854 4.038628 4.997273 5.053587 4.097535 36 H 7.296586 8.318230 9.606639 10.029989 9.206151 37 H 8.305436 9.122001 10.490535 11.129235 10.477941 38 H 10.017914 10.604697 11.989033 12.811779 12.339334 39 H 8.140689 8.187662 9.476423 10.605224 10.576373 40 H 5.904386 6.147420 7.491362 8.494884 8.326419 41 H 2.145597 1.081630 2.146357 3.402950 3.867594 42 H 3.907607 3.404267 2.147054 1.083163 2.162602 43 H 3.409821 3.868997 3.377981 2.162603 1.083431 44 H 2.747704 3.986269 4.920870 4.979263 4.051841 45 H 3.461135 4.469738 5.690342 6.120143 5.428701 46 H 3.332326 3.678961 4.773054 5.479262 5.251511 47 H 4.011540 4.744136 5.669365 5.993649 5.429987 48 H 2.669588 3.206043 3.958787 4.274821 3.880808 31 32 33 34 35 31 C 0.000000 32 H 6.419401 0.000000 33 H 2.988493 4.161548 0.000000 34 H 4.435682 4.992999 4.912479 0.000000 35 H 2.821888 7.126045 4.730012 3.499236 0.000000 36 H 7.842623 8.806750 8.543710 5.247747 5.211175 37 H 9.099055 8.376342 9.216654 5.630121 6.805315 38 H 10.992000 9.096523 10.831900 7.005973 8.928825 39 H 9.429491 7.383458 9.446980 5.001349 8.073480 40 H 7.129078 6.497492 7.548190 2.760915 5.623670 41 H 3.366825 5.165787 4.088872 3.167151 4.521387 42 H 3.386796 7.828340 4.645100 6.929782 6.061196 43 H 2.135332 7.911295 3.972704 6.557230 4.570017 44 H 2.816132 5.159350 2.707704 3.629708 2.568549 45 H 4.111717 4.597336 3.801679 2.534785 3.068121 46 H 4.260633 7.379456 6.166247 2.657948 3.061184 47 H 4.436030 8.580450 6.760054 3.902112 2.514654 48 H 3.080721 7.836394 5.637153 3.751646 2.474213 36 37 38 39 40 36 H 0.000000 37 H 2.336860 0.000000 38 H 4.727246 2.458533 0.000000 39 H 6.290411 4.956430 4.301649 0.000000 40 H 4.745899 4.297061 4.956079 2.473168 0.000000 41 H 8.223244 8.795558 10.074038 7.347476 5.466865 42 H 11.093996 12.212336 13.883307 11.584373 9.516789 43 H 9.714094 11.119686 13.085257 11.536873 9.243404 44 H 5.988538 7.000821 8.947967 8.245426 6.077227 45 H 4.831398 5.443028 7.240775 6.601077 4.560107 46 H 5.819963 6.901582 8.477893 6.381216 4.040705 47 H 5.394405 7.007875 8.907732 7.552513 5.154300 48 H 6.715077 8.126608 9.938059 8.087130 5.700730 41 42 43 44 45 41 H 0.000000 42 H 4.287563 0.000000 43 H 4.950601 2.519660 0.000000 44 H 4.468593 5.975997 4.531971 0.000000 45 H 4.538898 7.175195 6.084280 1.772649 0.000000 46 H 3.518159 6.439754 6.086302 4.761940 4.406833 47 H 4.912569 6.913824 6.011005 4.912778 4.850430 48 H 3.563245 5.176636 4.579754 4.426516 4.754072 46 47 48 46 H 0.000000 47 H 1.776287 0.000000 48 H 1.774111 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322617 0.0729782 0.0655163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506948190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082417584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000061 -0.000028 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3585 3396. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000051 0.000000211 0.000003921 2 9 0.000000701 0.000003403 0.000002238 3 9 -0.000001946 -0.000000195 -0.000000029 4 8 -0.000004781 0.000001437 0.000002871 5 7 -0.000005466 -0.000000968 0.000011040 6 7 0.000004269 -0.000002148 -0.000007428 7 7 0.000001558 0.000003852 0.000000997 8 7 0.000001851 0.000002113 -0.000004336 9 7 0.000005720 -0.000004182 0.000004362 10 6 -0.000000451 -0.000002280 0.000002744 11 6 0.000005234 -0.000007044 -0.000004104 12 6 0.000006361 0.000002237 0.000000022 13 6 0.000001898 0.000001490 -0.000000543 14 6 -0.000001261 0.000000434 -0.000001470 15 6 -0.000000973 -0.000001793 0.000000737 16 6 0.000000553 0.000001388 -0.000000455 17 6 0.000000100 0.000001807 -0.000000882 18 6 -0.000001573 -0.000003052 0.000002622 19 6 -0.000010161 0.000001097 -0.000012261 20 6 -0.000000623 0.000001442 -0.000000327 21 6 0.000000069 -0.000000127 -0.000006479 22 6 0.000006321 -0.000004332 -0.000000183 23 6 0.000001807 -0.000003484 0.000004329 24 6 -0.000000185 -0.000003872 0.000004549 25 6 -0.000002613 0.000001748 -0.000001160 26 6 -0.000002909 0.000003178 -0.000004499 27 6 -0.000002901 0.000003928 0.000000084 28 6 0.000001153 0.000002145 -0.000001401 29 6 -0.000001730 0.000000156 0.000002260 30 6 0.000000729 0.000001485 -0.000001586 31 6 0.000001838 -0.000003376 0.000000802 32 1 0.000001802 -0.000001577 -0.000000047 33 1 0.000000879 -0.000000012 0.000000645 34 1 0.000000988 -0.000001922 0.000001990 35 1 0.000003373 -0.000000610 0.000001436 36 1 -0.000000409 0.000000499 0.000000734 37 1 -0.000000100 -0.000000540 -0.000000794 38 1 0.000001093 -0.000001232 -0.000002871 39 1 -0.000002201 -0.000000843 -0.000000444 40 1 -0.000002134 -0.000000692 -0.000000650 41 1 -0.000000709 -0.000000167 -0.000000371 42 1 0.000000519 0.000001055 -0.000000108 43 1 0.000000115 0.000002079 0.000001521 44 1 -0.000003190 -0.000001335 0.000001400 45 1 0.000001948 0.000003615 -0.000001066 46 1 -0.000001550 0.000000863 -0.000001252 47 1 -0.000001978 0.000001105 0.000000313 48 1 -0.000000984 0.000003016 0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012261 RMS 0.000002969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008319 RMS 0.000001656 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= 2.08D-09 DEPred=-3.69D-11 R=-5.64D+01 Trust test=-5.64D+01 RLast= 3.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00090 0.00196 0.00291 0.00376 Eigenvalues --- 0.00671 0.00745 0.00840 0.00962 0.01257 Eigenvalues --- 0.01492 0.01712 0.01789 0.01886 0.01949 Eigenvalues --- 0.02073 0.02092 0.02145 0.02152 0.02167 Eigenvalues --- 0.02188 0.02207 0.02216 0.02235 0.02254 Eigenvalues --- 0.02287 0.02298 0.02342 0.02434 0.02559 Eigenvalues --- 0.02633 0.02958 0.03100 0.04368 0.04661 Eigenvalues --- 0.04828 0.04966 0.05138 0.05291 0.05374 Eigenvalues --- 0.05576 0.05634 0.06005 0.06333 0.06719 Eigenvalues --- 0.07603 0.08063 0.08491 0.09487 0.11712 Eigenvalues --- 0.12735 0.13212 0.14457 0.14732 0.15055 Eigenvalues --- 0.15259 0.15644 0.15771 0.15893 0.15946 Eigenvalues --- 0.15996 0.16049 0.16080 0.16187 0.16873 Eigenvalues --- 0.17417 0.18070 0.18464 0.18995 0.20713 Eigenvalues --- 0.21761 0.21899 0.22097 0.22388 0.22578 Eigenvalues --- 0.23057 0.23437 0.24000 0.24331 0.24734 Eigenvalues --- 0.24838 0.25125 0.25901 0.26764 0.27642 Eigenvalues --- 0.28356 0.29092 0.29591 0.30092 0.31574 Eigenvalues --- 0.32091 0.33120 0.33792 0.33980 0.34060 Eigenvalues --- 0.34551 0.34642 0.34951 0.35030 0.35078 Eigenvalues --- 0.35308 0.35490 0.35500 0.35533 0.35602 Eigenvalues --- 0.35680 0.35743 0.36186 0.36486 0.37093 Eigenvalues --- 0.37406 0.39025 0.39549 0.40044 0.41038 Eigenvalues --- 0.41684 0.42648 0.43425 0.44008 0.44182 Eigenvalues --- 0.45748 0.46502 0.47029 0.47326 0.47996 Eigenvalues --- 0.48224 0.48430 0.48745 0.49616 0.50339 Eigenvalues --- 0.51750 0.53083 0.54353 0.55896 0.58152 Eigenvalues --- 0.62128 0.64628 1.26037 Eigenvalue 1 is 8.67D-07 Eigenvector: D19 D18 D65 D67 D63 1 -0.29334 -0.29010 -0.28851 -0.27694 -0.27394 D17 D66 D68 D64 D7 1 -0.26755 -0.24310 -0.23152 -0.22853 0.20184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.35360273D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01600 0.97963 0.02286 0.10864 -0.12713 Iteration 1 RMS(Cart)= 0.00018247 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 3.27708 0.00000 0.00001 0.00000 0.00000 3.27708 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 -0.00001 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73370 0.00000 -0.00001 0.00000 -0.00001 2.73369 R10 2.49428 0.00000 -0.00001 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00001 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60701 R15 2.19138 0.00001 0.00001 0.00000 0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06086 0.00000 0.00001 0.00000 0.00000 2.06086 R20 2.06060 0.00000 -0.00001 0.00000 -0.00001 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88413 0.00001 0.00001 0.00001 0.00002 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84662 0.00000 -0.00001 0.00001 0.00000 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71320 -0.00001 -0.00002 -0.00001 -0.00002 2.71318 R33 2.64563 -0.00001 -0.00001 0.00000 -0.00001 2.64562 R34 2.64480 0.00000 -0.00001 0.00001 0.00000 2.64480 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64461 -0.00001 -0.00001 0.00000 -0.00001 2.64460 R38 2.04829 0.00000 -0.00001 0.00000 -0.00001 2.04828 R39 2.64353 0.00000 0.00000 0.00000 -0.00001 2.64352 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 -0.00001 0.00001 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86315 0.00000 0.00002 0.00001 0.00003 1.86318 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00001 0.00001 2.25785 A6 1.78761 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78548 0.00000 0.00000 0.00000 -0.00001 1.78547 A8 1.95826 0.00000 -0.00001 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00001 0.00000 0.00001 1.92905 A13 2.14426 0.00000 -0.00001 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95467 0.00000 -0.00001 -0.00001 -0.00002 1.95465 A16 1.90272 0.00000 0.00004 0.00001 0.00005 1.90277 A17 1.85841 0.00000 -0.00002 0.00000 -0.00003 1.85839 A18 1.93029 0.00000 -0.00001 0.00001 0.00000 1.93029 A19 1.91784 0.00000 0.00002 0.00000 0.00001 1.91785 A20 1.89780 0.00000 -0.00002 0.00000 -0.00002 1.89778 A21 1.91470 0.00000 -0.00001 -0.00001 -0.00002 1.91468 A22 1.92936 0.00000 -0.00001 0.00001 0.00000 1.92936 A23 1.86859 0.00000 0.00002 0.00000 0.00002 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90767 0.00000 0.00000 0.00001 0.00000 1.90768 A26 1.92728 0.00000 0.00000 -0.00001 -0.00001 1.92727 A27 1.94334 0.00000 0.00001 -0.00001 0.00000 1.94334 A28 1.92683 0.00000 0.00000 -0.00001 -0.00001 1.92682 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91510 0.00000 0.00000 0.00001 0.00000 1.91510 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92850 0.00000 -0.00003 0.00001 -0.00002 1.92848 A36 1.89917 0.00000 0.00001 0.00000 0.00001 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14461 0.00000 0.00001 0.00002 0.00003 2.14464 A41 2.15394 0.00000 -0.00001 -0.00002 -0.00003 2.15391 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11060 0.00000 0.00000 0.00000 -0.00001 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00001 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09041 A50 2.07909 0.00000 -0.00001 0.00000 -0.00001 2.07909 A51 2.10650 0.00000 0.00001 0.00000 0.00001 2.10650 A52 2.09973 0.00000 -0.00001 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 -0.00001 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09195 0.00000 0.00001 0.00000 0.00001 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09747 0.00000 -0.00001 0.00000 -0.00001 2.09746 A60 2.08873 0.00000 0.00001 0.00000 0.00001 2.08874 A61 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A62 2.09986 0.00000 0.00000 0.00000 -0.00001 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08470 0.00000 -0.00001 0.00000 -0.00001 2.08469 A65 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00001 0.00000 0.00001 2.13997 A68 2.04410 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00001 0.00000 0.00001 2.09316 A70 2.08829 0.00000 -0.00001 0.00000 -0.00001 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 -0.00001 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11926 0.00000 0.00001 0.00000 0.00001 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 -0.00001 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14084 0.00000 -0.00002 0.00001 -0.00001 3.14083 A85 3.14279 0.00000 -0.00005 0.00002 -0.00003 3.14276 D1 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D2 3.12826 0.00000 -0.00003 0.00001 -0.00001 3.12824 D3 0.00821 0.00000 0.00000 0.00001 0.00001 0.00822 D4 -3.11211 0.00000 0.00000 0.00001 0.00002 -3.11209 D5 1.24438 0.00000 0.00002 0.00011 0.00013 1.24451 D6 -0.87054 0.00000 0.00002 0.00011 0.00013 -0.87041 D7 -2.97056 0.00000 0.00002 0.00011 0.00013 -2.97043 D8 0.00560 0.00000 0.00006 0.00000 0.00006 0.00567 D9 3.08524 0.00000 -0.00004 -0.00005 -0.00009 3.08515 D10 -0.00693 0.00000 -0.00007 -0.00001 -0.00008 -0.00701 D11 3.14067 0.00000 -0.00002 0.00000 -0.00002 3.14065 D12 -3.07977 0.00000 0.00004 0.00005 0.00009 -3.07968 D13 0.06784 0.00000 0.00009 0.00006 0.00015 0.06799 D14 -1.59318 0.00000 -0.00001 -0.00010 -0.00011 -1.59329 D15 2.54813 0.00000 -0.00002 -0.00011 -0.00013 2.54800 D16 0.50354 0.00000 0.00000 -0.00011 -0.00012 0.50343 D17 1.47289 0.00000 -0.00013 -0.00016 -0.00029 1.47260 D18 -0.66898 0.00000 -0.00014 -0.00017 -0.00031 -0.66930 D19 -2.71358 0.00000 -0.00013 -0.00017 -0.00030 -2.71388 D20 -0.00268 0.00000 -0.00003 0.00001 -0.00003 -0.00270 D21 3.13203 0.00000 -0.00002 -0.00001 -0.00003 3.13200 D22 -0.00128 0.00000 -0.00001 -0.00001 -0.00002 -0.00130 D23 -3.13587 0.00000 -0.00002 0.00000 -0.00001 -3.13588 D24 0.00487 0.00000 0.00005 0.00001 0.00006 0.00492 D25 3.14017 0.00000 -0.00001 0.00000 -0.00001 3.14016 D26 -0.00811 0.00000 0.00001 0.00000 0.00001 -0.00810 D27 -3.13636 0.00000 0.00003 -0.00002 0.00001 -3.13635 D28 0.01485 0.00000 -0.00001 0.00001 -0.00001 0.01485 D29 -3.13715 0.00000 0.00000 -0.00002 -0.00002 -3.13717 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-0.00003 0.00003 0.00000 -0.03120 D49 -3.13941 0.00000 -0.00002 0.00001 -0.00001 -3.13941 D50 2.04160 0.00000 -0.00003 0.00002 -0.00001 2.04159 D51 -1.06661 0.00000 -0.00002 0.00000 -0.00002 -1.06663 D52 -2.13254 0.00000 -0.00003 0.00002 -0.00001 -2.13255 D53 1.04243 0.00000 -0.00001 0.00000 -0.00001 1.04242 D54 1.00489 0.00000 -0.00004 -0.00001 -0.00004 1.00485 D55 3.10199 0.00000 -0.00001 -0.00001 -0.00003 3.10196 D56 -1.08957 0.00000 -0.00002 -0.00001 -0.00003 -1.08960 D57 -1.13360 0.00000 -0.00004 0.00001 -0.00003 -1.13364 D58 0.96350 0.00000 -0.00002 0.00000 -0.00002 0.96348 D59 3.05512 0.00000 -0.00003 0.00001 -0.00002 3.05510 D60 3.08277 0.00000 -0.00004 0.00000 -0.00004 3.08273 D61 -1.10332 0.00000 -0.00002 0.00000 -0.00002 -1.10334 D62 0.98831 0.00000 -0.00003 0.00000 -0.00003 0.98828 D63 2.36783 0.00000 -0.00004 -0.00016 -0.00020 2.36763 D64 -0.78831 0.00000 -0.00007 -0.00013 -0.00020 -0.78851 D65 -1.76710 0.00000 -0.00004 -0.00017 -0.00020 -1.76730 D66 1.35995 0.00000 -0.00006 -0.00014 -0.00020 1.35974 D67 0.30784 0.00000 -0.00004 -0.00016 -0.00020 0.30764 D68 -2.84830 0.00000 -0.00007 -0.00013 -0.00020 -2.84850 D69 -0.01461 0.00000 0.00001 -0.00001 0.00000 -0.01461 D70 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D71 3.10361 0.00000 0.00000 -0.00001 -0.00001 3.10360 D72 -0.02668 0.00000 -0.00001 0.00001 0.00000 -0.02668 D73 2.83210 0.00000 0.00000 0.00005 0.00005 2.83215 D74 -0.30780 0.00000 -0.00001 0.00003 0.00002 -0.30778 D75 -0.32131 0.00000 0.00002 0.00002 0.00004 -0.32127 D76 2.82197 0.00000 0.00001 0.00001 0.00001 2.82198 D77 3.13137 0.00000 -0.00001 -0.00002 -0.00003 3.13134 D78 -0.02953 0.00000 0.00000 -0.00001 -0.00002 -0.02955 D79 -0.01191 0.00000 0.00001 -0.00001 0.00000 -0.01190 D80 3.11038 0.00000 0.00001 0.00000 0.00001 3.11039 D81 -3.13500 0.00000 0.00002 0.00002 0.00004 -3.13496 D82 0.00074 0.00000 0.00000 0.00002 0.00002 0.00076 D83 0.00825 0.00000 0.00000 0.00001 0.00001 0.00826 D84 -3.13919 0.00000 -0.00001 0.00000 -0.00001 -3.13920 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13903 0.00000 -0.00002 0.00001 0.00000 3.13903 D87 -3.11525 0.00000 -0.00001 -0.00001 -0.00002 -3.11527 D88 0.01649 0.00000 -0.00002 0.00000 -0.00001 0.01648 D89 3.13894 0.00000 -0.00004 0.00002 -0.00002 3.13892 D90 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D91 0.00716 0.00000 -0.00003 0.00000 -0.00003 0.00713 D92 -3.13068 0.00000 0.00000 -0.00001 0.00000 -3.13069 D93 3.14065 0.00000 0.00005 -0.00001 0.00004 3.14068 D94 0.00182 0.00000 0.00003 -0.00001 0.00002 0.00184 D95 -0.00469 0.00000 0.00001 -0.00001 0.00001 -0.00469 D96 3.13966 0.00000 -0.00001 0.00000 -0.00001 3.13965 D97 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00001 -0.00001 0.00000 3.13878 D100 0.00306 0.00000 0.00002 0.00000 0.00002 0.00308 D101 -3.10865 0.00000 -0.00001 -0.00001 -0.00002 -3.10866 D102 0.02606 0.00000 0.00001 -0.00001 0.00000 0.02606 D103 0.00136 0.00000 -0.00002 0.00000 -0.00001 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02363 0.00000 0.00004 -0.00001 0.00003 -0.02360 D106 3.10729 0.00000 0.00000 0.00001 0.00001 3.10730 D107 -3.13283 0.00000 0.00005 -0.00002 0.00003 -3.13280 D108 -0.00191 0.00000 0.00002 -0.00001 0.00001 -0.00190 D109 3.13979 0.00000 0.00002 0.00000 0.00002 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00001 0.00514 D112 -3.13457 0.00000 -0.00001 0.00000 -0.00001 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 -0.00001 -3.14077 D114 -0.00011 0.00000 -0.00002 0.00000 -0.00002 -0.00012 D115 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00055 0.00000 -0.00001 0.00000 -0.00002 0.00053 D118 3.14125 0.00000 -0.00003 0.00001 -0.00002 3.14123 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D120 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00059 D121 3.13207 0.00000 -0.00004 0.00002 -0.00001 3.13205 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D123 -0.00865 0.00000 -0.00002 0.00001 -0.00001 -0.00866 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000660 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-2.140237D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991702 7.926191 6.672977 2 9 0 -2.016792 10.808296 2.836311 3 9 0 2.401890 9.484230 -0.008781 4 8 0 1.073571 8.395320 4.460058 5 7 0 1.118689 11.162837 5.088479 6 7 0 2.140927 10.899912 5.933586 7 7 0 2.716613 12.529619 4.474714 8 7 0 -0.509363 7.358221 6.484861 9 7 0 3.786636 4.284504 11.984389 10 6 0 3.070323 11.744018 5.526306 11 6 0 1.482719 12.129581 4.227221 12 6 0 -0.105978 10.394691 5.141434 13 6 0 -0.065437 9.168628 4.188105 14 6 0 -1.363888 8.315548 4.368361 15 6 0 -1.368190 7.099363 3.431040 16 6 0 -1.496635 7.856874 5.797041 17 6 0 -2.207984 7.237152 8.038312 18 6 0 -0.889357 7.009164 7.764303 19 6 0 2.996894 4.747813 11.272767 20 6 0 0.111172 6.432816 8.681743 21 6 0 -0.107069 6.404106 10.064332 22 6 0 0.833447 5.849599 10.917457 23 6 0 2.017876 5.320469 10.392441 24 6 0 2.251745 5.352365 9.013606 25 6 0 1.301990 5.905678 8.169041 26 6 0 0.056820 9.654397 2.746423 27 6 0 1.182343 9.332457 1.990257 28 6 0 1.304679 9.809454 0.695293 29 6 0 0.340838 10.608664 0.103071 30 6 0 -0.787667 10.936337 0.846236 31 6 0 -0.908150 10.458214 2.139646 32 1 0 4.035787 11.799436 6.008698 33 1 0 0.825829 12.505450 3.456020 34 1 0 0.919303 7.960342 5.317153 35 1 0 -2.220499 8.950595 4.131584 36 1 0 -2.756157 7.023716 8.943719 37 1 0 -1.009914 6.833253 10.484878 38 1 0 0.659345 5.832701 11.987155 39 1 0 3.170902 4.943376 8.609988 40 1 0 1.477269 5.927237 7.099957 41 1 0 1.958751 8.715673 2.422338 42 1 0 0.471861 10.964634 -0.911503 43 1 0 -1.573627 11.558231 0.434731 44 1 0 -0.944952 11.045848 4.893558 45 1 0 -0.216108 10.058919 6.173006 46 1 0 -0.485559 6.482571 3.612262 47 1 0 -2.261761 6.493501 3.598173 48 1 0 -1.360796 7.421008 2.387210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896630 0.000000 3 F 8.727210 5.419635 0.000000 4 O 4.652261 4.243742 4.787554 0.000000 5 N 5.466427 3.876752 5.517824 2.838327 0.000000 6 N 5.977758 5.185377 6.114244 3.095725 1.352148 7 N 7.655637 5.296456 5.429104 4.448846 2.190471 8 N 2.553426 5.242831 7.427158 2.771476 4.367556 9 N 9.349805 12.646224 13.144991 8.993058 10.098662 10 C 7.255260 5.830127 6.015865 4.041989 2.082867 11 C 6.608378 3.990866 5.078038 3.763818 1.344945 12 C 4.094694 3.022561 5.800263 2.419316 1.446604 13 C 4.035004 2.885073 4.878643 1.403319 2.487910 14 C 2.848268 2.997875 5.891203 2.440487 3.845623 15 C 3.718815 3.811899 5.633246 2.949674 5.044155 16 C 1.734155 4.212763 7.180135 2.946762 4.274502 17 C 1.718467 6.312720 9.542326 4.991378 5.931212 18 C 2.540036 6.323734 8.796538 4.085651 5.333412 19 C 8.192890 11.534310 12.249939 7.963447 9.106350 20 C 3.986620 7.605402 9.491244 4.753973 6.024926 21 C 4.705225 8.676879 10.828187 6.063558 6.993363 22 C 6.079441 9.900377 11.621240 6.945240 7.892328 23 C 6.761662 10.172998 11.210254 6.748303 7.941903 24 C 6.292604 9.281518 9.924632 5.602006 7.102959 25 C 4.975587 7.967935 8.994030 4.472924 6.095998 26 C 5.262889 2.374748 3.622079 2.357032 2.981306 27 C 6.428694 3.623310 2.346589 2.643856 3.599073 28 C 7.598570 4.076004 1.343638 4.028231 4.600688 29 C 7.839971 3.615090 2.350489 4.941571 5.076067 30 C 6.918790 2.342550 3.607345 4.793817 4.656407 31 C 5.594945 1.355354 4.064572 3.683349 3.646942 32 H 8.051638 6.905078 6.651304 4.770850 3.124343 33 H 6.774361 3.368214 4.859689 4.238235 2.133846 34 H 4.139490 4.783939 5.734620 0.973456 3.216834 35 H 2.846548 2.273825 6.228472 3.356653 4.118233 36 H 2.454835 7.222890 10.621056 6.054034 6.856357 37 H 4.433124 8.678441 11.348346 6.563491 7.238603 38 H 6.778889 10.754358 12.659882 7.962148 8.730011 39 H 7.115257 9.728556 9.772098 5.791082 7.436014 40 H 4.914247 7.362872 8.002579 3.636410 5.620154 41 H 6.572533 4.511694 2.587932 2.244654 3.715188 42 H 8.874274 4.501550 2.594517 5.984739 6.038001 43 H 7.356519 2.554679 4.505876 5.763239 5.390944 44 H 4.133736 2.331853 6.137828 3.359711 2.076126 45 H 3.535876 3.864914 6.737853 2.713857 2.043653 46 H 4.211028 4.653887 5.518991 2.609262 5.163111 47 H 3.469845 4.388382 6.610916 3.934997 5.954087 48 H 4.613335 3.479330 4.914820 3.342473 5.238892 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457748 6.418020 0.000000 9 N 9.115054 11.203664 7.625494 0.000000 10 C 1.319912 1.359458 5.741793 9.892638 0.000000 11 C 2.203861 1.320522 5.641915 11.270622 2.087287 12 C 2.435433 3.601313 3.344797 9.965584 3.472419 13 C 3.303345 4.372437 2.957994 9.973724 4.272751 14 C 4.627374 5.866873 2.475128 10.038979 5.723414 15 C 5.746373 6.874777 3.182830 10.375714 6.757466 16 C 4.744531 6.429195 1.302481 8.885835 6.003356 17 C 6.062896 8.059845 2.305034 7.760485 7.381228 18 C 5.260424 7.368843 1.379568 6.862785 6.565556 19 C 8.190718 10.336760 6.483218 1.159635 9.053955 20 C 5.623808 7.852288 2.463277 5.388112 6.849979 21 C 6.506061 8.760076 3.726230 4.831177 7.694424 22 C 7.214855 9.469843 4.871036 3.508446 8.295318 23 C 7.143299 9.353052 5.080212 2.595387 8.127047 24 C 6.346187 8.504742 4.247556 3.510238 7.326975 25 C 5.535653 7.715297 2.868335 4.833069 6.648102 26 C 4.006597 4.281168 4.423675 11.317566 4.601681 27 C 4.350361 4.329937 5.192393 11.495515 4.678005 28 C 5.415545 4.865890 6.543576 12.811280 5.495337 29 C 6.109014 5.333446 7.212174 13.893676 6.176617 30 C 5.870189 5.290027 6.683895 13.756075 6.118782 31 C 4.887325 4.783531 5.352558 12.532944 5.380613 32 H 2.098876 2.150929 6.372559 9.604434 1.080692 33 H 3.231961 2.147880 6.119688 12.209972 3.147001 34 H 3.242441 4.981799 1.940921 8.135443 4.357388 35 H 5.105789 6.107555 3.316859 10.932732 6.143391 36 H 6.933053 8.957577 3.347531 7.717324 8.240620 37 H 6.868753 9.080620 4.065253 5.634851 8.084020 38 H 8.032274 10.272188 5.828236 3.489537 9.082899 39 H 6.610923 8.652050 4.887943 3.492825 7.467794 40 H 5.150569 7.212443 2.524434 5.647072 6.232908 41 H 4.139197 4.396907 4.943516 10.696226 4.476727 42 H 7.045936 6.041476 8.287051 14.896843 6.986045 43 H 6.668486 5.972539 7.441560 14.664042 6.893832 44 H 3.259694 3.972917 4.039874 10.880422 4.124348 45 H 2.514001 4.193973 2.734414 9.118004 3.749454 46 H 5.639137 6.896703 3.003190 9.652754 6.632546 47 H 6.652388 7.873198 3.485915 10.573145 7.727660 48 H 6.077961 6.861548 4.185644 11.333118 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523805 0.000000 13 C 3.341491 1.553611 0.000000 14 C 4.761297 2.550062 1.564037 0.000000 15 C 5.836496 3.921455 2.559721 1.535479 0.000000 16 C 5.440304 2.967197 2.521448 1.506363 2.487625 17 C 7.216756 4.772880 4.810946 3.917139 4.685210 18 C 6.660057 4.353724 4.258088 3.669365 4.360571 19 C 10.316150 8.894284 8.894600 8.911564 9.277738 20 C 7.360505 5.317649 5.263900 4.932114 5.495696 21 C 8.329488 6.337168 6.494179 6.138183 6.787810 22 C 9.198858 7.409644 7.556992 7.334837 7.902882 23 C 9.201106 7.604706 7.592253 7.529699 7.942985 24 C 8.332560 6.780680 6.574090 6.590262 6.879024 25 C 7.369368 5.594642 5.325838 5.230635 5.568069 26 C 3.217529 2.512094 1.526226 2.538032 3.004588 27 C 3.594181 3.566234 2.532654 3.629432 3.683448 28 C 4.229563 4.701130 3.806260 4.779585 4.687551 29 C 4.541552 5.062660 4.350433 5.133924 5.129459 30 C 4.243766 4.382557 3.848961 4.427859 4.662681 31 C 3.587157 3.107772 2.563080 3.125042 3.627839 32 H 3.130625 4.458662 5.201513 6.632093 7.611699 33 H 1.080525 2.857304 3.530536 4.814821 5.834391 34 H 4.346026 2.647287 1.924686 2.497866 3.087285 35 H 4.881488 2.752528 2.166801 1.092305 2.155053 36 H 8.141455 5.730994 5.869965 4.953902 5.685227 37 H 8.568698 6.484854 6.781988 6.303513 7.067942 38 H 10.027224 8.262044 8.513454 8.264625 8.883830 39 H 8.584879 7.244697 6.919515 7.065922 7.216171 40 H 6.835329 5.128414 4.622277 4.608451 4.788681 41 H 3.890884 3.804693 2.724048 3.871309 3.833858 42 H 5.365205 6.107109 5.433262 6.185839 6.097852 43 H 4.904149 5.065656 4.698155 5.102199 5.376019 44 H 2.740816 1.090562 2.189786 2.811740 4.229992 45 H 3.310549 1.090418 2.180630 2.759254 4.195788 46 H 6.011740 4.217478 2.779028 2.168628 1.091930 47 H 6.795751 4.716814 3.511148 2.172376 1.092461 48 H 5.800162 4.243007 2.824067 2.173746 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226549 1.365957 0.000000 19 C 7.735738 6.614323 5.703155 0.000000 20 C 3.596456 2.537606 1.474765 4.228479 0.000000 21 C 4.717118 3.035221 2.503638 3.719974 1.400002 22 C 5.973031 4.411925 3.775583 2.453708 2.420793 23 C 6.316870 5.203219 4.267412 1.435752 2.792727 24 C 5.537979 4.938907 3.764607 2.454494 2.420653 25 C 4.155220 3.756306 2.486664 3.721084 1.399566 26 C 3.866597 6.243116 5.750793 10.267285 6.753485 27 C 4.883224 7.243176 6.559668 10.510783 7.370978 28 C 6.139035 8.536713 7.913679 11.847648 8.752687 29 C 6.585586 8.990642 8.553610 12.890552 9.543797 30 C 5.873346 8.211408 7.955670 12.701704 9.082114 31 C 4.526568 6.845368 6.597959 11.457397 7.748669 32 H 6.796784 7.994900 7.091254 8.860875 7.165777 33 H 5.699427 7.612909 7.191128 11.224794 8.043370 34 H 2.465309 4.208044 3.188186 7.078564 3.782443 35 H 2.119894 4.265978 4.328711 9.791888 5.699110 36 H 3.490292 1.079727 2.208207 6.610733 2.939281 37 H 4.822916 2.753941 2.728921 4.585230 2.160666 38 H 6.860251 5.078132 4.649196 2.674223 3.403877 39 H 6.179566 5.875427 4.633397 2.675616 3.403752 40 H 3.776929 4.022124 2.685673 4.594850 2.150321 41 H 4.905695 7.147508 6.289712 9.754576 6.914126 42 H 7.650994 10.058573 9.631629 13.909749 10.615924 43 H 6.516160 8.768614 8.653604 13.591707 9.855031 44 H 3.360088 5.098126 4.953694 9.792738 6.061832 45 H 2.574898 3.925469 3.505210 8.033604 4.421481 46 H 2.772046 4.808956 4.204734 8.591868 5.104723 47 H 2.698003 4.502304 4.416564 9.465742 5.610453 48 H 3.440258 5.717210 5.413409 10.251271 6.539447 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399462 0.000000 24 C 2.788223 2.425585 1.398892 0.000000 25 C 2.413712 2.788632 2.408002 1.386175 0.000000 26 C 8.008935 9.046846 9.005013 7.912190 6.708809 27 C 8.684960 9.588897 9.348309 8.143230 7.066435 28 C 10.068184 10.972473 10.709544 9.484562 8.431867 29 C 10.821537 11.825494 11.689679 10.520356 9.386254 30 C 10.294544 11.398790 11.425370 10.350107 9.126756 31 C 8.937459 10.065905 10.152176 9.127210 7.871715 32 H 7.919659 8.351733 8.078748 7.333280 6.846686 33 H 9.042483 9.998673 10.057777 9.169876 8.123810 34 H 5.100100 5.985484 5.825319 4.716006 3.535726 35 H 6.793283 8.061689 8.386893 7.535407 6.162833 36 H 2.942338 4.261390 5.271739 5.279903 4.280034 37 H 1.084507 2.133700 3.385937 3.872478 3.401234 38 H 2.147357 1.083906 2.156641 3.407118 3.872508 39 H 3.872202 3.407250 2.156110 1.083988 2.147857 40 H 3.394857 3.872188 3.391294 2.142975 1.083572 41 H 8.246880 9.035914 8.663340 7.405572 6.430552 42 H 11.899687 12.892581 12.728941 11.540076 10.427772 43 H 11.020210 12.176618 12.286764 11.258035 10.002004 44 H 6.998909 8.151752 8.473254 7.720714 6.496067 45 H 5.339660 6.428822 6.726606 6.025858 4.851617 46 H 6.463638 7.450255 7.320416 6.159928 4.928729 47 H 6.816296 7.972881 8.115009 7.141487 5.825692 48 H 7.845006 8.947019 8.939319 7.825526 6.543411 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442794 2.786064 2.381293 1.390391 0.000000 31 C 1.394800 2.379035 2.720966 2.393793 1.384207 32 H 5.574568 5.511442 6.296924 7.067320 7.117701 33 H 3.037006 3.513324 3.888355 3.882689 3.446223 34 H 3.197241 3.608342 4.992927 5.876638 5.635547 35 H 2.756844 4.038618 4.997260 5.053569 4.097523 36 H 7.296561 8.318216 9.606626 10.029970 9.206128 37 H 8.305447 9.121985 10.490524 11.129249 10.477982 38 H 10.017960 10.604707 11.989044 12.811820 12.339410 39 H 8.140799 8.187749 9.476492 10.605300 10.576469 40 H 5.904460 6.147483 7.491403 8.494919 8.326467 41 H 2.145594 1.081631 2.146358 3.402948 3.867590 42 H 3.907609 3.404262 2.147049 1.083164 2.162605 43 H 3.409819 3.868992 3.377981 2.162603 1.083431 44 H 2.747703 3.986258 4.920868 4.979272 4.051857 45 H 3.461155 4.469765 5.690374 6.120173 5.428722 46 H 3.332315 3.678947 4.773029 5.479233 5.251495 47 H 4.011552 4.744146 5.669369 5.993648 5.430000 48 H 2.669586 3.206051 3.958789 4.274809 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419575 0.000000 33 H 2.988427 4.161545 0.000000 34 H 4.435707 4.992930 4.912286 0.000000 35 H 2.821877 7.126048 4.730063 3.499218 0.000000 36 H 7.842596 8.806381 8.543704 5.247690 5.211184 37 H 9.099098 8.376052 9.216757 5.630061 6.805365 38 H 10.992081 9.096386 10.832062 7.005952 8.928873 39 H 9.429603 7.383785 9.447101 5.001454 8.073482 40 H 7.129142 6.497659 7.548214 2.761021 5.623648 41 H 3.366821 5.165816 4.088327 3.167164 4.521375 42 H 3.386799 7.828643 4.644853 6.929800 6.061179 43 H 2.135330 7.911562 3.972757 6.557252 4.570004 44 H 2.816149 5.159379 2.707881 3.629769 2.568601 45 H 4.111733 4.597282 3.801731 2.534889 3.068121 46 H 4.260624 7.379330 6.165972 2.657836 3.061184 47 H 4.436047 8.580365 6.759951 3.902009 2.514665 48 H 3.080713 7.836383 5.636952 3.751572 2.474180 36 37 38 39 40 36 H 0.000000 37 H 2.336838 0.000000 38 H 4.727227 2.458529 0.000000 39 H 6.290407 4.956417 4.301637 0.000000 40 H 4.745906 4.297049 4.956071 2.473169 0.000000 41 H 8.223228 8.795511 10.074012 7.347554 5.466930 42 H 11.093978 12.212349 13.883346 11.584436 9.516812 43 H 9.714067 11.119742 13.085350 11.536971 9.243447 44 H 5.988474 7.000931 8.948173 8.245743 6.077461 45 H 4.831269 5.443096 7.240972 6.601477 4.560434 46 H 5.820042 6.901505 8.477734 6.380916 4.040434 47 H 5.394480 7.007800 8.907555 7.552152 5.153978 48 H 6.715109 8.126549 9.937939 8.086897 5.700522 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950597 2.519668 0.000000 44 H 4.468572 5.976010 4.531987 0.000000 45 H 4.538923 7.175227 6.084291 1.772634 0.000000 46 H 3.518140 6.439720 6.086290 4.761959 4.406843 47 H 4.912571 6.913820 6.011022 4.912827 4.850429 48 H 3.563254 5.176623 4.579748 4.426530 4.754065 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729768 0.0655163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509543841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085010546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000270 0.000093 -0.000069 Rot= 1.000000 -0.000003 -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 7.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 0.000000296 0.000000408 2 9 0.000000037 0.000002577 0.000001561 3 9 -0.000001341 0.000000532 -0.000000276 4 8 -0.000002995 -0.000000483 -0.000000113 5 7 0.000002102 -0.000000893 0.000001227 6 7 0.000003177 -0.000001403 -0.000001562 7 7 0.000000392 -0.000002199 0.000000341 8 7 -0.000000681 0.000001408 -0.000000033 9 7 -0.000001672 -0.000001090 -0.000002430 10 6 0.000000243 -0.000001092 0.000002546 11 6 -0.000000062 0.000001258 -0.000000419 12 6 0.000001992 -0.000000735 -0.000001591 13 6 0.000000883 0.000002294 0.000000138 14 6 -0.000000078 -0.000000252 0.000001550 15 6 0.000000147 0.000000142 0.000001315 16 6 0.000003125 -0.000001002 0.000000611 17 6 0.000000046 0.000001513 0.000000607 18 6 0.000000418 -0.000000724 -0.000002476 19 6 0.000003023 -0.000005557 0.000000471 20 6 0.000000411 -0.000001135 -0.000000239 21 6 0.000001081 -0.000001401 -0.000001982 22 6 -0.000000064 -0.000001682 -0.000001322 23 6 -0.000001608 -0.000000135 -0.000001558 24 6 -0.000000970 -0.000000959 -0.000001444 25 6 -0.000002113 -0.000000379 0.000000570 26 6 -0.000000685 0.000000636 -0.000000343 27 6 -0.000002511 0.000001197 0.000001604 28 6 -0.000000058 0.000000397 -0.000000203 29 6 0.000000129 0.000001071 0.000000620 30 6 -0.000000652 0.000001145 0.000000491 31 6 0.000002456 -0.000001239 0.000002187 32 1 0.000001656 -0.000001833 -0.000000273 33 1 0.000000849 0.000000007 0.000000460 34 1 -0.000000305 0.000001035 -0.000000442 35 1 0.000000472 0.000001894 0.000000290 36 1 -0.000000118 0.000000781 0.000000903 37 1 -0.000000096 -0.000000028 0.000000061 38 1 0.000000788 -0.000001187 -0.000000720 39 1 -0.000000832 -0.000001769 -0.000000971 40 1 -0.000001047 -0.000000816 -0.000001040 41 1 -0.000000774 0.000000031 -0.000000578 42 1 -0.000000173 0.000001314 0.000000115 43 1 -0.000000089 0.000002080 0.000000868 44 1 0.000000070 0.000001262 0.000000153 45 1 0.000001682 0.000000586 0.000000382 46 1 -0.000002645 0.000001459 -0.000000467 47 1 -0.000001975 0.000001065 0.000000469 48 1 -0.000001292 0.000002014 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005557 RMS 0.000001341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002793 RMS 0.000000731 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -1.39D-09 DEPred=-2.14D-09 R= 6.48D-01 Trust test= 6.48D-01 RLast= 8.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00185 0.00280 0.00344 0.00461 Eigenvalues --- 0.00735 0.00769 0.00903 0.01027 0.01317 Eigenvalues --- 0.01495 0.01758 0.01780 0.01891 0.01989 Eigenvalues --- 0.02062 0.02080 0.02142 0.02157 0.02164 Eigenvalues --- 0.02189 0.02214 0.02217 0.02237 0.02249 Eigenvalues --- 0.02280 0.02316 0.02382 0.02438 0.02529 Eigenvalues --- 0.02618 0.02955 0.03261 0.04230 0.04500 Eigenvalues --- 0.04713 0.04830 0.05270 0.05370 0.05537 Eigenvalues --- 0.05590 0.05606 0.06196 0.06380 0.06999 Eigenvalues --- 0.07626 0.08116 0.08472 0.09294 0.11853 Eigenvalues --- 0.12915 0.13393 0.14401 0.14697 0.15093 Eigenvalues --- 0.15400 0.15663 0.15719 0.15920 0.15944 Eigenvalues --- 0.16008 0.16025 0.16117 0.16470 0.17147 Eigenvalues --- 0.17727 0.18375 0.19056 0.19217 0.20636 Eigenvalues --- 0.21741 0.21977 0.22166 0.22477 0.22675 Eigenvalues --- 0.23191 0.23543 0.24017 0.24283 0.24472 Eigenvalues --- 0.24787 0.25100 0.25704 0.26906 0.27641 Eigenvalues --- 0.28171 0.28810 0.29481 0.29873 0.31201 Eigenvalues --- 0.32185 0.33049 0.33694 0.33921 0.34040 Eigenvalues --- 0.34488 0.34618 0.34938 0.35072 0.35174 Eigenvalues --- 0.35343 0.35488 0.35521 0.35569 0.35600 Eigenvalues --- 0.35649 0.35868 0.36161 0.36336 0.36918 Eigenvalues --- 0.37579 0.38725 0.39546 0.39872 0.41314 Eigenvalues --- 0.41635 0.42093 0.43442 0.44013 0.44285 Eigenvalues --- 0.45664 0.46367 0.47191 0.47631 0.47801 Eigenvalues --- 0.48140 0.48412 0.48784 0.49813 0.50261 Eigenvalues --- 0.51906 0.53208 0.54210 0.55789 0.58405 Eigenvalues --- 0.62473 0.65302 1.25994 Eigenvalue 1 is 1.07D-05 Eigenvector: D65 D67 D63 D76 D75 1 -0.32651 -0.32420 -0.32407 0.30828 0.29215 D74 D73 D66 D68 D64 1 0.28484 0.26871 -0.23946 -0.23715 -0.23702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-2.90984586D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02465 0.00851 0.83852 0.01303 0.11529 Iteration 1 RMS(Cart)= 0.00013919 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 3.27708 0.00000 0.00000 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 -0.00001 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 0.00000 -0.00001 0.00000 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-0.00001 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000631 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-8.983188D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925933 6.672875 2 9 0 -2.016726 10.808393 2.836414 3 9 0 2.401836 9.484244 -0.008824 4 8 0 1.073549 8.395188 4.459986 5 7 0 1.118792 11.162735 5.088456 6 7 0 2.141124 10.899710 5.933417 7 7 0 2.716617 12.529640 4.474719 8 7 0 -0.509357 7.358220 6.484857 9 7 0 3.786676 4.284838 11.984553 10 6 0 3.070456 11.743898 5.526164 11 6 0 1.482706 12.129613 4.227300 12 6 0 -0.105878 10.394600 5.141458 13 6 0 -0.065421 9.168569 4.188093 14 6 0 -1.363906 8.315546 4.368354 15 6 0 -1.368310 7.099401 3.430982 16 6 0 -1.496642 7.856810 5.797014 17 6 0 -2.208046 7.236918 8.038221 18 6 0 -0.889385 7.009067 7.764262 19 6 0 2.996919 4.748043 11.272880 20 6 0 0.111150 6.432787 8.681737 21 6 0 -0.107134 6.404079 10.064318 22 6 0 0.833395 5.849654 10.917481 23 6 0 2.017881 5.320605 10.392511 24 6 0 2.251788 5.352494 9.013682 25 6 0 1.302018 5.905724 8.169079 26 6 0 0.056822 9.654387 2.746428 27 6 0 1.182317 9.332435 1.990228 28 6 0 1.304650 9.809481 0.695282 29 6 0 0.340832 10.608755 0.103111 30 6 0 -0.787646 10.936444 0.846312 31 6 0 -0.908121 10.458273 2.139707 32 1 0 4.035971 11.799265 6.008459 33 1 0 0.825723 12.505575 3.456222 34 1 0 0.919317 7.960278 5.317120 35 1 0 -2.220489 8.950650 4.131630 36 1 0 -2.756239 7.023391 8.943595 37 1 0 -1.010021 6.833176 10.484826 38 1 0 0.659266 5.832766 11.987175 39 1 0 3.170988 4.943567 8.610101 40 1 0 1.477326 5.927280 7.100000 41 1 0 1.958707 8.715601 2.422269 42 1 0 0.471854 10.964764 -0.911450 43 1 0 -1.573585 11.558393 0.434851 44 1 0 -0.944854 11.045781 4.893642 45 1 0 -0.215961 10.058804 6.173027 46 1 0 -0.485706 6.482556 3.612141 47 1 0 -2.261909 6.493581 3.598123 48 1 0 -1.360941 7.421097 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896704 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652296 4.243741 4.787552 0.000000 5 N 5.466621 3.876690 5.517771 2.838369 0.000000 6 N 5.978018 5.185314 6.114061 3.095698 1.352147 7 N 7.655824 5.296345 5.429151 4.448998 2.190467 8 N 2.553428 5.242804 7.427175 2.771462 4.367510 9 N 9.349799 12.646133 13.145064 8.993061 10.098476 10 C 7.255503 5.830038 6.015745 4.042057 2.082865 11 C 6.608529 3.990765 5.078142 3.763971 1.344945 12 C 4.094862 3.022547 5.800240 2.419319 1.446602 13 C 4.035068 2.885073 4.878639 1.403316 2.487913 14 C 2.848252 2.997883 5.891211 2.440477 3.845624 15 C 3.718687 3.811899 5.633271 2.949676 5.044163 16 C 1.734158 4.212776 7.180141 2.946757 4.274540 17 C 1.718466 6.312751 9.542349 4.991415 5.931357 18 C 2.540034 6.323722 8.796563 4.085668 5.333448 19 C 8.192885 11.534229 12.250003 7.963451 9.106192 20 C 3.986614 7.605365 9.491285 4.753989 6.024899 21 C 4.705211 8.676814 10.828228 6.063585 6.993346 22 C 6.079429 9.900299 11.621291 6.945262 7.892263 23 C 6.761655 10.172928 11.210312 6.748310 7.941778 24 C 6.292600 9.281470 9.924691 5.601998 7.102814 25 C 4.975585 7.967907 8.994082 4.472919 6.095897 26 C 5.262929 2.374748 3.622079 2.357031 2.981273 27 C 6.428716 3.623308 2.346590 2.643854 3.599035 28 C 7.598589 4.076004 1.343637 4.028229 4.600632 29 C 7.839996 3.615090 2.350488 4.941569 5.076000 30 C 6.918826 2.342551 3.607344 4.793815 4.656340 31 C 5.594992 1.355356 4.064570 3.683345 3.646885 32 H 8.051908 6.904987 6.651122 4.770897 3.124341 33 H 6.774451 3.368101 4.859951 4.238424 2.133845 34 H 4.139542 4.783932 5.734634 0.973455 3.216801 35 H 2.846548 2.273832 6.228481 3.356642 4.118208 36 H 2.454837 7.222934 10.621080 6.054078 6.856539 37 H 4.433103 8.678365 11.348376 6.563524 7.238628 38 H 6.778875 10.754265 12.659930 7.962174 8.729951 39 H 7.115257 9.728516 9.772165 5.791062 7.435828 40 H 4.914247 7.362868 8.002630 3.636383 5.620039 41 H 6.572549 4.511692 2.587932 2.244651 3.715168 42 H 8.874297 4.501552 2.594514 5.984737 6.037930 43 H 7.356558 2.554678 4.505876 5.763237 5.390871 44 H 4.133880 2.331834 6.137826 3.359710 2.076119 45 H 3.536110 3.864922 6.737823 2.713847 2.043654 46 H 4.210910 4.653885 5.519006 2.609268 5.163138 47 H 3.469643 4.388384 6.610949 3.934996 5.954094 48 H 4.613213 3.479317 4.914859 3.342480 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457722 6.418033 0.000000 9 N 9.114857 11.203543 7.625498 0.000000 10 C 1.319911 1.359459 5.741805 9.892488 0.000000 11 C 2.203863 1.320521 5.641903 11.270481 2.087289 12 C 2.435437 3.601307 3.344716 9.965396 3.472420 13 C 3.303309 4.372492 2.957967 9.973679 4.272760 14 C 4.627371 5.866905 2.475138 10.039003 5.723433 15 C 5.746360 6.874846 3.182914 10.375896 6.757498 16 C 4.744595 6.429258 1.302479 8.885835 6.003432 17 C 6.063128 8.060010 2.305037 7.760477 7.381455 18 C 5.260521 7.368926 1.379567 6.862785 6.565672 19 C 8.190559 10.336673 6.483222 1.159634 9.053847 20 C 5.623829 7.852329 2.463277 5.388113 6.850038 21 C 6.506127 8.760118 3.726218 4.831174 7.694515 22 C 7.214854 9.469843 4.871028 3.508441 8.295351 23 C 7.143187 9.353004 5.080213 2.595389 8.126988 24 C 6.346013 8.504685 4.247566 3.510248 7.326871 25 C 5.535537 7.715286 2.868349 4.833077 6.648055 26 C 4.006500 4.281189 4.423663 11.317544 4.601627 27 C 4.350218 4.329999 5.192396 11.495540 4.677933 28 C 5.415380 4.865907 6.543583 12.811314 5.495221 29 C 6.108860 5.333395 7.212176 13.893682 6.176479 30 C 5.870067 5.289941 6.683885 13.756042 6.118655 31 C 4.887228 4.783468 5.352540 12.532893 5.380520 32 H 2.098875 2.150930 6.372586 9.604294 1.080692 33 H 3.231962 2.147882 6.119667 12.209839 3.147004 34 H 3.242360 4.981867 1.940926 8.135432 4.357394 35 H 5.105775 6.107528 3.316849 10.932714 6.143375 36 H 6.933339 8.957778 3.347533 7.717307 8.240897 37 H 6.868897 9.080690 4.065229 5.634847 8.084170 38 H 8.032297 10.272186 5.828223 3.489524 9.082949 39 H 6.610666 8.651956 4.887960 3.492838 7.467615 40 H 5.150398 7.212427 2.524461 5.647085 6.232822 41 H 4.139054 4.397029 4.943526 10.696280 4.476687 42 H 7.045772 6.041408 8.287056 14.896857 6.985890 43 H 6.668370 5.972411 7.441547 14.663991 6.893693 44 H 3.259713 3.972871 4.039768 10.880199 4.124338 45 H 2.514038 4.193959 2.734314 9.117764 3.749467 46 H 5.639132 6.896821 3.003306 9.653004 6.632608 47 H 6.652388 7.873255 3.486011 10.573369 7.727696 48 H 6.077919 6.861600 4.185715 11.333309 6.940979 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761324 2.550057 1.564035 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967214 2.521454 1.506361 2.487618 17 C 7.216871 4.772976 4.810988 3.917133 4.685159 18 C 6.660098 4.353714 4.258093 3.669366 4.360602 19 C 10.316037 8.894116 8.894560 8.911585 9.277903 20 C 7.360502 5.317578 5.263888 4.932123 5.495780 21 C 8.329472 6.337097 6.494163 6.138174 6.787870 22 C 9.198805 7.409535 7.556966 7.334836 7.902977 23 C 9.201023 7.604561 7.592219 7.529716 7.943129 24 C 8.332483 6.780527 6.574055 6.590295 6.879196 25 C 7.369332 5.594521 5.325814 5.230669 5.568221 26 C 3.217587 2.512082 1.526224 2.538033 3.004591 27 C 3.594291 3.566215 2.532649 3.629435 3.683465 28 C 4.229641 4.701110 3.806257 4.779592 4.687569 29 C 4.541565 5.062643 4.350431 5.133930 5.129469 30 C 4.243728 4.382543 3.848959 4.427863 4.662680 31 C 3.587126 3.107758 2.563078 3.125043 3.627836 32 H 3.130626 4.458665 5.201511 6.632113 7.611726 33 H 1.080525 2.857291 3.530634 4.814852 5.834478 34 H 4.346087 2.647227 1.924677 2.497895 3.087372 35 H 4.881456 2.752513 2.166794 1.092306 2.155050 36 H 8.141597 5.731118 5.870016 4.953896 5.685158 37 H 8.568697 6.484813 6.781975 6.303482 7.067954 38 H 10.027162 8.261938 8.513427 8.264614 8.883910 39 H 8.584783 7.244523 6.919476 7.065969 7.216379 40 H 6.835303 5.128292 4.622254 4.608503 4.788863 41 H 3.891040 3.804674 2.724043 3.871312 3.833882 42 H 5.365207 6.107091 5.433260 6.185847 6.097865 43 H 4.904067 5.065642 4.698153 5.102203 5.376017 44 H 2.740757 1.090564 2.189778 2.811711 4.229965 45 H 3.310524 1.090418 2.180629 2.759270 4.195806 46 H 6.011848 4.217484 2.779034 2.168628 1.091928 47 H 6.795797 4.716811 3.511151 2.172377 1.092462 48 H 5.800219 4.242997 2.824068 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365956 0.000000 19 C 7.735738 6.614317 5.703156 0.000000 20 C 3.596452 2.537600 1.474764 4.228481 0.000000 21 C 4.717101 3.035214 2.503633 3.719976 1.400000 22 C 5.973017 4.411917 3.775579 2.453709 2.420792 23 C 6.316867 5.203210 4.267410 1.435755 2.792726 24 C 5.537985 4.938896 3.764605 2.454498 2.420651 25 C 4.155229 3.756295 2.486662 3.721088 1.399564 26 C 3.866601 6.243144 5.750799 10.267267 6.753484 27 C 4.883227 7.243201 6.559684 10.510807 7.371000 28 C 6.139041 8.536736 7.913696 11.847680 8.752712 29 C 6.585593 8.990663 8.553620 12.890558 9.543808 30 C 5.873352 8.211430 7.955670 12.701676 9.082106 31 C 4.526573 6.845393 6.597955 11.457353 7.748652 32 H 6.796872 7.995167 7.091402 8.860784 7.165872 33 H 5.699447 7.612963 7.191134 11.224684 8.043343 34 H 2.465332 4.208092 3.188214 7.078556 3.782460 35 H 2.119892 4.265968 4.328695 9.791870 5.699092 36 H 3.490293 1.079728 2.208206 6.610719 2.939269 37 H 4.822884 2.753934 2.728912 4.585234 2.160664 38 H 6.860232 5.078126 4.649193 2.674222 3.403877 39 H 6.179581 5.875416 4.633396 2.675617 3.403751 40 H 3.776949 4.022111 2.685671 4.594855 2.150318 41 H 4.905697 7.147535 6.289736 9.754626 6.914163 42 H 7.651003 10.058594 9.631640 13.909762 10.615939 43 H 6.516167 8.768633 8.653599 13.591662 9.855014 44 H 3.360072 5.098182 4.953645 9.792536 6.061726 45 H 2.574938 3.925607 3.505201 8.033386 4.421383 46 H 2.772045 4.808918 4.204792 8.592097 5.104852 47 H 2.697990 4.502213 4.416590 9.465943 5.610547 48 H 3.440249 5.717159 5.413436 10.251442 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413710 2.788631 2.408002 1.386175 0.000000 26 C 8.008925 9.046832 9.004999 7.912182 6.708810 27 C 8.684979 9.588918 9.348332 8.143255 7.066461 28 C 10.068203 10.972496 10.709573 9.484597 8.431902 29 C 10.821534 11.825492 11.689687 10.520375 9.386278 30 C 10.294516 11.398757 11.425347 10.350101 9.126760 31 C 8.937423 10.065862 10.152138 9.127187 7.871706 32 H 7.919806 8.351818 8.078715 7.333180 6.846649 33 H 9.042421 9.998586 10.057690 9.169819 8.123786 34 H 5.100121 5.985495 5.825316 4.715992 3.535720 35 H 6.793237 8.061648 8.386873 7.535411 6.162843 36 H 2.942333 4.261380 5.271722 5.279881 4.280012 37 H 1.084507 2.133703 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407117 3.872507 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872188 3.391296 2.142977 1.083572 41 H 8.246923 9.035962 8.663386 7.405613 6.430589 42 H 11.899687 12.892582 12.728954 11.540103 10.427802 43 H 11.020166 12.176568 12.286726 11.258020 10.002002 44 H 6.998789 8.151597 8.473075 7.720542 6.495930 45 H 5.339569 6.428681 6.726413 6.025650 4.851449 46 H 6.463749 7.450408 7.320621 6.160159 4.928933 47 H 6.816358 7.972989 8.115182 7.141696 5.825873 48 H 7.845062 8.947111 8.939465 7.825703 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393793 1.384208 32 H 5.574493 5.511331 6.296761 7.067142 7.117549 33 H 3.037151 3.513561 3.888584 3.882834 3.446268 34 H 3.197243 3.608351 4.992937 5.876646 5.635549 35 H 2.756842 4.038620 4.997268 5.053577 4.097528 36 H 7.296597 8.318246 9.606653 10.029997 9.206158 37 H 8.305432 9.121998 10.490532 11.129232 10.477940 38 H 10.017940 10.604726 11.989062 12.811808 12.339364 39 H 8.140793 8.187777 9.476534 10.605329 10.576473 40 H 5.904468 6.147510 7.491443 8.494956 8.326490 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986255 4.920867 4.979274 4.051858 45 H 3.461147 4.469742 5.690352 6.120158 5.428717 46 H 3.332313 3.678956 4.773036 5.479231 5.251485 47 H 4.011557 4.744166 5.669393 5.993665 5.430004 48 H 2.669589 3.206078 3.958817 4.274822 3.880794 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988456 4.161548 0.000000 34 H 4.435704 4.992926 4.912375 0.000000 35 H 2.821879 7.126036 4.730018 3.499230 0.000000 36 H 7.842631 8.806709 8.543773 5.247741 5.211177 37 H 9.099052 8.376273 9.216688 5.630088 6.805295 38 H 10.992027 9.096499 10.831954 7.005966 8.928817 39 H 9.429588 7.383586 9.447047 5.001429 8.073503 40 H 7.129149 6.497564 7.548223 2.760999 5.623684 41 H 3.366817 5.165730 4.088596 3.167177 4.521377 42 H 3.386801 7.828439 4.644985 6.929809 6.061190 43 H 2.135331 7.911400 3.972722 6.557252 4.570010 44 H 2.816146 5.159378 2.707788 3.629711 2.568556 45 H 4.111731 4.597305 3.801686 2.534807 3.068133 46 H 4.260614 7.379384 6.166110 2.657951 3.061182 47 H 4.436046 8.580402 6.760005 3.902095 2.514664 48 H 3.080702 7.836375 5.637046 3.751655 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336847 0.000000 38 H 4.727223 2.458534 0.000000 39 H 6.290382 4.956415 4.301634 0.000000 40 H 4.745880 4.297045 4.956070 2.473174 0.000000 41 H 8.223259 8.795550 10.074061 7.347594 5.466958 42 H 11.094004 12.212334 13.883337 11.584475 9.516856 43 H 9.714095 11.119681 13.085283 11.536968 9.243469 44 H 5.988560 7.000831 8.948012 8.245559 6.077337 45 H 4.831438 5.443053 7.240838 6.601243 4.560263 46 H 5.819985 6.901568 8.477876 6.381183 4.040666 47 H 5.394361 7.007798 8.907645 7.552406 5.154194 48 H 6.715041 8.126554 9.938017 8.087116 5.700705 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468568 5.976012 4.531986 0.000000 45 H 4.538894 7.175212 6.084289 1.772634 0.000000 46 H 3.518159 6.439720 6.086278 4.761942 4.406864 47 H 4.912597 6.913840 6.011024 4.912792 4.850448 48 H 3.563291 5.176639 4.579736 4.426497 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322645 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5500493031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075961332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000232 -0.000069 0.000051 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2709 2643. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 0.000000336 0.000001471 0.000000671 2 9 0.000000394 0.000001498 0.000001044 3 9 -0.000001040 0.000000305 -0.000000296 4 8 -0.000000505 -0.000000092 -0.000000167 5 7 0.000001413 0.000000150 0.000000554 6 7 0.000001497 -0.000000805 0.000000140 7 7 0.000001125 -0.000001165 0.000000338 8 7 -0.000000575 0.000000222 -0.000000028 9 7 -0.000000716 -0.000002671 -0.000002138 10 6 0.000001158 -0.000001414 0.000000090 11 6 0.000001329 -0.000000003 0.000000279 12 6 0.000000405 -0.000000103 0.000000085 13 6 0.000000044 0.000001006 -0.000000164 14 6 -0.000000290 0.000000582 0.000000876 15 6 -0.000000575 0.000001280 0.000000344 16 6 0.000000099 0.000000118 0.000000299 17 6 0.000000001 0.000000498 0.000000365 18 6 0.000000159 0.000000112 -0.000000426 19 6 0.000000583 -0.000002369 -0.000000634 20 6 0.000000177 -0.000000724 -0.000000324 21 6 0.000000503 -0.000001048 -0.000000454 22 6 0.000000093 -0.000001282 -0.000001014 23 6 -0.000000441 -0.000001633 -0.000001658 24 6 -0.000000633 -0.000001473 -0.000000820 25 6 -0.000000769 -0.000000731 -0.000000384 26 6 -0.000000247 0.000000420 0.000000452 27 6 -0.000000793 0.000000366 0.000000295 28 6 -0.000000472 0.000000452 0.000000118 29 6 -0.000000163 0.000001160 0.000000320 30 6 -0.000000218 0.000001324 0.000000911 31 6 0.000000190 0.000000885 0.000001136 32 1 0.000001541 -0.000001653 -0.000000270 33 1 0.000001113 0.000000135 0.000000548 34 1 -0.000000314 -0.000000152 -0.000000539 35 1 -0.000000223 0.000001473 0.000000523 36 1 0.000000061 0.000000716 0.000000473 37 1 0.000000398 -0.000000379 0.000000122 38 1 0.000000440 -0.000001404 -0.000000579 39 1 -0.000000798 -0.000001826 -0.000001391 40 1 -0.000000694 -0.000000822 -0.000000887 41 1 -0.000000668 -0.000000073 -0.000000458 42 1 -0.000000533 0.000001246 0.000000398 43 1 0.000000048 0.000001851 0.000000940 44 1 0.000000801 0.000000984 0.000000678 45 1 0.000001153 0.000000011 0.000000485 46 1 -0.000001653 0.000000849 -0.000000225 47 1 -0.000001520 0.000001322 0.000000270 48 1 -0.000001219 0.000001390 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000942 RMS 0.000000149 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -6.66D-10 DEPred=-8.98D-10 R= 7.41D-01 Trust test= 7.41D-01 RLast= 6.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00161 0.00255 0.00298 0.00370 0.00607 Eigenvalues --- 0.00718 0.00935 0.01004 0.01083 0.01419 Eigenvalues --- 0.01555 0.01630 0.01723 0.01751 0.01887 Eigenvalues --- 0.01992 0.02039 0.02131 0.02150 0.02158 Eigenvalues --- 0.02194 0.02208 0.02226 0.02239 0.02247 Eigenvalues --- 0.02291 0.02364 0.02428 0.02493 0.02618 Eigenvalues --- 0.02800 0.03319 0.03481 0.04164 0.04365 Eigenvalues --- 0.04625 0.04756 0.05169 0.05321 0.05584 Eigenvalues --- 0.05594 0.05740 0.06094 0.06890 0.07073 Eigenvalues --- 0.07605 0.08093 0.08278 0.09474 0.11254 Eigenvalues --- 0.12304 0.13237 0.14485 0.14773 0.15031 Eigenvalues --- 0.15342 0.15550 0.15752 0.15858 0.15958 Eigenvalues --- 0.16023 0.16078 0.16144 0.16233 0.17000 Eigenvalues --- 0.17356 0.17901 0.18360 0.19698 0.20338 Eigenvalues --- 0.21374 0.21904 0.22123 0.22502 0.22759 Eigenvalues --- 0.23315 0.23665 0.23966 0.24128 0.24866 Eigenvalues --- 0.24985 0.25055 0.25566 0.26219 0.26348 Eigenvalues --- 0.28337 0.28830 0.29684 0.29976 0.31601 Eigenvalues --- 0.32100 0.32649 0.33656 0.33865 0.34460 Eigenvalues --- 0.34507 0.34713 0.34980 0.35133 0.35285 Eigenvalues --- 0.35447 0.35495 0.35531 0.35577 0.35646 Eigenvalues --- 0.35823 0.35953 0.36198 0.36494 0.36955 Eigenvalues --- 0.37088 0.38582 0.38978 0.39798 0.41622 Eigenvalues --- 0.41905 0.42839 0.43616 0.44236 0.44745 Eigenvalues --- 0.45735 0.46013 0.46782 0.47391 0.47818 Eigenvalues --- 0.48402 0.48752 0.49032 0.49990 0.51102 Eigenvalues --- 0.51555 0.53182 0.54355 0.55897 0.59053 Eigenvalues --- 0.62718 0.64917 1.26846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-1.23202122D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14268 0.03463 0.01144 0.79896 0.01230 Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10866 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10730 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.259235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991749 7.925983 6.672891 2 9 0 -2.016733 10.808376 2.836410 3 9 0 2.401841 9.484255 -0.008822 4 8 0 1.073554 8.395195 4.459986 5 7 0 1.118790 11.162742 5.088448 6 7 0 2.141122 10.899725 5.933410 7 7 0 2.716608 12.529652 4.474707 8 7 0 -0.509357 7.358210 6.484857 9 7 0 3.786662 4.284801 11.984549 10 6 0 3.070449 11.743916 5.526155 11 6 0 1.482699 12.129619 4.227287 12 6 0 -0.105879 10.394604 5.141453 13 6 0 -0.065419 9.168571 4.188091 14 6 0 -1.363900 8.315542 4.368357 15 6 0 -1.368298 7.099392 3.430993 16 6 0 -1.496636 7.856816 5.797018 17 6 0 -2.208037 7.236959 8.038235 18 6 0 -0.889382 7.009075 7.764268 19 6 0 2.996910 4.748017 11.272878 20 6 0 0.111149 6.432784 8.681740 21 6 0 -0.107143 6.404056 10.064319 22 6 0 0.833384 5.849624 10.917480 23 6 0 2.017875 5.320587 10.392510 24 6 0 2.251789 5.352495 9.013682 25 6 0 1.302021 5.905734 8.169082 26 6 0 0.056822 9.654384 2.746427 27 6 0 1.182320 9.332438 1.990228 28 6 0 1.304652 9.809485 0.695282 29 6 0 0.340829 10.608752 0.103110 30 6 0 -0.787652 10.936433 0.846308 31 6 0 -0.908125 10.458263 2.139703 32 1 0 4.035964 11.799290 6.008450 33 1 0 0.825715 12.505573 3.456206 34 1 0 0.919320 7.960279 5.317117 35 1 0 -2.220485 8.950642 4.131626 36 1 0 -2.756229 7.023455 8.943615 37 1 0 -1.010033 6.833142 10.484831 38 1 0 0.659250 5.832723 11.987173 39 1 0 3.170992 4.943577 8.610100 40 1 0 1.477335 5.927303 7.100004 41 1 0 1.958714 8.715609 2.422270 42 1 0 0.471850 10.964761 -0.911452 43 1 0 -1.573595 11.558377 0.434845 44 1 0 -0.944857 11.045782 4.893639 45 1 0 -0.215955 10.058809 6.173023 46 1 0 -0.485697 6.482545 3.612163 47 1 0 -2.261899 6.493574 3.598131 48 1 0 -1.360920 7.421081 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652289 4.243739 4.787551 0.000000 5 N 5.466589 3.876694 5.517762 2.838367 0.000000 6 N 5.977987 5.185317 6.114054 3.095699 1.352147 7 N 7.655790 5.296351 5.429140 4.448998 2.190467 8 N 2.553428 5.242805 7.427181 2.771470 4.367526 9 N 9.349800 12.646141 13.145075 8.993071 10.098506 10 C 7.255471 5.830042 6.015736 4.042059 2.082865 11 C 6.608496 3.990770 5.078129 3.763970 1.344945 12 C 4.094830 3.022548 5.800236 2.419318 1.446603 13 C 4.035054 2.885070 4.878638 1.403316 2.487912 14 C 2.848250 2.997878 5.891213 2.440476 3.845624 15 C 3.718703 3.811898 5.633280 2.949673 5.044163 16 C 1.734157 4.212768 7.180144 2.946758 4.274537 17 C 1.718465 6.312733 9.542350 4.991414 5.931340 18 C 2.540033 6.323717 8.796567 4.085673 5.333452 19 C 8.192887 11.534235 12.250013 7.963460 9.106219 20 C 3.986614 7.605365 9.491292 4.753996 6.024914 21 C 4.705210 8.676822 10.828241 6.063598 6.993375 22 C 6.079428 9.900307 11.621303 6.945274 7.892293 23 C 6.761655 10.172932 11.210320 6.748317 7.941801 24 C 6.292601 9.281466 9.924694 5.602000 7.102825 25 C 4.975586 7.967900 8.994084 4.472919 6.095902 26 C 5.262916 2.374748 3.622078 2.357030 2.981272 27 C 6.428709 3.623307 2.346590 2.643853 3.599029 28 C 7.598582 4.076004 1.343637 4.028228 4.600625 29 C 7.839984 3.615090 2.350487 4.941568 5.075995 30 C 6.918809 2.342551 3.607344 4.793814 4.656338 31 C 5.594973 1.355356 4.064570 3.683343 3.646885 32 H 8.051877 6.904990 6.651114 4.770899 3.124340 33 H 6.774418 3.368106 4.859934 4.238420 2.133846 34 H 4.139536 4.783929 5.734632 0.973454 3.216807 35 H 2.846543 2.273824 6.228479 3.356641 4.118210 36 H 2.454835 7.222911 10.621081 6.054076 6.856514 37 H 4.433101 8.678380 11.348394 6.563543 7.238665 38 H 6.778873 10.754277 12.659945 7.962188 8.729988 39 H 7.115259 9.728508 9.772163 5.791058 7.435831 40 H 4.914250 7.362854 8.002626 3.636375 5.620030 41 H 6.572547 4.511692 2.587931 2.244652 3.715163 42 H 8.874286 4.501552 2.594514 5.984736 6.037924 43 H 7.356539 2.554680 4.505875 5.763236 5.390870 44 H 4.133842 2.331838 6.137823 3.359710 2.076119 45 H 3.536078 3.864924 6.737817 2.713843 2.043652 46 H 4.210922 4.653889 5.519029 2.609271 5.163142 47 H 3.469672 4.388376 6.610957 3.934997 5.954094 48 H 4.613229 3.479321 4.914862 3.342470 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418050 0.000000 9 N 9.114894 11.203584 7.625498 0.000000 10 C 1.319911 1.359459 5.741823 9.892533 0.000000 11 C 2.203864 1.320521 5.641919 11.270515 2.087289 12 C 2.435437 3.601308 3.344730 9.965416 3.472419 13 C 3.303309 4.372492 2.957976 9.973690 4.272760 14 C 4.627372 5.866905 2.475137 10.039001 5.723433 15 C 5.746360 6.874848 3.182900 10.375878 6.757498 16 C 4.744594 6.429256 1.302479 8.885835 6.003430 17 C 6.063111 8.059991 2.305037 7.760480 7.381437 18 C 5.260527 7.368931 1.379567 6.862786 6.565678 19 C 8.190592 10.336709 6.483222 1.159634 9.053885 20 C 5.623848 7.852346 2.463277 5.388114 6.850058 21 C 6.506162 8.760152 3.726222 4.831173 7.694551 22 C 7.214890 9.469880 4.871030 3.508441 8.295391 23 C 7.143216 9.353033 5.080212 2.595390 8.127021 24 C 6.346028 8.504701 4.247561 3.510250 7.326889 25 C 5.535546 7.715294 2.868343 4.833078 6.648065 26 C 4.006500 4.281189 4.423668 11.317554 4.601628 27 C 4.350215 4.329995 5.192402 11.495551 4.677931 28 C 5.415375 4.865900 6.543589 12.811325 5.495216 29 C 6.108856 5.333391 7.212180 13.893693 6.176475 30 C 5.870066 5.289941 6.683888 13.756052 6.118655 31 C 4.887229 4.783471 5.352542 12.532903 5.380522 32 H 2.098875 2.150929 6.372605 9.604345 1.080691 33 H 3.231963 2.147883 6.119680 12.209870 3.147005 34 H 3.242369 4.981874 1.940933 8.135443 4.357403 35 H 5.105778 6.107529 3.316851 10.932717 6.143376 36 H 6.933314 8.957750 3.347534 7.717313 8.240871 37 H 6.868938 9.080731 4.065238 5.634845 8.084213 38 H 8.032340 10.272231 5.828227 3.489523 9.082997 39 H 6.610673 8.651964 4.887953 3.492841 7.467626 40 H 5.150391 7.212419 2.524449 5.647086 6.232816 41 H 4.139051 4.397025 4.943534 10.696291 4.476684 42 H 7.045767 6.041402 8.287060 14.896868 6.985885 43 H 6.668371 5.972412 7.441550 14.664001 6.893694 44 H 3.259712 3.972871 4.039781 10.880218 4.124336 45 H 2.514034 4.193956 2.734330 9.117782 3.749463 46 H 5.639135 6.896829 3.003285 9.652977 6.632613 47 H 6.652389 7.873256 3.485999 10.573352 7.727697 48 H 6.077914 6.861598 4.185702 11.333288 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553606 0.000000 14 C 4.761324 2.550057 1.564036 0.000000 15 C 5.836562 3.921454 2.559726 1.535478 0.000000 16 C 5.440343 2.967210 2.521454 1.506361 2.487617 17 C 7.216853 4.772958 4.810981 3.917131 4.685164 18 C 6.660103 4.353715 4.258095 3.669364 4.360595 19 C 10.316067 8.894134 8.894569 8.911583 9.277886 20 C 7.360518 5.317588 5.263894 4.932121 5.495768 21 C 8.329502 6.337119 6.494177 6.138176 6.787858 22 C 9.198838 7.409557 7.556979 7.334836 7.902962 23 C 9.201048 7.604576 7.592226 7.529713 7.943112 24 C 8.332495 6.780532 6.574056 6.590288 6.879178 25 C 7.369338 5.594522 5.325814 5.230662 5.568205 26 C 3.217586 2.512081 1.526222 2.538032 3.004594 27 C 3.594284 3.566212 2.532648 3.629436 3.683470 28 C 4.229632 4.701106 3.806255 4.779593 4.687577 29 C 4.541558 5.062639 4.350429 5.133931 5.129477 30 C 4.243726 4.382541 3.848957 4.427861 4.662685 31 C 3.587127 3.107757 2.563075 3.125041 3.627838 32 H 3.130626 4.458664 5.201512 6.632114 7.611726 33 H 1.080526 2.857292 3.530631 4.814851 5.834477 34 H 4.346093 2.647231 1.924677 2.497889 3.087359 35 H 4.881456 2.752515 2.166793 1.092306 2.155049 36 H 8.141570 5.731094 5.870008 4.953893 5.685167 37 H 8.568736 6.484843 6.781995 6.303490 7.067947 38 H 10.027202 8.261964 8.513442 8.264616 8.883896 39 H 8.584788 7.244522 6.919472 7.065960 7.216359 40 H 6.835294 5.128281 4.622244 4.608492 4.788847 41 H 3.891033 3.804672 2.724043 3.871314 3.833887 42 H 5.365198 6.107087 5.433259 6.185848 6.097873 43 H 4.904067 5.065642 4.698152 5.102202 5.376021 44 H 2.740758 1.090564 2.189779 2.811713 4.229969 45 H 3.310524 1.090418 2.180628 2.759271 4.195804 46 H 6.011855 4.217487 2.779040 2.168628 1.091927 47 H 6.795797 4.716810 3.511152 2.172376 1.092462 48 H 5.800216 4.242996 2.824065 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596450 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035210 2.503634 3.719977 1.400001 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938901 3.764605 2.454499 2.420651 25 C 4.155225 3.756300 2.486662 3.721090 1.399563 26 C 3.866600 6.243137 5.750799 10.267275 6.753488 27 C 4.883228 7.243199 6.559687 10.510816 7.371006 28 C 6.139042 8.536734 7.913699 11.847689 8.752717 29 C 6.585592 8.990657 8.553621 12.890567 9.543812 30 C 5.873349 8.211419 7.955668 12.701684 9.082108 31 C 4.526569 6.845381 6.597952 11.457360 7.748654 32 H 6.796871 7.995150 7.091409 8.860828 7.165893 33 H 5.699443 7.612945 7.191136 11.224711 8.043355 34 H 2.465330 4.208091 3.188219 7.078566 3.782468 35 H 2.119893 4.265965 4.328696 9.791872 5.699093 36 H 3.490292 1.079728 2.208208 6.610726 2.939273 37 H 4.822891 2.753927 2.728914 4.585233 2.160665 38 H 6.860234 5.078122 4.649193 2.674221 3.403876 39 H 6.179575 5.875422 4.633396 2.675619 3.403750 40 H 3.776942 4.022119 2.685671 4.594856 2.150317 41 H 4.905700 7.147537 6.289742 9.754636 6.914171 42 H 7.651002 10.058588 9.631641 13.909772 10.615943 43 H 6.516163 8.768621 8.653597 13.591670 9.855016 44 H 3.360069 5.098161 4.953645 9.792552 6.061733 45 H 2.574936 3.925588 3.505202 8.033402 4.421393 46 H 2.772040 4.808919 4.204779 8.592072 5.104832 47 H 2.697992 4.502227 4.416587 9.465928 5.610538 48 H 3.440248 5.717165 5.413429 10.251422 6.539514 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046843 9.005005 7.912182 6.708807 27 C 8.684992 9.588930 9.348339 8.143256 7.066461 28 C 10.068215 10.972507 10.709580 9.484598 8.431902 29 C 10.821545 11.825503 11.689693 10.520376 9.386276 30 C 10.294526 11.398767 11.425352 10.350100 9.126757 31 C 8.937433 10.065872 10.152143 9.127185 7.871701 32 H 7.919845 8.351862 8.078753 7.333202 6.846662 33 H 9.042449 9.998616 10.057712 9.169828 8.123789 34 H 5.100135 5.985508 5.825324 4.715994 3.535721 35 H 6.793244 8.061653 8.386875 7.535408 6.162838 36 H 2.942328 4.261378 5.271729 5.279892 4.280023 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246936 9.035975 8.663394 7.405616 6.430591 42 H 11.899698 12.892593 12.728961 11.540104 10.427802 43 H 11.020176 12.176578 12.286732 11.258019 10.001999 44 H 6.998809 8.151618 8.473088 7.720546 6.495929 45 H 5.339592 6.428703 6.726426 6.025653 4.851447 46 H 6.463728 7.450383 7.320595 6.160134 4.928910 47 H 6.816346 7.972975 8.115168 7.141683 5.825863 48 H 7.845051 8.947096 8.939446 7.825682 6.543544 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574494 5.511329 6.296757 7.067139 7.117549 33 H 3.037147 3.513551 3.888569 3.882822 3.446262 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756838 4.038617 4.997265 5.053573 4.097522 36 H 7.296588 8.318243 9.606649 10.029988 9.206143 37 H 8.305450 9.122016 10.490550 11.129250 10.477957 38 H 10.017954 10.604740 11.989077 12.811823 12.339378 39 H 8.140788 8.187773 9.476530 10.605325 10.576467 40 H 5.904458 6.147503 7.491436 8.494948 8.326479 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986254 4.920866 4.979272 4.051858 45 H 3.461146 4.469738 5.690347 6.120155 5.428716 46 H 3.332325 3.678974 4.773057 5.479250 5.251499 47 H 4.011557 4.744169 5.669398 5.993668 5.430002 48 H 2.669588 3.206076 3.958819 4.274828 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419468 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992936 4.912377 0.000000 35 H 2.821872 7.126038 4.730017 3.499227 0.000000 36 H 7.842615 8.806683 8.543746 5.247741 5.211172 37 H 9.099068 8.376317 9.216725 5.630107 6.805308 38 H 10.992040 9.096551 10.831991 7.005981 8.928825 39 H 9.429581 7.383600 9.447049 5.001425 8.073496 40 H 7.129138 6.497561 7.548212 2.760988 5.623675 41 H 3.366816 5.165728 4.088586 3.167176 4.521376 42 H 3.386801 7.828435 4.644971 6.929807 6.061186 43 H 2.135332 7.911401 3.972719 6.557250 4.570004 44 H 2.816148 5.159376 2.707790 3.629714 2.568561 45 H 4.111731 4.597301 3.801687 2.534808 3.068139 46 H 4.260624 7.379389 6.166116 2.657939 3.061181 47 H 4.436042 8.580404 6.760002 3.902088 2.514660 48 H 3.080705 7.836370 5.637043 3.751637 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336828 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745895 4.297045 4.956070 2.473173 0.000000 41 H 8.223261 8.795569 10.074076 7.347591 5.466953 42 H 11.093996 12.212351 13.883352 11.584472 9.516849 43 H 9.714078 11.119698 13.085297 11.536962 9.243458 44 H 5.988530 7.000859 8.948038 8.245557 6.077326 45 H 4.831412 5.443085 7.240865 6.601239 4.560248 46 H 5.819989 6.901551 8.477851 6.381158 4.040646 47 H 5.394380 7.007789 8.907629 7.552393 5.154188 48 H 6.715049 8.126550 9.938003 8.087091 5.700685 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976010 4.531987 0.000000 45 H 4.538890 7.175208 6.084290 1.772636 0.000000 46 H 3.518177 6.439740 6.086292 4.761947 4.406861 47 H 4.912602 6.913844 6.011021 4.912793 4.850449 48 H 3.563285 5.176646 4.579743 4.426503 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729773 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503985654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5079453741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000042 0.000007 -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 7.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2407 73. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000038 0.000001031 0.000000596 2 9 0.000000248 0.000001631 0.000001091 3 9 -0.000000940 0.000000185 -0.000000304 4 8 -0.000000305 -0.000000076 -0.000000232 5 7 0.000000862 0.000000082 0.000000178 6 7 0.000001003 -0.000000947 0.000000067 7 7 0.000001263 -0.000000891 -0.000000076 8 7 -0.000000090 0.000000390 0.000000053 9 7 -0.000000213 -0.000002682 -0.000001719 10 6 0.000001758 -0.000001032 0.000000122 11 6 0.000001149 -0.000000447 0.000000710 12 6 0.000001076 0.000000423 0.000000195 13 6 -0.000000233 0.000000036 0.000000290 14 6 -0.000000369 0.000000945 0.000000391 15 6 -0.000001020 0.000001118 0.000000168 16 6 -0.000000347 0.000000875 0.000000021 17 6 0.000000221 0.000000503 0.000000284 18 6 -0.000000255 0.000000054 0.000000219 19 6 -0.000000192 -0.000002337 -0.000001453 20 6 -0.000000144 -0.000000609 -0.000000222 21 6 0.000000371 -0.000000673 -0.000000238 22 6 0.000000204 -0.000001302 -0.000000734 23 6 -0.000000298 -0.000001693 -0.000000959 24 6 -0.000000463 -0.000001476 -0.000001168 25 6 -0.000000404 -0.000001140 -0.000000702 26 6 -0.000000316 0.000000517 0.000000346 27 6 -0.000000371 0.000000286 -0.000000046 28 6 -0.000000741 0.000000689 -0.000000086 29 6 -0.000000373 0.000001037 0.000000505 30 6 -0.000000002 0.000001464 0.000000664 31 6 0.000000061 0.000001292 0.000000578 32 1 0.000001636 -0.000001698 -0.000000204 33 1 0.000001302 0.000000188 0.000000836 34 1 -0.000000247 -0.000000309 -0.000000215 35 1 -0.000000173 0.000001302 0.000000760 36 1 0.000000282 0.000000579 0.000000390 37 1 0.000000475 -0.000000411 -0.000000044 38 1 0.000000454 -0.000001437 -0.000000632 39 1 -0.000000752 -0.000001872 -0.000001386 40 1 -0.000000724 -0.000000829 -0.000000835 41 1 -0.000000637 -0.000000117 -0.000000324 42 1 -0.000000498 0.000001197 0.000000520 43 1 0.000000073 0.000001776 0.000001107 44 1 0.000000794 0.000000709 0.000000810 45 1 0.000000791 0.000000029 0.000000546 46 1 -0.000001362 0.000000766 -0.000000217 47 1 -0.000001300 0.000001506 0.000000231 48 1 -0.000001219 0.000001367 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000360 RMS 0.000000093 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= -1.35D-10 DEPred=-3.26D-11 R= 4.13D+00 Trust test= 4.13D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00021 0.00090 0.00229 0.00249 Eigenvalues --- 0.00526 0.00714 0.00845 0.00911 0.01098 Eigenvalues --- 0.01378 0.01567 0.01694 0.01831 0.01870 Eigenvalues --- 0.01911 0.01966 0.02020 0.02110 0.02134 Eigenvalues --- 0.02152 0.02179 0.02194 0.02211 0.02224 Eigenvalues --- 0.02260 0.02272 0.02312 0.02462 0.02507 Eigenvalues --- 0.02812 0.03045 0.03110 0.03973 0.04156 Eigenvalues --- 0.04230 0.04726 0.04973 0.05239 0.05423 Eigenvalues --- 0.05560 0.05611 0.05758 0.06351 0.06799 Eigenvalues --- 0.07368 0.07905 0.08424 0.09514 0.11147 Eigenvalues --- 0.11417 0.12283 0.12533 0.14364 0.14713 Eigenvalues --- 0.15455 0.15519 0.15665 0.15784 0.15829 Eigenvalues --- 0.15964 0.15997 0.16041 0.16297 0.16907 Eigenvalues --- 0.17223 0.18009 0.18480 0.19026 0.19651 Eigenvalues --- 0.20578 0.21735 0.21772 0.22028 0.22468 Eigenvalues --- 0.22568 0.22908 0.23491 0.23824 0.24397 Eigenvalues --- 0.24498 0.24968 0.25207 0.26623 0.27096 Eigenvalues --- 0.27496 0.28063 0.29478 0.29947 0.30297 Eigenvalues --- 0.31078 0.31804 0.32410 0.33742 0.34115 Eigenvalues --- 0.34258 0.34590 0.34718 0.34883 0.34996 Eigenvalues --- 0.35312 0.35469 0.35492 0.35546 0.35604 Eigenvalues --- 0.35621 0.35827 0.35864 0.35993 0.36355 Eigenvalues --- 0.37152 0.37363 0.37898 0.39049 0.40311 Eigenvalues --- 0.42525 0.42597 0.43029 0.43639 0.44703 Eigenvalues --- 0.45540 0.46195 0.46314 0.47312 0.47414 Eigenvalues --- 0.48119 0.48308 0.49032 0.50432 0.51377 Eigenvalues --- 0.51771 0.53637 0.54072 0.55687 0.60370 Eigenvalues --- 0.61927 0.63678 1.25864 Eigenvalue 1 is 6.25D-05 Eigenvector: D16 D14 D15 D19 D17 1 0.29347 0.27999 0.25928 0.22884 0.21536 D18 D34 D33 D35 D31 1 0.19466 0.19412 0.19265 0.18449 0.15760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-5.96073930D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37453 0.34028 -0.02401 0.00941 0.29979 Iteration 1 RMS(Cart)= 0.00007947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00001 0.00001 2.54159 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00001 0.00001 2.25785 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 -0.00001 -0.00001 1.95824 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 -0.00001 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92904 A13 2.14425 0.00000 0.00000 -0.00001 -0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20988 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95464 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00001 0.00001 1.93030 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00001 0.00001 1.90768 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92726 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00001 0.00001 1.92180 A34 1.92641 0.00000 0.00000 -0.00001 -0.00001 1.92640 A35 1.92847 0.00000 0.00000 -0.00001 -0.00001 1.92846 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00001 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 -0.00001 -0.00001 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 -0.00001 -0.00001 2.11058 A44 2.24634 0.00000 0.00000 0.00001 0.00001 2.24635 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08169 0.00000 0.00000 -0.00001 -0.00001 2.08168 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 -0.00001 -0.00001 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 A85 3.14273 0.00000 0.00000 0.00002 0.00002 3.14275 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 -0.00001 -0.00002 3.12821 D3 0.00821 0.00000 0.00000 0.00001 0.00001 0.00822 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11210 D5 1.24441 0.00000 -0.00001 -0.00002 -0.00003 1.24438 D6 -0.87052 0.00000 -0.00001 -0.00002 -0.00003 -0.87055 D7 -2.97054 0.00000 -0.00001 0.00000 -0.00001 -2.97055 D8 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00001 0.00001 -0.00699 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D13 0.06792 0.00000 0.00000 0.00000 0.00000 0.06792 D14 -1.59320 0.00000 0.00001 -0.00006 -0.00006 -1.59325 D15 2.54810 0.00000 0.00001 -0.00007 -0.00006 2.54804 D16 0.50352 0.00000 0.00001 -0.00007 -0.00006 0.50346 D17 1.47275 0.00000 0.00001 -0.00006 -0.00005 1.47270 D18 -0.66913 0.00000 0.00001 -0.00006 -0.00006 -0.66919 D19 -2.71371 0.00000 0.00001 -0.00007 -0.00006 -2.71377 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13588 D24 0.00491 0.00000 0.00000 -0.00001 -0.00001 0.00490 D25 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00000 0.00001 0.00001 -3.13631 D28 0.01484 0.00000 0.00000 0.00001 0.00001 0.01485 D29 -3.13715 0.00000 0.00000 0.00003 0.00003 -3.13712 D30 0.94171 0.00000 0.00000 -0.00002 -0.00002 0.94170 D31 3.06487 0.00000 0.00000 -0.00002 -0.00002 3.06485 D32 -1.10220 0.00000 0.00000 -0.00003 -0.00003 -1.10223 D33 3.06789 0.00000 0.00000 -0.00001 -0.00001 3.06788 D34 -1.09214 0.00000 0.00000 -0.00002 -0.00001 -1.09215 D35 1.02398 0.00000 0.00000 -0.00003 -0.00002 1.02395 D36 -1.11996 0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00320 0.00000 0.00000 -0.00001 -0.00001 1.00319 D38 3.11931 0.00000 0.00000 -0.00002 -0.00002 3.11929 D39 -1.03719 0.00000 0.00000 0.00001 0.00001 -1.03718 D40 1.09454 0.00000 0.00000 0.00001 0.00000 1.09454 D41 -3.12573 0.00000 0.00000 0.00001 0.00001 -3.12572 D42 3.13164 0.00000 0.00000 0.00001 0.00001 3.13165 D43 -1.01982 0.00000 0.00000 0.00001 0.00001 -1.01981 D44 1.04310 0.00000 0.00000 0.00002 0.00001 1.04311 D45 1.02736 0.00000 0.00000 0.00000 0.00000 1.02736 D46 -3.12410 0.00000 0.00000 0.00000 0.00000 -3.12410 D47 -1.06118 0.00000 0.00000 0.00001 0.00001 -1.06118 D48 -0.03122 0.00000 0.00000 0.00005 0.00005 -0.03118 D49 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13942 D50 2.04157 0.00000 0.00000 0.00005 0.00005 2.04162 D51 -1.06663 0.00000 0.00000 0.00001 0.00001 -1.06662 D52 -2.13256 0.00000 0.00000 0.00005 0.00005 -2.13251 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00485 0.00000 0.00000 0.00003 0.00003 1.00488 D55 3.10197 0.00000 0.00000 0.00003 0.00003 3.10200 D56 -1.08960 0.00000 0.00000 0.00002 0.00002 -1.08958 D57 -1.13364 0.00000 0.00000 0.00002 0.00002 -1.13362 D58 0.96348 0.00000 0.00000 0.00002 0.00002 0.96350 D59 3.05509 0.00000 0.00000 0.00001 0.00001 3.05511 D60 3.08273 0.00000 0.00000 0.00002 0.00002 3.08275 D61 -1.10334 0.00000 0.00000 0.00002 0.00002 -1.10332 D62 0.98828 0.00000 0.00000 0.00001 0.00001 0.98829 D63 2.36778 0.00000 0.00002 0.00002 0.00004 2.36782 D64 -0.78839 0.00000 0.00002 0.00001 0.00003 -0.78836 D65 -1.76714 0.00000 0.00002 0.00003 0.00005 -1.76709 D66 1.35988 0.00000 0.00002 0.00001 0.00003 1.35991 D67 0.30779 0.00000 0.00002 0.00002 0.00004 0.30784 D68 -2.84837 0.00000 0.00002 0.00001 0.00003 -2.84834 D69 -0.01460 0.00000 0.00000 -0.00001 -0.00001 -0.01461 D70 3.13829 0.00000 0.00000 -0.00004 -0.00004 3.13825 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10360 D72 -0.02669 0.00000 0.00000 -0.00003 -0.00003 -0.02673 D73 2.83211 0.00000 -0.00001 -0.00005 -0.00006 2.83204 D74 -0.30781 0.00000 -0.00001 -0.00004 -0.00005 -0.30786 D75 -0.32129 0.00000 -0.00001 -0.00002 -0.00003 -0.32133 D76 2.82198 0.00000 -0.00001 -0.00001 -0.00002 2.82196 D77 3.13136 0.00000 0.00000 0.00003 0.00003 3.13139 D78 -0.02954 0.00000 0.00000 0.00001 0.00001 -0.02953 D79 -0.01190 0.00000 0.00000 0.00002 0.00002 -0.01188 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11038 D81 -3.13498 0.00000 0.00000 -0.00002 -0.00002 -3.13500 D82 0.00075 0.00000 0.00000 -0.00003 -0.00003 0.00071 D83 0.00825 0.00000 0.00000 -0.00001 -0.00001 0.00825 D84 -3.13920 0.00000 0.00000 -0.00002 -0.00002 -3.13922 D85 0.00727 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13901 0.00000 0.00000 -0.00003 -0.00003 3.13899 D87 -3.11526 0.00000 0.00000 0.00001 0.00001 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01647 D89 3.13891 0.00000 0.00000 0.00001 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00002 0.00001 0.00715 D92 -3.13068 0.00000 0.00000 0.00001 0.00001 -3.13067 D93 3.14069 0.00000 0.00000 0.00001 0.00001 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00001 0.00001 -0.00467 D96 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D97 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D100 0.00308 0.00000 0.00000 0.00001 0.00001 0.00309 D101 -3.10865 0.00000 0.00000 -0.00003 -0.00003 -3.10868 D102 0.02607 0.00000 0.00000 -0.00002 -0.00002 0.02605 D103 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D104 3.13607 0.00000 0.00000 0.00002 0.00001 3.13608 D105 -0.02359 0.00000 0.00000 0.00003 0.00003 -0.02356 D106 3.10729 0.00000 0.00000 0.00004 0.00004 3.10733 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D111 0.00513 0.00000 0.00000 -0.00001 -0.00001 0.00512 D112 -3.13458 0.00000 0.00000 -0.00002 -0.00002 -3.13460 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13960 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00053 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13203 0.00000 0.00000 0.00001 0.00000 3.13204 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-2.621626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925888 6.672827 2 9 0 -2.016707 10.808461 2.836484 3 9 0 2.401725 9.484220 -0.008913 4 8 0 1.073573 8.395202 4.459959 5 7 0 1.118840 11.162705 5.088491 6 7 0 2.141135 10.899677 5.933494 7 7 0 2.716717 12.529551 4.474769 8 7 0 -0.509349 7.358187 6.484836 9 7 0 3.786700 4.285003 11.984620 10 6 0 3.070498 11.743830 5.526247 11 6 0 1.482801 12.129559 4.227322 12 6 0 -0.105848 10.394593 5.141482 13 6 0 -0.065398 9.168587 4.188090 14 6 0 -1.363884 8.315550 4.368342 15 6 0 -1.368288 7.099418 3.430955 16 6 0 -1.496627 7.856788 5.796991 17 6 0 -2.208074 7.236840 8.038164 18 6 0 -0.889405 7.009007 7.764225 19 6 0 2.996939 4.748178 11.272933 20 6 0 0.111127 6.432754 8.681717 21 6 0 -0.107175 6.404052 10.064296 22 6 0 0.833371 5.849691 10.917483 23 6 0 2.017886 5.320681 10.392535 24 6 0 2.251804 5.352543 9.013705 25 6 0 1.302022 5.905726 8.169083 26 6 0 0.056818 9.654423 2.746428 27 6 0 1.182275 9.332441 1.990185 28 6 0 1.304572 9.809477 0.695231 29 6 0 0.340737 10.608759 0.103092 30 6 0 -0.787704 10.936474 0.846333 31 6 0 -0.908134 10.458318 2.139737 32 1 0 4.035998 11.799182 6.008573 33 1 0 0.825847 12.505510 3.456214 34 1 0 0.919349 7.960287 5.317091 35 1 0 -2.220465 8.950657 4.131620 36 1 0 -2.756293 7.023294 8.943519 37 1 0 -1.010079 6.833122 10.484793 38 1 0 0.659237 5.832833 11.987176 39 1 0 3.171021 4.943639 8.610139 40 1 0 1.477338 5.927259 7.100005 41 1 0 1.958666 8.715586 2.422196 42 1 0 0.471724 10.964753 -0.911481 43 1 0 -1.573645 11.558439 0.434898 44 1 0 -0.944813 11.045792 4.893689 45 1 0 -0.215927 10.058771 6.173042 46 1 0 -0.485702 6.482547 3.612122 47 1 0 -2.261905 6.493619 3.598070 48 1 0 -1.360894 7.421136 2.387148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727187 5.419634 0.000000 4 O 4.652314 4.243738 4.787564 0.000000 5 N 5.466643 3.876684 5.517847 2.838340 0.000000 6 N 5.978019 5.185310 6.114215 3.095705 1.352147 7 N 7.655845 5.296360 5.429241 4.448931 2.190465 8 N 2.553434 5.242804 7.427189 2.771492 4.367509 9 N 9.349802 12.646083 13.145145 8.993071 10.098359 10 C 7.255507 5.830043 6.015903 4.042028 2.082860 11 C 6.608563 3.990775 5.078180 3.763909 1.344949 12 C 4.094881 3.022530 5.800282 2.419312 1.446604 13 C 4.035078 2.885070 4.878642 1.403314 2.487901 14 C 2.848244 2.997894 5.891176 2.440478 3.845624 15 C 3.718666 3.811934 5.633202 2.949676 5.044158 16 C 1.734158 4.212773 7.180125 2.946773 4.274544 17 C 1.718460 6.312731 9.542348 4.991449 5.931386 18 C 2.540029 6.323709 8.796584 4.085706 5.333461 19 C 8.192888 11.534181 12.250078 7.963462 9.106082 20 C 3.986607 7.605343 9.491329 4.754024 6.024881 21 C 4.705200 8.676773 10.828275 6.063615 6.993320 22 C 6.079422 9.900247 11.621345 6.945282 7.892196 23 C 6.761653 10.172885 11.210375 6.748323 7.941689 24 C 6.292602 9.281448 9.924760 5.602017 7.102738 25 C 4.975586 7.967897 8.994142 4.472950 6.095854 26 C 5.262918 2.374746 3.622080 2.357035 2.981285 27 C 6.428698 3.623305 2.346590 2.643864 3.599082 28 C 7.598558 4.076006 1.343635 4.028239 4.600701 29 C 7.839949 3.615087 2.350490 4.941576 5.076072 30 C 6.918783 2.342549 3.607346 4.793820 4.656393 31 C 5.594965 1.355356 4.064570 3.683346 3.646907 32 H 8.051901 6.904992 6.651318 4.770875 3.124334 33 H 6.774490 3.368109 4.859906 4.238338 2.133846 34 H 4.139568 4.783923 5.734642 0.973453 3.216758 35 H 2.846541 2.273835 6.228429 3.356638 4.118217 36 H 2.454825 7.222905 10.621080 6.054115 6.856575 37 H 4.433092 8.678320 11.348417 6.563559 7.238622 38 H 6.778865 10.754195 12.659978 7.962186 8.729870 39 H 7.115260 9.728501 9.772243 5.791076 7.435740 40 H 4.914255 7.362886 8.002698 3.636428 5.620018 41 H 6.572539 4.511690 2.587932 2.244664 3.715216 42 H 8.874243 4.501550 2.594515 5.984746 6.038013 43 H 7.356511 2.554680 4.505876 5.763241 5.390920 44 H 4.133903 2.331819 6.137860 3.359707 2.076121 45 H 3.536136 3.864901 6.737861 2.713839 2.043654 46 H 4.210879 4.653936 5.518983 2.609294 5.163148 47 H 3.469615 4.388393 6.610859 3.935007 5.954087 48 H 4.613195 3.479362 4.914745 3.342451 5.238861 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457711 6.418012 0.000000 9 N 9.114709 11.203361 7.625491 0.000000 10 C 1.319909 1.359458 5.741781 9.892301 0.000000 11 C 2.203869 1.320520 5.641899 11.270346 2.087289 12 C 2.435431 3.601309 3.344723 9.965318 3.472413 13 C 3.303316 4.372463 2.957987 9.973662 4.272749 14 C 4.627372 5.866893 2.475141 10.039000 5.723425 15 C 5.746366 6.874821 3.182912 10.375934 6.757487 16 C 4.744588 6.429250 1.302480 8.885829 6.003418 17 C 6.063137 8.060034 2.305043 7.760488 7.381464 18 C 5.260519 7.368925 1.379568 6.862790 6.565663 19 C 8.190418 10.336505 6.483214 1.159635 9.053670 20 C 5.623794 7.852290 2.463271 5.388120 6.849992 21 C 6.506078 8.760075 3.726211 4.831178 7.694460 22 C 7.214759 9.469746 4.871018 3.508445 8.295241 23 C 7.143069 9.352868 5.080203 2.595393 8.126844 24 C 6.345915 8.504559 4.247557 3.510255 7.326743 25 C 5.535478 7.715204 2.868343 4.833083 6.647973 26 C 4.006548 4.281189 4.423679 11.317547 4.601661 27 C 4.350325 4.330032 5.192414 11.495582 4.678025 28 C 5.415512 4.865990 6.543597 12.811365 5.495355 29 C 6.108982 5.333505 7.212179 13.893713 6.176617 30 C 5.870151 5.290029 6.683887 13.756042 6.118754 31 C 4.887272 4.783505 5.352544 12.532877 5.380567 32 H 2.098869 2.150929 6.372554 9.604071 1.080690 33 H 3.231966 2.147888 6.119660 12.209713 3.147007 34 H 3.242334 4.981788 1.940961 8.135439 4.357337 35 H 5.105779 6.107536 3.316852 10.932702 6.143377 36 H 6.933354 8.957814 3.347542 7.717337 8.240916 37 H 6.868867 9.080677 4.065228 5.634845 8.084140 38 H 8.032185 10.272075 5.828211 3.489529 9.082822 39 H 6.610558 8.651806 4.887952 3.492848 7.467468 40 H 5.150370 7.212364 2.524463 5.647090 6.232766 41 H 4.139174 4.397047 4.943548 10.696342 4.476781 42 H 7.045910 6.041545 8.287058 14.896897 6.986052 43 H 6.668443 5.972506 7.441545 14.663978 6.893786 44 H 3.259696 3.972887 4.039778 10.880109 4.124331 45 H 2.514010 4.193958 2.734312 9.117668 3.749447 46 H 5.639156 6.896804 3.003297 9.653048 6.632611 47 H 6.652392 7.873230 3.486023 10.573450 7.727684 48 H 6.077913 6.861558 4.185706 11.333336 6.940955 11 12 13 14 15 11 C 0.000000 12 C 2.523807 0.000000 13 C 3.341529 1.553604 0.000000 14 C 4.761320 2.550063 1.564042 0.000000 15 C 5.836542 3.921459 2.559733 1.535478 0.000000 16 C 5.440351 2.967223 2.521467 1.506361 2.487611 17 C 7.216909 4.773000 4.811006 3.917126 4.685137 18 C 6.660113 4.353727 4.258112 3.669361 4.360589 19 C 10.315912 8.894042 8.894545 8.911583 9.277939 20 C 7.360484 5.317566 5.263899 4.932118 5.495782 21 C 8.329449 6.337074 6.494166 6.138162 6.787868 22 C 9.198737 7.409484 7.556957 7.334824 7.902988 23 C 9.200924 7.604498 7.592207 7.529709 7.943153 24 C 8.332393 6.780479 6.574053 6.590296 6.879224 25 C 7.369278 5.594497 5.325825 5.230673 5.568241 26 C 3.217572 2.512090 1.526224 2.538026 3.004589 27 C 3.594296 3.566245 2.532651 3.629411 3.683420 28 C 4.229682 4.701148 3.806260 4.779562 4.687514 29 C 4.541631 5.062675 4.350431 5.133897 5.129416 30 C 4.243787 4.382565 3.848960 4.427840 4.662655 31 C 3.587147 3.107764 2.563076 3.125034 3.627837 32 H 3.130626 4.458655 5.201504 6.632102 7.611715 33 H 1.080525 2.857299 3.530583 4.814838 5.834441 34 H 4.346021 2.647208 1.924671 2.497897 3.087375 35 H 4.881470 2.752522 2.166793 1.092304 2.155047 36 H 8.141645 5.731143 5.870035 4.953885 5.685131 37 H 8.568701 6.484803 6.781982 6.303471 7.067946 38 H 10.027081 8.261872 8.513407 8.264596 8.883919 39 H 8.584673 7.244470 6.919473 7.065974 7.216415 40 H 6.835266 5.128291 4.622282 4.608521 4.788890 41 H 3.891033 3.804708 2.724046 3.871285 3.833825 42 H 5.365290 6.107130 5.433261 6.185811 6.097803 43 H 4.904133 5.065660 4.698154 5.102187 5.376002 44 H 2.740785 1.090561 2.189781 2.811731 4.229988 45 H 3.310539 1.090417 2.180624 2.759269 4.195801 46 H 6.011840 4.217504 2.779065 2.168634 1.091928 47 H 6.795778 4.716811 3.511156 2.172370 1.092461 48 H 5.800180 4.242988 2.824054 2.173733 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226536 1.365957 0.000000 19 C 7.735731 6.614327 5.703161 0.000000 20 C 3.596442 2.537599 1.474762 4.228487 0.000000 21 C 4.717087 3.035214 2.503633 3.719979 1.400001 22 C 5.973004 4.411921 3.775580 2.453712 2.420795 23 C 6.316856 5.203217 4.267411 1.435759 2.792729 24 C 5.537980 4.938903 3.764606 2.454505 2.420654 25 C 4.155226 3.756298 2.486662 3.721094 1.399565 26 C 3.866602 6.243149 5.750813 10.267270 6.753499 27 C 4.883221 7.243209 6.559707 10.510846 7.371035 28 C 6.139028 8.536733 7.913713 11.847727 8.752744 29 C 6.585570 8.990642 8.553621 12.890584 9.543823 30 C 5.873334 8.211406 7.955663 12.701674 9.082106 31 C 4.526565 6.845379 6.597952 11.457336 7.748649 32 H 6.796851 7.995164 7.091382 8.860575 7.165812 33 H 5.699451 7.613004 7.191147 11.224568 8.043325 34 H 2.465351 4.208134 3.188259 7.078565 3.782498 35 H 2.119894 4.265960 4.328689 9.791858 5.699083 36 H 3.490288 1.079728 2.208214 6.610749 2.939282 37 H 4.822873 2.753937 2.728916 4.585232 2.160666 38 H 6.860214 5.078130 4.649192 2.674224 3.403879 39 H 6.179578 5.875422 4.633397 2.675627 3.403753 40 H 3.776957 4.022115 2.685673 4.594861 2.150319 41 H 4.905693 7.147553 6.289769 9.754685 6.914212 42 H 7.650977 10.058569 9.631639 13.909797 10.615955 43 H 6.516149 8.768602 8.653587 13.591648 9.855006 44 H 3.360089 5.098203 4.953654 9.792451 6.061707 45 H 2.574943 3.925637 3.505210 8.033293 4.421359 46 H 2.772032 4.808885 4.204771 8.592139 5.104848 47 H 2.697987 4.502190 4.416586 9.466020 5.610567 48 H 3.440239 5.717138 5.413419 10.251467 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399464 0.000000 24 C 2.788224 2.425589 1.398895 0.000000 25 C 2.413710 2.788634 2.408003 1.386175 0.000000 26 C 8.008932 9.046831 9.005002 7.912198 6.708833 27 C 8.685011 9.588949 9.348367 8.143298 7.066506 28 C 10.068233 10.972528 10.709613 9.484646 8.431948 29 C 10.821542 11.825501 11.689707 10.520408 9.386309 30 C 10.294504 11.398742 11.425343 10.350114 9.126777 31 C 8.937406 10.065838 10.152122 9.127188 7.871715 32 H 7.919735 8.351686 8.078545 7.333029 6.846551 33 H 9.042404 9.998526 10.057598 9.169732 8.123733 34 H 5.100154 5.985516 5.825328 4.716007 3.535749 35 H 6.793220 8.061628 8.386859 7.535407 6.162843 36 H 2.942351 4.261404 5.271748 5.279902 4.280027 37 H 1.084506 2.133697 3.385936 3.872479 3.401233 38 H 2.147358 1.083905 2.156643 3.407122 3.872509 39 H 3.872202 3.407254 2.156112 1.083987 2.147859 40 H 3.394854 3.872190 3.391296 2.142975 1.083572 41 H 8.246974 9.036014 8.663440 7.405671 6.430646 42 H 11.899697 12.892596 12.728981 11.540142 10.427837 43 H 11.020143 12.176540 12.286711 11.258025 10.002012 44 H 6.998754 8.151533 8.473004 7.720490 6.495903 45 H 5.339537 6.428616 6.726332 6.025582 4.851405 46 H 6.463744 7.450420 7.320648 6.160190 4.928953 47 H 6.816375 7.973029 8.115242 7.141759 5.825921 48 H 7.845053 8.947114 8.939479 7.825721 6.543574 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405897 1.385433 0.000000 29 C 2.824641 2.428640 1.385084 0.000000 30 C 2.442793 2.786061 2.381297 1.390390 0.000000 31 C 1.394795 2.379028 2.720966 2.393791 1.384208 32 H 5.574536 5.511441 6.296921 7.067302 7.117660 33 H 3.037088 3.513495 3.888547 3.882837 3.446288 34 H 3.197242 3.608357 4.992943 5.876646 5.635547 35 H 2.756820 4.038582 4.997221 5.053523 4.097485 36 H 7.296600 8.318253 9.606648 10.029970 9.206126 37 H 8.305437 9.122027 10.490558 11.129234 10.477922 38 H 10.017928 10.604747 11.989086 12.811806 12.339335 39 H 8.140813 8.187825 9.476591 10.605373 10.576496 40 H 5.904512 6.147568 7.491501 8.495004 8.326528 41 H 2.145592 1.081632 2.146356 3.402946 3.867588 42 H 3.907609 3.404260 2.147049 1.083165 2.162607 43 H 3.409819 3.868990 3.377984 2.162602 1.083431 44 H 2.747709 3.986278 4.920900 4.979303 4.051880 45 H 3.461151 4.469767 5.690384 6.120184 5.428731 46 H 3.332349 3.678957 4.773028 5.479226 5.251501 47 H 4.011540 4.744110 5.669316 5.993579 5.429943 48 H 2.669562 3.205991 3.958720 4.274740 3.880755 31 32 33 34 35 31 C 0.000000 32 H 6.419520 0.000000 33 H 2.988443 4.161551 0.000000 34 H 4.435699 4.992872 4.912296 0.000000 35 H 2.821852 7.126035 4.730028 3.499229 0.000000 36 H 7.842610 8.806716 8.543825 5.247788 5.211163 37 H 9.099032 8.376227 9.216698 5.630127 6.805277 38 H 10.991989 9.096348 10.831883 7.005981 8.928789 39 H 9.429596 7.383414 9.446940 5.001436 8.073502 40 H 7.129182 6.497496 7.548182 2.761040 5.623699 41 H 3.366814 5.165847 4.088521 3.167186 4.521340 42 H 3.386800 7.828631 4.645007 6.929811 6.061132 43 H 2.135334 7.911505 3.972765 6.557250 4.569973 44 H 2.816154 5.159364 2.707831 3.629698 2.568585 45 H 4.111731 4.597276 3.801707 2.534785 3.068141 46 H 4.260648 7.379387 6.166081 2.657969 3.061184 47 H 4.436020 8.580391 6.759968 3.902118 2.514643 48 H 3.080695 7.836354 5.636985 3.751633 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336868 0.000000 38 H 4.727250 2.458526 0.000000 39 H 6.290402 4.956417 4.301640 0.000000 40 H 4.745890 4.297048 4.956072 2.473171 0.000000 41 H 8.223281 8.795600 10.074107 7.347654 5.467023 42 H 11.093972 12.212336 13.883339 11.584526 9.516906 43 H 9.714053 11.119650 13.085238 11.536984 9.243503 44 H 5.988579 7.000806 8.947931 8.245505 6.077337 45 H 4.831472 5.443040 7.240761 6.601169 4.560241 46 H 5.819947 6.901556 8.477886 6.381225 4.040693 47 H 5.394331 7.007802 8.907683 7.552480 5.154246 48 H 6.715014 8.126541 9.938017 8.087141 5.700723 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468594 5.976047 4.532004 0.000000 45 H 4.538925 7.175244 6.084299 1.772633 0.000000 46 H 3.518142 6.439707 6.086300 4.761975 4.406865 47 H 4.912538 6.913741 6.010970 4.912804 4.850444 48 H 3.563187 5.176549 4.579719 4.426512 4.754057 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774111 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322643 0.0729778 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5492779956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5068248848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000047 -0.000018 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3522 705. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3043 2472. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000001425 -0.000001985 2 9 0.000000229 0.000001478 0.000001195 3 9 -0.000000279 -0.000000170 -0.000001055 4 8 0.000000709 0.000000114 -0.000001091 5 7 -0.000001102 0.000001567 0.000001584 6 7 0.000000244 -0.000000500 -0.000002196 7 7 0.000001827 0.000001357 0.000000474 8 7 -0.000004053 0.000001637 -0.000000467 9 7 -0.000000785 -0.000001744 -0.000002144 10 6 0.000003714 -0.000000962 0.000000314 11 6 -0.000000129 -0.000005737 0.000002831 12 6 0.000002892 0.000000492 -0.000001466 13 6 -0.000004884 -0.000001675 -0.000000424 14 6 0.000002933 0.000001453 0.000000980 15 6 -0.000000796 0.000002049 0.000000297 16 6 -0.000000154 0.000001702 -0.000001154 17 6 0.000000561 0.000000357 0.000001450 18 6 0.000001440 -0.000000098 0.000001690 19 6 -0.000001142 -0.000002810 -0.000002908 20 6 0.000000964 -0.000002199 0.000001177 21 6 0.000002115 0.000000120 0.000000036 22 6 0.000002096 -0.000001935 -0.000003251 23 6 -0.000000085 -0.000001876 -0.000000478 24 6 -0.000001691 -0.000000642 0.000001535 25 6 -0.000001183 -0.000002180 -0.000000133 26 6 0.000000355 -0.000001631 0.000000683 27 6 0.000001007 -0.000000065 0.000000294 28 6 -0.000004131 0.000001686 0.000001266 29 6 0.000002337 0.000000612 -0.000001156 30 6 0.000000590 0.000001520 0.000001282 31 6 -0.000001376 0.000002413 0.000000983 32 1 0.000002658 -0.000001220 -0.000000155 33 1 0.000001883 0.000000741 0.000000659 34 1 -0.000000034 -0.000001320 0.000000742 35 1 -0.000001346 0.000001854 0.000000830 36 1 0.000001627 0.000000439 0.000000908 37 1 -0.000000695 -0.000000039 -0.000000387 38 1 0.000000319 -0.000002105 -0.000000553 39 1 -0.000000709 -0.000001806 -0.000001160 40 1 -0.000000604 -0.000000039 -0.000001029 41 1 -0.000000756 0.000000412 -0.000000271 42 1 -0.000000611 0.000001265 0.000001298 43 1 -0.000000348 0.000001488 0.000001050 44 1 -0.000000693 0.000001462 -0.000000001 45 1 0.000001212 0.000000260 0.000001138 46 1 -0.000001758 0.000001547 -0.000000323 47 1 -0.000001630 0.000000748 0.000000079 48 1 -0.000000992 0.000000556 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005737 RMS 0.000001558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003321 RMS 0.000000894 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 6.91D-10 DEPred=-2.62D-11 R=-2.63D+01 Trust test=-2.63D+01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00025 0.00091 0.00161 0.00316 0.00343 Eigenvalues --- 0.00454 0.00709 0.00900 0.01160 0.01309 Eigenvalues --- 0.01483 0.01649 0.01775 0.01801 0.01897 Eigenvalues --- 0.01931 0.02020 0.02074 0.02139 0.02151 Eigenvalues --- 0.02174 0.02195 0.02211 0.02225 0.02231 Eigenvalues --- 0.02262 0.02289 0.02356 0.02508 0.02527 Eigenvalues --- 0.02570 0.02885 0.03346 0.03804 0.04219 Eigenvalues --- 0.04556 0.04885 0.05270 0.05385 0.05486 Eigenvalues --- 0.05527 0.05599 0.05866 0.06091 0.06561 Eigenvalues --- 0.06864 0.07838 0.08414 0.09265 0.10901 Eigenvalues --- 0.11627 0.13203 0.13987 0.14544 0.14878 Eigenvalues --- 0.15364 0.15466 0.15588 0.15761 0.15832 Eigenvalues --- 0.15935 0.16001 0.16036 0.16080 0.16861 Eigenvalues --- 0.17233 0.17904 0.18234 0.19474 0.20168 Eigenvalues --- 0.21566 0.21828 0.21974 0.22210 0.22237 Eigenvalues --- 0.22768 0.23378 0.23511 0.24069 0.24340 Eigenvalues --- 0.24590 0.24965 0.25032 0.25960 0.26611 Eigenvalues --- 0.27609 0.28233 0.29042 0.29903 0.30844 Eigenvalues --- 0.31162 0.33023 0.33422 0.33659 0.34128 Eigenvalues --- 0.34401 0.34553 0.34693 0.34763 0.35173 Eigenvalues --- 0.35433 0.35483 0.35511 0.35551 0.35590 Eigenvalues --- 0.35668 0.35721 0.35941 0.36151 0.36401 Eigenvalues --- 0.36619 0.37768 0.38496 0.39392 0.40171 Eigenvalues --- 0.41941 0.42427 0.42646 0.42823 0.43502 Eigenvalues --- 0.45548 0.45654 0.46394 0.47040 0.47534 Eigenvalues --- 0.47891 0.48031 0.48345 0.48944 0.50666 Eigenvalues --- 0.52022 0.53358 0.54043 0.55355 0.58283 Eigenvalues --- 0.62073 0.65036 1.25960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-3.99879912D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02019 0.63713 0.37064 -0.03518 0.00723 Iteration 1 RMS(Cart)= 0.00006278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54159 0.00000 -0.00001 0.00000 -0.00001 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00001 2.93589 R19 2.06086 0.00000 0.00001 0.00000 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 -0.00001 0.00000 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25785 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95824 0.00000 0.00001 0.00000 0.00001 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00001 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92904 0.00000 0.00001 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00001 0.00000 0.00001 2.14425 A14 2.20988 0.00000 -0.00001 0.00000 -0.00001 2.20987 A15 1.95464 0.00000 0.00001 0.00000 0.00001 1.95466 A16 1.90276 0.00000 0.00000 0.00001 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00001 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86862 0.00000 -0.00001 0.00000 -0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90768 0.00000 -0.00001 0.00000 -0.00001 1.90767 A26 1.92726 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 -0.00001 1.94334 A28 1.92684 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91509 0.00000 0.00001 0.00000 0.00001 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92180 0.00000 -0.00001 0.00000 -0.00001 1.92179 A34 1.92640 0.00000 0.00001 0.00000 0.00001 1.92641 A35 1.92846 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 -0.00001 0.00000 -0.00001 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 -0.00001 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14461 A41 2.15394 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11058 0.00000 0.00001 0.00000 0.00001 2.11059 A44 2.24635 0.00000 -0.00001 0.00000 -0.00001 2.24634 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08168 0.00000 0.00001 0.00000 0.00001 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07679 0.00000 0.00001 0.00000 0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00001 2.09196 A58 2.09377 0.00000 0.00000 0.00000 -0.00001 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00001 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 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0.00000 -0.00001 0.00001 0.00000 -2.84834 D69 -0.01461 0.00000 0.00001 0.00000 0.00001 -0.01459 D70 3.13825 0.00000 0.00004 0.00000 0.00004 3.13829 D71 3.10360 0.00000 0.00000 0.00000 0.00000 3.10360 D72 -0.02673 0.00000 0.00003 0.00000 0.00003 -0.02670 D73 2.83204 0.00000 0.00005 0.00000 0.00005 2.83210 D74 -0.30786 0.00000 0.00003 0.00001 0.00004 -0.30782 D75 -0.32133 0.00000 0.00002 0.00001 0.00002 -0.32130 D76 2.82196 0.00000 0.00000 0.00001 0.00001 2.82197 D77 3.13139 0.00000 -0.00003 0.00001 -0.00003 3.13137 D78 -0.02953 0.00000 -0.00001 0.00001 0.00000 -0.02953 D79 -0.01188 0.00000 -0.00002 0.00000 -0.00002 -0.01189 D80 3.11038 0.00000 0.00000 0.00001 0.00001 3.11039 D81 -3.13500 0.00000 0.00002 -0.00001 0.00001 -3.13499 D82 0.00071 0.00000 0.00003 -0.00001 0.00002 0.00074 D83 0.00825 0.00000 0.00001 -0.00001 0.00000 0.00824 D84 -3.13922 0.00000 0.00002 0.00000 0.00001 -3.13921 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13899 0.00000 0.00003 0.00000 0.00003 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0.00000 -0.00003 0.00000 -0.00003 -0.02359 D106 3.10733 0.00000 -0.00004 0.00000 -0.00004 3.10729 D107 -3.13278 0.00000 0.00001 0.00001 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00001 -0.00189 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00512 0.00000 0.00001 0.00000 0.00002 0.00514 D112 -3.13460 0.00000 0.00002 0.00000 0.00002 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 -0.00001 -3.14077 D114 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13960 0.00000 -0.00001 0.00000 -0.00001 3.13959 D117 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00058 0.00000 0.00001 0.00000 0.00001 0.00059 D121 3.13204 0.00000 0.00000 -0.00001 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00866 0.00000 -0.00001 -0.00001 -0.00002 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-6.222366D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991773 7.925931 6.672868 2 9 0 -2.016725 10.808391 2.836436 3 9 0 2.401829 9.484263 -0.008823 4 8 0 1.073546 8.395175 4.459977 5 7 0 1.118806 11.162724 5.088453 6 7 0 2.141143 10.899683 5.933400 7 7 0 2.716638 12.529611 4.474702 8 7 0 -0.509366 7.358217 6.484861 9 7 0 3.786698 4.284887 11.984547 10 6 0 3.070481 11.743858 5.526138 11 6 0 1.482719 12.129601 4.227294 12 6 0 -0.105867 10.394595 5.141461 13 6 0 -0.065420 9.168563 4.188094 14 6 0 -1.363907 8.315540 4.368354 15 6 0 -1.368309 7.099400 3.430976 16 6 0 -1.496648 7.856803 5.797012 17 6 0 -2.208060 7.236914 8.038216 18 6 0 -0.889398 7.009061 7.764262 19 6 0 2.996930 4.748085 11.272883 20 6 0 0.111137 6.432784 8.681740 21 6 0 -0.107162 6.404048 10.064319 22 6 0 0.833374 5.849635 10.917482 23 6 0 2.017880 5.320628 10.392516 24 6 0 2.251799 5.352543 9.013691 25 6 0 1.302022 5.905757 8.169087 26 6 0 0.056820 9.654385 2.746432 27 6 0 1.182314 9.332441 1.990230 28 6 0 1.304646 9.809496 0.695287 29 6 0 0.340825 10.608771 0.103123 30 6 0 -0.787654 10.936452 0.846327 31 6 0 -0.908124 10.458274 2.139720 32 1 0 4.036004 11.799210 6.008418 33 1 0 0.825730 12.505574 3.456226 34 1 0 0.919319 7.960265 5.317113 35 1 0 -2.220491 8.950645 4.131627 36 1 0 -2.756258 7.023385 8.943588 37 1 0 -1.010065 6.833112 10.484827 38 1 0 0.659234 5.832727 11.987174 39 1 0 3.171013 4.943645 8.610113 40 1 0 1.477339 5.927329 7.100010 41 1 0 1.958706 8.715604 2.422266 42 1 0 0.471845 10.964786 -0.911437 43 1 0 -1.573596 11.558402 0.434871 44 1 0 -0.944847 11.045777 4.893658 45 1 0 -0.215938 10.058795 6.173030 46 1 0 -0.485706 6.482555 3.612133 47 1 0 -2.261908 6.493579 3.598113 48 1 0 -1.360940 7.421102 2.387162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652300 4.243733 4.787549 0.000000 5 N 5.466631 3.876684 5.517753 2.838372 0.000000 6 N 5.978030 5.185305 6.114033 3.095691 1.352146 7 N 7.655832 5.296342 5.429110 4.448992 2.190465 8 N 2.553427 5.242788 7.427184 2.771470 4.367513 9 N 9.349803 12.646096 13.145049 8.993042 10.098435 10 C 7.255513 5.830030 6.015701 4.042044 2.082863 11 C 6.608536 3.990763 5.078116 3.763974 1.344946 12 C 4.094870 3.022539 5.800231 2.419321 1.446602 13 C 4.035069 2.885065 4.878637 1.403315 2.487913 14 C 2.848250 2.997873 5.891211 2.440474 3.845628 15 C 3.718689 3.811893 5.633270 2.949667 5.044162 16 C 1.734157 4.212761 7.180144 2.946761 4.274549 17 C 1.718467 6.312731 9.542353 4.991423 5.931368 18 C 2.540034 6.323704 8.796571 4.085677 5.333456 19 C 8.192888 11.534196 12.249997 7.963439 9.106158 20 C 3.986616 7.605347 9.491296 4.753998 6.024902 21 C 4.705216 8.676805 10.828248 6.063605 6.993371 22 C 6.079433 9.900284 11.621305 6.945274 7.892273 23 C 6.761657 10.172901 11.210314 6.748305 7.941757 24 C 6.292601 9.281436 9.924686 5.601982 7.102772 25 C 4.975586 7.967877 8.994082 4.472908 6.095866 26 C 5.262924 2.374746 3.622077 2.357027 2.981268 27 C 6.428714 3.623306 2.346590 2.643851 3.599021 28 C 7.598586 4.076005 1.343636 4.028226 4.600616 29 C 7.839986 3.615092 2.350487 4.941565 5.075986 30 C 6.918811 2.342552 3.607344 4.793810 4.656331 31 C 5.594979 1.355356 4.064569 3.683339 3.646879 32 H 8.051921 6.904978 6.651067 4.770878 3.124339 33 H 6.774455 3.368103 4.859935 4.238432 2.133848 34 H 4.139552 4.783923 5.734632 0.973454 3.216803 35 H 2.846546 2.273820 6.228476 3.356641 4.118217 36 H 2.454837 7.222913 10.621085 6.054087 6.856552 37 H 4.433109 8.678368 11.348406 6.563558 7.238680 38 H 6.778880 10.754254 12.659949 7.962191 8.729973 39 H 7.115257 9.728474 9.772150 5.791032 7.435763 40 H 4.914247 7.362832 8.002623 3.636356 5.619988 41 H 6.572552 4.511689 2.587932 2.244649 3.715155 42 H 8.874287 4.501555 2.594513 5.984734 6.037915 43 H 7.356540 2.554681 4.505876 5.763232 5.390864 44 H 4.133876 2.331831 6.137824 3.359714 2.076122 45 H 3.536129 3.864917 6.737811 2.713844 2.043650 46 H 4.210915 4.653877 5.519007 2.609257 5.163134 47 H 3.469647 4.388378 6.610948 3.934988 5.954095 48 H 4.613214 3.479314 4.914856 3.342469 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457723 6.418033 0.000000 9 N 9.114810 11.203494 7.625488 0.000000 10 C 1.319909 1.359459 5.741802 9.892435 0.000000 11 C 2.203865 1.320521 5.641907 11.270441 2.087290 12 C 2.435434 3.601305 3.344715 9.965361 3.472416 13 C 3.303301 4.372486 2.957969 9.973655 4.272748 14 C 4.627369 5.866903 2.475138 10.038989 5.723427 15 C 5.746350 6.874834 3.182920 10.375893 6.757481 16 C 4.744602 6.429262 1.302478 8.885827 6.003435 17 C 6.063143 8.060020 2.305036 7.760484 7.381468 18 C 5.260530 7.368933 1.379566 6.862784 6.565679 19 C 8.190519 10.336632 6.483214 1.159634 9.053802 20 C 5.623832 7.852331 2.463276 5.388112 6.850040 21 C 6.506159 8.760147 3.726222 4.831176 7.694548 22 C 7.214868 9.469857 4.871027 3.508445 8.295367 23 C 7.143162 9.352979 5.080208 2.595388 8.126960 24 C 6.345960 8.504634 4.247558 3.510240 7.326812 25 C 5.535497 7.715249 2.868342 4.833070 6.648011 26 C 4.006487 4.281176 4.423663 11.317520 4.601609 27 C 4.350195 4.329970 5.192402 11.495520 4.677900 28 C 5.415355 4.865873 6.543590 12.811295 5.495184 29 C 6.108839 5.333368 7.212177 13.893660 6.176450 30 C 5.870053 5.289926 6.683881 13.756015 6.118638 31 C 4.887217 4.783459 5.352533 12.532864 5.380507 32 H 2.098874 2.150930 6.372582 9.604234 1.080691 33 H 3.231964 2.147884 6.119672 12.209803 3.147007 34 H 3.242352 4.981860 1.940937 8.135413 4.357380 35 H 5.105780 6.107531 3.316848 10.932702 6.143377 36 H 6.933358 8.957793 3.347533 7.717323 8.240917 37 H 6.868959 9.080750 4.065239 5.634851 8.084236 38 H 8.032327 10.272215 5.828225 3.489534 9.082982 39 H 6.610583 8.651876 4.887949 3.492826 7.467523 40 H 5.150332 7.212366 2.524449 5.647075 6.232750 41 H 4.139028 4.396999 4.943536 10.696262 4.476649 42 H 7.045750 6.041379 8.287058 14.896835 6.985859 43 H 6.668360 5.972402 7.441540 14.663962 6.893681 44 H 3.259715 3.972878 4.039760 10.880158 4.124342 45 H 2.514030 4.193954 2.734312 9.117721 3.749460 46 H 5.639117 6.896805 3.003317 9.653005 6.632585 47 H 6.652382 7.873246 3.486017 10.573374 7.727682 48 H 6.077904 6.861583 4.185721 11.333306 6.940956 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341559 1.553608 0.000000 14 C 4.761327 2.550064 1.564037 0.000000 15 C 5.836558 3.921457 2.559723 1.535479 0.000000 16 C 5.440353 2.967221 2.521457 1.506361 2.487620 17 C 7.216881 4.772982 4.810990 3.917131 4.685164 18 C 6.660106 4.353716 4.258095 3.669365 4.360606 19 C 10.316004 8.894085 8.894541 8.911575 9.277904 20 C 7.360506 5.317575 5.263888 4.932122 5.495786 21 C 8.329498 6.337112 6.494175 6.138178 6.787875 22 C 9.198818 7.409538 7.556970 7.334836 7.902981 23 C 9.201004 7.604539 7.592207 7.529709 7.943132 24 C 8.332443 6.780490 6.574033 6.590284 6.879201 25 C 7.369303 5.594492 5.325797 5.230660 5.568227 26 C 3.217582 2.512079 1.526221 2.538031 3.004586 27 C 3.594274 3.566208 2.532647 3.629435 3.683463 28 C 4.229618 4.701101 3.806254 4.779592 4.687569 29 C 4.541545 5.062634 4.350427 5.133928 5.129466 30 C 4.243717 4.382536 3.848955 4.427857 4.662674 31 C 3.587121 3.107752 2.563072 3.125037 3.627829 32 H 3.130627 4.458661 5.201496 6.632104 7.611703 33 H 1.080526 2.857293 3.530640 4.814859 5.834480 34 H 4.346088 2.647228 1.924676 2.497896 3.087368 35 H 4.881463 2.752524 2.166796 1.092306 2.155048 36 H 8.141609 5.731125 5.870019 4.953894 5.685162 37 H 8.568751 6.484851 6.782001 6.303494 7.067960 38 H 10.027188 8.261949 8.513436 8.264616 8.883914 39 H 8.584719 7.244469 6.919443 7.065953 7.216383 40 H 6.835254 5.128246 4.622224 4.608489 4.788870 41 H 3.891024 3.804667 2.724042 3.871313 3.833880 42 H 5.365185 6.107082 5.433257 6.185845 6.097862 43 H 4.904059 5.065636 4.698149 5.102197 5.376010 44 H 2.740764 1.090564 2.189781 2.811716 4.229970 45 H 3.310523 1.090418 2.180629 2.759280 4.195812 46 H 6.011842 4.217485 2.779031 2.168627 1.091927 47 H 6.795796 4.716816 3.511150 2.172377 1.092462 48 H 5.800210 4.242997 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735731 6.614323 5.703155 0.000000 20 C 3.596451 2.537601 1.474764 4.228479 0.000000 21 C 4.717105 3.035215 2.503636 3.719977 1.400001 22 C 5.973018 4.411920 3.775580 2.453711 2.420792 23 C 6.316862 5.203215 4.267410 1.435755 2.792725 24 C 5.537978 4.938901 3.764604 2.454493 2.420650 25 C 4.155223 3.756299 2.486661 3.721084 1.399564 26 C 3.866600 6.243142 5.750798 10.267248 6.753483 27 C 4.883229 7.243204 6.559689 10.510794 7.371006 28 C 6.139043 8.536738 7.913702 11.847668 8.752718 29 C 6.585591 8.990659 8.553620 12.890542 9.543809 30 C 5.873346 8.211419 7.955663 12.701654 9.082100 31 C 4.526566 6.845382 6.597946 11.457329 7.748645 32 H 6.796874 7.995184 7.091410 8.860735 7.165875 33 H 5.699455 7.612969 7.191140 11.224655 8.043346 34 H 2.465340 4.208104 3.188226 7.078543 3.782470 35 H 2.119893 4.265967 4.328695 9.791861 5.699091 36 H 3.490293 1.079728 2.208207 6.610732 2.939273 37 H 4.822895 2.753934 2.728917 4.585235 2.160666 38 H 6.860235 5.078128 4.649194 2.674225 3.403876 39 H 6.179570 5.875421 4.633394 2.675611 3.403749 40 H 3.776939 4.022115 2.685669 4.594850 2.150317 41 H 4.905703 7.147542 6.289746 9.754617 6.914174 42 H 7.651001 10.058589 9.631640 13.909748 10.615941 43 H 6.516158 8.768618 8.653589 13.591638 9.855006 44 H 3.360072 5.098175 4.953636 9.792499 6.061713 45 H 2.574952 3.925619 3.505203 8.033347 4.421376 46 H 2.772049 4.808927 4.204802 8.592104 5.104862 47 H 2.697991 4.502217 4.416594 9.465951 5.610553 48 H 3.440251 5.717163 5.413440 10.251443 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425582 1.398890 0.000000 25 C 2.413710 2.788630 2.408000 1.386174 0.000000 26 C 8.008935 9.046834 9.004987 7.912162 6.708795 27 C 8.684995 9.588927 9.348327 8.143242 7.066454 28 C 10.068219 10.972505 10.709570 9.484586 8.431896 29 C 10.821544 11.825496 11.689678 10.520361 9.386268 30 C 10.294519 11.398754 11.425332 10.350080 9.126744 31 C 8.937425 10.065857 10.152121 9.127162 7.871686 32 H 7.919844 8.351838 8.078685 7.333115 6.846600 33 H 9.042444 9.998597 10.057673 9.169785 8.123762 34 H 5.100141 5.985507 5.825311 4.715975 3.535708 35 H 6.793243 8.061649 8.386867 7.535401 6.162834 36 H 2.942334 4.261385 5.271732 5.279892 4.280021 37 H 1.084508 2.133702 3.385938 3.872477 3.401232 38 H 2.147357 1.083906 2.156640 3.407116 3.872505 39 H 3.872198 3.407246 2.156106 1.083987 2.147857 40 H 3.394853 3.872186 3.391293 2.142976 1.083572 41 H 8.246943 9.035976 8.663386 7.405604 6.430586 42 H 11.899697 12.892587 12.728947 11.540090 10.427794 43 H 11.020166 12.176562 12.286709 11.257997 10.001984 44 H 6.998792 8.151590 8.473046 7.720500 6.495896 45 H 5.339582 6.428679 6.726383 6.025603 4.851410 46 H 6.463758 7.450416 7.320630 6.160170 4.928946 47 H 6.816360 7.972992 8.115190 7.141709 5.825885 48 H 7.845068 8.947116 8.939469 7.825708 6.543569 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381294 1.390392 0.000000 31 C 1.394796 2.379029 2.720965 2.393794 1.384208 32 H 5.574471 5.511291 6.296716 7.067107 7.117528 33 H 3.037155 3.513555 3.888570 3.882820 3.446262 34 H 3.197239 3.608348 4.992935 5.876642 5.635544 35 H 2.756838 4.038617 4.997264 5.053569 4.097517 36 H 7.296595 8.318249 9.606655 10.029992 9.206146 37 H 8.305454 9.122025 10.490559 11.129253 10.477955 38 H 10.017948 10.604739 11.989077 12.811817 12.339366 39 H 8.140762 8.187753 9.476513 10.605305 10.576443 40 H 5.904443 6.147493 7.491429 8.494939 8.326467 41 H 2.145591 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162608 43 H 3.409817 3.868990 3.377983 2.162605 1.083431 44 H 2.747706 3.986255 4.920867 4.979272 4.051858 45 H 3.461144 4.469733 5.690342 6.120149 5.428711 46 H 3.332308 3.678954 4.773037 5.479230 5.251480 47 H 4.011552 4.744164 5.669393 5.993661 5.429997 48 H 2.669582 3.206074 3.958815 4.274818 3.880787 31 32 33 34 35 31 C 0.000000 32 H 6.419451 0.000000 33 H 2.988457 4.161550 0.000000 34 H 4.435698 4.992907 4.912381 0.000000 35 H 2.821869 7.126037 4.730026 3.499233 0.000000 36 H 7.842620 8.806733 8.543780 5.247755 5.211175 37 H 9.099066 8.376346 9.216735 5.630121 6.805309 38 H 10.992027 9.096538 10.831975 7.005982 8.928822 39 H 9.429553 7.383481 9.446993 5.001397 8.073487 40 H 7.129121 6.497486 7.548182 2.760967 5.623671 41 H 3.366815 5.165683 4.088591 3.167175 4.521376 42 H 3.386802 7.828402 4.644969 6.929806 6.061182 43 H 2.135332 7.911386 3.972717 6.557247 4.569997 44 H 2.816148 5.159382 2.707796 3.629712 2.568568 45 H 4.111727 4.597298 3.801687 2.534803 3.068152 46 H 4.260607 7.379354 6.166111 2.657946 3.061179 47 H 4.436039 8.580384 6.760009 3.902093 2.514661 48 H 3.080695 7.836346 5.637044 3.751651 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336838 0.000000 38 H 4.727226 2.458532 0.000000 39 H 6.290394 4.956415 4.301632 0.000000 40 H 4.745888 4.297046 4.956069 2.473172 0.000000 41 H 8.223267 8.795582 10.074080 7.347572 5.466944 42 H 11.093999 12.212355 13.883347 11.584453 9.516841 43 H 9.714079 11.119692 13.085282 11.536936 9.243444 44 H 5.988554 7.000855 8.948013 8.245505 6.077292 45 H 4.831452 5.443093 7.240846 6.601179 4.560207 46 H 5.819993 6.901577 8.477882 6.381195 4.040682 47 H 5.394365 7.007797 8.907645 7.552422 5.154211 48 H 6.715043 8.126562 9.938021 8.087120 5.700712 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519673 0.000000 44 H 4.468568 5.976011 4.531986 0.000000 45 H 4.538884 7.175203 6.084285 1.772634 0.000000 46 H 3.518159 6.439719 6.086273 4.761944 4.406866 47 H 4.912595 6.913837 6.011015 4.912799 4.850460 48 H 3.563287 5.176635 4.579728 4.426502 4.754077 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729778 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5519520720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5094988366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000013 0.000005 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2966 2757. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000344 0.000000781 0.000001155 2 9 0.000000192 0.000001542 0.000000463 3 9 -0.000000188 0.000000228 -0.000000636 4 8 0.000000280 -0.000000139 0.000000463 5 7 -0.000000447 0.000000350 -0.000000524 6 7 0.000001236 -0.000002057 0.000000062 7 7 0.000001806 -0.000000837 -0.000000400 8 7 0.000000594 -0.000000476 -0.000000883 9 7 0.000000043 -0.000002734 -0.000001244 10 6 0.000002005 0.000000439 -0.000000199 11 6 0.000001523 -0.000000783 0.000001313 12 6 0.000000232 -0.000000960 0.000000954 13 6 -0.000001088 0.000000575 0.000000183 14 6 -0.000000446 0.000001494 0.000000120 15 6 -0.000001324 0.000001230 0.000000308 16 6 -0.000000307 0.000001481 -0.000000093 17 6 -0.000000179 0.000000387 0.000000082 18 6 -0.000000327 -0.000000010 0.000000925 19 6 -0.000000106 -0.000002874 -0.000001111 20 6 -0.000000181 -0.000000444 -0.000000142 21 6 -0.000000019 -0.000000774 -0.000001138 22 6 0.000000219 -0.000001187 -0.000000302 23 6 -0.000000544 -0.000001315 -0.000000363 24 6 -0.000000031 -0.000001952 -0.000001987 25 6 -0.000001254 -0.000000318 -0.000001031 26 6 -0.000000010 0.000000751 0.000000680 27 6 0.000000070 0.000000079 -0.000000697 28 6 -0.000002046 0.000000653 0.000000551 29 6 -0.000000375 0.000000969 0.000000638 30 6 0.000000263 0.000001409 0.000000489 31 6 -0.000000433 0.000001814 0.000000535 32 1 0.000001569 -0.000001557 -0.000000105 33 1 0.000001618 -0.000000066 0.000001099 34 1 -0.000000446 -0.000000113 -0.000000281 35 1 0.000000187 0.000001373 0.000001009 36 1 0.000000195 0.000000837 0.000000363 37 1 0.000000746 -0.000000437 -0.000000116 38 1 0.000000564 -0.000001484 -0.000000697 39 1 -0.000000646 -0.000001843 -0.000001384 40 1 -0.000000609 -0.000000746 -0.000000944 41 1 -0.000000587 -0.000000119 -0.000000386 42 1 -0.000000671 0.000001222 0.000000596 43 1 0.000000184 0.000001836 0.000001056 44 1 0.000001416 0.000000780 0.000000470 45 1 0.000000681 -0.000000179 0.000000647 46 1 -0.000001168 0.000000469 -0.000000152 47 1 -0.000001291 0.000001460 0.000000164 48 1 -0.000001244 0.000001243 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001458 RMS 0.000000329 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -4.82D-10 DEPred=-6.22D-10 R= 7.74D-01 Trust test= 7.74D-01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00141 0.00198 0.00375 0.00422 0.00774 Eigenvalues --- 0.00811 0.00836 0.01046 0.01266 0.01483 Eigenvalues --- 0.01659 0.01731 0.01885 0.01888 0.01903 Eigenvalues --- 0.02029 0.02063 0.02146 0.02155 0.02182 Eigenvalues --- 0.02202 0.02216 0.02230 0.02233 0.02240 Eigenvalues --- 0.02333 0.02348 0.02446 0.02491 0.02552 Eigenvalues --- 0.02776 0.03118 0.03450 0.04455 0.04491 Eigenvalues --- 0.04907 0.04995 0.05196 0.05430 0.05523 Eigenvalues --- 0.05596 0.05826 0.06406 0.06725 0.06906 Eigenvalues --- 0.07303 0.08091 0.08580 0.09344 0.11774 Eigenvalues --- 0.12462 0.13474 0.14128 0.14775 0.15110 Eigenvalues --- 0.15370 0.15634 0.15753 0.15857 0.15919 Eigenvalues --- 0.15950 0.16024 0.16093 0.16142 0.17468 Eigenvalues --- 0.17891 0.18371 0.18987 0.19830 0.20298 Eigenvalues --- 0.21701 0.21851 0.22057 0.22126 0.22697 Eigenvalues --- 0.22949 0.23532 0.23872 0.24315 0.24585 Eigenvalues --- 0.24917 0.25015 0.26503 0.26918 0.27300 Eigenvalues --- 0.27685 0.28518 0.29637 0.29815 0.31485 Eigenvalues --- 0.31822 0.33553 0.33900 0.33988 0.34432 Eigenvalues --- 0.34471 0.34714 0.34804 0.35112 0.35445 Eigenvalues --- 0.35469 0.35497 0.35535 0.35563 0.35613 Eigenvalues --- 0.35858 0.35872 0.35990 0.36359 0.36617 Eigenvalues --- 0.37475 0.38386 0.39639 0.40493 0.41383 Eigenvalues --- 0.42387 0.42829 0.43839 0.43910 0.44562 Eigenvalues --- 0.45758 0.45824 0.46660 0.47463 0.47651 Eigenvalues --- 0.48127 0.48402 0.49308 0.49654 0.50113 Eigenvalues --- 0.51856 0.52897 0.54347 0.55524 0.58664 Eigenvalues --- 0.62223 0.65721 1.26028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-5.63440085D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10800 0.00955 0.35756 0.52403 0.00086 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.881839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925941 6.672872 2 9 0 -2.016730 10.808390 2.836427 3 9 0 2.401826 9.484268 -0.008833 4 8 0 1.073550 8.395178 4.459975 5 7 0 1.118801 11.162724 5.088454 6 7 0 2.141135 10.899700 5.933414 7 7 0 2.716624 12.529628 4.474711 8 7 0 -0.509358 7.358206 6.484851 9 7 0 3.786673 4.284861 11.984570 10 6 0 3.070465 11.743888 5.526157 11 6 0 1.482713 12.129600 4.227295 12 6 0 -0.105869 10.394588 5.141459 13 6 0 -0.065420 9.168561 4.188088 14 6 0 -1.363904 8.315536 4.368350 15 6 0 -1.368309 7.099394 3.430976 16 6 0 -1.496640 7.856801 5.797008 17 6 0 -2.208045 7.236921 8.038217 18 6 0 -0.889386 7.009061 7.764259 19 6 0 2.996916 4.748062 11.272897 20 6 0 0.111147 6.432783 8.681737 21 6 0 -0.107143 6.404074 10.064317 22 6 0 0.833386 5.849656 10.917485 23 6 0 2.017877 5.320615 10.392521 24 6 0 2.251791 5.352505 9.013693 25 6 0 1.302021 5.905728 8.169086 26 6 0 0.056818 9.654385 2.746426 27 6 0 1.182312 9.332441 1.990221 28 6 0 1.304643 9.809499 0.695280 29 6 0 0.340823 10.608778 0.103118 30 6 0 -0.787654 10.936459 0.846323 31 6 0 -0.908126 10.458277 2.139714 32 1 0 4.035983 11.799257 6.008450 33 1 0 0.825728 12.505559 3.456218 34 1 0 0.919319 7.960261 5.317106 35 1 0 -2.220488 8.950641 4.131626 36 1 0 -2.756239 7.023404 8.943593 37 1 0 -1.010034 6.833165 10.484822 38 1 0 0.659252 5.832768 11.987178 39 1 0 3.170996 4.943583 8.610117 40 1 0 1.477334 5.927285 7.100007 41 1 0 1.958704 8.715604 2.422255 42 1 0 0.471843 10.964796 -0.911440 43 1 0 -1.573595 11.558410 0.434868 44 1 0 -0.944848 11.045771 4.893655 45 1 0 -0.215940 10.058783 6.173026 46 1 0 -0.485711 6.482542 3.612139 47 1 0 -2.261913 6.493579 3.598111 48 1 0 -1.360933 7.421092 2.387162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652295 4.243741 4.787554 0.000000 5 N 5.466613 3.876692 5.517762 2.838370 0.000000 6 N 5.978014 5.185317 6.114057 3.095705 1.352148 7 N 7.655814 5.296345 5.429132 4.448998 2.190467 8 N 2.553428 5.242800 7.427184 2.771468 4.367515 9 N 9.349799 12.646124 13.145088 8.993068 10.098463 10 C 7.255498 5.830040 6.015735 4.042063 2.082865 11 C 6.608517 3.990766 5.078123 3.763969 1.344944 12 C 4.094852 3.022548 5.800234 2.419316 1.446603 13 C 4.035062 2.885072 4.878638 1.403316 2.487916 14 C 2.848249 2.997881 5.891213 2.440476 3.845628 15 C 3.718691 3.811902 5.633279 2.949673 5.044165 16 C 1.734157 4.212768 7.180144 2.946759 4.274541 17 C 1.718465 6.312734 9.542353 4.991417 5.931352 18 C 2.540033 6.323713 8.796572 4.085674 5.333448 19 C 8.192885 11.534221 12.250028 7.963460 9.106181 20 C 3.986614 7.605357 9.491300 4.753998 6.024898 21 C 4.705208 8.676804 10.828244 6.063595 6.993347 22 C 6.079427 9.900288 11.621309 6.945271 7.892259 23 C 6.761654 10.172920 11.210334 6.748318 7.941769 24 C 6.292602 9.281464 9.924714 5.602005 7.102803 25 C 4.975587 7.967902 8.994102 4.472926 6.095889 26 C 5.262920 2.374748 3.622078 2.357031 2.981273 27 C 6.428712 3.623308 2.346590 2.643856 3.599030 28 C 7.598584 4.076004 1.343637 4.028230 4.600623 29 C 7.839987 3.615090 2.350487 4.941570 5.075990 30 C 6.918814 2.342551 3.607344 4.793816 4.656334 31 C 5.594978 1.355356 4.064570 3.683345 3.646882 32 H 8.051907 6.904989 6.651115 4.770905 3.124342 33 H 6.774436 3.368099 4.859924 4.238417 2.133845 34 H 4.139543 4.783931 5.734636 0.973455 3.216807 35 H 2.846543 2.273827 6.228478 3.356641 4.118213 36 H 2.454835 7.222913 10.621084 6.054080 6.856530 37 H 4.433098 8.678353 11.348389 6.563535 7.238633 38 H 6.778871 10.754252 12.659948 7.962184 8.729948 39 H 7.115260 9.728513 9.772192 5.791067 7.435813 40 H 4.914251 7.362866 8.002651 3.636386 5.620027 41 H 6.572550 4.511693 2.587931 2.244654 3.715165 42 H 8.874288 4.501552 2.594513 5.984738 6.037919 43 H 7.356543 2.554679 4.505875 5.763237 5.390865 44 H 4.133861 2.331838 6.137825 3.359710 2.076119 45 H 3.536105 3.864926 6.737814 2.713837 2.043653 46 H 4.210911 4.653892 5.519028 2.609272 5.163145 47 H 3.469653 4.388379 6.610955 3.934997 5.954096 48 H 4.613218 3.479325 4.914859 3.342470 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457733 6.418039 0.000000 9 N 9.114845 11.203534 7.625499 0.000000 10 C 1.319911 1.359460 5.741815 9.892479 0.000000 11 C 2.203863 1.320520 5.641906 11.270469 2.087289 12 C 2.435438 3.601307 3.344716 9.965381 3.472421 13 C 3.303315 4.372492 2.957971 9.973680 4.272764 14 C 4.627378 5.866906 2.475138 10.039004 5.723438 15 C 5.746366 6.874845 3.182913 10.375905 6.757501 16 C 4.744602 6.429259 1.302479 8.885836 6.003437 17 C 6.063128 8.060005 2.305037 7.760477 7.381454 18 C 5.260525 7.368927 1.379568 6.862785 6.565676 19 C 8.190549 10.336666 6.483223 1.159634 9.053839 20 C 5.623832 7.852331 2.463279 5.388113 6.850043 21 C 6.506134 8.760124 3.726220 4.831174 7.694524 22 C 7.214854 9.469844 4.871029 3.508441 8.295355 23 C 7.143180 9.352999 5.080214 2.595389 8.126984 24 C 6.346002 8.504676 4.247566 3.510248 7.326862 25 C 5.535531 7.715280 2.868350 4.833076 6.648050 26 C 4.006505 4.281186 4.423666 11.317549 4.601630 27 C 4.350219 4.329989 5.192403 11.495554 4.677931 28 C 5.415377 4.865890 6.543591 12.811330 5.495213 29 C 6.108854 5.333377 7.212180 13.893693 6.176469 30 C 5.870063 5.289929 6.683887 13.756045 6.118649 31 C 4.887229 4.783463 5.352539 12.532893 5.380519 32 H 2.098876 2.150931 6.372599 9.604287 1.080692 33 H 3.231961 2.147881 6.119667 12.209826 3.147004 34 H 3.242372 4.981872 1.940932 8.135439 4.357404 35 H 5.105783 6.107530 3.316849 10.932713 6.143381 36 H 6.933334 8.957770 3.347533 7.717309 8.240893 37 H 6.868908 9.080700 4.065232 5.634847 8.084184 38 H 8.032300 10.272189 5.828225 3.489525 9.082955 39 H 6.610649 8.651942 4.887960 3.492837 7.467600 40 H 5.150387 7.212416 2.524459 5.647084 6.232811 41 H 4.139057 4.397021 4.943536 10.696300 4.476687 42 H 7.045764 6.041387 8.287061 14.896869 6.985877 43 H 6.668367 5.972401 7.441547 14.663991 6.893687 44 H 3.259712 3.972873 4.039764 10.880178 4.124338 45 H 2.514032 4.193957 2.734309 9.117737 3.749464 46 H 5.639142 6.896827 3.003302 9.653014 6.632618 47 H 6.652396 7.873255 3.486015 10.573388 7.727701 48 H 6.077919 6.861594 4.185713 11.333316 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761324 2.550059 1.564035 0.000000 15 C 5.836559 3.921455 2.559725 1.535478 0.000000 16 C 5.440345 2.967212 2.521454 1.506360 2.487618 17 C 7.216864 4.772967 4.810984 3.917130 4.685162 18 C 6.660096 4.353708 4.258093 3.669365 4.360604 19 C 10.316027 8.894102 8.894562 8.911587 9.277913 20 C 7.360501 5.317572 5.263890 4.932124 5.495785 21 C 8.329472 6.337092 6.494166 6.138173 6.787873 22 C 9.198802 7.409527 7.556968 7.334836 7.902981 23 C 9.201015 7.604548 7.592220 7.529717 7.943137 24 C 8.332473 6.780513 6.574056 6.590297 6.879206 25 C 7.369324 5.594510 5.325816 5.230672 5.568230 26 C 3.217583 2.512081 1.526223 2.538032 3.004592 27 C 3.594279 3.566211 2.532648 3.629436 3.683469 28 C 4.229623 4.701104 3.806255 4.779593 4.687577 29 C 4.541547 5.062636 4.350429 5.133932 5.129479 30 C 4.243716 4.382539 3.848958 4.427863 4.662688 31 C 3.587120 3.107755 2.563076 3.125042 3.627840 32 H 3.130627 4.458666 5.201517 6.632120 7.611731 33 H 1.080525 2.857291 3.530628 4.814848 5.834472 34 H 4.346089 2.647227 1.924677 2.497892 3.087364 35 H 4.881457 2.752518 2.166794 1.092306 2.155049 36 H 8.141585 5.731105 5.870012 4.953893 5.685162 37 H 8.568702 6.484812 6.781979 6.303482 7.067955 38 H 10.027161 8.261930 8.513429 8.264613 8.883914 39 H 8.584769 7.244507 6.919477 7.065973 7.216391 40 H 6.835292 5.128278 4.622254 4.608506 4.788874 41 H 3.891030 3.804671 2.724044 3.871313 3.833884 42 H 5.365187 6.107084 5.433259 6.185849 6.097875 43 H 4.904058 5.065639 4.698152 5.102204 5.376024 44 H 2.740761 1.090565 2.189780 2.811714 4.229969 45 H 3.310524 1.090418 2.180627 2.759273 4.195805 46 H 6.011853 4.217488 2.779039 2.168628 1.091927 47 H 6.795795 4.716812 3.511151 2.172376 1.092462 48 H 5.800212 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365956 0.000000 19 C 7.735739 6.614317 5.703156 0.000000 20 C 3.596452 2.537599 1.474764 4.228481 0.000000 21 C 4.717101 3.035211 2.503633 3.719976 1.400000 22 C 5.973017 4.411914 3.775579 2.453709 2.420792 23 C 6.316867 5.203210 4.267410 1.435756 2.792726 24 C 5.537987 4.938898 3.764605 2.454498 2.420651 25 C 4.155231 3.756297 2.486662 3.721089 1.399564 26 C 3.866599 6.243139 5.750799 10.267272 6.753487 27 C 4.883229 7.243202 6.559690 10.510822 7.371010 28 C 6.139043 8.536736 7.913702 11.847696 8.752722 29 C 6.585593 8.990659 8.553622 12.890569 9.543814 30 C 5.873350 8.211421 7.955667 12.701679 9.082106 31 C 4.526569 6.845383 6.597950 11.457353 7.748651 32 H 6.796880 7.995170 7.091410 8.860780 7.165881 33 H 5.699442 7.612952 7.191128 11.224673 8.043338 34 H 2.465333 4.208096 3.188221 7.078565 3.782469 35 H 2.119891 4.265964 4.328694 9.791870 5.699092 36 H 3.490292 1.079728 2.208207 6.610720 2.939269 37 H 4.822885 2.753929 2.728912 4.585233 2.160664 38 H 6.860232 5.078122 4.649192 2.674220 3.403876 39 H 6.179583 5.875419 4.633397 2.675617 3.403750 40 H 3.776951 4.022115 2.685671 4.594856 2.150317 41 H 4.905701 7.147540 6.289746 9.754646 6.914178 42 H 7.651003 10.058590 9.631643 13.909775 10.615946 43 H 6.516163 8.768621 8.653595 13.591662 9.855012 44 H 3.360067 5.098164 4.953632 9.792516 6.061712 45 H 2.574938 3.925599 3.505190 8.033360 4.421368 46 H 2.772043 4.808918 4.204792 8.592108 5.104855 47 H 2.697993 4.502222 4.416598 9.465962 5.610558 48 H 3.440249 5.717162 5.413437 10.251449 6.539530 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008928 9.046835 9.005003 7.912188 6.708815 27 C 8.684989 9.588930 9.348345 8.143269 7.066474 28 C 10.068213 10.972507 10.709588 9.484613 8.431916 29 C 10.821538 11.825497 11.689696 10.520387 9.386289 30 C 10.294514 11.398756 11.425349 10.350106 9.126765 31 C 8.937420 10.065859 10.152137 9.127189 7.871707 32 H 7.919820 8.351827 8.078715 7.333174 6.846647 33 H 9.042419 9.998580 10.057681 9.169807 8.123777 34 H 5.100133 5.985506 5.825324 4.715997 3.535726 35 H 6.793236 8.061646 8.386873 7.535412 6.162844 36 H 2.942329 4.261377 5.271723 5.279884 4.280015 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246939 9.035980 8.663405 7.405632 6.430606 42 H 11.899691 12.892589 12.728965 11.540117 10.427815 43 H 11.020161 12.176563 12.286726 11.258023 10.002005 44 H 6.998775 8.151580 8.473056 7.720524 6.495915 45 H 5.339558 6.428664 6.726389 6.025624 4.851425 46 H 6.463750 7.450412 7.320629 6.160170 4.928942 47 H 6.816367 7.973001 8.115199 7.141716 5.825891 48 H 7.845064 8.947114 8.939471 7.825710 6.543569 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393793 1.384208 32 H 5.574498 5.511332 6.296755 7.067134 7.117544 33 H 3.037141 3.513542 3.888557 3.882807 3.446249 34 H 3.197242 3.608352 4.992938 5.876646 5.635548 35 H 2.756838 4.038617 4.997265 5.053574 4.097524 36 H 7.296590 8.318246 9.606652 10.029990 9.206145 37 H 8.305434 9.122007 10.490540 11.129234 10.477936 38 H 10.017942 10.604736 11.989073 12.811812 12.339361 39 H 8.140800 8.187793 9.476553 10.605345 10.576481 40 H 5.904473 6.147523 7.491458 8.494969 8.326497 41 H 2.145593 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747705 3.986256 4.920866 4.979272 4.051858 45 H 3.461145 4.469736 5.690344 6.120152 5.428714 46 H 3.332324 3.678973 4.773058 5.479253 5.251503 47 H 4.011555 4.744168 5.669398 5.993670 5.430005 48 H 2.669585 3.206074 3.958819 4.274830 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988444 4.161548 0.000000 34 H 4.435703 4.992940 4.912372 0.000000 35 H 2.821874 7.126044 4.730016 3.499228 0.000000 36 H 7.842617 8.806708 8.543758 5.247746 5.211171 37 H 9.099047 8.376292 9.216689 5.630101 6.805292 38 H 10.992022 9.096510 10.831949 7.005977 8.928814 39 H 9.429592 7.383572 9.447033 5.001431 8.073505 40 H 7.129153 6.497556 7.548210 2.760998 5.623687 41 H 3.366817 5.165733 4.088579 3.167180 4.521375 42 H 3.386801 7.828428 4.644957 6.929809 6.061187 43 H 2.135332 7.911396 3.972707 6.557251 4.570006 44 H 2.816148 5.159378 2.707793 3.629711 2.568563 45 H 4.111730 4.597302 3.801688 2.534800 3.068143 46 H 4.260627 7.379396 6.166111 2.657945 3.061181 47 H 4.436044 8.580410 6.759997 3.902093 2.514659 48 H 3.080707 7.836374 5.637036 3.751642 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336837 0.000000 38 H 4.727219 2.458533 0.000000 39 H 6.290387 4.956415 4.301633 0.000000 40 H 4.745885 4.297044 4.956070 2.473174 0.000000 41 H 8.223265 8.795566 10.074079 7.347614 5.466974 42 H 11.093997 12.212335 13.883342 11.584493 9.516870 43 H 9.714080 11.119673 13.085276 11.536974 9.243475 44 H 5.988537 7.000818 8.947994 8.245541 6.077323 45 H 4.831427 5.443049 7.240823 6.601213 4.560235 46 H 5.819986 6.901567 8.477878 6.381198 4.040679 47 H 5.394372 7.007803 8.907655 7.552429 5.154215 48 H 6.715045 8.126555 9.938019 8.087125 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468569 5.976010 4.531987 0.000000 45 H 4.538887 7.175205 6.084289 1.772637 0.000000 46 H 3.518175 6.439743 6.086295 4.761948 4.406861 47 H 4.912600 6.913846 6.011024 4.912794 4.850451 48 H 3.563282 5.176648 4.579747 4.426503 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504718980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080187061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000006 0.000005 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3667 3666. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000045 0.000001134 0.000000592 2 9 0.000000451 0.000001478 0.000001044 3 9 -0.000000779 0.000000300 -0.000000303 4 8 -0.000000263 -0.000000313 -0.000000517 5 7 0.000000921 -0.000000917 0.000000977 6 7 0.000001493 -0.000000736 -0.000000375 7 7 0.000002337 -0.000000937 0.000000764 8 7 -0.000000327 0.000000513 0.000000028 9 7 -0.000000277 -0.000002731 -0.000001694 10 6 0.000000903 -0.000001160 -0.000000067 11 6 0.000000963 -0.000000091 0.000000043 12 6 0.000000274 0.000000327 0.000000818 13 6 0.000000245 0.000000791 0.000000139 14 6 -0.000000203 0.000001196 0.000000381 15 6 -0.000001263 0.000001119 0.000000018 16 6 0.000000113 0.000000146 0.000000839 17 6 -0.000000085 0.000000788 0.000000512 18 6 0.000000077 -0.000000137 -0.000000525 19 6 -0.000000015 -0.000002353 -0.000001522 20 6 0.000000090 -0.000000534 -0.000000768 21 6 0.000000111 -0.000000779 -0.000000058 22 6 0.000000150 -0.000001433 -0.000000665 23 6 -0.000000196 -0.000001658 -0.000001151 24 6 -0.000000515 -0.000001461 -0.000000904 25 6 -0.000000438 -0.000000877 -0.000000807 26 6 0.000000147 0.000000812 0.000000266 27 6 -0.000000881 0.000000399 0.000000281 28 6 -0.000000607 0.000000378 0.000000021 29 6 -0.000000316 0.000001057 0.000000273 30 6 -0.000000289 0.000001310 0.000001022 31 6 0.000000120 0.000000908 0.000000747 32 1 0.000001309 -0.000001764 -0.000000416 33 1 0.000000886 0.000000381 0.000000377 34 1 -0.000000325 -0.000000108 -0.000000330 35 1 -0.000000170 0.000001431 0.000000617 36 1 0.000000067 0.000000581 0.000000600 37 1 0.000000394 -0.000000544 0.000000029 38 1 0.000000370 -0.000001464 -0.000000619 39 1 -0.000000739 -0.000001711 -0.000001445 40 1 -0.000000698 -0.000000804 -0.000000725 41 1 -0.000000711 -0.000000119 -0.000000379 42 1 -0.000000487 0.000001249 0.000000368 43 1 0.000000058 0.000001922 0.000001047 44 1 0.000001065 0.000000580 0.000000848 45 1 0.000000811 0.000000339 0.000000248 46 1 -0.000001202 0.000000716 -0.000000143 47 1 -0.000001315 0.000001455 0.000000221 48 1 -0.000001208 0.000001321 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002731 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001285 RMS 0.000000197 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= -1.06D-10 DEPred=-7.88D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 Eigenvalues --- 0.00157 0.00276 0.00385 0.00556 0.00741 Eigenvalues --- 0.00848 0.00990 0.01081 0.01295 0.01570 Eigenvalues --- 0.01698 0.01747 0.01874 0.01892 0.02010 Eigenvalues --- 0.02034 0.02127 0.02138 0.02153 0.02172 Eigenvalues --- 0.02210 0.02229 0.02236 0.02240 0.02261 Eigenvalues --- 0.02325 0.02356 0.02442 0.02564 0.02758 Eigenvalues --- 0.02932 0.03354 0.03538 0.04242 0.04633 Eigenvalues --- 0.04867 0.05312 0.05404 0.05506 0.05587 Eigenvalues --- 0.05658 0.05806 0.06450 0.06785 0.07186 Eigenvalues --- 0.07668 0.08422 0.08550 0.09425 0.11982 Eigenvalues --- 0.12841 0.13846 0.14245 0.14912 0.15007 Eigenvalues --- 0.15553 0.15622 0.15807 0.15870 0.15944 Eigenvalues --- 0.15991 0.16039 0.16097 0.16427 0.17464 Eigenvalues --- 0.17761 0.18632 0.19203 0.19923 0.20517 Eigenvalues --- 0.21792 0.21879 0.22160 0.22370 0.22722 Eigenvalues --- 0.23177 0.23555 0.24184 0.24322 0.24802 Eigenvalues --- 0.25115 0.26158 0.26856 0.27465 0.27848 Eigenvalues --- 0.28491 0.29451 0.29988 0.30323 0.31687 Eigenvalues --- 0.31868 0.33677 0.33955 0.34217 0.34445 Eigenvalues --- 0.34538 0.34600 0.35071 0.35277 0.35401 Eigenvalues --- 0.35486 0.35531 0.35592 0.35622 0.35661 Eigenvalues --- 0.35865 0.35954 0.36170 0.36442 0.36861 Eigenvalues --- 0.38106 0.39441 0.39901 0.40798 0.41757 Eigenvalues --- 0.42772 0.43249 0.43570 0.44557 0.45371 Eigenvalues --- 0.45678 0.46473 0.46698 0.47396 0.47673 Eigenvalues --- 0.48177 0.48301 0.49440 0.50573 0.51072 Eigenvalues --- 0.52265 0.53783 0.54268 0.55635 0.59728 Eigenvalues --- 0.62225 0.65586 1.26986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-2.37550000D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33721 0.25900 0.01077 0.27653 0.11648 Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00001 0.00001 -3.10864 D102 0.02607 0.00000 0.00000 0.00001 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 -0.00001 -0.00001 -0.02360 D106 3.10729 0.00000 0.00000 -0.00001 -0.00001 3.10728 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.921962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925913 6.672858 2 9 0 -2.016727 10.808402 2.836448 3 9 0 2.401813 9.484285 -0.008839 4 8 0 1.073544 8.395153 4.459958 5 7 0 1.118822 11.162697 5.088453 6 7 0 2.141166 10.899657 5.933396 7 7 0 2.716643 12.529600 4.474706 8 7 0 -0.509363 7.358196 6.484846 9 7 0 3.786690 4.284943 11.984598 10 6 0 3.070495 11.743844 5.526138 11 6 0 1.482727 12.129583 4.227303 12 6 0 -0.105853 10.394568 5.141463 13 6 0 -0.065421 9.168548 4.188084 14 6 0 -1.363911 8.315531 4.368346 15 6 0 -1.368329 7.099396 3.430964 16 6 0 -1.496646 7.856787 5.797001 17 6 0 -2.208057 7.236892 8.038203 18 6 0 -0.889394 7.009043 7.764250 19 6 0 2.996928 4.748124 11.272918 20 6 0 0.111140 6.432777 8.681735 21 6 0 -0.107165 6.404051 10.064312 22 6 0 0.833369 5.849654 10.917486 23 6 0 2.017881 5.320651 10.392533 24 6 0 2.251809 5.352555 9.013709 25 6 0 1.302033 5.905757 8.169094 26 6 0 0.056813 9.654382 2.746426 27 6 0 1.182303 9.332439 1.990216 28 6 0 1.304634 9.809514 0.695280 29 6 0 0.340819 10.608808 0.103131 30 6 0 -0.787654 10.936486 0.846342 31 6 0 -0.908127 10.458288 2.139727 32 1 0 4.036019 11.799203 6.008418 33 1 0 0.825735 12.505554 3.456238 34 1 0 0.919314 7.960236 5.317089 35 1 0 -2.220491 8.950644 4.131629 36 1 0 -2.756254 7.023370 8.943576 37 1 0 -1.010072 6.833116 10.484811 38 1 0 0.659224 5.832756 11.987177 39 1 0 3.171029 4.943661 8.610140 40 1 0 1.477358 5.927326 7.100017 41 1 0 1.958692 8.715592 2.422239 42 1 0 0.471839 10.964839 -0.911423 43 1 0 -1.573592 11.558447 0.434895 44 1 0 -0.944829 11.045760 4.893671 45 1 0 -0.215915 10.058755 6.173029 46 1 0 -0.485741 6.482531 3.612122 47 1 0 -2.261942 6.493591 3.598093 48 1 0 -1.360949 7.421102 2.387151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652299 4.243740 4.787553 0.000000 5 N 5.466633 3.876690 5.517747 2.838373 0.000000 6 N 5.978041 5.185314 6.114031 3.095703 1.352148 7 N 7.655833 5.296339 5.429111 4.449005 2.190466 8 N 2.553428 5.242793 7.427190 2.771470 4.367509 9 N 9.349800 12.646099 13.145097 8.993063 10.098408 10 C 7.255523 5.830035 6.015706 4.042065 2.082865 11 C 6.608532 3.990761 5.078112 3.763978 1.344944 12 C 4.094868 3.022547 5.800226 2.419315 1.446604 13 C 4.035066 2.885071 4.878637 1.403316 2.487917 14 C 2.848245 2.997880 5.891215 2.440475 3.845630 15 C 3.718679 3.811901 5.633286 2.949671 5.044166 16 C 1.734157 4.212765 7.180147 2.946760 4.274547 17 C 1.718465 6.312729 9.542357 4.991423 5.931366 18 C 2.540033 6.323705 8.796578 4.085679 5.333448 19 C 8.192886 11.534198 12.250038 7.963456 9.106131 20 C 3.986614 7.605346 9.491310 4.754002 6.024885 21 C 4.705206 8.676793 10.828258 6.063607 6.993348 22 C 6.079424 9.900273 11.621323 6.945280 7.892245 23 C 6.761655 10.172900 11.210344 6.748317 7.941730 24 C 6.292604 9.281445 9.924720 5.601995 7.102749 25 C 4.975589 7.967886 8.994108 4.472917 6.095846 26 C 5.262919 2.374749 3.622078 2.357030 2.981270 27 C 6.428712 3.623308 2.346590 2.643854 3.599021 28 C 7.598584 4.076004 1.343637 4.028228 4.600609 29 C 7.839986 3.615090 2.350486 4.941569 5.075975 30 C 6.918812 2.342551 3.607343 4.793814 4.656322 31 C 5.594977 1.355356 4.064570 3.683344 3.646875 32 H 8.051936 6.904985 6.651080 4.770907 3.124342 33 H 6.774444 3.368094 4.859923 4.238427 2.133844 34 H 4.139549 4.783928 5.734636 0.973454 3.216806 35 H 2.846540 2.273825 6.228479 3.356640 4.118216 36 H 2.454834 7.222907 10.621088 6.054087 6.856546 37 H 4.433092 8.678347 11.348407 6.563555 7.238656 38 H 6.778868 10.754237 12.659964 7.962196 8.729943 39 H 7.115264 9.728490 9.772193 5.791049 7.435741 40 H 4.914256 7.362850 8.002651 3.636364 5.619969 41 H 6.572551 4.511693 2.587931 2.244653 3.715159 42 H 8.874287 4.501552 2.594512 5.984737 6.037901 43 H 7.356542 2.554680 4.505874 5.763236 5.390855 44 H 4.133874 2.331839 6.137819 3.359711 2.076119 45 H 3.536129 3.864928 6.737805 2.713833 2.043652 46 H 4.210895 4.653896 5.519045 2.609275 5.163152 47 H 3.469636 4.388374 6.610962 3.934998 5.954098 48 H 4.613209 3.479326 4.914862 3.342463 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457729 6.418037 0.000000 9 N 9.114781 11.203474 7.625499 0.000000 10 C 1.319911 1.359460 5.741814 9.892414 0.000000 11 C 2.203863 1.320520 5.641902 11.270415 2.087289 12 C 2.435440 3.601307 3.344706 9.965336 3.472421 13 C 3.303314 4.372495 2.957968 9.973665 4.272764 14 C 4.627380 5.866908 2.475139 10.039005 5.723440 15 C 5.746365 6.874847 3.182923 10.375936 6.757501 16 C 4.744611 6.429265 1.302479 8.885835 6.003446 17 C 6.063151 8.060021 2.305037 7.760479 7.381477 18 C 5.260532 7.368932 1.379568 6.862785 6.565685 19 C 8.190493 10.336615 6.483223 1.159634 9.053783 20 C 5.623823 7.852324 2.463279 5.388113 6.850037 21 C 6.506145 8.760133 3.726222 4.831173 7.694539 22 C 7.214847 9.469837 4.871029 3.508441 8.295351 23 C 7.143137 9.352962 5.080214 2.595389 8.126944 24 C 6.345936 8.504621 4.247565 3.510248 7.326799 25 C 5.535478 7.715239 2.868349 4.833077 6.648003 26 C 4.006496 4.281183 4.423664 11.317538 4.601623 27 C 4.350202 4.329981 5.192406 11.495553 4.677915 28 C 5.415353 4.865871 6.543594 12.811331 5.495188 29 C 6.108832 5.333353 7.212182 13.893688 6.176443 30 C 5.870048 5.289910 6.683886 13.756031 6.118630 31 C 4.887219 4.783453 5.352536 12.532876 5.380508 32 H 2.098877 2.150931 6.372601 9.604218 1.080692 33 H 3.231961 2.147880 6.119661 12.209776 3.147004 34 H 3.242368 4.981876 1.940935 8.135434 4.357405 35 H 5.105787 6.107530 3.316848 10.932708 6.143383 36 H 6.933362 8.957788 3.347533 7.717313 8.240920 37 H 6.868947 9.080732 4.065235 5.634845 8.084227 38 H 8.032304 10.272191 5.828226 3.489524 9.082963 39 H 6.610557 8.651864 4.887959 3.492838 7.467507 40 H 5.150312 7.212358 2.524457 5.647085 6.232741 41 H 4.139040 4.397018 4.943541 10.696305 4.476673 42 H 7.045740 6.041358 8.287064 14.896865 6.985847 43 H 6.668354 5.972381 7.441545 14.663974 6.893669 44 H 3.259714 3.972869 4.039753 10.880127 4.124338 45 H 2.514034 4.193956 2.734294 9.117680 3.749465 46 H 5.639144 6.896837 3.003313 9.653052 6.632623 47 H 6.652398 7.873256 3.486031 10.573436 7.727703 48 H 6.077911 6.861588 4.185720 11.333343 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553606 0.000000 14 C 4.761326 2.550061 1.564035 0.000000 15 C 5.836562 3.921456 2.559724 1.535478 0.000000 16 C 5.440349 2.967215 2.521455 1.506359 2.487617 17 C 7.216874 4.772975 4.810988 3.917128 4.685158 18 C 6.660096 4.353703 4.258093 3.669365 4.360610 19 C 10.315979 8.894061 8.894549 8.911589 9.277941 20 C 7.360490 5.317556 5.263888 4.932125 5.495800 21 C 8.329474 6.337087 6.494169 6.138174 6.787882 22 C 9.198789 7.409509 7.556966 7.334836 7.902996 23 C 9.200979 7.604514 7.592210 7.529718 7.943161 24 C 8.332423 6.780469 6.574041 6.590299 6.879237 25 C 7.369286 5.594472 5.325803 5.230674 5.568257 26 C 3.217584 2.512078 1.526221 2.538031 3.004592 27 C 3.594277 3.566206 2.532647 3.629437 3.683472 28 C 4.229612 4.701096 3.806254 4.779596 4.687583 29 C 4.541531 5.062628 4.350427 5.133935 5.129486 30 C 4.243702 4.382532 3.848956 4.427865 4.662693 31 C 3.587113 3.107751 2.563074 3.125042 3.627842 32 H 3.130627 4.458668 5.201517 6.632123 7.611731 33 H 1.080525 2.857289 3.530633 4.814850 5.834475 34 H 4.346093 2.647223 1.924676 2.497892 3.087366 35 H 4.881457 2.752521 2.166793 1.092306 2.155048 36 H 8.141597 5.731114 5.870015 4.953890 5.685157 37 H 8.568723 6.484822 6.781989 6.303482 7.067957 38 H 10.027155 8.261918 8.513429 8.264613 8.883926 39 H 8.584701 7.244451 6.919455 7.065975 7.216429 40 H 6.835240 5.128230 4.622233 4.608509 4.788908 41 H 3.891032 3.804666 2.724043 3.871314 3.833887 42 H 5.365168 6.107075 5.433257 6.185853 6.097884 43 H 4.904043 5.065634 4.698151 5.102206 5.376030 44 H 2.740756 1.090565 2.189781 2.811716 4.229971 45 H 3.310523 1.090418 2.180625 2.759276 4.195806 46 H 6.011864 4.217491 2.779044 2.168628 1.091926 47 H 6.795796 4.716813 3.511151 2.172375 1.092462 48 H 5.800210 4.242994 2.824060 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735739 6.614319 5.703157 0.000000 20 C 3.596453 2.537599 1.474764 4.228481 0.000000 21 C 4.717101 3.035208 2.503633 3.719975 1.400000 22 C 5.973016 4.411913 3.775578 2.453709 2.420791 23 C 6.316867 5.203211 4.267410 1.435756 2.792726 24 C 5.537987 4.938901 3.764606 2.454499 2.420651 25 C 4.155231 3.756299 2.486663 3.721089 1.399563 26 C 3.866598 6.243139 5.750798 10.267263 6.753486 27 C 4.883229 7.243205 6.559693 10.510821 7.371015 28 C 6.139044 8.536738 7.913706 11.847698 8.752728 29 C 6.585594 8.990659 8.553624 12.890565 9.543816 30 C 5.873349 8.211419 7.955665 12.701668 9.082104 31 C 4.526567 6.845380 6.597947 11.457338 7.748646 32 H 6.796891 7.995199 7.091423 8.860722 7.165880 33 H 5.699443 7.612956 7.191124 11.224628 8.043325 34 H 2.465336 4.208104 3.188227 7.078561 3.782475 35 H 2.119891 4.265961 4.328691 9.791865 5.699089 36 H 3.490291 1.079728 2.208207 6.610724 2.939270 37 H 4.822885 2.753923 2.728912 4.585232 2.160664 38 H 6.860231 5.078120 4.649192 2.674220 3.403876 39 H 6.179583 5.875423 4.633397 2.675618 3.403750 40 H 3.776953 4.022119 2.685672 4.594856 2.150317 41 H 4.905703 7.147545 6.289753 9.754652 6.914187 42 H 7.651004 10.058590 9.631645 13.909772 10.615949 43 H 6.516163 8.768619 8.653592 13.591647 9.855008 44 H 3.360068 5.098167 4.953624 9.792469 6.061692 45 H 2.574943 3.925611 3.505183 8.033308 4.421345 46 H 2.772040 4.808911 4.204797 8.592144 5.104872 47 H 2.697995 4.502219 4.416610 9.466007 5.610582 48 H 3.440248 5.717159 5.413442 10.251475 6.539542 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788629 2.408001 1.386175 0.000000 26 C 8.008931 9.046834 9.004996 7.912177 6.708806 27 C 8.684999 9.588937 9.348346 8.143266 7.066472 28 C 10.068223 10.972515 10.709591 9.484613 8.431917 29 C 10.821543 11.825499 11.689694 10.520383 9.386287 30 C 10.294513 11.398751 11.425340 10.350096 9.126758 31 C 8.937416 10.065852 10.152125 9.127175 7.871697 32 H 7.919843 8.351830 8.078675 7.333107 6.846598 33 H 9.042415 9.998564 10.057646 9.169763 8.123742 34 H 5.100146 5.985515 5.825323 4.715987 3.535716 35 H 6.793232 8.061641 8.386869 7.535410 6.162843 36 H 2.942325 4.261375 5.271726 5.279889 4.280020 37 H 1.084508 2.133701 3.385937 3.872476 3.401230 38 H 2.147357 1.083905 2.156639 3.407115 3.872504 39 H 3.872198 3.407246 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142977 1.083572 41 H 8.246954 9.035993 8.663413 7.405633 6.430608 42 H 11.899696 12.892591 12.728964 11.540115 10.427815 43 H 11.020157 12.176555 12.286714 11.258012 10.001997 44 H 6.998762 8.151556 8.473017 7.720479 6.495877 45 H 5.339548 6.428640 6.726344 6.025566 4.851375 46 H 6.463763 7.450432 7.320660 6.160208 4.928975 47 H 6.816382 7.973024 8.115238 7.141764 5.825935 48 H 7.845072 8.947127 8.939492 7.825737 6.543592 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574490 5.511313 6.296726 7.067104 7.117523 33 H 3.037146 3.513548 3.888555 3.882797 3.446238 34 H 3.197241 3.608351 4.992937 5.876645 5.635547 35 H 2.756836 4.038617 4.997265 5.053574 4.097523 36 H 7.296590 8.318248 9.606654 10.029990 9.206142 37 H 8.305442 9.122021 10.490554 11.129242 10.477938 38 H 10.017944 10.604746 11.989083 12.811815 12.339357 39 H 8.140784 8.187784 9.476548 10.605337 10.576468 40 H 5.904460 6.147514 7.491454 8.494964 8.326489 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162606 43 H 3.409818 3.868991 3.377981 2.162603 1.083431 44 H 2.747704 3.986253 4.920861 4.979266 4.051853 45 H 3.461142 4.469729 5.690336 6.120144 5.428710 46 H 3.332331 3.678985 4.773073 5.479268 5.251514 47 H 4.011552 4.744170 5.669403 5.993674 5.430006 48 H 2.669581 3.206072 3.958822 4.274837 3.880810 31 32 33 34 35 31 C 0.000000 32 H 6.419455 0.000000 33 H 2.988440 4.161548 0.000000 34 H 4.435701 4.992941 4.912376 0.000000 35 H 2.821872 7.126047 4.730014 3.499229 0.000000 36 H 7.842614 8.806743 8.543762 5.247754 5.211167 37 H 9.099048 8.376345 9.216701 5.630122 6.805288 38 H 10.992016 9.096527 10.831938 7.005990 8.928808 39 H 9.429574 7.383469 9.446975 5.001412 8.073504 40 H 7.129140 6.497482 7.548167 2.760972 5.623688 41 H 3.366817 5.165716 4.088588 3.167180 4.521375 42 H 3.386801 7.828393 4.644944 6.929808 6.061188 43 H 2.135333 7.911376 3.972694 6.557250 4.570006 44 H 2.816145 5.159379 2.707786 3.629707 2.568566 45 H 4.111728 4.597304 3.801685 2.534791 3.068150 46 H 4.260634 7.379401 6.166123 2.657951 3.061181 47 H 4.436042 8.580414 6.759997 3.902100 2.514654 48 H 3.080709 7.836365 5.637037 3.751640 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727215 2.458532 0.000000 39 H 6.290394 4.956414 4.301632 0.000000 40 H 4.745892 4.297044 4.956069 2.473174 0.000000 41 H 8.223270 8.795586 10.074096 7.347608 5.466966 42 H 11.093997 12.212343 13.883345 11.584488 9.516868 43 H 9.714075 11.119672 13.085267 11.536960 9.243466 44 H 5.988540 7.000819 8.947974 8.245486 6.077279 45 H 4.831441 5.443060 7.240805 6.601143 4.560174 46 H 5.819978 6.901571 8.477895 6.381244 4.040721 47 H 5.394367 7.007805 8.907673 7.552488 5.154269 48 H 6.715041 8.126557 9.938030 8.087158 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468567 5.976003 4.531983 0.000000 45 H 4.538879 7.175197 6.084286 1.772639 0.000000 46 H 3.518186 6.439759 6.086305 4.761952 4.406862 47 H 4.912603 6.913852 6.011024 4.912794 4.850455 48 H 3.563278 5.176657 4.579754 4.426505 4.754070 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729778 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514882287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5090350115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000024 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2878 2422. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 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 -0.000000255 0.000000993 0.000000686 2 9 0.000000470 0.000001410 0.000001063 3 9 -0.000000643 0.000000264 -0.000000267 4 8 -0.000000075 -0.000000372 -0.000000673 5 7 0.000000431 -0.000001546 0.000000655 6 7 0.000001240 -0.000000660 -0.000000172 7 7 0.000002700 -0.000000846 0.000000997 8 7 -0.000000135 0.000000290 -0.000000137 9 7 0.000000113 -0.000002957 -0.000001265 10 6 0.000001088 -0.000000772 -0.000000394 11 6 0.000001096 -0.000000150 -0.000000092 12 6 0.000000267 0.000000604 0.000001430 13 6 0.000000212 0.000000462 0.000000405 14 6 -0.000000164 0.000001609 -0.000000076 15 6 -0.000001872 0.000001013 -0.000000276 16 6 -0.000000049 0.000000551 0.000001102 17 6 0.000000001 0.000000985 0.000000576 18 6 -0.000000119 -0.000000270 -0.000000153 19 6 -0.000000582 -0.000002208 -0.000002101 20 6 -0.000000138 -0.000000282 -0.000000903 21 6 -0.000000193 -0.000000417 -0.000000033 22 6 0.000000060 -0.000001288 -0.000000238 23 6 0.000000158 -0.000001836 -0.000000735 24 6 -0.000000447 -0.000001604 -0.000001290 25 6 -0.000000191 -0.000001011 -0.000001171 26 6 0.000000306 0.000001199 0.000000078 27 6 -0.000000727 0.000000416 -0.000000047 28 6 -0.000000715 0.000000408 -0.000000141 29 6 -0.000000544 0.000000970 0.000000402 30 6 -0.000000209 0.000001306 0.000001011 31 6 0.000000021 0.000001061 0.000000222 32 1 0.000001126 -0.000001812 -0.000000395 33 1 0.000000868 0.000000411 0.000000381 34 1 -0.000000307 -0.000000239 0.000000002 35 1 -0.000000056 0.000001330 0.000000755 36 1 0.000000122 0.000000545 0.000000619 37 1 0.000000569 -0.000000565 -0.000000036 38 1 0.000000389 -0.000001424 -0.000000596 39 1 -0.000000720 -0.000001819 -0.000001521 40 1 -0.000000700 -0.000000896 -0.000000620 41 1 -0.000000725 -0.000000142 -0.000000307 42 1 -0.000000462 0.000001232 0.000000382 43 1 0.000000087 0.000001934 0.000001165 44 1 0.000001283 0.000000182 0.000001088 45 1 0.000000527 0.000000541 0.000000124 46 1 -0.000000802 0.000000555 -0.000000081 47 1 -0.000001113 0.000001600 0.000000167 48 1 -0.000001189 0.000001244 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002957 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000893 RMS 0.000000227 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 3.46D-11 DEPred=-3.92D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 Eigenvalues --- 0.00196 0.00394 0.00424 0.00459 0.00833 Eigenvalues --- 0.00900 0.00960 0.01344 0.01449 0.01641 Eigenvalues --- 0.01779 0.01872 0.01901 0.01986 0.02022 Eigenvalues --- 0.02049 0.02149 0.02153 0.02168 0.02204 Eigenvalues --- 0.02214 0.02223 0.02230 0.02253 0.02291 Eigenvalues --- 0.02355 0.02373 0.02418 0.02566 0.02807 Eigenvalues --- 0.02924 0.03203 0.03495 0.04565 0.04752 Eigenvalues --- 0.04967 0.05313 0.05459 0.05540 0.05592 Eigenvalues --- 0.05757 0.06181 0.06796 0.07017 0.07577 Eigenvalues --- 0.07928 0.08343 0.08532 0.09470 0.12339 Eigenvalues --- 0.12928 0.14188 0.14590 0.14948 0.15051 Eigenvalues --- 0.15534 0.15749 0.15828 0.15879 0.15964 Eigenvalues --- 0.16026 0.16054 0.16104 0.17008 0.17467 Eigenvalues --- 0.18154 0.18616 0.19875 0.19959 0.20748 Eigenvalues --- 0.21829 0.22060 0.22192 0.22508 0.22740 Eigenvalues --- 0.23148 0.23570 0.24161 0.24557 0.24829 Eigenvalues --- 0.25089 0.25714 0.26870 0.27601 0.28564 Eigenvalues --- 0.29011 0.29785 0.30108 0.30464 0.31266 Eigenvalues --- 0.32043 0.33860 0.34213 0.34243 0.34441 Eigenvalues --- 0.34542 0.34674 0.35072 0.35351 0.35421 Eigenvalues --- 0.35487 0.35559 0.35589 0.35623 0.35721 Eigenvalues --- 0.35921 0.36181 0.36278 0.36664 0.37308 Eigenvalues --- 0.38152 0.39589 0.40149 0.40593 0.41881 Eigenvalues --- 0.42853 0.43352 0.43983 0.44160 0.45105 Eigenvalues --- 0.45832 0.45959 0.46779 0.47511 0.47700 Eigenvalues --- 0.48276 0.48690 0.49457 0.49645 0.50399 Eigenvalues --- 0.52051 0.53652 0.54211 0.55806 0.59206 Eigenvalues --- 0.62612 0.65347 1.26653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-2.99005214D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22887 0.16106 0.17096 0.00870 0.43041 Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15394 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0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14082 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11210 D5 1.24440 0.00000 0.00000 0.00000 0.00000 1.24440 D6 -0.87053 0.00000 0.00001 0.00000 0.00000 -0.87053 D7 -2.97055 0.00000 0.00001 0.00000 0.00000 -2.97055 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06792 0.00000 0.00000 0.00000 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-1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13257 0.00000 0.00000 0.00000 0.00000 -2.13256 D53 1.04243 0.00000 0.00000 0.00000 -0.00001 1.04242 D54 1.00486 0.00000 -0.00001 0.00000 -0.00001 1.00485 D55 3.10198 0.00000 -0.00001 0.00000 -0.00001 3.10197 D56 -1.08959 0.00000 -0.00001 0.00000 -0.00001 -1.08960 D57 -1.13364 0.00000 -0.00001 0.00000 -0.00001 -1.13365 D58 0.96348 0.00000 -0.00001 0.00000 -0.00001 0.96348 D59 3.05510 0.00000 0.00000 0.00000 -0.00001 3.05509 D60 3.08273 0.00000 -0.00001 0.00000 -0.00001 3.08272 D61 -1.10333 0.00000 -0.00001 0.00000 -0.00001 -1.10334 D62 0.98828 0.00000 -0.00001 0.00000 -0.00001 0.98828 D63 2.36781 0.00000 -0.00002 0.00001 0.00000 2.36781 D64 -0.78835 0.00000 -0.00002 0.00001 -0.00001 -0.78836 D65 -1.76710 0.00000 -0.00002 0.00001 -0.00001 -1.76711 D66 1.35992 0.00000 -0.00002 0.00001 -0.00001 1.35991 D67 0.30783 0.00000 -0.00002 0.00001 0.00000 0.30783 D68 -2.84833 0.00000 -0.00002 0.00001 -0.00001 -2.84834 D69 -0.01460 0.00000 0.00000 0.00000 0.00001 -0.01460 D70 3.13828 0.00000 0.00001 0.00000 0.00001 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00000 0.00000 -0.02670 D73 2.83210 0.00000 0.00000 -0.00001 0.00000 2.83209 D74 -0.30781 0.00000 0.00000 -0.00001 -0.00001 -0.30782 D75 -0.32130 0.00000 0.00000 -0.00001 -0.00001 -0.32131 D76 2.82198 0.00000 -0.00001 -0.00001 -0.00002 2.82196 D77 3.13137 0.00000 -0.00001 0.00000 -0.00001 3.13136 D78 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00001 0.00000 0.00001 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10864 0.00000 -0.00001 0.00000 -0.00001 -3.10865 D102 0.02608 0.00000 -0.00001 0.00000 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00001 0.00000 0.00001 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 -0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.144748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925934 6.672874 2 9 0 -2.016727 10.808393 2.836421 3 9 0 2.401835 9.484256 -0.008822 4 8 0 1.073545 8.395178 4.459980 5 7 0 1.118801 11.162724 5.088454 6 7 0 2.141137 10.899691 5.933407 7 7 0 2.716627 12.529624 4.474711 8 7 0 -0.509362 7.358214 6.484856 9 7 0 3.786685 4.284871 11.984561 10 6 0 3.070469 11.743877 5.526150 11 6 0 1.482713 12.129603 4.227298 12 6 0 -0.105872 10.394593 5.141460 13 6 0 -0.065423 9.168564 4.188092 14 6 0 -1.363909 8.315544 4.368354 15 6 0 -1.368318 7.099401 3.430980 16 6 0 -1.496645 7.856806 5.797013 17 6 0 -2.208052 7.236914 8.038218 18 6 0 -0.889390 7.009060 7.764260 19 6 0 2.996926 4.748069 11.272887 20 6 0 0.111145 6.432784 8.681736 21 6 0 -0.107149 6.404058 10.064315 22 6 0 0.833384 5.849642 10.917480 23 6 0 2.017883 5.320619 10.392515 24 6 0 2.251799 5.352525 9.013688 25 6 0 1.302026 5.905746 8.169083 26 6 0 0.056819 9.654385 2.746429 27 6 0 1.182314 9.332435 1.990228 28 6 0 1.304649 9.809489 0.695285 29 6 0 0.340832 10.608767 0.103118 30 6 0 -0.787646 10.936452 0.846319 31 6 0 -0.908123 10.458275 2.139712 32 1 0 4.035989 11.799238 6.008438 33 1 0 0.825726 12.505570 3.456226 34 1 0 0.919313 7.960267 5.317113 35 1 0 -2.220491 8.950651 4.131631 36 1 0 -2.756246 7.023389 8.943592 37 1 0 -1.010046 6.833134 10.484823 38 1 0 0.659247 5.832742 11.987173 39 1 0 3.171009 4.943617 8.610109 40 1 0 1.477341 5.927314 7.100005 41 1 0 1.958704 8.715598 2.422265 42 1 0 0.471855 10.964782 -0.911441 43 1 0 -1.573585 11.558405 0.434861 44 1 0 -0.944847 11.045778 4.893649 45 1 0 -0.215949 10.058795 6.173028 46 1 0 -0.485720 6.482549 3.612142 47 1 0 -2.261922 6.493587 3.598117 48 1 0 -1.360944 7.421098 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896697 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652296 4.243740 4.787550 0.000000 5 N 5.466623 3.876692 5.517758 2.838369 0.000000 6 N 5.978023 5.185315 6.114042 3.095694 1.352148 7 N 7.655825 5.296345 5.429128 4.448997 2.190467 8 N 2.553428 5.242801 7.427178 2.771464 4.367511 9 N 9.349801 12.646121 13.145062 8.993057 10.098453 10 C 7.255507 5.830038 6.015719 4.042055 2.082865 11 C 6.608529 3.990766 5.078126 3.763972 1.344945 12 C 4.094863 3.022548 5.800234 2.419318 1.446603 13 C 4.035067 2.885072 4.878638 1.403317 2.487913 14 C 2.848250 2.997880 5.891213 2.440476 3.845625 15 C 3.718685 3.811897 5.633279 2.949674 5.044163 16 C 1.734157 4.212772 7.180143 2.946758 4.274542 17 C 1.718465 6.312746 9.542351 4.991417 5.931361 18 C 2.540034 6.323718 8.796566 4.085671 5.333450 19 C 8.192887 11.534218 12.250003 7.963448 9.106172 20 C 3.986614 7.605360 9.491288 4.753992 6.024897 21 C 4.705210 8.676814 10.828237 6.063594 6.993358 22 C 6.079429 9.900296 11.621297 6.945268 7.892266 23 C 6.761655 10.172919 11.210312 6.748308 7.941763 24 C 6.292601 9.281456 9.924686 5.601989 7.102785 25 C 4.975586 7.967895 8.994079 4.472910 6.095873 26 C 5.262926 2.374748 3.622078 2.357029 2.981271 27 C 6.428715 3.623307 2.346590 2.643852 3.599027 28 C 7.598588 4.076004 1.343637 4.028227 4.600622 29 C 7.839994 3.615090 2.350487 4.941567 5.075991 30 C 6.918822 2.342551 3.607344 4.793813 4.656334 31 C 5.594988 1.355356 4.064570 3.683344 3.646882 32 H 8.051914 6.904986 6.651092 4.770893 3.124341 33 H 6.774448 3.368102 4.859940 4.238426 2.133846 34 H 4.139543 4.783930 5.734632 0.973455 3.216802 35 H 2.846546 2.273828 6.228482 3.356641 4.118210 36 H 2.454836 7.222927 10.621082 6.054080 6.856542 37 H 4.433101 8.678372 11.348390 6.563541 7.238656 38 H 6.778874 10.754264 12.659939 7.962183 8.729961 39 H 7.115259 9.728498 9.772155 5.791045 7.435786 40 H 4.914250 7.362852 8.002622 3.636364 5.620001 41 H 6.572549 4.511692 2.587931 2.244650 3.715162 42 H 8.874295 4.501552 2.594514 5.984735 6.037919 43 H 7.356554 2.554679 4.505875 5.763235 5.390866 44 H 4.133879 2.331838 6.137822 3.359711 2.076118 45 H 3.536115 3.864925 6.737816 2.713844 2.043653 46 H 4.210904 4.653886 5.519022 2.609270 5.163141 47 H 3.469642 4.388377 6.610957 3.934997 5.954094 48 H 4.613213 3.479317 4.914863 3.342473 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457724 6.418035 0.000000 9 N 9.114831 11.203518 7.625497 0.000000 10 C 1.319911 1.359459 5.741807 9.892462 0.000000 11 C 2.203863 1.320521 5.641904 11.270459 2.087289 12 C 2.435438 3.601307 3.344715 9.965377 3.472420 13 C 3.303306 4.372491 2.957968 9.973672 4.272757 14 C 4.627371 5.866904 2.475138 10.039001 5.723432 15 C 5.746357 6.874844 3.182915 10.375903 6.757494 16 C 4.744599 6.429259 1.302479 8.885834 6.003434 17 C 6.063136 8.060014 2.305037 7.760480 7.381462 18 C 5.260526 7.368930 1.379567 6.862785 6.565677 19 C 8.190536 10.336651 6.483221 1.159634 9.053823 20 C 5.623828 7.852328 2.463277 5.388114 6.850039 21 C 6.506144 8.760134 3.726220 4.831173 7.694535 22 C 7.214860 9.469850 4.871028 3.508441 8.295360 23 C 7.143170 9.352989 5.080212 2.595390 8.126972 24 C 6.345978 8.504653 4.247563 3.510249 7.326835 25 C 5.535508 7.715260 2.868346 4.833077 6.648026 26 C 4.006494 4.281184 4.423663 11.317537 4.601621 27 C 4.350206 4.329987 5.192398 11.495536 4.677919 28 C 5.415364 4.865889 6.543586 12.811310 5.495201 29 C 6.108846 5.333378 7.212177 13.893677 6.176461 30 C 5.870058 5.289930 6.683885 13.756034 6.118645 31 C 4.887224 4.783463 5.352538 12.532884 5.380514 32 H 2.098875 2.150930 6.372588 9.604265 1.080692 33 H 3.231962 2.147882 6.119668 12.209819 3.147005 34 H 3.242359 4.981868 1.940928 8.135429 4.357393 35 H 5.105777 6.107527 3.316849 10.932711 6.143375 36 H 6.933347 8.957782 3.347534 7.717313 8.240905 37 H 6.868933 9.080724 4.065234 5.634846 8.084209 38 H 8.032313 10.272202 5.828225 3.489524 9.082968 39 H 6.610612 8.651906 4.887956 3.492839 7.467559 40 H 5.150351 7.212385 2.524455 5.647085 6.232775 41 H 4.139041 4.397019 4.943529 10.696277 4.476672 42 H 7.045756 6.041388 8.287058 14.896851 6.985869 43 H 6.668364 5.972401 7.441546 14.663982 6.893683 44 H 3.259714 3.972871 4.039767 10.880179 4.124338 45 H 2.514037 4.193958 2.734312 9.117740 3.749467 46 H 5.639131 6.896823 3.003304 9.653011 6.632608 47 H 6.652388 7.873253 3.486016 10.573386 7.727694 48 H 6.077911 6.861593 4.185715 11.333313 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440347 2.967215 2.521455 1.506361 2.487617 17 C 7.216873 4.772977 4.810988 3.917131 4.685157 18 C 6.660100 4.353713 4.258094 3.669365 4.360602 19 C 10.316017 8.894099 8.894554 8.911584 9.277910 20 C 7.360501 5.317574 5.263888 4.932123 5.495783 21 C 8.329484 6.337104 6.494170 6.138175 6.787870 22 C 9.198809 7.409535 7.556969 7.334836 7.902978 23 C 9.201009 7.604547 7.592214 7.529714 7.943134 24 C 8.332455 6.780503 6.574044 6.590292 6.879204 25 C 7.369309 5.594500 5.325804 5.230667 5.568228 26 C 3.217585 2.512081 1.526223 2.538032 3.004592 27 C 3.594283 3.566211 2.532648 3.629436 3.683468 28 C 4.229628 4.701105 3.806255 4.779594 4.687575 29 C 4.541552 5.062638 4.350429 5.133932 5.129475 30 C 4.243720 4.382540 3.848958 4.427863 4.662683 31 C 3.587122 3.107757 2.563076 3.125042 3.627836 32 H 3.130626 4.458665 5.201508 6.632111 7.611721 33 H 1.080525 2.857291 3.530635 4.814852 5.834478 34 H 4.346089 2.647226 1.924676 2.497893 3.087369 35 H 4.881456 2.752515 2.166794 1.092306 2.155050 36 H 8.141598 5.731118 5.870016 4.953894 5.685157 37 H 8.568725 6.484833 6.781989 6.303486 7.067952 38 H 10.027174 8.261942 8.513432 8.264615 8.883911 39 H 8.584741 7.244489 6.919459 7.065965 7.216389 40 H 6.835267 5.128260 4.622236 4.608499 4.788873 41 H 3.891034 3.804670 2.724043 3.871313 3.833885 42 H 5.365192 6.107085 5.433259 6.185850 6.097872 43 H 4.904060 5.065640 4.698152 5.102204 5.376020 44 H 2.740757 1.090564 2.189779 2.811713 4.229967 45 H 3.310524 1.090418 2.180628 2.759272 4.195806 46 H 6.011853 4.217486 2.779037 2.168628 1.091928 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800215 4.242996 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717102 3.035212 2.503634 3.719976 1.400001 22 C 5.973017 4.411916 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537983 4.938900 3.764605 2.454498 2.420651 25 C 4.155227 3.756298 2.486662 3.721089 1.399564 26 C 3.866601 6.243143 5.750799 10.267261 6.753483 27 C 4.883228 7.243202 6.559686 10.510803 7.371002 28 C 6.139043 8.536737 7.913698 11.847676 8.752714 29 C 6.585594 8.990662 8.553621 12.890553 9.543809 30 C 5.873352 8.211427 7.955669 12.701669 9.082104 31 C 4.526572 6.845390 6.597953 11.457345 7.748650 32 H 6.796875 7.995177 7.091408 8.860759 7.165874 33 H 5.699447 7.612963 7.191134 11.224666 8.043340 34 H 2.465332 4.208095 3.188218 7.078554 3.782463 35 H 2.119893 4.265966 4.328695 9.791868 5.699091 36 H 3.490292 1.079728 2.208207 6.610725 2.939272 37 H 4.822888 2.753930 2.728913 4.585233 2.160664 38 H 6.860233 5.078124 4.649193 2.674221 3.403876 39 H 6.179578 5.875421 4.633396 2.675617 3.403750 40 H 3.776947 4.022116 2.685671 4.594856 2.150318 41 H 4.905699 7.147537 6.289739 9.754624 6.914166 42 H 7.651004 10.058593 9.631642 13.909758 10.615940 43 H 6.516166 8.768630 8.653598 13.591654 9.855012 44 H 3.360073 5.098181 4.953643 9.792517 6.061719 45 H 2.574941 3.925610 3.505199 8.033364 4.421376 46 H 2.772042 4.808913 4.204789 8.592104 5.104852 47 H 2.697991 4.502214 4.416594 9.465960 5.610555 48 H 3.440248 5.717159 5.413435 10.251446 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008930 9.046834 9.004994 7.912172 6.708801 27 C 8.684987 9.588923 9.348329 8.143247 7.066455 28 C 10.068210 10.972500 10.709571 9.484590 8.431896 29 C 10.821539 11.825494 11.689683 10.520367 9.386272 30 C 10.294519 11.398757 11.425341 10.350091 9.126752 31 C 8.937426 10.065862 10.152131 9.127176 7.871696 32 H 7.919829 8.351830 8.078699 7.333142 6.846619 33 H 9.042431 9.998588 10.057677 9.169794 8.123765 34 H 5.100131 5.985502 5.825315 4.715983 3.535712 35 H 6.793239 8.061647 8.386871 7.535408 6.162839 36 H 2.942331 4.261380 5.271728 5.279888 4.280019 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246932 9.035969 8.663386 7.405607 6.430584 42 H 11.899692 12.892585 12.728951 11.540096 10.427797 43 H 11.020169 12.176567 12.286720 11.258010 10.001994 44 H 6.998792 8.151594 8.473059 7.720518 6.495909 45 H 5.339574 6.428678 6.726394 6.025621 4.851422 46 H 6.463746 7.450408 7.320626 6.160167 4.928940 47 H 6.816361 7.972995 8.115196 7.141715 5.825891 48 H 7.845062 8.947112 8.939468 7.825707 6.543567 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574486 5.511315 6.296739 7.067122 7.117537 33 H 3.037151 3.513558 3.888574 3.882823 3.446261 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756841 4.038620 4.997268 5.053577 4.097527 36 H 7.296595 8.318246 9.606653 10.029995 9.206154 37 H 8.305444 9.122011 10.490546 11.129244 10.477950 38 H 10.017945 10.604733 11.989069 12.811813 12.339367 39 H 8.140777 8.187763 9.476521 10.605316 10.576458 40 H 5.904453 6.147497 7.491432 8.494945 8.326477 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986253 4.920864 4.979271 4.051857 45 H 3.461146 4.469737 5.690346 6.120154 5.428715 46 H 3.332319 3.678967 4.773050 5.479244 5.251494 47 H 4.011556 4.744168 5.669398 5.993668 5.430003 48 H 2.669586 3.206077 3.958820 4.274827 3.880798 31 32 33 34 35 31 C 0.000000 32 H 6.419460 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435702 4.992925 4.912377 0.000000 35 H 2.821876 7.126037 4.730017 3.499229 0.000000 36 H 7.842626 8.806720 8.543771 5.247745 5.211174 37 H 9.099061 8.376317 9.216711 5.630105 6.805299 38 H 10.992029 9.096523 10.831962 7.005975 8.928817 39 H 9.429571 7.383524 9.447010 5.001413 8.073498 40 H 7.129135 6.497514 7.548191 2.760977 5.623680 41 H 3.366816 5.165712 4.088594 3.167176 4.521377 42 H 3.386801 7.828416 4.644972 6.929807 6.061191 43 H 2.135332 7.911390 3.972715 6.557250 4.570009 44 H 2.816147 5.159378 2.707787 3.629711 2.568560 45 H 4.111731 4.597305 3.801686 2.534804 3.068138 46 H 4.260619 7.379382 6.166116 2.657950 3.061181 47 H 4.436043 8.580400 6.760004 3.902096 2.514661 48 H 3.080702 7.836364 5.637044 3.751648 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336836 0.000000 38 H 4.727221 2.458532 0.000000 39 H 6.290391 4.956415 4.301633 0.000000 40 H 4.745889 4.297045 4.956070 2.473173 0.000000 41 H 8.223261 8.795566 10.074071 7.347580 5.466945 42 H 11.094003 12.212345 13.883342 11.584463 9.516846 43 H 9.714091 11.119690 13.085284 11.536953 9.243457 44 H 5.988557 7.000846 8.948013 8.245527 6.077309 45 H 4.831441 5.443074 7.240840 6.601204 4.560225 46 H 5.819979 6.901563 8.477874 6.381196 4.040679 47 H 5.394362 7.007795 8.907648 7.552431 5.154219 48 H 6.715040 8.126554 9.938017 8.087121 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976009 4.531986 0.000000 45 H 4.538889 7.175207 6.084289 1.772636 0.000000 46 H 3.518170 6.439734 6.086286 4.761945 4.406864 47 H 4.912600 6.913844 6.011022 4.912793 4.850451 48 H 3.563288 5.176645 4.579740 4.426500 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509638962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085106935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000023 0.000008 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000129 0.000001175 0.000000660 2 9 0.000000405 0.000001514 0.000001047 3 9 -0.000000992 0.000000232 -0.000000318 4 8 -0.000000419 -0.000000087 -0.000000184 5 7 0.000001254 -0.000000086 0.000000410 6 7 0.000001206 -0.000000935 -0.000000003 7 7 0.000001232 -0.000000829 0.000000074 8 7 -0.000000401 0.000000182 -0.000000169 9 7 -0.000000310 -0.000002625 -0.000001754 10 6 0.000001295 -0.000001328 0.000000129 11 6 0.000001249 -0.000000078 0.000000474 12 6 0.000000736 0.000000175 0.000000316 13 6 -0.000000117 0.000000410 0.000000087 14 6 -0.000000339 0.000000836 0.000000529 15 6 -0.000000938 0.000001131 0.000000192 16 6 -0.000000006 0.000000670 0.000000293 17 6 0.000000077 0.000000569 0.000000424 18 6 -0.000000039 0.000000015 -0.000000069 19 6 0.000000066 -0.000002518 -0.000001147 20 6 -0.000000108 -0.000000646 -0.000000248 21 6 0.000000285 -0.000000843 -0.000000422 22 6 0.000000020 -0.000001245 -0.000000712 23 6 -0.000000220 -0.000001616 -0.000001239 24 6 -0.000000450 -0.000001444 -0.000001170 25 6 -0.000000562 -0.000000905 -0.000000655 26 6 -0.000000237 0.000000602 0.000000269 27 6 -0.000000623 0.000000332 0.000000045 28 6 -0.000000461 0.000000466 0.000000032 29 6 -0.000000376 0.000001177 0.000000425 30 6 -0.000000114 0.000001457 0.000000750 31 6 0.000000024 0.000001070 0.000000886 32 1 0.000001600 -0.000001686 -0.000000229 33 1 0.000001209 0.000000180 0.000000730 34 1 -0.000000283 -0.000000243 -0.000000276 35 1 -0.000000119 0.000001357 0.000000674 36 1 0.000000183 0.000000652 0.000000477 37 1 0.000000457 -0.000000469 -0.000000003 38 1 0.000000440 -0.000001470 -0.000000597 39 1 -0.000000734 -0.000001793 -0.000001386 40 1 -0.000000687 -0.000000787 -0.000000839 41 1 -0.000000676 -0.000000102 -0.000000414 42 1 -0.000000482 0.000001267 0.000000431 43 1 0.000000085 0.000001853 0.000001051 44 1 0.000000859 0.000000747 0.000000789 45 1 0.000000903 0.000000069 0.000000468 46 1 -0.000001443 0.000000773 -0.000000222 47 1 -0.000001363 0.000001453 0.000000230 48 1 -0.000001212 0.000001370 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002625 RMS 0.000000849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000107 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -4.41D-11 DEPred=-4.14D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 0 Eigenvalues --- 0.00000 0.00000 0.00065 0.00220 0.00308 Eigenvalues --- 0.00596 0.00643 0.00951 0.01237 0.01356 Eigenvalues --- 0.01509 0.01608 0.01790 0.01879 0.01929 Eigenvalues --- 0.02018 0.02090 0.02123 0.02148 0.02159 Eigenvalues --- 0.02177 0.02206 0.02213 0.02238 0.02261 Eigenvalues --- 0.02273 0.02309 0.02339 0.02492 0.02555 Eigenvalues --- 0.02802 0.02937 0.03455 0.03766 0.04018 Eigenvalues --- 0.04237 0.04577 0.04979 0.05159 0.05270 Eigenvalues --- 0.05578 0.05644 0.05706 0.06362 0.06557 Eigenvalues --- 0.07738 0.08123 0.08374 0.09426 0.10741 Eigenvalues --- 0.11489 0.12634 0.13780 0.14124 0.14579 Eigenvalues --- 0.15255 0.15530 0.15583 0.15853 0.15904 Eigenvalues --- 0.15942 0.16036 0.16094 0.16123 0.16775 Eigenvalues --- 0.17329 0.17662 0.18449 0.18817 0.19814 Eigenvalues --- 0.20666 0.21311 0.21998 0.22138 0.22386 Eigenvalues --- 0.22680 0.23013 0.23806 0.24391 0.24447 Eigenvalues --- 0.24964 0.25304 0.25530 0.26494 0.26883 Eigenvalues --- 0.28210 0.28834 0.29477 0.29519 0.30296 Eigenvalues --- 0.31318 0.31798 0.33004 0.33361 0.33975 Eigenvalues --- 0.34381 0.34550 0.34661 0.34717 0.34978 Eigenvalues --- 0.35313 0.35475 0.35492 0.35578 0.35586 Eigenvalues --- 0.35642 0.35697 0.35936 0.36099 0.36549 Eigenvalues --- 0.37402 0.37911 0.39086 0.40394 0.40817 Eigenvalues --- 0.41774 0.43094 0.43480 0.43793 0.44734 Eigenvalues --- 0.45724 0.45998 0.46604 0.47316 0.47594 Eigenvalues --- 0.47732 0.48388 0.49159 0.49450 0.49899 Eigenvalues --- 0.51922 0.53381 0.55193 0.55846 0.59397 Eigenvalues --- 0.61737 0.62397 1.27134 Eigenvalue 1 is 1.07D-13 Eigenvector: D63 D67 D65 D64 D68 1 -0.36036 -0.34978 -0.34729 -0.27443 -0.26385 D66 D16 D15 D76 D74 1 -0.26136 -0.18625 -0.18245 0.16072 0.15036 Eigenvalue 2 is 2.50D-06 Eigenvector: D61 D60 D58 D57 D106 1 0.22091 0.21549 0.20387 0.19845 0.19601 D108 D62 D44 D55 D54 1 0.17804 0.17172 -0.16775 0.16498 0.15956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-9.38933108D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.75859 0.51528 -0.42934 0.09674 0.05873 Iteration 1 RMS(Cart)= 0.00042646 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00003 0.00003 3.27711 R2 3.24743 0.00000 0.00000 0.00004 0.00004 3.24747 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56124 R4 2.53911 0.00000 0.00000 0.00002 0.00002 2.53913 R5 2.65188 0.00000 0.00000 0.00003 0.00003 2.65191 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55518 R8 2.54158 0.00000 0.00000 0.00002 0.00002 2.54160 R9 2.73368 0.00000 0.00000 -0.00005 -0.00005 2.73363 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56900 0.00000 0.00000 -0.00004 -0.00004 2.56897 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 -0.00004 -0.00004 2.46129 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60699 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 R17 2.04190 0.00000 0.00000 0.00002 0.00002 2.04191 R18 2.93589 0.00000 0.00000 -0.00006 -0.00006 2.93583 R19 2.06087 0.00000 0.00000 -0.00002 -0.00002 2.06085 R20 2.06059 0.00000 0.00000 -0.00002 -0.00002 2.06057 R21 2.95560 0.00000 0.00000 -0.00006 -0.00006 2.95554 R22 2.88414 0.00000 0.00000 0.00004 0.00004 2.88418 R23 2.90163 0.00000 0.00000 0.00002 0.00002 2.90165 R24 2.84661 0.00000 0.00000 0.00009 0.00009 2.84670 R25 2.06416 0.00000 0.00000 0.00002 0.00002 2.06418 R26 2.06344 0.00000 0.00000 0.00005 0.00005 2.06349 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00001 0.00001 2.04040 R31 2.78690 0.00000 0.00000 -0.00005 -0.00005 2.78685 R32 2.71319 0.00000 0.00000 0.00008 0.00008 2.71327 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 -0.00003 -0.00003 2.64476 R35 2.61839 0.00000 0.00000 0.00003 0.00003 2.61842 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00003 0.00003 2.64463 R38 2.04828 0.00000 0.00000 0.00001 0.00001 2.04830 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64354 R40 2.61949 0.00000 0.00000 0.00002 0.00002 2.61951 R41 2.04844 0.00000 0.00000 0.00001 0.00001 2.04845 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00003 0.00003 2.63582 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61808 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61742 0.00000 0.00000 -0.00001 -0.00001 2.61741 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61577 0.00000 0.00000 -0.00002 -0.00002 2.61575 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00003 0.00003 1.56293 A2 1.86317 0.00000 0.00000 -0.00010 -0.00010 1.86307 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00001 -0.00002 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 -0.00005 -0.00005 1.78756 A7 1.78547 0.00000 0.00000 -0.00004 -0.00004 1.78543 A8 1.95826 0.00000 0.00000 0.00004 0.00004 1.95830 A9 2.00981 0.00000 0.00000 0.00007 0.00007 2.00988 A10 2.12247 0.00000 0.00000 -0.00003 -0.00003 2.12244 A11 2.15088 0.00000 0.00000 -0.00004 -0.00004 2.15084 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00000 0.00008 0.00008 2.14433 A14 2.20986 0.00000 0.00000 -0.00009 -0.00009 2.20977 A15 1.95466 0.00000 0.00000 -0.00010 -0.00010 1.95456 A16 1.90276 0.00000 0.00000 0.00002 0.00002 1.90278 A17 1.85839 0.00000 0.00000 0.00002 0.00001 1.85841 A18 1.93029 0.00000 0.00000 -0.00001 -0.00001 1.93028 A19 1.91786 0.00000 0.00000 0.00004 0.00004 1.91789 A20 1.89778 0.00000 0.00000 0.00003 0.00003 1.89781 A21 1.91468 0.00000 0.00000 -0.00006 -0.00006 1.91463 A22 1.92935 0.00000 0.00000 -0.00002 -0.00002 1.92933 A23 1.86861 0.00000 0.00000 -0.00008 -0.00008 1.86853 A24 1.91565 0.00000 0.00000 0.00003 0.00003 1.91568 A25 1.90767 0.00000 0.00000 0.00008 0.00008 1.90774 A26 1.92727 0.00000 0.00000 0.00004 0.00004 1.92732 A27 1.94335 0.00000 0.00000 -0.00002 -0.00002 1.94333 A28 1.92683 0.00000 0.00000 0.00008 0.00008 1.92691 A29 1.88490 0.00000 0.00000 -0.00007 -0.00007 1.88483 A30 1.91509 0.00000 0.00000 -0.00005 -0.00005 1.91505 A31 1.90283 0.00000 0.00000 0.00002 0.00001 1.90284 A32 1.88968 0.00000 0.00000 0.00004 0.00004 1.88972 A33 1.92179 0.00000 0.00000 -0.00006 -0.00006 1.92173 A34 1.92641 0.00000 0.00000 0.00005 0.00005 1.92646 A35 1.92847 0.00000 0.00000 0.00006 0.00006 1.92853 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 -0.00006 -0.00006 1.89591 A38 1.89130 0.00000 0.00000 0.00001 0.00001 1.89131 A39 1.98456 0.00000 0.00000 -0.00004 -0.00004 1.98451 A40 2.14462 0.00000 0.00000 0.00005 0.00005 2.14467 A41 2.15393 0.00000 0.00000 -0.00001 -0.00001 2.15392 A42 1.92602 0.00000 0.00000 -0.00005 -0.00005 1.92597 A43 2.11059 0.00000 0.00000 0.00006 0.00006 2.11065 A44 2.24634 0.00000 0.00000 -0.00002 -0.00002 2.24633 A45 1.99294 0.00000 0.00000 0.00002 0.00002 1.99296 A46 2.08169 0.00000 0.00000 -0.00003 -0.00003 2.08166 A47 2.20851 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00001 0.00001 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00001 2.10651 A52 2.09973 0.00000 0.00000 -0.00001 -0.00001 2.09972 A53 2.07680 0.00000 0.00000 0.00001 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08842 A55 2.10001 0.00000 0.00000 0.00004 0.00004 2.10004 A56 2.09473 0.00000 0.00000 -0.00004 -0.00004 2.09468 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00004 0.00004 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0.00004 0.00731 D86 3.13901 0.00000 0.00000 0.00000 -0.00001 3.13901 D87 -3.11526 0.00000 0.00000 0.00006 0.00006 -3.11520 D88 0.01648 0.00000 0.00000 0.00002 0.00002 0.01649 D89 3.13890 0.00000 0.00000 -0.00005 -0.00005 3.13886 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00004 0.00004 -3.13064 D93 3.14069 0.00000 0.00000 0.00003 0.00003 3.14072 D94 0.00184 0.00000 0.00000 -0.00002 -0.00002 0.00183 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13965 0.00000 0.00000 -0.00006 -0.00006 3.13960 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 -0.00007 -0.00007 -3.13583 D99 3.13879 0.00000 0.00000 0.00005 0.00005 3.13883 D100 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D101 -3.10865 0.00000 0.00000 0.00020 0.00020 -3.10845 D102 0.02607 0.00000 0.00000 0.00007 0.00007 0.02614 D103 0.00134 0.00000 0.00000 0.00017 0.00017 0.00151 D104 3.13606 0.00000 0.00000 0.00004 0.00004 3.13611 D105 -0.02359 0.00000 0.00000 -0.00017 -0.00017 -0.02376 D106 3.10729 0.00000 0.00000 -0.00033 -0.00033 3.10696 D107 -3.13278 0.00000 0.00000 -0.00014 -0.00014 -3.13291 D108 -0.00189 0.00000 0.00000 -0.00030 -0.00030 -0.00219 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00007 0.00007 0.00016 D111 0.00514 0.00000 0.00000 0.00014 0.00014 0.00528 D112 -3.13458 0.00000 0.00000 0.00020 0.00020 -3.13438 D113 -3.14077 0.00000 0.00000 -0.00013 -0.00013 -3.14090 D114 -0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00026 D115 -0.00106 0.00000 0.00000 -0.00019 -0.00019 -0.00125 D116 3.13958 0.00000 0.00000 -0.00019 -0.00019 3.13939 D117 0.00054 0.00000 0.00000 0.00006 0.00006 0.00060 D118 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D119 -3.14010 0.00000 0.00000 0.00007 0.00007 -3.14003 D120 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D121 3.13203 0.00000 0.00000 0.00002 0.00002 3.13205 D122 0.00096 0.00000 0.00000 0.00019 0.00018 0.00114 D123 -0.00867 0.00000 0.00000 0.00007 0.00007 -0.00860 D124 -3.13974 0.00000 0.00000 0.00023 0.00023 -3.13951 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002191 0.000006 NO RMS Displacement 0.000426 0.000004 NO Predicted change in Energy=-3.103691D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992020 7.925385 6.672717 2 9 0 -2.017032 10.808131 2.836380 3 9 0 2.401924 9.484947 -0.008715 4 8 0 1.073457 8.394989 4.459715 5 7 0 1.118897 11.162281 5.088477 6 7 0 2.141400 10.898959 5.933135 7 7 0 2.716790 12.529023 4.474494 8 7 0 -0.509557 7.358045 6.484839 9 7 0 3.786753 4.285734 11.985003 10 6 0 3.070726 11.743072 5.525724 11 6 0 1.482768 12.129184 4.227313 12 6 0 -0.105814 10.394269 5.141614 13 6 0 -0.065534 9.168441 4.188032 14 6 0 -1.363978 8.315408 4.368280 15 6 0 -1.368334 7.099274 3.430877 16 6 0 -1.496813 7.856566 5.796946 17 6 0 -2.208281 7.236544 8.038163 18 6 0 -0.889584 7.008871 7.764231 19 6 0 2.997123 4.748722 11.273054 20 6 0 0.111014 6.432795 8.681723 21 6 0 -0.107167 6.404352 10.064323 22 6 0 0.833448 5.850120 10.917542 23 6 0 2.017951 5.321039 10.392601 24 6 0 2.251733 5.352715 9.013738 25 6 0 1.301869 5.905731 8.169084 26 6 0 0.056699 9.654415 2.746400 27 6 0 1.182249 9.332642 1.990206 28 6 0 1.304683 9.810028 0.695398 29 6 0 0.340976 10.609531 0.103372 30 6 0 -0.787630 10.936916 0.846535 31 6 0 -0.908301 10.458310 2.139739 32 1 0 4.036363 11.798246 6.007786 33 1 0 0.825735 12.505351 3.456367 34 1 0 0.919292 7.960157 5.316901 35 1 0 -2.220530 8.950552 4.131506 36 1 0 -2.756450 7.022946 8.943539 37 1 0 -1.010029 6.833522 10.484806 38 1 0 0.659432 5.833429 11.987263 39 1 0 3.170966 4.943812 8.610188 40 1 0 1.477132 5.927168 7.100003 41 1 0 1.958636 8.715784 2.422212 42 1 0 0.472168 10.965942 -0.911021 43 1 0 -1.573523 11.559014 0.435207 44 1 0 -0.944783 11.045529 4.894022 45 1 0 -0.215725 10.058321 6.173139 46 1 0 -0.485546 6.482613 3.611909 47 1 0 -2.261770 6.493250 3.598139 48 1 0 -1.361141 7.420931 2.387051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896765 0.000000 3 F 8.727452 5.419646 0.000000 4 O 4.652528 4.243772 4.787452 0.000000 5 N 5.466897 3.877037 5.517334 2.838189 0.000000 6 N 5.978388 5.185624 6.113336 3.095373 1.352145 7 N 7.656121 5.296599 5.428140 4.448708 2.190484 8 N 2.553389 5.242788 7.427428 2.771699 4.367368 9 N 9.349824 12.646062 13.145297 8.993215 10.097843 10 C 7.255840 5.830263 6.014685 4.041673 2.082819 11 C 6.608756 3.991050 5.077477 3.763743 1.344956 12 C 4.095101 3.022936 5.800130 2.419254 1.446577 13 C 4.035241 2.885116 4.878648 1.403332 2.487786 14 C 2.848346 2.997810 5.891343 2.440448 3.845522 15 C 3.718649 3.811805 5.633566 2.949530 5.044005 16 C 1.734173 4.212757 7.180354 2.946927 4.274532 17 C 1.718485 6.312792 9.542617 4.991702 5.931456 18 C 2.540007 6.323704 8.796799 4.085913 5.333336 19 C 8.192931 11.534108 12.250078 7.963501 9.105518 20 C 3.986571 7.605273 9.491449 4.754141 6.024557 21 C 4.705200 8.676637 10.828283 6.063674 6.992866 22 C 6.079430 9.900115 11.621324 6.945321 7.891675 23 C 6.761654 10.172794 11.210394 6.748360 7.941167 24 C 6.292532 9.281362 9.924845 5.602043 7.102257 25 C 4.975500 7.967833 8.994293 4.473030 6.095485 26 C 5.263098 2.374767 3.622080 2.356990 2.981149 27 C 6.428904 3.623324 2.346591 2.643767 3.598733 28 C 7.598808 4.076004 1.343648 4.028137 4.600245 29 C 7.840268 3.615104 2.350481 4.941502 5.075625 30 C 6.919036 2.342542 3.607343 4.793757 4.656147 31 C 5.595131 1.355348 4.064589 3.683334 3.646939 32 H 8.052289 6.905196 6.649889 4.770482 3.124289 33 H 6.774678 3.368421 4.859425 4.238296 2.133908 34 H 4.139784 4.783925 5.734576 0.973454 3.216461 35 H 2.846739 2.273623 6.228490 3.356594 4.118169 36 H 2.454897 7.223002 10.621353 6.054368 6.856670 37 H 4.433111 8.678133 11.348369 6.563598 7.238153 38 H 6.778922 10.754059 12.659911 7.962223 8.729320 39 H 7.115193 9.728434 9.772350 5.791078 7.435240 40 H 4.914139 7.362843 8.002931 3.636511 5.619695 41 H 6.572710 4.511695 2.587957 2.244520 3.714765 42 H 8.874608 4.501559 2.594506 5.984659 6.037448 43 H 7.356761 2.554635 4.505885 5.763179 5.390682 44 H 4.134034 2.332374 6.137809 3.359655 2.076106 45 H 3.536497 3.865344 6.737667 2.713758 2.043633 46 H 4.211004 4.653709 5.519095 2.608917 5.162731 47 H 3.469483 4.388437 6.611330 3.934802 5.953980 48 H 4.613153 3.479255 4.915334 3.342453 5.238893 6 7 8 9 10 6 N 0.000000 7 N 2.261817 0.000000 8 N 4.457580 6.417929 0.000000 9 N 9.114112 11.202874 7.625561 0.000000 10 C 1.319908 1.359439 5.741671 9.891758 0.000000 11 C 2.203878 1.320522 5.641768 11.269863 2.087238 12 C 2.435403 3.601294 3.344535 9.964851 3.472350 13 C 3.303125 4.372288 2.958042 9.973650 4.272501 14 C 4.627222 5.866728 2.475157 10.039063 5.723212 15 C 5.746053 6.874558 3.182946 10.376127 6.757107 16 C 4.744607 6.429245 1.302457 8.885886 6.003408 17 C 6.063344 8.060173 2.305046 7.760494 7.381669 18 C 5.260471 7.368879 1.379561 6.862836 6.565640 19 C 8.189775 10.335961 6.483238 1.159632 9.053074 20 C 5.623506 7.852060 2.463228 5.388190 6.849764 21 C 6.505710 8.759710 3.726145 4.831166 7.694142 22 C 7.214279 9.469297 4.870970 3.508388 8.294817 23 C 7.142497 9.352400 5.080186 2.595431 8.126335 24 C 6.345321 8.504141 4.247517 3.510435 7.326230 25 C 5.535034 7.714920 2.868303 4.833247 6.647613 26 C 4.006263 4.280860 4.423787 11.317589 4.601248 27 C 4.349714 4.329360 5.192588 11.495681 4.677222 28 C 5.414772 4.865034 6.543800 12.811467 5.494326 29 C 6.108308 5.332509 7.212398 13.893773 6.175625 30 C 5.869766 5.289409 6.684020 13.756041 6.118137 31 C 4.887197 4.783327 5.352620 12.532895 5.380349 32 H 2.098851 2.150882 6.372468 9.603503 1.080686 33 H 3.232004 2.147844 6.119592 12.209315 3.146950 34 H 3.241889 4.981484 1.941193 8.135559 4.356916 35 H 5.105741 6.107391 3.316879 10.932767 6.143240 36 H 6.933610 8.957991 3.347540 7.717276 8.241179 37 H 6.868551 9.080296 4.065136 5.634797 8.083857 38 H 8.031705 10.271582 5.828178 3.489342 9.082384 39 H 6.609870 8.651339 4.887931 3.493084 7.466853 40 H 5.149906 7.212110 2.524434 5.647290 6.232385 41 H 4.138385 4.396300 4.943720 10.696464 4.475824 42 H 7.045090 6.040308 8.287306 14.896949 6.984849 43 H 6.668099 5.971896 7.441654 14.663934 6.893206 44 H 3.259718 3.972892 4.039512 10.879534 4.124308 45 H 2.514023 4.193972 2.734042 9.117037 3.749438 46 H 5.638532 6.896237 3.003445 9.653368 6.631906 47 H 6.652096 7.873031 3.485852 10.573422 7.727336 48 H 6.077761 6.861454 4.185812 11.333621 6.940721 11 12 13 14 15 11 C 0.000000 12 C 2.523781 0.000000 13 C 3.341374 1.553575 0.000000 14 C 4.761168 2.550036 1.564005 0.000000 15 C 5.836359 3.921424 2.559692 1.535489 0.000000 16 C 5.440305 2.967200 2.521544 1.506409 2.487626 17 C 7.216948 4.773005 4.811143 3.917248 4.685236 18 C 6.659989 4.353542 4.258169 3.669411 4.360658 19 C 10.315374 8.893535 8.894454 8.911586 9.278042 20 C 7.360185 5.317204 5.263856 4.932102 5.495821 21 C 8.329003 6.336600 6.494053 6.138129 6.787936 22 C 9.198229 7.408970 7.556832 7.334791 7.903062 23 C 9.200436 7.604005 7.592106 7.529684 7.943214 24 C 8.331968 6.780017 6.573958 6.590235 6.879222 25 C 7.368965 5.594114 5.325771 5.230621 5.568226 26 C 3.217337 2.512139 1.526242 2.538061 3.004658 27 C 3.593829 3.566165 2.532659 3.629500 3.683604 28 C 4.229022 4.701030 3.806261 4.779718 4.687862 29 C 4.540916 5.062593 4.350453 5.134131 5.129905 30 C 4.243332 4.382584 3.848965 4.427998 4.662996 31 C 3.587059 3.107948 2.563109 3.125070 3.627918 32 H 3.130567 4.458591 5.201244 6.631879 7.611278 33 H 1.080534 2.857361 3.530533 4.814774 5.834403 34 H 4.345744 2.646973 1.924623 2.497881 3.087303 35 H 4.881321 2.752573 2.166721 1.092314 2.155075 36 H 8.141709 5.731171 5.870181 4.954032 5.685256 37 H 8.568214 6.484306 6.781835 6.303425 7.068022 38 H 10.026527 8.261342 8.513277 8.264582 8.884028 39 H 8.584239 7.244016 6.919384 7.065916 7.216407 40 H 6.835011 5.127962 4.622255 4.608461 4.788841 41 H 3.890518 3.804525 2.724019 3.871336 3.833958 42 H 5.364412 6.106985 5.433274 6.186095 6.098413 43 H 4.903680 5.065676 4.698146 5.102348 5.376376 44 H 2.740768 1.090555 2.189740 2.811706 4.230026 45 H 3.310527 1.090405 2.180617 2.759302 4.195768 46 H 6.011384 4.217255 2.778848 2.168612 1.091952 47 H 6.795673 4.716822 3.511136 2.172420 1.092460 48 H 5.800175 4.243136 2.824168 2.173791 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431802 0.000000 18 C 2.226550 1.365955 0.000000 19 C 7.735755 6.614379 5.703210 0.000000 20 C 3.596411 2.537580 1.474738 4.228560 0.000000 21 C 4.717049 3.035218 2.503606 3.720048 1.399999 22 C 5.972976 4.411928 3.775568 2.453763 2.420807 23 C 6.316843 5.203227 4.267419 1.435800 2.792761 24 C 5.537926 4.938854 3.764571 2.454572 2.420637 25 C 4.155167 3.756242 2.486622 3.721181 1.399546 26 C 3.866716 6.243315 5.750912 10.267217 6.753506 27 C 4.883384 7.243417 6.559861 10.510821 7.371096 28 C 6.139234 8.536974 7.913893 11.847700 8.752825 29 C 6.585823 8.990920 8.553817 12.890539 9.543904 30 C 5.873506 8.211608 7.955781 12.701590 9.082116 31 C 4.526653 6.845518 6.598022 11.457276 7.748634 32 H 6.796862 7.995444 7.091415 8.859958 7.165638 33 H 5.699451 7.613043 7.191057 11.224118 8.043079 34 H 2.465510 4.208396 3.188480 7.078592 3.782615 35 H 2.119968 4.266139 4.328769 9.791884 5.699094 36 H 3.490366 1.079732 2.208201 6.610774 2.939247 37 H 4.822822 2.753961 2.728879 4.585302 2.160655 38 H 6.860211 5.078179 4.649206 2.674225 3.403909 39 H 6.179533 5.875383 4.633376 2.675657 3.403747 40 H 3.776888 4.022049 2.685633 4.594939 2.150297 41 H 4.905835 7.147744 6.289919 9.754663 6.914277 42 H 7.651269 10.058881 9.631862 13.909741 10.616053 43 H 6.516307 8.768786 8.653680 13.591535 9.854990 44 H 3.359985 5.098079 4.953358 9.791856 6.061246 45 H 2.574963 3.925687 3.504969 8.032644 4.420882 46 H 2.772146 4.809152 4.204994 8.592351 5.105034 47 H 2.697878 4.502129 4.416457 9.465921 5.610400 48 H 3.440287 5.717229 5.413523 10.251645 6.539614 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407792 1.399477 0.000000 24 C 2.788204 2.425575 1.398899 0.000000 25 C 2.413698 2.788643 2.408042 1.386185 0.000000 26 C 8.008855 9.046743 9.004945 7.912163 6.708844 27 C 8.684978 9.588897 9.348347 8.143317 7.066581 28 C 10.068204 10.972473 10.709600 9.484689 8.432054 29 C 10.821502 11.825429 11.689680 10.520443 9.386413 30 C 10.294406 11.398621 11.425267 10.350084 9.126804 31 C 8.937306 10.065730 10.152056 9.127145 7.871711 32 H 7.919497 8.351321 8.078044 7.332497 6.846196 33 H 9.041990 9.998064 10.057189 9.169408 8.123509 34 H 5.100213 5.985550 5.825352 4.716011 3.535814 35 H 6.793215 8.061622 8.386859 7.535367 6.162813 36 H 2.942366 4.261406 5.271734 5.279820 4.279942 37 H 1.084506 2.133717 3.385967 3.872457 3.401211 38 H 2.147399 1.083912 2.156633 3.407105 3.872524 39 H 3.872188 3.407237 2.156093 1.083994 2.147879 40 H 3.394835 3.872192 3.391324 2.142985 1.083564 41 H 8.246947 9.035967 8.663424 7.405697 6.430729 42 H 11.899660 12.892519 12.728952 11.540191 10.427964 43 H 11.020011 12.176384 12.286607 11.257972 10.002017 44 H 6.998153 8.150899 8.472422 7.719968 6.495460 45 H 5.338969 6.427992 6.725697 6.024955 4.850865 46 H 6.463973 7.450642 7.320828 6.160286 4.929045 47 H 6.816287 7.972933 8.115097 7.141516 5.825654 48 H 7.845151 8.947231 8.939611 7.825814 6.543651 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405887 1.385430 0.000000 29 C 2.824652 2.428647 1.385074 0.000000 30 C 2.442783 2.786055 2.381279 1.390404 0.000000 31 C 1.394815 2.379052 2.720972 2.393815 1.384197 32 H 5.574080 5.510546 6.295757 7.066189 7.116973 33 H 3.036989 3.513234 3.888073 3.882229 3.445890 34 H 3.197194 3.608290 4.992879 5.876607 5.635499 35 H 2.756757 4.038571 4.997266 5.053650 4.097545 36 H 7.296778 8.318467 9.606897 10.030264 9.206351 37 H 8.305316 9.121947 10.490472 11.129134 10.477766 38 H 10.017823 10.604668 11.988992 12.811691 12.339181 39 H 8.140789 8.187856 9.476654 10.605429 10.576487 40 H 5.904562 6.147701 7.491683 8.495187 8.326619 41 H 2.145574 1.081628 2.146372 3.402957 3.867578 42 H 3.907614 3.404262 2.147044 1.083159 2.162622 43 H 3.409800 3.868984 3.377975 2.162623 1.083432 44 H 2.747807 3.986276 4.920875 4.979317 4.051993 45 H 3.461198 4.469660 5.690249 6.120115 5.428785 46 H 3.332186 3.678875 4.773117 5.479454 5.251606 47 H 4.011698 4.744350 5.669789 5.994284 5.430523 48 H 2.669804 3.206393 3.959304 4.275460 3.881269 31 32 33 34 35 31 C 0.000000 32 H 6.419261 0.000000 33 H 2.988439 4.161474 0.000000 34 H 4.435676 4.992432 4.912141 0.000000 35 H 2.821775 7.125903 4.729919 3.499218 0.000000 36 H 7.842773 8.807068 8.543879 5.248043 5.211386 37 H 9.098878 8.376053 9.216216 5.630172 6.805260 38 H 10.991863 9.095980 10.831362 7.006014 8.928805 39 H 9.429571 7.382728 9.446632 5.001411 8.073462 40 H 7.129218 6.497088 7.548039 2.761102 5.623658 41 H 3.366825 5.164771 4.088246 3.167085 4.521308 42 H 3.386815 7.827267 4.644229 6.929766 6.061311 43 H 2.135299 7.910859 3.972330 6.557197 4.570046 44 H 2.816422 5.159347 2.707889 3.629479 2.568636 45 H 4.111930 4.597274 3.801768 2.534501 3.068332 46 H 4.260537 7.378607 6.165795 2.657763 3.061189 47 H 4.436272 8.579969 6.760040 3.901937 2.514859 48 H 3.080892 7.836049 5.637126 3.751688 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336958 0.000000 38 H 4.727309 2.458590 0.000000 39 H 6.290324 4.956401 4.301611 0.000000 40 H 4.745795 4.297016 4.956081 2.473201 0.000000 41 H 8.223469 8.795528 10.074031 7.347691 5.467170 42 H 11.094302 12.212235 13.883209 11.584600 9.517126 43 H 9.714266 11.119454 13.085046 11.536958 9.243576 44 H 5.988481 7.000152 8.947265 8.245012 6.076976 45 H 4.831553 5.442493 7.240142 6.600536 4.559744 46 H 5.820244 6.901807 8.478146 6.381283 4.040720 47 H 5.394311 7.007769 8.907648 7.552219 5.153920 48 H 6.715119 8.126621 9.938157 8.087246 5.700793 41 42 43 44 45 41 H 0.000000 42 H 4.287567 0.000000 43 H 4.950585 2.519705 0.000000 44 H 4.468489 5.976003 4.532110 0.000000 45 H 4.538689 7.175115 6.084370 1.772638 0.000000 46 H 3.518019 6.440058 6.086459 4.761818 4.406630 47 H 4.912666 6.914615 6.011638 4.912944 4.850429 48 H 3.563537 5.177393 4.580232 4.426734 4.754184 46 47 48 46 H 0.000000 47 H 1.776309 0.000000 48 H 1.774087 1.771570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322760 0.0729817 0.0655141 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5682075425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5257531821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000634 -0.000125 0.000054 Rot= 1.000000 0.000003 0.000008 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.28D-15 for 3053 2950. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3417 3286. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265744 A.U. after 6 cycles NFock= 6 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 -0.000004820 0.000013119 0.000004238 2 9 0.000003270 0.000004762 0.000006643 3 9 -0.000004871 0.000003505 0.000004876 4 8 -0.000009869 -0.000008996 0.000019505 5 7 0.000003143 0.000015692 -0.000014442 6 7 -0.000001496 0.000017267 -0.000009362 7 7 -0.000011176 -0.000015053 -0.000004183 8 7 0.000029626 0.000006945 -0.000000225 9 7 0.000009530 -0.000004149 -0.000006742 10 6 0.000037705 -0.000001901 0.000027849 11 6 -0.000007048 0.000009939 -0.000002332 12 6 -0.000001510 0.000005923 -0.000021666 13 6 0.000014452 -0.000026918 -0.000008216 14 6 -0.000027976 -0.000011252 0.000003133 15 6 0.000019650 -0.000008919 0.000003828 16 6 -0.000012280 0.000006072 -0.000018161 17 6 0.000001904 0.000000334 -0.000018058 18 6 -0.000006486 0.000002372 -0.000005117 19 6 -0.000039914 0.000011674 -0.000010886 20 6 0.000000986 0.000000273 0.000013599 21 6 0.000009830 -0.000010441 0.000012367 22 6 0.000008307 -0.000002237 -0.000002067 23 6 0.000005242 -0.000001943 -0.000002904 24 6 0.000009235 -0.000004197 0.000002363 25 6 0.000017309 -0.000008111 0.000010650 26 6 -0.000024354 0.000002881 0.000003091 27 6 -0.000005507 0.000008335 0.000009359 28 6 0.000013703 -0.000002235 -0.000008527 29 6 -0.000013782 -0.000000740 0.000012083 30 6 -0.000000735 0.000006522 -0.000011554 31 6 0.000023152 -0.000001379 0.000013874 32 1 0.000006475 -0.000002920 0.000002836 33 1 -0.000003670 -0.000006616 0.000010039 34 1 0.000008614 -0.000004684 -0.000002576 35 1 -0.000001333 -0.000008434 0.000009075 36 1 -0.000001825 0.000001989 -0.000004746 37 1 -0.000001159 -0.000001645 0.000001553 38 1 -0.000003778 0.000000652 -0.000005519 39 1 -0.000005672 -0.000000712 -0.000003702 40 1 0.000000084 -0.000004028 -0.000005910 41 1 0.000001326 -0.000002059 -0.000003954 42 1 -0.000002225 -0.000000212 -0.000003462 43 1 0.000000358 -0.000000035 -0.000002917 44 1 -0.000007061 0.000007456 0.000000172 45 1 -0.000002632 -0.000003609 0.000006034 46 1 -0.000016035 0.000005936 -0.000000895 47 1 -0.000003025 0.000004159 0.000000713 48 1 -0.000003659 0.000007618 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039914 RMS 0.000010558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036647 RMS 0.000008202 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= 4.38D-08 DEPred=-3.10D-10 R=-1.41D+02 Trust test=-1.41D+02 RLast= 1.67D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 1 Eigenvalues --- 0.00000 0.00000 0.00078 0.00263 0.00362 Eigenvalues --- 0.00600 0.00775 0.00902 0.01081 0.01228 Eigenvalues --- 0.01416 0.01623 0.01735 0.01822 0.01927 Eigenvalues --- 0.01993 0.02047 0.02071 0.02096 0.02157 Eigenvalues --- 0.02160 0.02189 0.02205 0.02220 0.02232 Eigenvalues --- 0.02245 0.02306 0.02345 0.02356 0.02531 Eigenvalues --- 0.02626 0.02862 0.03269 0.03843 0.04078 Eigenvalues --- 0.04312 0.04497 0.04869 0.05162 0.05389 Eigenvalues --- 0.05510 0.05579 0.05768 0.06044 0.06523 Eigenvalues --- 0.07263 0.07870 0.08443 0.09514 0.11213 Eigenvalues --- 0.11727 0.12667 0.13609 0.14510 0.14744 Eigenvalues --- 0.15142 0.15469 0.15574 0.15823 0.15892 Eigenvalues --- 0.15930 0.16036 0.16122 0.16146 0.16680 Eigenvalues --- 0.16906 0.17551 0.18366 0.18690 0.20241 Eigenvalues --- 0.20378 0.20742 0.21859 0.22163 0.22617 Eigenvalues --- 0.22674 0.23253 0.23469 0.24318 0.24475 Eigenvalues --- 0.24886 0.25128 0.26011 0.26661 0.26977 Eigenvalues --- 0.27933 0.28704 0.29235 0.29834 0.31361 Eigenvalues --- 0.31433 0.31879 0.33254 0.34107 0.34432 Eigenvalues --- 0.34522 0.34612 0.34659 0.35058 0.35229 Eigenvalues --- 0.35427 0.35482 0.35514 0.35553 0.35610 Eigenvalues --- 0.35745 0.35770 0.35909 0.36343 0.36562 Eigenvalues --- 0.37338 0.38961 0.40198 0.40645 0.41399 Eigenvalues --- 0.41586 0.43030 0.43366 0.43894 0.44505 Eigenvalues --- 0.45356 0.45860 0.46675 0.47355 0.47485 Eigenvalues --- 0.47536 0.48110 0.49074 0.49257 0.50295 Eigenvalues --- 0.52474 0.53399 0.55191 0.55677 0.58866 Eigenvalues --- 0.61086 0.62503 1.26417 Eigenvalue 1 is 4.00D-10 Eigenvector: D15 D16 D63 D18 D19 1 0.33472 0.33448 0.26299 0.25635 0.25611 D67 D14 D65 D64 D68 1 0.24891 0.23135 0.22667 0.16862 0.15453 Eigenvalue 2 is 2.07D-06 Eigenvector: D65 D66 D75 D73 D76 1 0.25124 0.24936 -0.24068 -0.22327 -0.22099 D63 D67 D64 D68 D74 1 0.21305 0.21147 0.21117 0.20958 -0.20358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-3.10229097D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00360 0.97109 0.52345 -0.41152 -0.08661 Iteration 1 RMS(Cart)= 0.00040907 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 3.27711 -0.00001 -0.00003 0.00000 -0.00003 3.27708 R2 3.24747 -0.00001 -0.00004 0.00000 -0.00004 3.24743 R3 2.56124 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53913 -0.00001 -0.00002 0.00000 -0.00002 2.53911 R5 2.65191 0.00001 -0.00003 0.00000 -0.00003 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00001 0.00000 0.00000 0.00001 2.55519 R8 2.54160 -0.00001 -0.00002 0.00000 -0.00002 2.54158 R9 2.73363 0.00002 0.00005 0.00000 0.00005 2.73368 R10 2.49426 0.00000 0.00001 0.00000 0.00001 2.49427 R11 2.56897 0.00001 0.00004 0.00000 0.00004 2.56900 R12 2.49543 0.00001 0.00000 0.00000 0.00000 2.49543 R13 2.46129 0.00002 0.00004 0.00000 0.00004 2.46133 R14 2.60699 0.00000 0.00001 0.00000 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04220 0.00001 0.00001 0.00000 0.00001 2.04221 R17 2.04191 -0.00001 -0.00002 0.00000 -0.00002 2.04190 R18 2.93583 0.00002 0.00006 0.00000 0.00006 2.93589 R19 2.06085 0.00001 0.00002 0.00000 0.00002 2.06087 R20 2.06057 0.00001 0.00002 0.00000 0.00002 2.06059 R21 2.95554 0.00000 0.00006 0.00000 0.00006 2.95560 R22 2.88418 -0.00001 -0.00004 0.00000 -0.00004 2.88414 R23 2.90165 -0.00001 -0.00002 0.00000 -0.00002 2.90163 R24 2.84670 -0.00004 -0.00009 0.00000 -0.00009 2.84661 R25 2.06418 -0.00001 -0.00002 0.00000 -0.00002 2.06416 R26 2.06349 -0.00001 -0.00005 0.00000 -0.00005 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00001 0.00000 0.00000 0.00000 2.58129 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78685 0.00002 0.00005 0.00000 0.00005 2.78690 R32 2.71327 -0.00003 -0.00008 0.00000 -0.00008 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64476 0.00001 0.00003 0.00000 0.00003 2.64479 R35 2.61842 -0.00002 -0.00003 0.00000 -0.00003 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64463 -0.00001 -0.00003 0.00000 -0.00003 2.64460 R38 2.04830 0.00000 -0.00001 0.00000 -0.00001 2.04828 R39 2.64354 -0.00001 -0.00001 0.00000 -0.00001 2.64352 R40 2.61951 -0.00001 -0.00002 0.00000 -0.00002 2.61949 R41 2.04845 0.00000 -0.00001 0.00000 -0.00001 2.04844 R42 2.04764 0.00001 0.00001 0.00000 0.00001 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63582 -0.00002 -0.00003 0.00000 -0.00004 2.63578 R45 2.61808 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61741 0.00000 0.00001 0.00000 0.00001 2.61742 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00002 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61575 0.00001 0.00002 0.00000 0.00002 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56293 -0.00001 -0.00003 0.00000 -0.00003 1.56290 A2 1.86307 0.00002 0.00010 0.00000 0.00010 1.86317 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.11051 0.00000 0.00002 0.00000 0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00001 0.00001 2.25785 A6 1.78756 0.00002 0.00005 0.00001 0.00005 1.78762 A7 1.78543 0.00002 0.00004 0.00000 0.00005 1.78548 A8 1.95830 -0.00002 -0.00004 0.00000 -0.00004 1.95826 A9 2.00988 -0.00003 -0.00007 0.00000 -0.00008 2.00980 A10 2.12244 0.00001 0.00003 0.00000 0.00003 2.12248 A11 2.15084 0.00002 0.00004 0.00000 0.00005 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14433 -0.00001 -0.00008 0.00000 -0.00008 2.14425 A14 2.20977 0.00001 0.00009 0.00000 0.00009 2.20987 A15 1.95456 0.00003 0.00010 0.00000 0.00009 1.95465 A16 1.90278 -0.00001 -0.00003 0.00000 -0.00003 1.90275 A17 1.85841 -0.00001 -0.00001 0.00000 -0.00002 1.85839 A18 1.93028 -0.00001 0.00001 0.00000 0.00001 1.93029 A19 1.91789 -0.00001 -0.00004 0.00000 -0.00003 1.91786 A20 1.89781 0.00000 -0.00003 0.00000 -0.00003 1.89778 A21 1.91463 0.00001 0.00006 0.00000 0.00006 1.91468 A22 1.92933 -0.00001 0.00002 0.00000 0.00002 1.92935 A23 1.86853 0.00001 0.00008 0.00000 0.00008 1.86861 A24 1.91568 0.00000 -0.00003 0.00000 -0.00003 1.91565 A25 1.90774 -0.00002 -0.00008 0.00000 -0.00008 1.90767 A26 1.92732 0.00000 -0.00004 0.00001 -0.00004 1.92728 A27 1.94333 0.00001 0.00002 0.00000 0.00002 1.94335 A28 1.92691 -0.00002 -0.00008 -0.00001 -0.00009 1.92682 A29 1.88483 0.00001 0.00007 0.00000 0.00007 1.88489 A30 1.91505 0.00001 0.00004 0.00000 0.00005 1.91509 A31 1.90284 -0.00001 -0.00001 0.00000 -0.00001 1.90283 A32 1.88972 0.00000 -0.00004 0.00000 -0.00003 1.88968 A33 1.92173 0.00001 0.00006 0.00000 0.00006 1.92179 A34 1.92646 0.00000 -0.00005 0.00000 -0.00005 1.92641 A35 1.92853 -0.00001 -0.00006 0.00000 -0.00006 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89591 0.00000 0.00006 0.00000 0.00006 1.89597 A38 1.89131 0.00000 -0.00001 0.00000 -0.00001 1.89130 A39 1.98451 0.00002 0.00004 0.00000 0.00004 1.98456 A40 2.14467 -0.00001 -0.00005 0.00000 -0.00006 2.14461 A41 2.15392 -0.00001 0.00001 0.00000 0.00001 2.15394 A42 1.92597 0.00002 0.00005 0.00000 0.00005 1.92602 A43 2.11065 -0.00001 -0.00006 0.00000 -0.00006 2.11059 A44 2.24633 0.00000 0.00002 0.00000 0.00002 2.24634 A45 1.99296 -0.00001 -0.00002 0.00000 -0.00002 1.99294 A46 2.08166 0.00001 0.00003 0.00000 0.00003 2.08169 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00001 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 -0.00001 0.00000 -0.00001 2.07909 A51 2.10651 0.00000 0.00000 0.00000 -0.00001 2.10650 A52 2.09972 0.00000 0.00001 0.00000 0.00001 2.09973 A53 2.07680 0.00000 -0.00001 0.00000 0.00000 2.07680 A54 2.08842 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10004 0.00000 -0.00004 0.00000 -0.00004 2.10001 A56 2.09468 0.00001 0.00004 0.00000 0.00004 2.09473 A57 2.09196 -0.00001 0.00000 0.00000 0.00000 2.09196 A58 2.09380 -0.00001 -0.00004 0.00000 -0.00004 2.09376 A59 2.09741 0.00001 0.00004 0.00000 0.00004 2.09746 A60 2.08878 -0.00001 -0.00003 0.00000 -0.00003 2.08874 A61 2.09454 0.00001 0.00004 0.00000 0.00004 2.09458 A62 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09986 A63 2.10611 0.00000 0.00001 0.00000 0.00001 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09238 0.00000 -0.00001 0.00000 -0.00001 2.09237 A66 2.09866 0.00001 0.00001 0.00000 0.00001 2.09867 A67 2.13997 -0.00001 0.00000 0.00000 0.00000 2.13997 A68 2.04410 0.00000 -0.00001 0.00000 -0.00001 2.04409 A69 2.09316 0.00000 0.00001 0.00000 0.00001 2.09316 A70 2.08826 0.00000 0.00003 0.00000 0.00003 2.08828 A71 2.10175 0.00000 -0.00003 0.00000 -0.00003 2.10172 A72 2.06980 0.00000 0.00001 0.00000 0.00001 2.06981 A73 2.07584 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13754 0.00000 -0.00002 0.00000 -0.00002 2.13752 A75 2.06261 0.00000 0.00002 0.00000 0.00002 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08140 -0.00001 -0.00003 0.00000 -0.00003 2.08138 A79 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11889 A80 2.08288 0.00001 0.00004 0.00000 0.00004 2.08292 A81 2.08422 -0.00001 -0.00001 0.00000 -0.00001 2.08420 A82 2.05136 0.00000 -0.00001 0.00000 -0.00001 2.05135 A83 2.14756 0.00001 0.00002 0.00000 0.00002 2.14759 A84 3.14055 0.00002 0.00026 -0.00001 0.00025 3.14080 A85 3.14280 0.00000 -0.00007 0.00001 -0.00006 3.14274 D1 0.00006 -0.00001 -0.00014 0.00000 -0.00013 -0.00007 D2 3.12831 0.00000 -0.00008 0.00001 -0.00007 3.12824 D3 0.00812 0.00001 0.00009 0.00000 0.00009 0.00821 D4 -3.11216 0.00000 0.00005 0.00000 0.00005 -3.11211 D5 1.24416 0.00000 0.00023 -0.00002 0.00021 1.24437 D6 -0.87075 0.00000 0.00022 -0.00002 0.00021 -0.87055 D7 -2.97077 0.00000 0.00022 -0.00002 0.00020 -2.97057 D8 0.00572 0.00000 -0.00006 0.00000 -0.00006 0.00567 D9 3.08510 0.00000 0.00010 -0.00001 0.00009 3.08519 D10 -0.00709 0.00001 0.00009 0.00000 0.00008 -0.00701 D11 3.14055 0.00000 0.00009 0.00001 0.00010 3.14065 D12 -3.07964 0.00000 -0.00008 0.00001 -0.00007 -3.07972 D13 0.06800 0.00000 -0.00007 0.00002 -0.00006 0.06794 D14 -1.59312 0.00000 -0.00007 0.00000 -0.00007 -1.59318 D15 2.54824 -0.00001 -0.00012 0.00000 -0.00012 2.54812 D16 0.50360 0.00000 -0.00007 0.00000 -0.00007 0.50354 D17 1.47264 0.00000 0.00011 -0.00001 0.00011 1.47275 D18 -0.66919 0.00000 0.00006 -0.00001 0.00005 -0.66914 D19 -2.71382 0.00000 0.00011 -0.00001 0.00011 -2.71372 D20 -0.00272 0.00000 0.00001 0.00000 0.00001 -0.00271 D21 3.13197 0.00000 0.00004 0.00000 0.00004 3.13201 D22 -0.00133 0.00000 0.00004 0.00000 0.00004 -0.00129 D23 -3.13589 0.00000 0.00001 0.00000 0.00001 -3.13588 D24 0.00499 0.00000 -0.00007 0.00000 -0.00007 0.00492 D25 3.14024 0.00000 -0.00008 0.00000 -0.00009 3.14016 D26 -0.00824 0.00001 0.00014 0.00000 0.00014 -0.00810 D27 -3.13641 0.00000 0.00009 -0.00001 0.00008 -3.13633 D28 0.01491 0.00000 -0.00007 0.00000 -0.00007 0.01484 D29 -3.13705 0.00000 -0.00009 0.00000 -0.00009 -3.13714 D30 0.94176 0.00000 -0.00005 0.00001 -0.00004 0.94173 D31 3.06488 0.00000 -0.00001 0.00001 0.00000 3.06488 D32 -1.10207 0.00000 -0.00013 0.00001 -0.00012 -1.10219 D33 3.06790 0.00001 -0.00001 0.00001 0.00000 3.06791 D34 -1.09216 0.00000 0.00003 0.00001 0.00004 -1.09213 D35 1.02407 0.00000 -0.00009 0.00001 -0.00008 1.02399 D36 -1.11989 0.00000 -0.00007 0.00002 -0.00005 -1.11994 D37 1.00323 0.00000 -0.00003 0.00001 -0.00002 1.00322 D38 3.11947 -0.00001 -0.00015 0.00002 -0.00013 3.11933 D39 -1.03703 0.00000 -0.00016 0.00001 -0.00016 -1.03718 D40 1.09469 0.00000 -0.00015 0.00000 -0.00015 1.09454 D41 -3.12553 -0.00001 -0.00020 0.00000 -0.00020 -3.12573 D42 3.13187 -0.00001 -0.00023 0.00001 -0.00022 3.13165 D43 -1.01960 -0.00001 -0.00022 0.00001 -0.00021 -1.01981 D44 1.04336 -0.00001 -0.00027 0.00000 -0.00026 1.04310 D45 1.02744 0.00001 -0.00008 0.00001 -0.00008 1.02737 D46 -3.12403 0.00001 -0.00007 0.00000 -0.00007 -3.12410 D47 -1.06106 0.00000 -0.00012 0.00000 -0.00012 -1.06118 D48 -0.03137 0.00000 0.00014 -0.00001 0.00014 -0.03123 D49 -3.13954 0.00000 0.00012 0.00000 0.00012 -3.13942 D50 2.04135 0.00001 0.00022 -0.00001 0.00021 2.04156 D51 -1.06682 0.00001 0.00019 0.00000 0.00019 -1.06663 D52 -2.13267 0.00000 0.00010 -0.00001 0.00009 -2.13257 D53 1.04235 0.00000 0.00007 0.00000 0.00007 1.04242 D54 1.00460 -0.00001 0.00026 0.00002 0.00028 1.00487 D55 3.10171 -0.00001 0.00027 0.00002 0.00028 3.10199 D56 -1.08978 -0.00001 0.00018 0.00001 0.00020 -1.08958 D57 -1.13396 0.00001 0.00032 0.00002 0.00035 -1.13362 D58 0.96315 0.00001 0.00033 0.00002 0.00035 0.96350 D59 3.05485 0.00001 0.00025 0.00002 0.00027 3.05511 D60 3.08238 0.00000 0.00035 0.00002 0.00037 3.08275 D61 -1.10369 0.00000 0.00036 0.00002 0.00037 -1.10332 D62 0.98801 0.00000 0.00027 0.00002 0.00029 0.98830 D63 2.36797 0.00000 -0.00016 -0.00002 -0.00018 2.36779 D64 -0.78826 0.00000 -0.00010 -0.00002 -0.00011 -0.78837 D65 -1.76694 0.00000 -0.00016 -0.00003 -0.00018 -1.76713 D66 1.36001 0.00000 -0.00010 -0.00002 -0.00012 1.35990 D67 0.30800 0.00000 -0.00017 -0.00002 -0.00019 0.30781 D68 -2.84822 0.00000 -0.00011 -0.00001 -0.00012 -2.84835 D69 -0.01456 0.00000 -0.00004 0.00000 -0.00003 -0.01460 D70 3.13829 0.00000 -0.00001 0.00000 -0.00001 3.13828 D71 3.10360 0.00000 0.00001 0.00000 0.00001 3.10361 D72 -0.02673 0.00000 0.00004 0.00000 0.00003 -0.02670 D73 2.83183 0.00000 0.00027 0.00002 0.00029 2.83212 D74 -0.30803 0.00000 0.00021 0.00003 0.00024 -0.30779 D75 -0.32154 0.00000 0.00024 0.00003 0.00027 -0.32127 D76 2.82179 0.00000 0.00018 0.00003 0.00021 2.82200 D77 3.13137 0.00000 -0.00001 0.00000 -0.00001 3.13137 D78 -0.02955 0.00000 0.00001 0.00001 0.00002 -0.02953 D79 -0.01195 0.00000 0.00005 0.00000 0.00005 -0.01190 D80 3.11032 0.00000 0.00007 0.00000 0.00007 3.11039 D81 -3.13502 0.00000 0.00003 0.00000 0.00002 -3.13499 D82 0.00078 0.00000 -0.00004 0.00000 -0.00004 0.00074 D83 0.00828 0.00000 -0.00003 0.00000 -0.00003 0.00825 D84 -3.13910 0.00000 -0.00010 0.00000 -0.00010 -3.13920 D85 0.00731 0.00000 -0.00004 0.00000 -0.00004 0.00727 D86 3.13901 0.00000 0.00001 0.00000 0.00001 3.13901 D87 -3.11520 0.00000 -0.00006 0.00000 -0.00006 -3.11526 D88 0.01649 0.00000 -0.00001 0.00000 -0.00002 0.01648 D89 3.13886 0.00000 0.00005 0.00000 0.00004 3.13890 D90 0.00108 0.00000 0.00001 0.00000 0.00001 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13064 0.00000 -0.00004 0.00000 -0.00004 -3.13068 D93 3.14072 0.00000 -0.00003 0.00000 -0.00003 3.14070 D94 0.00183 0.00000 0.00002 0.00000 0.00002 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13960 0.00000 0.00006 0.00000 0.00005 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13583 0.00000 0.00007 0.00000 0.00007 -3.13577 D99 3.13883 0.00000 -0.00005 0.00000 -0.00004 3.13879 D100 0.00306 0.00000 0.00002 0.00000 0.00002 0.00308 D101 -3.10845 0.00000 -0.00020 0.00001 -0.00019 -3.10864 D102 0.02614 0.00000 -0.00007 0.00000 -0.00007 0.02608 D103 0.00151 -0.00001 -0.00017 0.00000 -0.00017 0.00134 D104 3.13611 0.00000 -0.00004 0.00000 -0.00005 3.13606 D105 -0.02376 0.00000 0.00016 0.00000 0.00016 -0.02360 D106 3.10696 0.00001 0.00033 -0.00001 0.00032 3.10728 D107 -3.13291 0.00001 0.00014 0.00000 0.00014 -3.13277 D108 -0.00219 0.00001 0.00030 0.00000 0.00030 -0.00189 D109 3.13982 0.00000 -0.00001 -0.00001 -0.00002 3.13979 D110 0.00016 0.00000 -0.00007 0.00000 -0.00007 0.00009 D111 0.00528 0.00000 -0.00014 -0.00001 -0.00015 0.00513 D112 -3.13438 0.00000 -0.00020 0.00000 -0.00019 -3.13457 D113 -3.14090 0.00000 0.00013 0.00001 0.00014 -3.14075 D114 -0.00026 0.00000 0.00013 0.00001 0.00014 -0.00012 D115 -0.00125 0.00000 0.00019 0.00000 0.00019 -0.00106 D116 3.13939 0.00000 0.00019 -0.00001 0.00018 3.13958 D117 0.00060 0.00000 -0.00006 0.00000 -0.00006 0.00054 D118 3.14124 0.00000 -0.00001 -0.00001 -0.00002 3.14122 D119 -3.14003 0.00000 -0.00007 0.00001 -0.00006 -3.14009 D120 0.00061 0.00000 -0.00002 0.00000 -0.00002 0.00059 D121 3.13205 0.00000 -0.00002 0.00000 -0.00003 3.13203 D122 0.00114 0.00000 -0.00018 0.00000 -0.00019 0.00096 D123 -0.00860 0.00000 -0.00007 0.00000 -0.00007 -0.00867 D124 -3.13951 0.00000 -0.00023 0.00001 -0.00023 -3.13974 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002077 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-4.384181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925951 6.672876 2 9 0 -2.016727 10.808390 2.836427 3 9 0 2.401858 9.484304 -0.008803 4 8 0 1.073532 8.395149 4.459966 5 7 0 1.118794 11.162697 5.088450 6 7 0 2.141143 10.899650 5.933384 7 7 0 2.716624 12.529592 4.474700 8 7 0 -0.509372 7.358192 6.484845 9 7 0 3.786693 4.284918 11.984578 10 6 0 3.070478 11.743832 5.526125 11 6 0 1.482701 12.129581 4.227299 12 6 0 -0.105877 10.394563 5.141465 13 6 0 -0.065432 9.168544 4.188084 14 6 0 -1.363921 8.315527 4.368346 15 6 0 -1.368334 7.099385 3.430973 16 6 0 -1.496652 7.856793 5.797005 17 6 0 -2.208052 7.236936 8.038222 18 6 0 -0.889396 7.009059 7.764257 19 6 0 2.996942 4.748107 11.272890 20 6 0 0.111142 6.432786 8.681734 21 6 0 -0.107157 6.404050 10.064312 22 6 0 0.833381 5.849643 10.917478 23 6 0 2.017891 5.320643 10.392515 24 6 0 2.251812 5.352559 9.013689 25 6 0 1.302032 5.905769 8.169083 26 6 0 0.056815 9.654376 2.746428 27 6 0 1.182314 9.332437 1.990230 28 6 0 1.304659 9.809514 0.695296 29 6 0 0.340849 10.608804 0.103136 30 6 0 -0.787635 10.936477 0.846335 31 6 0 -0.908121 10.458278 2.139718 32 1 0 4.036004 11.799183 6.008400 33 1 0 0.825704 12.505562 3.456242 34 1 0 0.919310 7.960246 5.317104 35 1 0 -2.220501 8.950638 4.131625 36 1 0 -2.756243 7.023434 8.943604 37 1 0 -1.010063 6.833109 10.484819 38 1 0 0.659241 5.832736 11.987170 39 1 0 3.171031 4.943670 8.610111 40 1 0 1.477353 5.927349 7.100006 41 1 0 1.958703 8.715595 2.422262 42 1 0 0.471882 10.964843 -0.911413 43 1 0 -1.573566 11.558443 0.434881 44 1 0 -0.944855 11.045750 4.893671 45 1 0 -0.215937 10.058754 6.173031 46 1 0 -0.485751 6.482517 3.612147 47 1 0 -2.261952 6.493587 3.598096 48 1 0 -1.360939 7.421084 2.387159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727227 5.419634 0.000000 4 O 4.652288 4.243738 4.787547 0.000000 5 N 5.466594 3.876679 5.517721 2.838373 0.000000 6 N 5.978002 5.185302 6.113981 3.095687 1.352148 7 N 7.655796 5.296328 5.429056 4.448998 2.190468 8 N 2.553428 5.242799 7.427185 2.771462 4.367505 9 N 9.349804 12.646108 13.145059 8.993055 10.098421 10 C 7.255485 5.830024 6.015642 4.042049 2.082870 11 C 6.608496 3.990748 5.078081 3.763979 1.344944 12 C 4.094829 3.022548 5.800221 2.419319 1.446603 13 C 4.035054 2.885069 4.878636 1.403317 2.487910 14 C 2.848247 2.997881 5.891228 2.440474 3.845622 15 C 3.718693 3.811904 5.633316 2.949668 5.044159 16 C 1.734158 4.212769 7.180152 2.946752 4.274530 17 C 1.718465 6.312730 9.542356 4.991410 5.931329 18 C 2.540033 6.323709 8.796571 4.085667 5.333431 19 C 8.192891 11.534202 12.249992 7.963439 9.106135 20 C 3.986615 7.605350 9.491290 4.753987 6.024874 21 C 4.705210 8.676808 10.828240 6.063597 6.993346 22 C 6.079430 9.900286 11.621295 6.945268 7.892247 23 C 6.761658 10.172904 11.210305 6.748300 7.941730 24 C 6.292605 9.281437 9.924676 5.601972 7.102741 25 C 4.975589 7.967877 8.994073 4.472894 6.095832 26 C 5.262917 2.374747 3.622079 2.357027 2.981258 27 C 6.428712 3.623307 2.346590 2.643849 3.599008 28 C 7.598588 4.076003 1.343638 4.028223 4.600592 29 C 7.839994 3.615090 2.350488 4.941564 5.075958 30 C 6.918819 2.342551 3.607344 4.793811 4.656307 31 C 5.594978 1.355356 4.064570 3.683341 3.646863 32 H 8.051896 6.904972 6.651002 4.770884 3.124346 33 H 6.774411 3.368082 4.859918 4.238440 2.133844 34 H 4.139543 4.783931 5.734631 0.973454 3.216795 35 H 2.846540 2.273829 6.228495 3.356640 4.118205 36 H 2.454835 7.222907 10.621087 6.054073 6.856503 37 H 4.433099 8.678371 11.348398 6.563550 7.238657 38 H 6.778874 10.754256 12.659938 7.962186 8.729949 39 H 7.115263 9.728474 9.772138 5.791020 7.435729 40 H 4.914253 7.362830 8.002613 3.636334 5.619946 41 H 6.572550 4.511692 2.587929 2.244649 3.715146 42 H 8.874298 4.501551 2.594515 5.984732 6.037881 43 H 7.356553 2.554681 4.505874 5.763233 5.390837 44 H 4.133831 2.331846 6.137822 3.359713 2.076117 45 H 3.536089 3.864935 6.737798 2.713836 2.043652 46 H 4.210900 4.653902 5.519085 2.609276 5.163150 47 H 3.469664 4.388370 6.610994 3.934999 5.954090 48 H 4.613227 3.479331 4.914892 3.342452 5.238867 6 7 8 9 10 6 N 0.000000 7 N 2.261780 0.000000 8 N 4.457720 6.418030 0.000000 9 N 9.114794 11.203481 7.625500 0.000000 10 C 1.319911 1.359459 5.741803 9.892420 0.000000 11 C 2.203861 1.320523 5.641899 11.270426 2.087292 12 C 2.435436 3.601310 3.344701 9.965343 3.472423 13 C 3.303298 4.372485 2.957966 9.973665 4.272750 14 C 4.627366 5.866899 2.475139 10.039006 5.723428 15 C 5.746347 6.874838 3.182913 10.375919 6.757485 16 C 4.744589 6.429248 1.302478 8.885836 6.003425 17 C 6.063112 8.059984 2.305038 7.760484 7.381438 18 C 5.260510 7.368911 1.379568 6.862788 6.565661 19 C 8.190494 10.336609 6.483221 1.159634 9.053777 20 C 5.623807 7.852307 2.463277 5.388116 6.850018 21 C 6.506139 8.760124 3.726225 4.831170 7.694529 22 C 7.214846 9.469832 4.871031 3.508435 8.295345 23 C 7.143134 9.352952 5.080211 2.595391 8.126933 24 C 6.345924 8.504604 4.247558 3.510257 7.326779 25 C 5.535459 7.715217 2.868340 4.833084 6.647977 26 C 4.006472 4.281165 4.423662 11.317530 4.601598 27 C 4.350170 4.329954 5.192400 11.495532 4.677878 28 C 5.415318 4.865836 6.543589 12.811305 5.495144 29 C 6.108800 5.333320 7.212181 13.893669 6.176404 30 C 5.870023 5.289884 6.683888 13.756024 6.118602 31 C 4.887200 4.783435 5.352538 12.532874 5.380488 32 H 2.098877 2.150930 6.372585 9.604220 1.080692 33 H 3.231960 2.147885 6.119663 12.209789 3.147008 34 H 3.242341 4.981858 1.940932 8.135425 4.357377 35 H 5.105774 6.107521 3.316850 10.932713 6.143372 36 H 6.933316 8.957743 3.347535 7.717319 8.240873 37 H 6.868946 9.080729 4.065242 5.634840 8.084222 38 H 8.032308 10.272191 5.828229 3.489513 9.082963 39 H 6.610540 8.651840 4.887948 3.492853 7.467481 40 H 5.150282 7.212326 2.524442 5.647095 6.232706 41 H 4.139004 4.396990 4.943533 10.696277 4.476631 42 H 7.045703 6.041318 8.287064 14.896844 6.985802 43 H 6.668329 5.972352 7.441551 14.663971 6.893640 44 H 3.259714 3.972877 4.039747 10.880135 4.124344 45 H 2.514033 4.193958 2.734295 9.117692 3.749466 46 H 5.639129 6.896834 3.003291 9.653021 6.632609 47 H 6.652384 7.873246 3.486029 10.573430 7.727689 48 H 6.077888 6.861575 4.185708 11.333319 6.940945 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341556 1.553606 0.000000 14 C 4.761320 2.550055 1.564035 0.000000 15 C 5.836558 3.921451 2.559724 1.535476 0.000000 16 C 5.440334 2.967198 2.521449 1.506360 2.487617 17 C 7.216840 4.772940 4.810976 3.917130 4.685167 18 C 6.660080 4.353686 4.258087 3.669366 4.360607 19 C 10.315980 8.894061 8.894541 8.911585 9.277921 20 C 7.360478 5.317545 5.263880 4.932124 5.495789 21 C 8.329471 6.337083 6.494168 6.138179 6.787876 22 C 9.198790 7.409510 7.556964 7.334839 7.902985 23 C 9.200976 7.604511 7.592202 7.529715 7.943143 24 C 8.332412 6.780459 6.574026 6.590290 6.879214 25 C 7.369270 5.594457 5.325787 5.230664 5.568237 26 C 3.217572 2.512079 1.526220 2.538035 3.004601 27 C 3.594263 3.566207 2.532646 3.629443 3.683486 28 C 4.229593 4.701096 3.806253 4.779604 4.687603 29 C 4.541509 5.062629 4.350427 5.133943 5.129505 30 C 4.243683 4.382534 3.848955 4.427872 4.662708 31 C 3.587099 3.107754 2.563073 3.125047 3.627850 32 H 3.130630 4.458668 5.201499 6.632106 7.611709 33 H 1.080525 2.857295 3.530638 4.814850 5.834482 34 H 4.346084 2.647217 1.924678 2.497902 3.087376 35 H 4.881449 2.752513 2.166793 1.092306 2.155050 36 H 8.141555 5.731075 5.870002 4.953893 5.685171 37 H 8.568725 6.484824 6.781994 6.303493 7.067956 38 H 10.027160 8.261922 8.513431 8.264619 8.883916 39 H 8.584685 7.244437 6.919435 7.065960 7.216400 40 H 6.835215 5.128207 4.622209 4.608493 4.788884 41 H 3.891020 3.804666 2.724044 3.871321 3.833903 42 H 5.365141 6.107074 5.433256 6.185863 6.097907 43 H 4.904019 5.065635 4.698150 5.102215 5.376047 44 H 2.740761 1.090564 2.189780 2.811707 4.229966 45 H 3.310524 1.090418 2.180628 2.759275 4.195804 46 H 6.011868 4.217490 2.779049 2.168628 1.091927 47 H 6.795790 4.716806 3.511151 2.172374 1.092462 48 H 5.800204 4.242990 2.824055 2.173738 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365958 0.000000 19 C 7.735737 6.614326 5.703160 0.000000 20 C 3.596451 2.537602 1.474765 4.228484 0.000000 21 C 4.717104 3.035211 2.503635 3.719978 1.400001 22 C 5.973019 4.411917 3.775581 2.453710 2.420793 23 C 6.316865 5.203217 4.267412 1.435757 2.792727 24 C 5.537980 4.938907 3.764606 2.454500 2.420651 25 C 4.155223 3.756304 2.486662 3.721091 1.399563 26 C 3.866598 6.243134 5.750793 10.267247 6.753477 27 C 4.883228 7.243199 6.559685 10.510792 7.370999 28 C 6.139046 8.536736 7.913699 11.847664 8.752712 29 C 6.585599 8.990661 8.553621 12.890539 9.543806 30 C 5.873355 8.211422 7.955666 12.701654 9.082099 31 C 4.526570 6.845380 6.597947 11.457330 7.748642 32 H 6.796867 7.995156 7.091396 8.860710 7.165855 33 H 5.699434 7.612926 7.191113 11.224632 8.043318 34 H 2.465335 4.208094 3.188217 7.078543 3.782460 35 H 2.119893 4.265962 4.328694 9.791867 5.699091 36 H 3.490293 1.079728 2.208209 6.610735 2.939275 37 H 4.822893 2.753923 2.728915 4.585234 2.160665 38 H 6.860235 5.078123 4.649194 2.674221 3.403877 39 H 6.179572 5.875429 4.633397 2.675620 3.403750 40 H 3.776939 4.022124 2.685670 4.594858 2.150317 41 H 4.905701 7.147538 6.289741 9.754615 6.914166 42 H 7.651011 10.058594 9.631643 13.909744 10.615938 43 H 6.516172 8.768625 8.653596 13.591639 9.855008 44 H 3.360049 5.098130 4.953606 9.792471 6.061681 45 H 2.574929 3.925573 3.505166 8.033313 4.421336 46 H 2.772031 4.808909 4.204782 8.592107 5.104847 47 H 2.698002 4.502243 4.416618 9.465998 5.610583 48 H 3.440248 5.717169 5.413437 10.251446 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408003 1.386175 0.000000 26 C 8.008928 9.046828 9.004982 7.912155 6.708785 27 C 8.684987 9.588920 9.348320 8.143233 7.066443 28 C 10.068211 10.972497 10.709562 9.484577 8.431887 29 C 10.821538 11.825489 11.689672 10.520354 9.386262 30 C 10.294516 11.398750 11.425329 10.350075 9.126740 31 C 8.937422 10.065854 10.152118 9.127159 7.871681 32 H 7.919827 8.351818 8.078659 7.333080 6.846567 33 H 9.042415 9.998567 10.057646 9.169757 8.123732 34 H 5.100134 5.985501 5.825305 4.715966 3.535694 35 H 6.793241 8.061649 8.386870 7.535404 6.162835 36 H 2.942326 4.261381 5.271736 5.279901 4.280030 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391296 2.142977 1.083572 41 H 8.246936 9.035969 8.663379 7.405595 6.430575 42 H 11.899692 12.892580 12.728941 11.540084 10.427789 43 H 11.020166 12.176561 12.286708 11.257995 10.001983 44 H 6.998760 8.151558 8.473015 7.720469 6.495862 45 H 5.339547 6.428644 6.726346 6.025562 4.851364 46 H 6.463739 7.450403 7.320626 6.160171 4.928942 47 H 6.816386 7.973024 8.115232 7.141754 5.825928 48 H 7.845063 8.947112 8.939467 7.825705 6.543565 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786061 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574460 5.511268 6.296674 7.067059 7.117491 33 H 3.037151 3.513557 3.888559 3.882794 3.446231 34 H 3.197241 3.608348 4.992934 5.876643 5.635547 35 H 2.756843 4.038626 4.997277 5.053587 4.097535 36 H 7.296584 8.318242 9.606651 10.029991 9.206145 37 H 8.305447 9.122018 10.490552 11.129248 10.477952 38 H 10.017941 10.604731 11.989067 12.811809 12.339361 39 H 8.140754 8.187741 9.476501 10.605296 10.576436 40 H 5.904430 6.147478 7.491417 8.494931 8.326460 41 H 2.145594 1.081631 2.146355 3.402945 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162606 43 H 3.409819 3.868990 3.377980 2.162603 1.083431 44 H 2.747711 3.986259 4.920868 4.979275 4.051863 45 H 3.461145 4.469728 5.690335 6.120146 5.428714 46 H 3.332347 3.679009 4.773101 5.479295 5.251535 47 H 4.011559 4.744183 5.669421 5.993691 5.430016 48 H 2.669587 3.206083 3.958840 4.274857 3.880826 31 32 33 34 35 31 C 0.000000 32 H 6.419432 0.000000 33 H 2.988437 4.161551 0.000000 34 H 4.435702 4.992906 4.912379 0.000000 35 H 2.821881 7.126034 4.730009 3.499236 0.000000 36 H 7.842613 8.806692 8.543723 5.247743 5.211169 37 H 9.099063 8.376336 9.216705 5.630115 6.805304 38 H 10.992023 9.096522 10.831945 7.005977 8.928820 39 H 9.429548 7.383437 9.446964 5.001387 8.073491 40 H 7.129114 6.497441 7.548148 2.760946 5.623672 41 H 3.366817 5.165664 4.088600 3.167176 4.521384 42 H 3.386801 7.828340 4.644935 6.929807 6.061203 43 H 2.135333 7.911343 3.972676 6.557252 4.570020 44 H 2.816155 5.159384 2.707791 3.629702 2.568556 45 H 4.111734 4.597304 3.801687 2.534785 3.068149 46 H 4.260648 7.379379 6.166141 2.657961 3.061183 47 H 4.436046 8.580394 6.759999 3.902115 2.514651 48 H 3.080718 7.836335 5.637044 3.751641 2.474176 36 37 38 39 40 36 H 0.000000 37 H 2.336817 0.000000 38 H 4.727218 2.458532 0.000000 39 H 6.290406 4.956415 4.301633 0.000000 40 H 4.745903 4.297045 4.956070 2.473173 0.000000 41 H 8.223262 8.795575 10.074073 7.347560 5.466928 42 H 11.094001 12.212350 13.883338 11.584444 9.516835 43 H 9.714082 11.119692 13.085279 11.536932 9.243442 44 H 5.988498 7.000823 8.947980 8.245472 6.077255 45 H 4.831397 5.443063 7.240813 6.601136 4.560156 46 H 5.819979 6.901553 8.477867 6.381203 4.040686 47 H 5.394397 7.007814 8.907674 7.552473 5.154261 48 H 6.715056 8.126556 9.938017 8.087117 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519668 0.000000 44 H 4.468572 5.976010 4.531991 0.000000 45 H 4.538877 7.175197 6.084290 1.772637 0.000000 46 H 3.518213 6.439791 6.086328 4.761951 4.406858 47 H 4.912620 6.913874 6.011037 4.912784 4.850452 48 H 3.563288 5.176683 4.579775 4.426504 4.754068 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322659 0.0729780 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5540392636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5115859453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000620 0.000122 -0.000046 Rot= 1.000000 -0.000002 -0.000008 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2159 345. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2899 1497. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000055 0.000001283 0.000000624 2 9 0.000000050 0.000001571 0.000001228 3 9 -0.000001731 -0.000000161 -0.000000226 4 8 -0.000000023 0.000000670 -0.000000908 5 7 0.000003510 -0.000000367 0.000001747 6 7 0.000001420 -0.000002213 0.000001466 7 7 0.000000010 -0.000000857 -0.000001073 8 7 -0.000000249 0.000000322 0.000000756 9 7 0.000000339 -0.000002701 -0.000002023 10 6 -0.000001414 -0.000001091 -0.000000830 11 6 0.000002539 0.000001197 0.000000481 12 6 0.000002148 0.000001321 -0.000000125 13 6 0.000000031 -0.000000888 0.000001106 14 6 0.000000493 0.000001356 0.000000535 15 6 -0.000001799 0.000000492 0.000000004 16 6 -0.000001632 0.000000423 0.000000558 17 6 0.000000946 0.000000236 0.000000307 18 6 -0.000000241 0.000000114 0.000000166 19 6 -0.000001886 -0.000002226 -0.000001174 20 6 -0.000000381 -0.000000284 -0.000000102 21 6 0.000000410 -0.000001163 -0.000000688 22 6 -0.000000381 -0.000000918 -0.000000795 23 6 0.000001194 -0.000001920 -0.000001673 24 6 -0.000000965 -0.000001210 -0.000001102 25 6 0.000000033 -0.000001081 -0.000000479 26 6 -0.000000012 0.000000721 -0.000000398 27 6 -0.000000674 0.000000316 0.000000276 28 6 0.000000522 0.000001160 -0.000000187 29 6 -0.000000438 0.000001208 0.000000291 30 6 -0.000000235 0.000001465 0.000000923 31 6 0.000000018 0.000001147 0.000000263 32 1 0.000001487 -0.000001850 -0.000000194 33 1 0.000001627 0.000000287 0.000000543 34 1 -0.000000850 -0.000000533 0.000000008 35 1 -0.000000124 0.000001142 0.000000682 36 1 0.000000234 0.000000589 0.000000255 37 1 0.000000648 -0.000000453 0.000000107 38 1 0.000000435 -0.000001430 -0.000000505 39 1 -0.000000777 -0.000001899 -0.000001365 40 1 -0.000000704 -0.000001065 -0.000000685 41 1 -0.000000771 -0.000000071 -0.000000249 42 1 -0.000000442 0.000001134 0.000000399 43 1 -0.000000086 0.000001695 0.000001149 44 1 0.000000446 0.000000657 0.000000620 45 1 0.000000616 0.000000088 0.000000461 46 1 -0.000001174 0.000000882 -0.000000246 47 1 -0.000001080 0.000001538 0.000000179 48 1 -0.000001142 0.000001367 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 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 0.000002797 RMS 0.000000406 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= -4.37D-08 DEPred=-4.38D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.70D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 1 Eigenvalues --- 0.00000 0.00024 0.00220 0.00364 0.00486 Eigenvalues --- 0.00629 0.00761 0.00937 0.01282 0.01406 Eigenvalues --- 0.01485 0.01633 0.01696 0.01835 0.01918 Eigenvalues --- 0.01992 0.02028 0.02087 0.02124 0.02153 Eigenvalues --- 0.02165 0.02181 0.02209 0.02231 0.02254 Eigenvalues --- 0.02271 0.02279 0.02358 0.02414 0.02556 Eigenvalues --- 0.02643 0.02736 0.03138 0.03486 0.03639 Eigenvalues --- 0.04567 0.04760 0.05102 0.05387 0.05521 Eigenvalues --- 0.05587 0.05654 0.05886 0.06305 0.06923 Eigenvalues --- 0.07032 0.08123 0.08443 0.09375 0.11485 Eigenvalues --- 0.12446 0.13038 0.13584 0.14547 0.14815 Eigenvalues --- 0.15287 0.15559 0.15724 0.15876 0.15940 Eigenvalues --- 0.15985 0.16044 0.16090 0.16506 0.16961 Eigenvalues --- 0.17570 0.17734 0.17954 0.19654 0.20159 Eigenvalues --- 0.20590 0.21724 0.21919 0.22068 0.22559 Eigenvalues --- 0.22686 0.23152 0.23538 0.24134 0.24361 Eigenvalues --- 0.24610 0.25132 0.25784 0.26688 0.27467 Eigenvalues --- 0.28085 0.28526 0.29770 0.29805 0.31237 Eigenvalues --- 0.31521 0.32377 0.33309 0.33617 0.34188 Eigenvalues --- 0.34586 0.34631 0.34838 0.35168 0.35293 Eigenvalues --- 0.35422 0.35483 0.35514 0.35600 0.35639 Eigenvalues --- 0.35731 0.35791 0.35995 0.36375 0.36509 Eigenvalues --- 0.37223 0.38566 0.38949 0.39617 0.40625 Eigenvalues --- 0.41806 0.43086 0.43471 0.43969 0.44611 Eigenvalues --- 0.45533 0.45827 0.46768 0.47155 0.47563 Eigenvalues --- 0.48132 0.48434 0.48788 0.49603 0.50611 Eigenvalues --- 0.51619 0.53179 0.53942 0.55030 0.58383 Eigenvalues --- 0.62260 0.64005 1.26116 Eigenvalue 1 is 2.56D-09 Eigenvector: D36 D15 D16 D33 D37 1 -0.24484 0.22611 0.22240 -0.21929 -0.21183 D18 D38 D19 D43 D34 1 0.20920 -0.20715 0.20548 -0.19609 -0.18628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-7.60897118D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13546 0.00261 0.67954 0.34523 -0.16284 Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73367 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71319 0.00000 0.00000 0.00000 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56291 A2 1.86317 0.00000 0.00000 -0.00002 -0.00002 1.86315 A3 1.91281 0.00000 0.00000 -0.00001 0.00000 1.91280 A4 2.11052 0.00000 0.00000 0.00000 0.00001 2.11052 A5 2.25785 0.00000 -0.00001 0.00000 0.00000 2.25784 A6 1.78762 0.00000 0.00000 0.00001 0.00000 1.78762 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00980 0.00000 0.00000 -0.00001 0.00000 2.00980 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20987 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95465 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93029 0.00000 0.00000 -0.00001 -0.00001 1.93028 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89778 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91470 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86860 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92728 0.00000 0.00000 0.00000 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00001 0.00001 0.00001 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 -0.00001 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 -0.00001 -0.00002 1.92177 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00001 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14461 0.00000 0.00000 0.00001 0.00001 2.14462 A41 2.15394 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 -0.00001 0.00000 2.08168 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08875 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 -0.00001 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00001 2.11889 A80 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14080 0.00000 0.00001 0.00002 0.00003 3.14083 A85 3.14274 0.00000 -0.00001 0.00000 -0.00001 3.14273 D1 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D2 3.12824 0.00000 -0.00001 0.00002 0.00002 3.12825 D3 0.00821 0.00000 0.00000 0.00001 0.00001 0.00822 D4 -3.11211 0.00000 0.00000 0.00001 0.00001 -3.11210 D5 1.24437 0.00000 0.00002 -0.00002 0.00000 1.24437 D6 -0.87055 0.00000 0.00001 -0.00002 -0.00001 -0.87056 D7 -2.97057 0.00000 0.00002 -0.00001 0.00001 -2.97056 D8 0.00567 0.00000 0.00000 0.00002 0.00002 0.00569 D9 3.08519 0.00000 0.00001 -0.00001 0.00000 3.08519 D10 -0.00701 0.00000 0.00000 -0.00001 0.00000 -0.00702 D11 3.14065 0.00000 0.00000 0.00001 0.00000 3.14065 D12 -3.07972 0.00000 -0.00001 0.00003 0.00002 -3.07970 D13 0.06794 0.00000 -0.00001 0.00004 0.00003 0.06797 D14 -1.59318 0.00000 -0.00001 0.00003 0.00002 -1.59316 D15 2.54812 0.00000 -0.00001 0.00004 0.00003 2.54815 D16 0.50354 0.00000 0.00000 0.00004 0.00003 0.50357 D17 1.47275 0.00000 0.00000 -0.00001 0.00000 1.47275 D18 -0.66914 0.00000 0.00000 0.00000 0.00000 -0.66914 D19 -2.71372 0.00000 0.00000 0.00000 0.00001 -2.71371 D20 -0.00271 0.00000 0.00000 -0.00003 -0.00003 -0.00274 D21 3.13201 0.00000 0.00000 -0.00001 -0.00001 3.13200 D22 -0.00129 0.00000 0.00000 0.00003 0.00003 -0.00127 D23 -3.13588 0.00000 0.00000 0.00001 0.00001 -3.13588 D24 0.00492 0.00000 0.00000 -0.00001 -0.00001 0.00490 D25 3.14016 0.00000 0.00000 -0.00002 -0.00002 3.14014 D26 -0.00810 0.00000 0.00000 0.00001 0.00001 -0.00810 D27 -3.13633 0.00000 0.00001 -0.00003 -0.00002 -3.13635 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13714 0.00000 -0.00001 0.00000 0.00000 -3.13714 D30 0.94173 0.00000 -0.00001 -0.00002 -0.00003 0.94169 D31 3.06488 0.00000 -0.00001 -0.00001 -0.00002 3.06486 D32 -1.10219 0.00000 -0.00001 -0.00002 -0.00003 -1.10222 D33 3.06791 0.00000 -0.00001 -0.00002 -0.00003 3.06788 D34 -1.09213 0.00000 -0.00001 -0.00001 -0.00002 -1.09215 D35 1.02399 0.00000 -0.00001 -0.00002 -0.00003 1.02396 D36 -1.11994 0.00000 -0.00001 -0.00003 -0.00005 -1.11999 D37 1.00322 0.00000 -0.00001 -0.00003 -0.00004 1.00318 D38 3.11933 0.00000 -0.00001 -0.00003 -0.00005 3.11929 D39 -1.03718 0.00000 0.00000 0.00002 0.00001 -1.03717 D40 1.09454 0.00000 0.00000 0.00001 0.00001 1.09455 D41 -3.12573 0.00000 0.00000 0.00002 0.00001 -3.12572 D42 3.13165 0.00000 -0.00001 0.00000 -0.00001 3.13164 D43 -1.01981 0.00000 -0.00001 0.00000 -0.00001 -1.01982 D44 1.04310 0.00000 0.00000 0.00000 0.00000 1.04310 D45 1.02737 0.00000 0.00000 0.00000 0.00000 1.02736 D46 -3.12410 0.00000 0.00000 0.00000 0.00000 -3.12410 D47 -1.06118 0.00000 0.00000 0.00000 0.00000 -1.06118 D48 -0.03123 0.00000 0.00001 0.00004 0.00004 -0.03119 D49 -3.13942 0.00000 0.00000 0.00002 0.00002 -3.13940 D50 2.04156 0.00000 0.00001 0.00005 0.00006 2.04162 D51 -1.06663 0.00000 0.00000 0.00004 0.00003 -1.06659 D52 -2.13257 0.00000 0.00001 0.00005 0.00005 -2.13252 D53 1.04242 0.00000 0.00000 0.00003 0.00003 1.04245 D54 1.00487 0.00000 -0.00002 -0.00004 -0.00005 1.00482 D55 3.10199 0.00000 -0.00002 -0.00004 -0.00005 3.10194 D56 -1.08958 0.00000 -0.00001 -0.00003 -0.00004 -1.08962 D57 -1.13362 0.00000 -0.00002 -0.00004 -0.00006 -1.13368 D58 0.96350 0.00000 -0.00002 -0.00004 -0.00006 0.96344 D59 3.05511 0.00000 -0.00002 -0.00003 -0.00005 3.05507 D60 3.08275 0.00000 -0.00002 -0.00004 -0.00006 3.08269 D61 -1.10332 0.00000 -0.00002 -0.00004 -0.00006 -1.10337 D62 0.98830 0.00000 -0.00002 -0.00003 -0.00004 0.98825 D63 2.36779 0.00000 0.00002 -0.00003 -0.00001 2.36778 D64 -0.78837 0.00000 0.00001 0.00001 0.00002 -0.78835 D65 -1.76713 0.00000 0.00002 -0.00003 -0.00001 -1.76714 D66 1.35990 0.00000 0.00001 0.00000 0.00002 1.35992 D67 0.30781 0.00000 0.00002 -0.00003 -0.00001 0.30780 D68 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0.00000 0.00000 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13889 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 -0.00001 -0.00001 0.00712 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00001 0.00001 3.14071 D94 0.00185 0.00000 0.00000 0.00001 0.00001 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10864 0.00000 -0.00001 -0.00002 -0.00002 -3.10866 D102 0.02608 0.00000 0.00000 -0.00002 -0.00003 0.02605 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 -0.00001 -0.00001 3.13605 D105 -0.02360 0.00000 0.00000 0.00003 0.00004 -0.02356 D106 3.10728 0.00000 0.00001 0.00001 0.00002 3.10730 D107 -3.13277 0.00000 0.00000 0.00002 0.00002 -3.13276 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13979 0.00000 0.00001 -0.00001 0.00001 3.13980 D110 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D111 0.00513 0.00000 0.00001 0.00000 0.00001 0.00513 D112 -3.13457 0.00000 0.00000 0.00001 0.00001 -3.13456 D113 -3.14075 0.00000 -0.00001 0.00001 0.00000 -3.14076 D114 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00011 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D116 3.13958 0.00000 0.00001 -0.00001 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00001 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 -0.00001 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00002 -0.00001 3.13201 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00002 -0.00869 D124 -3.13974 0.00000 -0.00001 0.00001 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.155006D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925930 6.672864 2 9 0 -2.016676 10.808481 2.836474 3 9 0 2.401774 9.484199 -0.008874 4 8 0 1.073548 8.395156 4.459945 5 7 0 1.118796 11.162700 5.088490 6 7 0 2.141138 10.899635 5.933431 7 7 0 2.716644 12.529586 4.474769 8 7 0 -0.509370 7.358184 6.484838 9 7 0 3.786719 4.284971 11.984566 10 6 0 3.070476 11.743829 5.526204 11 6 0 1.482723 12.129588 4.227351 12 6 0 -0.105873 10.394568 5.141463 13 6 0 -0.065419 9.168550 4.188082 14 6 0 -1.363904 8.315531 4.368336 15 6 0 -1.368308 7.099397 3.430952 16 6 0 -1.496649 7.856775 5.796991 17 6 0 -2.208058 7.236912 8.038212 18 6 0 -0.889400 7.009048 7.764250 19 6 0 2.996940 4.748145 11.272899 20 6 0 0.111140 6.432786 8.681727 21 6 0 -0.107158 6.404063 10.064304 22 6 0 0.833378 5.849667 10.917475 23 6 0 2.017888 5.320661 10.392518 24 6 0 2.251806 5.352561 9.013689 25 6 0 1.302030 5.905762 8.169078 26 6 0 0.056819 9.654384 2.746424 27 6 0 1.182288 9.332400 1.990199 28 6 0 1.304609 9.809456 0.695256 29 6 0 0.340810 10.608774 0.103114 30 6 0 -0.787641 10.936493 0.846340 31 6 0 -0.908109 10.458311 2.139731 32 1 0 4.035993 11.799176 6.008498 33 1 0 0.825744 12.505590 3.456289 34 1 0 0.919313 7.960255 5.317081 35 1 0 -2.220484 8.950642 4.131615 36 1 0 -2.756252 7.023398 8.943590 37 1 0 -1.010064 6.833125 10.484809 38 1 0 0.659237 5.832768 11.987167 39 1 0 3.171026 4.943667 8.610117 40 1 0 1.477350 5.927326 7.100001 41 1 0 1.958667 8.715542 2.422225 42 1 0 0.471830 10.964792 -0.911444 43 1 0 -1.573566 11.558481 0.434908 44 1 0 -0.944844 11.045756 4.893644 45 1 0 -0.215974 10.058756 6.173024 46 1 0 -0.485689 6.482569 3.612100 47 1 0 -2.261894 6.493559 3.598098 48 1 0 -1.360952 7.421099 2.387138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896712 0.000000 3 F 8.727206 5.419634 0.000000 4 O 4.652308 4.243734 4.787540 0.000000 5 N 5.466594 3.876626 5.517836 2.838383 0.000000 6 N 5.977993 5.185255 6.114114 3.095695 1.352151 7 N 7.655798 5.296276 5.429234 4.448989 2.190468 8 N 2.553426 5.242812 7.427180 2.771486 4.367500 9 N 9.349793 12.646073 13.145062 8.993044 10.098358 10 C 7.255479 5.829978 6.015827 4.042059 2.082873 11 C 6.608506 3.990697 5.078222 3.763975 1.344945 12 C 4.094845 3.022494 5.800262 2.419328 1.446598 13 C 4.035067 2.885069 4.878639 1.403315 2.487917 14 C 2.848259 2.997918 5.891187 2.440472 3.845620 15 C 3.718706 3.811967 5.633223 2.949658 5.044161 16 C 1.734161 4.212796 7.180131 2.946771 4.274537 17 C 1.718465 6.312750 9.542350 4.991439 5.931326 18 C 2.540028 6.323719 8.796571 4.085693 5.333420 19 C 8.192878 11.534179 12.250014 7.963446 9.106089 20 C 3.986608 7.605346 9.491294 4.754005 6.024849 21 C 4.705201 8.676790 10.828246 6.063610 6.993305 22 C 6.079418 9.900264 11.621308 6.945279 7.892203 23 C 6.761649 10.172889 11.210324 6.748312 7.941694 24 C 6.292595 9.281433 9.924695 5.601988 7.102719 25 C 4.975583 7.967881 8.994084 4.472914 6.095818 26 C 5.262924 2.374749 3.622077 2.357021 2.981289 27 C 6.428705 3.623309 2.346590 2.643841 3.599088 28 C 7.598574 4.076003 1.343637 4.028215 4.600685 29 C 7.839983 3.615091 2.350485 4.941556 5.076028 30 C 6.918818 2.342552 3.607342 4.793804 4.656340 31 C 5.594987 1.355357 4.064569 3.683336 3.646873 32 H 8.051884 6.904928 6.651207 4.770897 3.124349 33 H 6.774440 3.368042 4.860044 4.238443 2.133849 34 H 4.139550 4.783914 5.734623 0.973453 3.216785 35 H 2.846552 2.273871 6.228451 3.356637 4.118203 36 H 2.454837 7.222928 10.621082 6.054102 6.856501 37 H 4.433090 8.678349 11.348401 6.563563 7.238613 38 H 6.778862 10.754227 12.659952 7.962195 8.729898 39 H 7.115256 9.728476 9.772164 5.791038 7.435717 40 H 4.914252 7.362850 8.002625 3.636363 5.619954 41 H 6.572536 4.511691 2.587937 2.244635 3.715230 42 H 8.874284 4.501553 2.594508 5.984723 6.037957 43 H 7.356550 2.554676 4.505875 5.763224 5.390851 44 H 4.133864 2.331753 6.137833 3.359714 2.076114 45 H 3.536074 3.864865 6.737848 2.713867 2.043653 46 H 4.210937 4.653926 5.518939 2.609224 5.163112 47 H 3.469667 4.388479 6.610898 3.934974 5.954092 48 H 4.613227 3.479401 4.914811 3.342469 5.238896 6 7 8 9 10 6 N 0.000000 7 N 2.261779 0.000000 8 N 4.457703 6.418018 0.000000 9 N 9.114711 11.203383 7.625485 0.000000 10 C 1.319912 1.359458 5.741791 9.892321 0.000000 11 C 2.203861 1.320521 5.641896 11.270350 2.087292 12 C 2.435439 3.601304 3.344711 9.965315 3.472423 13 C 3.303300 4.372485 2.957973 9.973639 4.272758 14 C 4.627358 5.866896 2.475141 10.038988 5.723427 15 C 5.746341 6.874835 3.182918 10.375915 6.757488 16 C 4.744587 6.429252 1.302477 8.885823 6.003428 17 C 6.063097 8.059976 2.305042 7.760478 7.381423 18 C 5.260487 7.368893 1.379570 6.862780 6.565639 19 C 8.190430 10.336535 6.483212 1.159634 9.053701 20 C 5.623767 7.852268 2.463273 5.388111 6.849976 21 C 6.506083 8.760068 3.726218 4.831174 7.694466 22 C 7.214784 9.469766 4.871023 3.508444 8.295273 23 C 7.143080 9.352893 5.080206 2.595387 8.126871 24 C 6.345886 8.504561 4.247553 3.510244 7.326737 25 C 5.535430 7.715186 2.868338 4.833073 6.647948 26 C 4.006501 4.281195 4.423669 11.317509 4.601639 27 C 4.350252 4.330050 5.192400 11.495519 4.677988 28 C 5.415418 4.865971 6.543586 12.811297 5.495284 29 C 6.108877 5.333430 7.212180 13.893655 6.176514 30 C 5.870059 5.289939 6.683890 13.756002 6.118658 31 C 4.887211 4.783453 5.352545 12.532849 5.380510 32 H 2.098877 2.150931 6.372569 9.604103 1.080692 33 H 3.231963 2.147878 6.119676 12.209728 3.147006 34 H 3.242329 4.981835 1.940949 8.135421 4.357369 35 H 5.105767 6.107523 3.316850 10.932695 6.143373 36 H 6.933303 8.957737 3.347539 7.717317 8.240858 37 H 6.868887 9.080672 4.065236 5.634846 8.084156 38 H 8.032240 10.272118 5.828221 3.489531 9.082882 39 H 6.610512 8.651805 4.887946 3.492830 7.467452 40 H 5.150277 7.212318 2.524448 5.647078 6.232703 41 H 4.139097 4.397090 4.943527 10.696266 4.476754 42 H 7.045789 6.041445 8.287060 14.896831 6.985926 43 H 6.668348 5.972389 7.441550 14.663942 6.893676 44 H 3.259723 3.972872 4.039768 10.880123 4.124347 45 H 2.514052 4.193963 2.734300 9.117684 3.749480 46 H 5.639084 6.896779 3.003313 9.653036 6.632568 47 H 6.652366 7.873247 3.485999 10.573383 7.727684 48 H 6.077914 6.861606 4.185725 11.333333 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523794 0.000000 13 C 3.341561 1.553605 0.000000 14 C 4.761324 2.550052 1.564033 0.000000 15 C 5.836563 3.921447 2.559720 1.535478 0.000000 16 C 5.440346 2.967215 2.521460 1.506364 2.487617 17 C 7.216842 4.772958 4.810990 3.917142 4.685183 18 C 6.660072 4.353696 4.258095 3.669371 4.360618 19 C 10.315925 8.894045 8.894529 8.911576 9.277926 20 C 7.360452 5.317544 5.263879 4.932121 5.495796 21 C 8.329429 6.337073 6.494160 6.138173 6.787883 22 C 9.198740 7.409496 7.556954 7.334832 7.902992 23 C 9.200933 7.604503 7.592196 7.529710 7.943150 24 C 8.332384 6.780458 6.574024 6.590285 6.879217 25 C 7.369252 5.594463 5.325789 5.230662 5.568241 26 C 3.217605 2.512081 1.526223 2.538027 3.004585 27 C 3.594353 3.566233 2.532649 3.629415 3.683424 28 C 4.229709 4.701125 3.806255 4.779571 4.687530 29 C 4.541605 5.062644 4.350429 5.133920 5.129456 30 C 4.243732 4.382530 3.848956 4.427864 4.662692 31 C 3.587116 3.107739 2.563075 3.125050 3.627856 32 H 3.130630 4.458669 5.201508 6.632104 7.611711 33 H 1.080526 2.857295 3.530655 4.814872 5.834504 34 H 4.346066 2.647211 1.924659 2.497883 3.087357 35 H 4.881456 2.752507 2.166790 1.092306 2.155051 36 H 8.141560 5.731096 5.870018 4.953906 5.685186 37 H 8.568680 6.484811 6.781985 6.303488 7.067966 38 H 10.027104 8.261905 8.513418 8.264611 8.883924 39 H 8.584665 7.244442 6.919437 7.065958 7.216404 40 H 6.835218 5.128227 4.622222 4.608496 4.788887 41 H 3.891107 3.804695 2.724040 3.871284 3.833826 42 H 5.365246 6.107092 5.433257 6.185837 6.097851 43 H 4.904049 5.065617 4.698148 5.102209 5.376043 44 H 2.740753 1.090566 2.189773 2.811705 4.229958 45 H 3.310523 1.090418 2.180625 2.759253 4.195789 46 H 6.011823 4.217457 2.779007 2.168618 1.091928 47 H 6.795803 4.716807 3.511148 2.172380 1.092461 48 H 5.800237 4.242999 2.824074 2.173744 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431749 0.000000 18 C 2.226545 1.365956 0.000000 19 C 7.735729 6.614315 5.703152 0.000000 20 C 3.596447 2.537599 1.474761 4.228479 0.000000 21 C 4.717099 3.035205 2.503629 3.719972 1.400000 22 C 5.973012 4.411909 3.775574 2.453707 2.420791 23 C 6.316859 5.203210 4.267407 1.435754 2.792725 24 C 5.537974 4.938899 3.764601 2.454500 2.420648 25 C 4.155220 3.756302 2.486662 3.721089 1.399565 26 C 3.866603 6.243145 5.750801 10.267242 6.753478 27 C 4.883220 7.243202 6.559689 10.510798 7.371001 28 C 6.139032 8.536733 7.913699 11.847674 8.752713 29 C 6.585589 8.990659 8.553622 12.890542 9.543805 30 C 5.873355 8.211425 7.955668 12.701647 9.082096 31 C 4.526579 6.845389 6.597953 11.457319 7.748640 32 H 6.796866 7.995134 7.091367 8.860619 7.165805 33 H 5.699463 7.612946 7.191121 11.224591 8.043308 34 H 2.465339 4.208115 3.188240 7.078556 3.782479 35 H 2.119896 4.265973 4.328696 9.791855 5.699086 36 H 3.490301 1.079728 2.208208 6.610724 2.939274 37 H 4.822889 2.753919 2.728910 4.585228 2.160665 38 H 6.860228 5.078114 4.649187 2.674218 3.403875 39 H 6.179569 5.875423 4.633395 2.675619 3.403749 40 H 3.776941 4.022125 2.685676 4.594856 2.150320 41 H 4.905684 7.147535 6.289741 9.754624 6.914166 42 H 7.650998 10.058590 9.631642 13.909748 10.615936 43 H 6.516170 8.768624 8.653593 13.591624 9.854999 44 H 3.360077 5.098167 4.953631 9.792470 6.061696 45 H 2.574927 3.925573 3.505170 8.033313 4.421340 46 H 2.772045 4.808956 4.204820 8.592134 5.104880 47 H 2.697979 4.502231 4.416593 9.465959 5.610550 48 H 3.440251 5.717180 5.413454 10.251471 6.539546 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407759 1.399460 0.000000 24 C 2.788219 2.425583 1.398894 0.000000 25 C 2.413710 2.788632 2.408003 1.386173 0.000000 26 C 8.008923 9.046822 9.004982 7.912159 6.708792 27 C 8.684987 9.588922 9.348328 8.143243 7.066451 28 C 10.068210 10.972500 10.709572 9.484589 8.431895 29 C 10.821533 11.825486 11.689677 10.520362 9.386268 30 C 10.294505 11.398739 11.425325 10.350078 9.126744 31 C 8.937411 10.065842 10.152113 9.127160 7.871686 32 H 7.919754 8.351734 8.078584 7.333030 6.846531 33 H 9.042389 9.998533 10.057618 9.169742 8.123728 34 H 5.100148 5.985514 5.825322 4.715985 3.535718 35 H 6.793233 8.061639 8.386862 7.535398 6.162833 36 H 2.942324 4.261374 5.271728 5.279892 4.280026 37 H 1.084508 2.133699 3.385935 3.872475 3.401233 38 H 2.147356 1.083906 2.156639 3.407117 3.872507 39 H 3.872197 3.407247 2.156109 1.083988 2.147857 40 H 3.394855 3.872188 3.391297 2.142975 1.083572 41 H 8.246936 9.035972 8.663388 7.405604 6.430580 42 H 11.899686 12.892577 12.728946 11.540092 10.427794 43 H 11.020147 12.176541 12.286697 11.257993 10.001983 44 H 6.998768 8.151562 8.473022 7.720480 6.495879 45 H 5.339539 6.428638 6.726351 6.025578 4.851384 46 H 6.463775 7.450437 7.320655 6.160192 4.928965 47 H 6.816357 7.972991 8.115193 7.141709 5.825884 48 H 7.845078 8.947130 8.939491 7.825730 6.543588 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405892 1.385433 0.000000 29 C 2.824641 2.428642 1.385080 0.000000 30 C 2.442792 2.786063 2.381291 1.390391 0.000000 31 C 1.394798 2.379032 2.720963 2.393793 1.384208 32 H 5.574503 5.511383 6.296824 7.067177 7.117551 33 H 3.037191 3.513642 3.888671 3.882893 3.446289 34 H 3.197225 3.608335 4.992922 5.876629 5.635531 35 H 2.756831 4.038596 4.997240 5.053558 4.097521 36 H 7.296596 8.318246 9.606650 10.029991 9.206150 37 H 8.305440 9.122016 10.490548 11.129239 10.477937 38 H 10.017933 10.604733 11.989070 12.811804 12.339347 39 H 8.140764 8.187757 9.476521 10.605312 10.576447 40 H 5.904448 6.147492 7.491430 8.494945 8.326476 41 H 2.145590 1.081631 2.146360 3.402949 3.867589 42 H 3.907608 3.404260 2.147046 1.083164 2.162607 43 H 3.409816 3.868992 3.377981 2.162606 1.083431 44 H 2.747689 3.986260 4.920868 4.979260 4.051829 45 H 3.461145 4.469760 5.690367 6.120158 5.428700 46 H 3.332285 3.678892 4.772979 5.479201 5.251480 47 H 4.011558 4.744127 5.669357 5.993661 5.430033 48 H 2.669593 3.206041 3.958779 4.274813 3.880817 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988465 4.161549 0.000000 34 H 4.435686 4.992902 4.912370 0.000000 35 H 2.821878 7.126033 4.730034 3.499218 0.000000 36 H 7.842624 8.806668 8.543746 5.247766 5.211182 37 H 9.099048 8.376258 9.216677 5.630127 6.805296 38 H 10.992007 9.096427 10.831904 7.005989 8.928809 39 H 9.429557 7.383399 9.446956 5.001410 8.073488 40 H 7.129131 6.497434 7.548164 2.760979 5.623676 41 H 3.366816 5.165795 4.088676 3.167161 4.521349 42 H 3.386801 7.828477 4.645041 6.929791 6.061171 43 H 2.135329 7.911384 3.972713 6.557232 4.570008 44 H 2.816110 5.159388 2.707783 3.629697 2.568549 45 H 4.111709 4.597321 3.801687 2.534802 3.068115 46 H 4.260614 7.379339 6.166110 2.657922 3.061175 47 H 4.436082 8.580384 6.760040 3.902074 2.514680 48 H 3.080736 7.836378 5.637089 3.751648 2.474166 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727211 2.458528 0.000000 39 H 6.290398 4.956414 4.301633 0.000000 40 H 4.745901 4.297049 4.956071 2.473171 0.000000 41 H 8.223261 8.795574 10.074077 7.347576 5.466937 42 H 11.093998 12.212340 13.883333 11.584461 9.516847 43 H 9.714082 11.119668 13.085254 11.536939 9.243455 44 H 5.988541 7.000831 8.947982 8.245487 6.077282 45 H 4.831401 5.443046 7.240802 6.601161 4.560191 46 H 5.820029 6.901593 8.477903 6.381220 4.040702 47 H 5.394387 7.007794 8.907645 7.552425 5.154211 48 H 6.715064 8.126568 9.938033 8.087148 5.700736 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950596 2.519676 0.000000 44 H 4.468578 5.975999 4.531943 0.000000 45 H 4.538919 7.175212 6.084259 1.772635 0.000000 46 H 3.518075 6.439691 6.086288 4.761917 4.406835 47 H 4.912537 6.913836 6.011073 4.912795 4.850429 48 H 3.563241 5.176629 4.579775 4.426494 4.754066 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774107 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): 0.2322645 0.0729780 0.0655161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5523553096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5099021569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000047 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000940 0.000001211 -0.000001321 2 9 -0.000000370 0.000000100 0.000000171 3 9 -0.000000953 -0.000000308 -0.000000421 4 8 -0.000001313 0.000000747 0.000003102 5 7 0.000008447 -0.000000668 0.000000143 6 7 -0.000001352 0.000000425 0.000002890 7 7 0.000000811 0.000002571 0.000001209 8 7 -0.000000026 -0.000000226 0.000001084 9 7 -0.000000262 -0.000002874 -0.000000784 10 6 -0.000001171 -0.000005306 -0.000003118 11 6 0.000001848 0.000000949 -0.000000620 12 6 -0.000002160 0.000000217 0.000001784 13 6 0.000000720 0.000002134 -0.000003605 14 6 -0.000003251 -0.000000777 0.000000875 15 6 0.000000814 0.000000723 -0.000000061 16 6 -0.000001192 0.000003536 0.000001449 17 6 0.000000757 0.000001100 -0.000000776 18 6 0.000001378 0.000000028 -0.000002383 19 6 0.000000978 -0.000003172 -0.000002515 20 6 0.000000595 -0.000001335 0.000000154 21 6 -0.000000674 -0.000000572 -0.000000615 22 6 0.000000865 -0.000001865 0.000000295 23 6 -0.000001041 -0.000000718 -0.000002221 24 6 0.000001554 -0.000002352 0.000000585 25 6 -0.000001924 -0.000000445 -0.000000645 26 6 -0.000001817 0.000001064 -0.000000104 27 6 -0.000001695 0.000001007 0.000000180 28 6 0.000001293 0.000001097 0.000000635 29 6 -0.000001074 0.000000704 0.000000266 30 6 -0.000001449 0.000001860 0.000001116 31 6 0.000001811 0.000001859 0.000001369 32 1 0.000001346 -0.000001939 -0.000000542 33 1 0.000001068 -0.000000730 0.000000669 34 1 0.000001782 -0.000002409 0.000001463 35 1 -0.000000387 0.000001387 0.000000853 36 1 0.000000384 0.000000928 -0.000000050 37 1 0.000000594 -0.000000365 -0.000000309 38 1 0.000000519 -0.000001297 -0.000000670 39 1 -0.000001167 -0.000001720 -0.000001234 40 1 -0.000000963 -0.000000686 -0.000000512 41 1 -0.000000400 -0.000000485 -0.000001068 42 1 -0.000000635 0.000001417 0.000000108 43 1 0.000000436 0.000001776 0.000000641 44 1 0.000002096 -0.000000067 0.000001465 45 1 0.000001422 0.000000265 0.000000845 46 1 -0.000002219 0.000000142 -0.000000692 47 1 -0.000001640 0.000001536 0.000000304 48 1 -0.000001440 0.000001532 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008447 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004965 RMS 0.000000912 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 6.16D-10 DEPred=-1.16D-10 R=-5.33D+00 Trust test=-5.33D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 0 Eigenvalues --- 0.00000 0.00080 0.00203 0.00310 0.00463 Eigenvalues --- 0.00786 0.00909 0.00996 0.01144 0.01342 Eigenvalues --- 0.01477 0.01590 0.01685 0.01882 0.01911 Eigenvalues --- 0.01973 0.02079 0.02112 0.02147 0.02156 Eigenvalues --- 0.02171 0.02202 0.02215 0.02220 0.02247 Eigenvalues --- 0.02267 0.02279 0.02381 0.02472 0.02559 Eigenvalues --- 0.02691 0.02990 0.03205 0.04029 0.04344 Eigenvalues --- 0.04623 0.04856 0.05139 0.05396 0.05515 Eigenvalues --- 0.05589 0.06050 0.06457 0.06809 0.06953 Eigenvalues --- 0.07750 0.07927 0.08560 0.09249 0.11910 Eigenvalues --- 0.12280 0.12828 0.13924 0.14346 0.14555 Eigenvalues --- 0.15277 0.15491 0.15735 0.15866 0.15929 Eigenvalues --- 0.15996 0.16032 0.16070 0.16281 0.16843 Eigenvalues --- 0.17279 0.17830 0.18614 0.18996 0.19796 Eigenvalues --- 0.21326 0.21599 0.21805 0.22263 0.22540 Eigenvalues --- 0.22933 0.23247 0.23647 0.24131 0.24468 Eigenvalues --- 0.25045 0.25544 0.25570 0.26739 0.27961 Eigenvalues --- 0.28091 0.28536 0.29362 0.29858 0.30227 Eigenvalues --- 0.31477 0.33090 0.33311 0.33552 0.34201 Eigenvalues --- 0.34527 0.34657 0.34838 0.35196 0.35286 Eigenvalues --- 0.35415 0.35496 0.35534 0.35599 0.35611 Eigenvalues --- 0.35714 0.35826 0.35940 0.36370 0.36610 Eigenvalues --- 0.37381 0.38093 0.38962 0.39475 0.39801 Eigenvalues --- 0.42114 0.42972 0.43470 0.43680 0.44553 Eigenvalues --- 0.45360 0.45808 0.46808 0.47245 0.47597 Eigenvalues --- 0.48107 0.48376 0.48829 0.49754 0.50874 Eigenvalues --- 0.51906 0.53183 0.53763 0.55188 0.57864 Eigenvalues --- 0.62129 0.65123 1.24827 Eigenvalue 1 is 4.41D-09 Eigenvector: D18 D19 D15 D16 D33 1 -0.30368 -0.29305 -0.24011 -0.22948 0.19897 D36 D17 D43 D34 D44 1 0.19663 -0.17378 0.17319 0.17198 0.17149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-4.17884408D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03066 0.17735 0.00213 0.53033 0.25954 Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73367 0.00000 0.00001 0.00000 0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84662 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86315 0.00000 0.00002 0.00000 0.00002 1.86317 A3 1.91280 0.00000 0.00001 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78762 0.00000 0.00000 0.00000 -0.00001 1.78761 A7 1.78548 0.00000 0.00000 0.00000 -0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00980 0.00000 0.00000 0.00000 0.00001 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 -0.00001 0.00000 -0.00001 2.14425 A14 2.20986 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85840 0.00000 -0.00001 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00001 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91470 0.00000 -0.00001 0.00000 -0.00001 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00001 1.92728 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92177 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92641 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92848 0.00000 0.00000 0.00000 -0.00001 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 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2.09745 A60 2.08875 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09866 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 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-0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.398607D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991777 7.925928 6.672882 2 9 0 -2.016729 10.808395 2.836407 3 9 0 2.401850 9.484247 -0.008804 4 8 0 1.073529 8.395169 4.459983 5 7 0 1.118805 11.162715 5.088449 6 7 0 2.141141 10.899679 5.933403 7 7 0 2.716643 12.529604 4.474702 8 7 0 -0.509370 7.358218 6.484859 9 7 0 3.786705 4.284899 11.984557 10 6 0 3.070478 11.743859 5.526145 11 6 0 1.482725 12.129592 4.227292 12 6 0 -0.105875 10.394595 5.141455 13 6 0 -0.065433 9.168561 4.188093 14 6 0 -1.363925 8.315552 4.368361 15 6 0 -1.368350 7.099409 3.430987 16 6 0 -1.496655 7.856810 5.797019 17 6 0 -2.208059 7.236901 8.038221 18 6 0 -0.889397 7.009055 7.764262 19 6 0 2.996945 4.748091 11.272879 20 6 0 0.111144 6.432782 8.681735 21 6 0 -0.107164 6.404015 10.064310 22 6 0 0.833377 5.849611 10.917473 23 6 0 2.017897 5.320636 10.392508 24 6 0 2.251826 5.352578 9.013684 25 6 0 1.302045 5.905791 8.169083 26 6 0 0.056815 9.654378 2.746430 27 6 0 1.182312 9.332424 1.990235 28 6 0 1.304660 9.809481 0.695295 29 6 0 0.340852 10.608767 0.103124 30 6 0 -0.787630 10.936455 0.846317 31 6 0 -0.908119 10.458275 2.139707 32 1 0 4.035997 11.799213 6.008432 33 1 0 0.825741 12.505559 3.456217 34 1 0 0.919295 7.960267 5.317121 35 1 0 -2.220503 8.950667 4.131645 36 1 0 -2.756254 7.023374 8.943594 37 1 0 -1.010079 6.833052 10.484819 38 1 0 0.659230 5.832681 11.987163 39 1 0 3.171052 4.943706 8.610106 40 1 0 1.477370 5.927386 7.100007 41 1 0 1.958695 8.715580 2.422276 42 1 0 0.471886 10.964785 -0.911433 43 1 0 -1.573562 11.558414 0.434855 44 1 0 -0.944841 11.045787 4.893633 45 1 0 -0.215963 10.058804 6.173025 46 1 0 -0.485761 6.482545 3.612150 47 1 0 -2.261963 6.493608 3.598121 48 1 0 -1.360968 7.421109 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896720 0.000000 3 F 8.727227 5.419635 0.000000 4 O 4.652292 4.243743 4.787545 0.000000 5 N 5.466635 3.876701 5.517740 2.838367 0.000000 6 N 5.978032 5.185325 6.114020 3.095695 1.352148 7 N 7.655839 5.296355 5.429100 4.448999 2.190469 8 N 2.553428 5.242810 7.427171 2.771455 4.367506 9 N 9.349802 12.646125 13.145027 8.993044 10.098432 10 C 7.255517 5.830047 6.015693 4.042057 2.082866 11 C 6.608545 3.990777 5.078105 3.763974 1.344946 12 C 4.094877 3.022555 5.800223 2.419318 1.446602 13 C 4.035071 2.885076 4.878636 1.403316 2.487913 14 C 2.848249 2.997883 5.891221 2.440475 3.845623 15 C 3.718673 3.811889 5.633296 2.949679 5.044163 16 C 1.734157 4.212784 7.180145 2.946751 4.274542 17 C 1.718465 6.312767 9.542349 4.991412 5.931373 18 C 2.540034 6.323734 8.796558 4.085664 5.333455 19 C 8.192888 11.534222 12.249967 7.963433 9.106151 20 C 3.986614 7.605372 9.491272 4.753981 6.024894 21 C 4.705210 8.676841 10.828232 6.063597 6.993383 22 C 6.079429 9.900316 11.621283 6.945266 7.892278 23 C 6.761657 10.172924 11.210280 6.748292 7.941744 24 C 6.292603 9.281446 9.924640 5.601958 7.102738 25 C 4.975588 7.967886 8.994040 4.472879 6.095828 26 C 5.262934 2.374749 3.622078 2.357028 2.981268 27 C 6.428719 3.623308 2.346589 2.643848 3.599018 28 C 7.598598 4.076004 1.343637 4.028223 4.600607 29 C 7.840010 3.615090 2.350487 4.941564 5.075976 30 C 6.918843 2.342550 3.607344 4.793812 4.656327 31 C 5.595005 1.355357 4.064570 3.683343 3.646881 32 H 8.051921 6.904995 6.651063 4.770894 3.124341 33 H 6.774467 3.368111 4.859920 4.238425 2.133846 34 H 4.139535 4.783932 5.734628 0.973454 3.216794 35 H 2.846548 2.273833 6.228497 3.356640 4.118204 36 H 2.454834 7.222950 10.621081 6.054075 6.856556 37 H 4.433099 8.678415 11.348401 6.563557 7.238710 38 H 6.778873 10.754293 12.659932 7.962187 8.729990 39 H 7.115261 9.728476 9.772092 5.791003 7.435714 40 H 4.914253 7.362829 8.002569 3.636312 5.619929 41 H 6.572547 4.511693 2.587931 2.244645 3.715154 42 H 8.874313 4.501552 2.594513 5.984731 6.037903 43 H 7.356580 2.554678 4.505875 5.763234 5.390859 44 H 4.133908 2.331840 6.137804 3.359709 2.076117 45 H 3.536122 3.864927 6.737809 2.713850 2.043655 46 H 4.210885 4.653882 5.519042 2.609279 5.163146 47 H 3.469629 4.388363 6.610974 3.935003 5.954094 48 H 4.613207 3.479302 4.914880 3.342471 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457719 6.418031 0.000000 9 N 9.114803 11.203486 7.625498 0.000000 10 C 1.319912 1.359458 5.741802 9.892428 0.000000 11 C 2.203863 1.320520 5.641902 11.270433 2.087287 12 C 2.435441 3.601309 3.344717 9.965370 3.472422 13 C 3.303308 4.372493 2.957965 9.973664 4.272760 14 C 4.627370 5.866905 2.475140 10.039003 5.723433 15 C 5.746361 6.874847 3.182918 10.375915 6.757499 16 C 4.744598 6.429261 1.302479 8.885835 6.003434 17 C 6.063145 8.060028 2.305037 7.760482 7.381473 18 C 5.260528 7.368934 1.379568 6.862786 6.565679 19 C 8.190509 10.336620 6.483220 1.159634 9.053791 20 C 5.623822 7.852323 2.463277 5.388115 6.850032 21 C 6.506170 8.760162 3.726223 4.831171 7.694562 22 C 7.214872 9.469862 4.871029 3.508438 8.295372 23 C 7.143146 9.352962 5.080211 2.595390 8.126944 24 C 6.345921 8.504593 4.247558 3.510253 7.326772 25 C 5.535454 7.715207 2.868340 4.833080 6.647970 26 C 4.006493 4.281184 4.423661 11.317525 4.601620 27 C 4.350197 4.329978 5.192391 11.495513 4.677910 28 C 5.415350 4.865869 6.543581 12.811283 5.495183 29 C 6.108832 5.333356 7.212177 13.893655 6.176442 30 C 5.870051 5.289918 6.683889 13.756021 6.118634 31 C 4.887224 4.783462 5.352542 12.532877 5.380513 32 H 2.098874 2.150928 6.372580 9.604224 1.080691 33 H 3.231962 2.147882 6.119666 12.209796 3.147003 34 H 3.242353 4.981864 1.940917 8.135420 4.357390 35 H 5.105772 6.107527 3.316849 10.932710 6.143372 36 H 6.933358 8.957798 3.347534 7.717319 8.240918 37 H 6.868990 9.080785 4.065241 5.634841 8.084270 38 H 8.032343 10.272234 5.828227 3.489518 9.083000 39 H 6.610527 8.651814 4.887949 3.492846 7.467463 40 H 5.150267 7.212302 2.524444 5.647089 6.232687 41 H 4.139033 4.397013 4.943517 10.696250 4.476666 42 H 7.045739 6.041361 8.287058 14.896826 6.985846 43 H 6.668357 5.972389 7.441553 14.663973 6.893673 44 H 3.259717 3.972868 4.039778 10.880180 4.124337 45 H 2.514046 4.193963 2.734318 9.117742 3.749474 46 H 5.639140 6.896833 3.003301 9.653020 6.632619 47 H 6.652393 7.873256 3.486028 10.573414 7.727699 48 H 6.077908 6.861590 4.185715 11.333319 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341561 1.553606 0.000000 14 C 4.761325 2.550056 1.564034 0.000000 15 C 5.836563 3.921453 2.559725 1.535478 0.000000 16 C 5.440350 2.967219 2.521454 1.506361 2.487615 17 C 7.216888 4.772993 4.810991 3.917131 4.685149 18 C 6.660106 4.353724 4.258095 3.669367 4.360600 19 C 10.315993 8.894092 8.894544 8.911584 9.277919 20 C 7.360498 5.317579 5.263885 4.932124 5.495785 21 C 8.329511 6.337131 6.494181 6.138180 6.787867 22 C 9.198822 7.409552 7.556973 7.334839 7.902979 23 C 9.200988 7.604541 7.592204 7.529714 7.943141 24 C 8.332405 6.780476 6.574021 6.590288 6.879215 25 C 7.369264 5.594473 5.325781 5.230662 5.568239 26 C 3.217585 2.512078 1.526223 2.538035 3.004593 27 C 3.594276 3.566205 2.532647 3.629440 3.683477 28 C 4.229613 4.701096 3.806254 4.779601 4.687588 29 C 4.541535 5.062629 4.350429 5.133941 5.129487 30 C 4.243711 4.382535 3.848959 4.427871 4.662690 31 C 3.587123 3.107755 2.563078 3.125048 3.627836 32 H 3.130624 4.458666 5.201509 6.632110 7.611725 33 H 1.080526 2.857289 3.530636 4.814853 5.834478 34 H 4.346084 2.647222 1.924673 2.497892 3.087377 35 H 4.881455 2.752507 2.166792 1.092306 2.155051 36 H 8.141615 5.731134 5.870020 4.953893 5.685147 37 H 8.568783 6.484883 6.782014 6.303496 7.067945 38 H 10.027204 8.261971 8.513444 8.264620 8.883909 39 H 8.584664 7.244445 6.919425 7.065958 7.216405 40 H 6.835194 5.128211 4.622196 4.608490 4.788890 41 H 3.891029 3.804665 2.724041 3.871314 3.833893 42 H 5.365172 6.107075 5.433258 6.185860 6.097886 43 H 4.904051 5.065636 4.698154 5.102213 5.376025 44 H 2.740751 1.090565 2.189777 2.811713 4.229964 45 H 3.310525 1.090418 2.180629 2.759267 4.195806 46 H 6.011861 4.217490 2.779041 2.168627 1.091928 47 H 6.795797 4.716810 3.511152 2.172377 1.092462 48 H 5.800211 4.242988 2.824060 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735737 6.614322 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400000 22 C 5.973018 4.411916 3.775579 2.453709 2.420792 23 C 6.316865 5.203216 4.267411 1.435756 2.792727 24 C 5.537980 4.938904 3.764605 2.454500 2.420651 25 C 4.155223 3.756302 2.486661 3.721090 1.399563 26 C 3.866603 6.243148 5.750800 10.267247 6.753479 27 C 4.883227 7.243201 6.559681 10.510779 7.370990 28 C 6.139045 8.536739 7.913695 11.847649 8.752703 29 C 6.585601 8.990672 8.553624 12.890531 9.543803 30 C 5.873362 8.211443 7.955677 12.701656 9.082106 31 C 4.526580 6.845404 6.597961 11.457337 7.748653 32 H 6.796873 7.995184 7.091407 8.860720 7.165864 33 H 5.699451 7.612979 7.191141 11.224644 8.043339 34 H 2.465323 4.208085 3.188208 7.078542 3.782452 35 H 2.119894 4.265967 4.328696 9.791866 5.699091 36 H 3.490292 1.079728 2.208208 6.610732 2.939275 37 H 4.822893 2.753923 2.728914 4.585232 2.160664 38 H 6.860235 5.078123 4.649193 2.674219 3.403876 39 H 6.179573 5.875426 4.633396 2.675619 3.403750 40 H 3.776940 4.022121 2.685670 4.594857 2.150317 41 H 4.905693 7.147528 6.289727 9.754594 6.914148 42 H 7.651012 10.058604 9.631644 13.909733 10.615934 43 H 6.516179 8.768650 8.653610 13.591645 9.855018 44 H 3.360086 5.098211 4.953665 9.792519 6.061735 45 H 2.574943 3.925626 3.505213 8.033366 4.421387 46 H 2.772033 4.808894 4.204779 8.592109 5.104847 47 H 2.697994 4.502208 4.416600 9.465984 5.610568 48 H 3.440246 5.717152 5.413433 10.251449 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413707 2.788629 2.408002 1.386175 0.000000 26 C 8.008940 9.046837 9.004981 7.912145 6.708776 27 C 8.684988 9.588916 9.348307 8.143210 7.066421 28 C 10.068212 10.972493 10.709547 9.484551 8.431863 29 C 10.821547 11.825493 11.689664 10.520334 9.386243 30 C 10.294535 11.398765 11.425331 10.350066 9.126731 31 C 8.937443 10.065872 10.152125 9.127155 7.871678 32 H 7.919854 8.351840 8.078664 7.333070 6.846556 33 H 9.042458 9.998602 10.057659 9.169749 8.123725 34 H 5.100132 5.985499 5.825302 4.715958 3.535683 35 H 6.793243 8.061649 8.386869 7.535401 6.162833 36 H 2.942327 4.261381 5.271735 5.279899 4.280028 37 H 1.084507 2.133701 3.385937 3.872475 3.401230 38 H 2.147358 1.083905 2.156639 3.407115 3.872504 39 H 3.872197 3.407246 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246926 9.035956 8.663357 7.405564 6.430544 42 H 11.899700 12.892583 12.728930 11.540061 10.427768 43 H 11.020189 12.176579 12.286713 11.257989 10.001977 44 H 6.998832 8.151623 8.473064 7.720501 6.495893 45 H 5.339609 6.428702 6.726397 6.025603 4.851403 46 H 6.463735 7.450401 7.320628 6.160176 4.928948 47 H 6.816362 7.973003 8.115218 7.141748 5.825922 48 H 7.845058 8.947110 8.939469 7.825711 6.543570 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394798 2.379030 2.720964 2.393793 1.384208 32 H 5.574484 5.511304 6.296719 7.067101 7.117525 33 H 3.037150 3.513550 3.888559 3.882805 3.446250 34 H 3.197239 3.608346 4.992933 5.876641 5.635546 35 H 2.756847 4.038629 4.997283 5.053594 4.097543 36 H 7.296601 8.318246 9.606656 10.030005 9.206170 37 H 8.305469 9.122028 10.490563 11.129269 10.477982 38 H 10.017955 10.604734 11.989070 12.811820 12.339383 39 H 8.140737 8.187711 9.476467 10.605267 10.576418 40 H 5.904412 6.147447 7.491384 8.494903 8.326442 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404260 2.147047 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747693 3.986241 4.920848 4.979254 4.051844 45 H 3.461144 4.469735 5.690341 6.120146 5.428710 46 H 3.332325 3.678979 4.773066 5.479258 5.251502 47 H 4.011556 4.744176 5.669410 5.993679 5.430007 48 H 2.669582 3.206082 3.958832 4.274838 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419458 0.000000 33 H 2.988452 4.161546 0.000000 34 H 4.435701 4.992920 4.912371 0.000000 35 H 2.821888 7.126032 4.730017 3.499225 0.000000 36 H 7.842641 8.806730 8.543790 5.247736 5.211174 37 H 9.099095 8.376376 9.216768 5.630115 6.805309 38 H 10.992047 9.096553 10.831992 7.005977 8.928822 39 H 9.429537 7.383415 9.446940 5.001380 8.073488 40 H 7.129102 6.497420 7.548124 2.760930 5.623670 41 H 3.366817 5.165704 4.088589 3.167172 4.521383 42 H 3.386801 7.828390 4.644951 6.929804 6.061210 43 H 2.135332 7.911378 3.972704 6.557249 4.570026 44 H 2.816138 5.159377 2.707778 3.629708 2.568553 45 H 4.111729 4.597312 3.801684 2.534805 3.068123 46 H 4.260623 7.379392 6.166121 2.657963 3.061182 47 H 4.436040 8.580405 6.760001 3.902109 2.514659 48 H 3.080696 7.836361 5.637037 3.751651 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727219 2.458531 0.000000 39 H 6.290404 4.956413 4.301632 0.000000 40 H 4.745900 4.297044 4.956069 2.473173 0.000000 41 H 8.223253 8.795574 10.074065 7.347522 5.466888 42 H 11.094014 12.212370 13.883348 11.584412 9.516804 43 H 9.714113 11.119727 13.085305 11.536917 9.243426 44 H 5.988590 7.000910 8.948055 8.245492 6.077271 45 H 4.831456 5.443130 7.240876 6.601171 4.560185 46 H 5.819959 6.901546 8.477863 6.381212 4.040696 47 H 5.394354 7.007784 8.907650 7.552473 5.154263 48 H 6.715033 8.126549 9.938013 8.087127 5.700717 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468556 5.975991 4.531973 0.000000 45 H 4.538888 7.175199 6.084283 1.772637 0.000000 46 H 3.518182 6.439749 6.086293 4.761946 4.406869 47 H 4.912609 6.913858 6.011024 4.912789 4.850450 48 H 3.563292 5.176659 4.579742 4.426488 4.754066 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322642 0.0729779 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5515778609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5091246333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000035 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1747 1611. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2250 205. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000086 0.000001097 0.000000447 2 9 0.000000833 0.000001389 0.000001117 3 9 -0.000000861 0.000000075 -0.000000533 4 8 -0.000000385 -0.000000207 0.000000043 5 7 0.000002686 0.000001299 0.000000211 6 7 0.000001020 -0.000000532 -0.000000374 7 7 0.000000666 -0.000000442 0.000000173 8 7 -0.000000834 0.000000219 0.000000079 9 7 -0.000000273 -0.000002785 -0.000002007 10 6 0.000001297 -0.000002773 0.000000986 11 6 0.000000045 -0.000001029 -0.000000167 12 6 0.000000299 0.000000613 0.000000282 13 6 0.000000273 0.000000769 -0.000000454 14 6 -0.000000092 0.000000429 0.000000807 15 6 -0.000000702 0.000001480 0.000000227 16 6 -0.000000357 0.000000816 0.000000393 17 6 0.000000065 0.000000709 0.000000551 18 6 -0.000000006 0.000000238 -0.000000359 19 6 -0.000000215 -0.000001975 -0.000001132 20 6 -0.000000210 -0.000000689 -0.000000523 21 6 0.000000283 -0.000000311 0.000000297 22 6 0.000000094 -0.000001578 -0.000000717 23 6 -0.000000166 -0.000002003 -0.000001393 24 6 -0.000000507 -0.000001325 -0.000000832 25 6 0.000000020 -0.000001490 -0.000001072 26 6 -0.000000665 0.000000615 0.000000216 27 6 -0.000000497 0.000000267 0.000000117 28 6 -0.000000437 0.000000517 0.000000317 29 6 -0.000000330 0.000001192 -0.000000188 30 6 -0.000000269 0.000001467 0.000000975 31 6 -0.000000106 0.000000977 0.000001108 32 1 0.000001969 -0.000001524 -0.000000007 33 1 0.000001279 0.000000214 0.000000825 34 1 0.000000043 -0.000000611 -0.000000232 35 1 -0.000000361 0.000001343 0.000000574 36 1 0.000000234 0.000000562 0.000000571 37 1 0.000000401 -0.000000338 0.000000092 38 1 0.000000334 -0.000001390 -0.000000567 39 1 -0.000000747 -0.000001923 -0.000001521 40 1 -0.000000613 -0.000000721 -0.000000673 41 1 -0.000000647 0.000000089 -0.000000401 42 1 -0.000000538 0.000001290 0.000000452 43 1 0.000000032 0.000001818 0.000000979 44 1 0.000000961 0.000000549 0.000001136 45 1 0.000001063 0.000000209 0.000000355 46 1 -0.000001524 0.000000792 -0.000000353 47 1 -0.000001386 0.000001391 0.000000276 48 1 -0.000001257 0.000001223 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002785 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001145 RMS 0.000000248 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= -7.34D-10 DEPred=-6.40D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00000 0.00196 0.00387 0.00421 0.00617 Eigenvalues --- 0.00846 0.00865 0.00909 0.01255 0.01481 Eigenvalues --- 0.01657 0.01782 0.01882 0.01926 0.01973 Eigenvalues --- 0.02007 0.02115 0.02143 0.02161 0.02174 Eigenvalues --- 0.02198 0.02215 0.02229 0.02240 0.02268 Eigenvalues --- 0.02276 0.02328 0.02489 0.02573 0.02701 Eigenvalues --- 0.02805 0.03339 0.03638 0.04405 0.04652 Eigenvalues --- 0.04700 0.05048 0.05331 0.05397 0.05556 Eigenvalues --- 0.05675 0.05978 0.06343 0.07006 0.07248 Eigenvalues --- 0.07738 0.08142 0.08686 0.09047 0.11392 Eigenvalues --- 0.11943 0.13044 0.14294 0.14452 0.14728 Eigenvalues --- 0.15128 0.15527 0.15801 0.15850 0.15932 Eigenvalues --- 0.16009 0.16045 0.16088 0.16189 0.17074 Eigenvalues --- 0.17538 0.18557 0.19293 0.20039 0.20157 Eigenvalues --- 0.20638 0.21544 0.22144 0.22377 0.22616 Eigenvalues --- 0.22732 0.23140 0.23784 0.24080 0.24539 Eigenvalues --- 0.24941 0.25204 0.25922 0.26717 0.27762 Eigenvalues --- 0.28529 0.29057 0.29507 0.30145 0.30742 Eigenvalues --- 0.31548 0.32574 0.33671 0.34034 0.34282 Eigenvalues --- 0.34537 0.34666 0.34931 0.35296 0.35346 Eigenvalues --- 0.35426 0.35501 0.35579 0.35612 0.35659 Eigenvalues --- 0.35811 0.35934 0.36026 0.36394 0.36634 Eigenvalues --- 0.37574 0.38663 0.39202 0.39617 0.40798 Eigenvalues --- 0.42428 0.43028 0.43681 0.44622 0.45333 Eigenvalues --- 0.45588 0.45696 0.46751 0.47318 0.47508 Eigenvalues --- 0.48132 0.49087 0.49253 0.49702 0.50777 Eigenvalues --- 0.51790 0.53322 0.53920 0.55235 0.58065 Eigenvalues --- 0.62228 0.64328 1.25041 Eigenvalue 1 is 7.23D-08 Eigenvector: D18 D19 D17 D15 D16 1 0.31924 0.31451 0.24075 0.20203 0.19730 D91 D89 D93 D105 D106 1 -0.19577 -0.18033 0.17798 0.17415 0.13447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-3.13501919D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14377 0.01867 0.16549 0.00157 0.67050 Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.882290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991775 7.925927 6.672861 2 9 0 -2.016729 10.808390 2.836439 3 9 0 2.401819 9.484276 -0.008836 4 8 0 1.073540 8.395156 4.459966 5 7 0 1.118812 11.162702 5.088458 6 7 0 2.141150 10.899661 5.933406 7 7 0 2.716640 12.529597 4.474720 8 7 0 -0.509370 7.358206 6.484850 9 7 0 3.786697 4.284920 11.984571 10 6 0 3.070486 11.743845 5.526155 11 6 0 1.482723 12.129584 4.227306 12 6 0 -0.105862 10.394573 5.141461 13 6 0 -0.065424 9.168549 4.188084 14 6 0 -1.363910 8.315531 4.368346 15 6 0 -1.368320 7.099386 3.430975 16 6 0 -1.496651 7.856798 5.797005 17 6 0 -2.208061 7.236912 8.038208 18 6 0 -0.889399 7.009055 7.764254 19 6 0 2.996938 4.748109 11.272893 20 6 0 0.111137 6.432785 8.681734 21 6 0 -0.107160 6.404058 10.064311 22 6 0 0.833380 5.849659 10.917480 23 6 0 2.017889 5.320652 10.392519 24 6 0 2.251805 5.352557 9.013692 25 6 0 1.302024 5.905760 8.169085 26 6 0 0.056814 9.654377 2.746424 27 6 0 1.182305 9.332433 1.990217 28 6 0 1.304641 9.809509 0.695282 29 6 0 0.340828 10.608803 0.103131 30 6 0 -0.787649 10.936481 0.846338 31 6 0 -0.908125 10.458282 2.139723 32 1 0 4.036008 11.799198 6.008439 33 1 0 0.825738 12.505556 3.456235 34 1 0 0.919308 7.960245 5.317100 35 1 0 -2.220489 8.950642 4.131617 36 1 0 -2.756260 7.023387 8.943579 37 1 0 -1.010063 6.833123 10.484818 38 1 0 0.659243 5.832763 11.987173 39 1 0 3.171019 4.943656 8.610116 40 1 0 1.477341 5.927324 7.100007 41 1 0 1.958692 8.715586 2.422245 42 1 0 0.471854 10.964834 -0.911423 43 1 0 -1.573586 11.558444 0.434891 44 1 0 -0.944839 11.045761 4.893663 45 1 0 -0.215933 10.058764 6.173027 46 1 0 -0.485727 6.482530 3.612145 47 1 0 -2.261929 6.493578 3.598107 48 1 0 -1.360934 7.421080 2.387159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652297 4.243736 4.787556 0.000000 5 N 5.466623 3.876692 5.517756 2.838373 0.000000 6 N 5.978027 5.185315 6.114041 3.095701 1.352148 7 N 7.655821 5.296347 5.429122 4.449000 2.190464 8 N 2.553427 5.242786 7.427191 2.771467 4.367502 9 N 9.349807 12.646095 13.145075 8.993050 10.098409 10 C 7.255510 5.830042 6.015720 4.042062 2.082867 11 C 6.608525 3.990768 5.078120 3.763976 1.344944 12 C 4.094862 3.022545 5.800230 2.419317 1.446602 13 C 4.035065 2.885067 4.878639 1.403316 2.487917 14 C 2.848249 2.997875 5.891215 2.440471 3.845627 15 C 3.718683 3.811905 5.633290 2.949665 5.044166 16 C 1.734156 4.212757 7.180149 2.946758 4.274539 17 C 1.718466 6.312723 9.542356 4.991418 5.931352 18 C 2.540035 6.323700 8.796577 4.085674 5.333439 19 C 8.192894 11.534193 12.250015 7.963441 9.106130 20 C 3.986616 7.605340 9.491303 4.753993 6.024878 21 C 4.705213 8.676793 10.828251 6.063598 6.993341 22 C 6.079432 9.900270 11.621309 6.945266 7.892236 23 C 6.761660 10.172893 11.210324 6.748300 7.941722 24 C 6.292603 9.281430 9.924698 5.601977 7.102740 25 C 4.975588 7.967874 8.994094 4.472904 6.095840 26 C 5.262921 2.374748 3.622077 2.357031 2.981276 27 C 6.428713 3.623308 2.346590 2.643856 3.599029 28 C 7.598586 4.076005 1.343636 4.028231 4.600615 29 C 7.839988 3.615091 2.350486 4.941570 5.075978 30 C 6.918813 2.342551 3.607344 4.793815 4.656323 31 C 5.594976 1.355356 4.064570 3.683343 3.646878 32 H 8.051920 6.904991 6.651093 4.770900 3.124344 33 H 6.774444 3.368106 4.859926 4.238428 2.133847 34 H 4.139545 4.783923 5.734641 0.973455 3.216801 35 H 2.846548 2.273815 6.228472 3.356636 4.118214 36 H 2.454833 7.222902 10.621087 6.054082 6.856534 37 H 4.433105 8.678353 11.348406 6.563550 7.238650 38 H 6.778878 10.754238 12.659951 7.962183 8.729933 39 H 7.115261 9.728473 9.772166 5.791029 7.435735 40 H 4.914252 7.362835 8.002638 3.636354 5.619970 41 H 6.572550 4.511691 2.587934 2.244655 3.715167 42 H 8.874291 4.501554 2.594510 5.984738 6.037903 43 H 7.356541 2.554680 4.505875 5.763236 5.390853 44 H 4.133867 2.331837 6.137822 3.359710 2.076120 45 H 3.536117 3.864922 6.737811 2.713837 2.043652 46 H 4.210897 4.653897 5.519050 2.609263 5.163144 47 H 3.469641 4.388379 6.610965 3.934991 5.954097 48 H 4.613215 3.479337 4.914864 3.342456 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261779 0.000000 8 N 4.457718 6.418025 0.000000 9 N 9.114780 11.203463 7.625497 0.000000 10 C 1.319910 1.359459 5.741801 9.892404 0.000000 11 C 2.203863 1.320521 5.641896 11.270413 2.087293 12 C 2.435438 3.601304 3.344703 9.965342 3.472421 13 C 3.303311 4.372492 2.957966 9.973659 4.272764 14 C 4.627374 5.866904 2.475137 10.038997 5.723436 15 C 5.746358 6.874845 3.182914 10.375906 6.757497 16 C 4.744599 6.429254 1.302478 8.885835 6.003434 17 C 6.063131 8.060003 2.305034 7.760487 7.381457 18 C 5.260518 7.368917 1.379566 6.862788 6.565669 19 C 8.190488 10.336599 6.483221 1.159633 9.053769 20 C 5.623811 7.852308 2.463276 5.388117 6.850021 21 C 6.506130 8.760115 3.726220 4.831176 7.694519 22 C 7.214830 9.469815 4.871026 3.508444 8.295327 23 C 7.143124 9.352940 5.080210 2.595391 8.126922 24 C 6.345925 8.504601 4.247559 3.510251 7.326780 25 C 5.535471 7.715225 2.868343 4.833079 6.647990 26 C 4.006500 4.281188 4.423663 11.317528 4.601629 27 C 4.350209 4.329988 5.192404 11.495536 4.677925 28 C 5.415359 4.865878 6.543594 12.811312 5.495197 29 C 6.108835 5.333360 7.212182 13.893672 6.176450 30 C 5.870049 5.289916 6.683884 13.756021 6.118637 31 C 4.887221 4.783459 5.352533 12.532869 5.380515 32 H 2.098876 2.150932 6.372585 9.604202 1.080692 33 H 3.231963 2.147883 6.119660 12.209777 3.147009 34 H 3.242360 4.981866 1.940930 8.135423 4.357395 35 H 5.105783 6.107527 3.316849 10.932709 6.143381 36 H 6.933345 8.957772 3.347532 7.717327 8.240902 37 H 6.868932 9.080716 4.065236 5.634848 8.084207 38 H 8.032285 10.272168 5.828223 3.489526 9.082937 39 H 6.610552 8.651847 4.887951 3.492840 7.467495 40 H 5.150315 7.212351 2.524453 5.647086 6.232739 41 H 4.139049 4.397024 4.943538 10.696283 4.476683 42 H 7.045742 6.041364 8.287064 14.896849 6.985854 43 H 6.668352 5.972386 7.441542 14.663965 6.893674 44 H 3.259715 3.972872 4.039749 10.880137 4.124342 45 H 2.514034 4.193954 2.734292 9.117695 3.749465 46 H 5.639130 6.896826 3.003299 9.653010 6.632610 47 H 6.652390 7.873254 3.486019 10.573401 7.727698 48 H 6.077909 6.861593 4.185712 11.333310 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341561 1.553608 0.000000 14 C 4.761325 2.550060 1.564033 0.000000 15 C 5.836564 3.921456 2.559724 1.535478 0.000000 16 C 5.440342 2.967210 2.521453 1.506360 2.487617 17 C 7.216862 4.772967 4.810984 3.917129 4.685155 18 C 6.660089 4.353701 4.258091 3.669364 4.360600 19 C 10.315974 8.894065 8.894541 8.911580 9.277912 20 C 7.360482 5.317555 5.263883 4.932120 5.495782 21 C 8.329466 6.337087 6.494166 6.138173 6.787868 22 C 9.198779 7.409509 7.556960 7.334832 7.902978 23 C 9.200968 7.604512 7.592201 7.529709 7.943135 24 C 8.332411 6.780465 6.574027 6.590285 6.879204 25 C 7.369278 5.594470 5.325793 5.230662 5.568228 26 C 3.217589 2.512082 1.526222 2.538030 3.004596 27 C 3.594284 3.566210 2.532648 3.629435 3.683473 28 C 4.229617 4.701098 3.806255 4.779596 4.687590 29 C 4.541533 5.062627 4.350428 5.133936 5.129498 30 C 4.243704 4.382530 3.848956 4.427866 4.662706 31 C 3.587118 3.107751 2.563073 3.125042 3.627850 32 H 3.130631 4.458667 5.201514 6.632116 7.611722 33 H 1.080525 2.857291 3.530636 4.814854 5.834484 34 H 4.346087 2.647220 1.924674 2.497889 3.087359 35 H 4.881456 2.752521 2.166790 1.092306 2.155050 36 H 8.141588 5.731109 5.870012 4.953890 5.685152 37 H 8.568718 6.484826 6.781991 6.303488 7.067952 38 H 10.027144 8.261918 8.513424 8.264612 8.883911 39 H 8.584692 7.244448 6.919440 7.065957 7.216389 40 H 6.835238 5.128231 4.622224 4.608494 4.788874 41 H 3.891038 3.804671 2.724043 3.871310 3.833881 42 H 5.365169 6.107074 5.433257 6.185855 6.097897 43 H 4.904043 5.065629 4.698149 5.102207 5.376044 44 H 2.740759 1.090564 2.189780 2.811714 4.229973 45 H 3.310522 1.090419 2.180627 2.759273 4.195803 46 H 6.011859 4.217486 2.779039 2.168626 1.091927 47 H 6.795798 4.716813 3.511150 2.172376 1.092462 48 H 5.800219 4.242999 2.824062 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431739 0.000000 18 C 2.226543 1.365956 0.000000 19 C 7.735738 6.614328 5.703160 0.000000 20 C 3.596450 2.537601 1.474764 4.228485 0.000000 21 C 4.717102 3.035214 2.503634 3.719981 1.400000 22 C 5.973016 4.411920 3.775579 2.453714 2.420792 23 C 6.316865 5.203218 4.267412 1.435758 2.792728 24 C 5.537980 4.938903 3.764604 2.454500 2.420651 25 C 4.155225 3.756300 2.486661 3.721090 1.399563 26 C 3.866598 6.243138 5.750797 10.267252 6.753481 27 C 4.883230 7.243203 6.559691 10.510803 7.371008 28 C 6.139046 8.536738 7.913705 11.847679 8.752721 29 C 6.585595 8.990659 8.553623 12.890549 9.543811 30 C 5.873349 8.211417 7.955664 12.701657 9.082099 31 C 4.526565 6.845377 6.597945 11.457330 7.748641 32 H 6.796877 7.995174 7.091403 8.860700 7.165858 33 H 5.699442 7.612951 7.191123 11.224627 8.043323 34 H 2.465333 4.208096 3.188220 7.078547 3.782464 35 H 2.119894 4.265967 4.328696 9.791866 5.699091 36 H 3.490289 1.079728 2.208208 6.610740 2.939275 37 H 4.822890 2.753932 2.728915 4.585238 2.160665 38 H 6.860232 5.078129 4.649193 2.674226 3.403877 39 H 6.179574 5.875423 4.633396 2.675616 3.403750 40 H 3.776945 4.022117 2.685671 4.594856 2.150317 41 H 4.905702 7.147541 6.289748 9.754630 6.914177 42 H 7.651006 10.058591 9.631645 13.909755 10.615943 43 H 6.516161 8.768616 8.653589 13.591638 9.855003 44 H 3.360060 5.098159 4.953621 9.792477 6.061692 45 H 2.574934 3.925598 3.505180 8.033320 4.421347 46 H 2.772037 4.808904 4.204782 8.592102 5.104845 47 H 2.697994 4.502215 4.416598 9.465974 5.610561 48 H 3.440249 5.717158 5.413434 10.251443 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407762 1.399462 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413707 2.788628 2.408002 1.386174 0.000000 26 C 8.008928 9.046827 9.004985 7.912161 6.708795 27 C 8.684993 9.588925 9.348329 8.143245 7.066458 28 C 10.068217 10.972503 10.709573 9.484592 8.431903 29 C 10.821539 11.825490 11.689679 10.520364 9.386274 30 C 10.294511 11.398745 11.425329 10.350080 9.126747 31 C 8.937415 10.065847 10.152116 9.127160 7.871686 32 H 7.919816 8.351798 8.078646 7.333083 6.846581 33 H 9.042414 9.998560 10.057639 9.169754 8.123738 34 H 5.100134 5.985500 5.825307 4.715971 3.535703 35 H 6.793240 8.061646 8.386868 7.535402 6.162836 36 H 2.942336 4.261389 5.271739 5.279896 4.280024 37 H 1.084508 2.133701 3.385939 3.872476 3.401230 38 H 2.147359 1.083906 2.156640 3.407116 3.872504 39 H 3.872198 3.407246 2.156106 1.083987 2.147858 40 H 3.394852 3.872185 3.391294 2.142975 1.083572 41 H 8.246944 9.035977 8.663391 7.405610 6.430591 42 H 11.899693 12.892582 12.728948 11.540095 10.427801 43 H 11.020156 12.176550 12.286703 11.257996 10.001986 44 H 6.998766 8.151559 8.473019 7.720476 6.495875 45 H 5.339551 6.428643 6.726349 6.025570 4.851379 46 H 6.463739 7.450401 7.320623 6.160165 4.928937 47 H 6.816365 7.973003 8.115209 7.141728 5.825901 48 H 7.845059 8.947108 8.939465 7.825702 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824641 2.428642 1.385082 0.000000 30 C 2.442792 2.786063 2.381294 1.390392 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574494 5.511321 6.296734 7.067111 7.117529 33 H 3.037153 3.513554 3.888558 3.882798 3.446240 34 H 3.197241 3.608354 4.992941 5.876647 5.635547 35 H 2.756830 4.038610 4.997259 5.053568 4.097517 36 H 7.296590 8.318247 9.606654 10.029990 9.206141 37 H 8.305446 9.122021 10.490554 11.129245 10.477943 38 H 10.017939 10.604735 11.989072 12.811808 12.339353 39 H 8.140765 8.187760 9.476523 10.605314 10.576448 40 H 5.904448 6.147501 7.491441 8.494951 8.326476 41 H 2.145591 1.081631 2.146357 3.402947 3.867589 42 H 3.907608 3.404261 2.147048 1.083164 2.162608 43 H 3.409818 3.868992 3.377983 2.162606 1.083431 44 H 2.747707 3.986256 4.920862 4.979264 4.051850 45 H 3.461145 4.469735 5.690340 6.120145 5.428707 46 H 3.332332 3.678985 4.773080 5.479280 5.251526 47 H 4.011556 4.744171 5.669410 5.993687 5.430021 48 H 2.669587 3.206072 3.958829 4.274852 3.880828 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988447 4.161553 0.000000 34 H 4.435699 4.992928 4.912375 0.000000 35 H 2.821865 7.126043 4.730017 3.499226 0.000000 36 H 7.842612 8.806720 8.543760 5.247747 5.211174 37 H 9.099054 8.376318 9.216704 5.630114 6.805304 38 H 10.992013 9.096491 10.831934 7.005975 8.928818 39 H 9.429556 7.383453 9.446966 5.001397 8.073491 40 H 7.129127 6.497477 7.548166 2.760965 5.623677 41 H 3.366816 5.165723 4.088593 3.167183 4.521367 42 H 3.386802 7.828400 4.644943 6.929810 6.061183 43 H 2.135332 7.911380 3.972694 6.557249 4.570000 44 H 2.816144 5.159382 2.707793 3.629704 2.568564 45 H 4.111726 4.597304 3.801688 2.534791 3.068149 46 H 4.260641 7.379382 6.166125 2.657939 3.061181 47 H 4.436051 8.580403 6.760007 3.902091 2.514660 48 H 3.080723 7.836362 5.637052 3.751634 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336840 0.000000 38 H 4.727232 2.458532 0.000000 39 H 6.290399 4.956414 4.301632 0.000000 40 H 4.745892 4.297045 4.956069 2.473172 0.000000 41 H 8.223266 8.795581 10.074080 7.347581 5.466952 42 H 11.093998 12.212347 13.883337 11.584463 9.516855 43 H 9.714073 11.119678 13.085265 11.536940 9.243454 44 H 5.988535 7.000827 8.947978 8.245483 6.077278 45 H 4.831432 5.443063 7.240809 6.601149 4.560183 46 H 5.819968 6.901556 8.477868 6.381194 4.040677 47 H 5.394361 7.007798 8.907657 7.552444 5.154229 48 H 6.715038 8.126554 9.938015 8.087115 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950596 2.519674 0.000000 44 H 4.468570 5.976001 4.531977 0.000000 45 H 4.538886 7.175197 6.084280 1.772636 0.000000 46 H 3.518180 6.439774 6.086319 4.761948 4.406853 47 H 4.912597 6.913868 6.011041 4.912796 4.850450 48 H 3.563270 5.176673 4.579776 4.426512 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729779 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5522171822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5097639621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3657 3654. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3672 3671. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 0.000001107 0.000001199 2 9 0.000000387 0.000001839 0.000000961 3 9 -0.000000189 0.000000256 -0.000000297 4 8 0.000000310 -0.000000547 0.000000395 5 7 0.000001157 -0.000000672 0.000000086 6 7 0.000000538 -0.000002126 0.000001444 7 7 0.000002387 0.000000478 -0.000000634 8 7 0.000000397 0.000000349 -0.000000730 9 7 0.000001087 -0.000003667 -0.000000723 10 6 -0.000000303 -0.000000806 -0.000001762 11 6 0.000003227 -0.000000176 0.000001048 12 6 -0.000000411 -0.000000796 0.000001599 13 6 0.000000619 0.000000545 -0.000000216 14 6 -0.000001527 0.000001852 0.000000201 15 6 -0.000000971 0.000001358 0.000000099 16 6 -0.000000199 0.000000317 -0.000000169 17 6 -0.000001037 0.000000224 0.000000699 18 6 -0.000000473 0.000000085 -0.000000063 19 6 -0.000002605 -0.000000334 -0.000002913 20 6 0.000000070 -0.000000511 -0.000000326 21 6 0.000000211 -0.000000407 0.000000440 22 6 0.000001034 -0.000001817 -0.000000089 23 6 -0.000000523 -0.000002165 -0.000000428 24 6 0.000000092 -0.000002494 -0.000000853 25 6 -0.000000364 -0.000000572 -0.000001643 26 6 -0.000000318 0.000001524 0.000001323 27 6 -0.000000421 0.000000636 -0.000000131 28 6 -0.000001741 0.000000484 -0.000000280 29 6 -0.000000682 0.000001001 0.000000857 30 6 0.000000239 0.000001214 0.000000530 31 6 0.000000311 0.000000806 0.000000136 32 1 0.000001019 -0.000001591 -0.000000371 33 1 0.000001169 0.000000174 0.000000883 34 1 0.000000056 -0.000000026 -0.000000836 35 1 -0.000000045 0.000000728 0.000001076 36 1 0.000000361 0.000000694 0.000000776 37 1 0.000000546 -0.000000571 -0.000000155 38 1 0.000000269 -0.000001656 -0.000001066 39 1 -0.000000719 -0.000001543 -0.000001535 40 1 -0.000000660 -0.000000552 -0.000000705 41 1 -0.000000466 -0.000000227 -0.000000359 42 1 -0.000000666 0.000001208 0.000000575 43 1 0.000000253 0.000001791 0.000001014 44 1 0.000001225 0.000000805 0.000000740 45 1 0.000000777 0.000000394 -0.000000124 46 1 -0.000001197 0.000000525 -0.000000232 47 1 -0.000001344 0.000001514 0.000000144 48 1 -0.000001337 0.000001344 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 RMS 0.000001049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001993 RMS 0.000000427 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 4.55D-12 DEPred=-6.88D-11 R=-6.61D-02 Trust test=-6.61D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00200 0.00373 0.00389 0.00604 Eigenvalues --- 0.00839 0.00957 0.01263 0.01362 0.01528 Eigenvalues --- 0.01635 0.01749 0.01878 0.01973 0.02001 Eigenvalues --- 0.02023 0.02070 0.02142 0.02151 0.02170 Eigenvalues --- 0.02207 0.02222 0.02224 0.02242 0.02265 Eigenvalues --- 0.02289 0.02354 0.02487 0.02584 0.02688 Eigenvalues --- 0.02745 0.03053 0.03507 0.03866 0.04582 Eigenvalues --- 0.04882 0.04952 0.05387 0.05511 0.05612 Eigenvalues --- 0.05742 0.05948 0.06508 0.06925 0.07131 Eigenvalues --- 0.07531 0.08224 0.08851 0.09352 0.11723 Eigenvalues --- 0.12613 0.13728 0.14270 0.14477 0.14793 Eigenvalues --- 0.15371 0.15567 0.15791 0.15885 0.15957 Eigenvalues --- 0.16011 0.16021 0.16078 0.16606 0.16909 Eigenvalues --- 0.17825 0.18049 0.19108 0.19699 0.20626 Eigenvalues --- 0.21716 0.22003 0.22084 0.22441 0.22665 Eigenvalues --- 0.23086 0.23339 0.24152 0.24549 0.24844 Eigenvalues --- 0.25070 0.25606 0.26734 0.27112 0.28121 Eigenvalues --- 0.28622 0.29077 0.29790 0.30138 0.30967 Eigenvalues --- 0.31594 0.33011 0.33553 0.34128 0.34193 Eigenvalues --- 0.34524 0.34689 0.34935 0.35276 0.35440 Eigenvalues --- 0.35495 0.35515 0.35581 0.35598 0.35649 Eigenvalues --- 0.35910 0.35960 0.36257 0.36713 0.37195 Eigenvalues --- 0.37286 0.39072 0.39361 0.40550 0.41371 Eigenvalues --- 0.42590 0.42932 0.43754 0.43965 0.45667 Eigenvalues --- 0.46021 0.46198 0.46875 0.47511 0.47918 Eigenvalues --- 0.48198 0.48531 0.49540 0.49750 0.51377 Eigenvalues --- 0.51871 0.53384 0.54148 0.55137 0.59399 Eigenvalues --- 0.62434 0.65154 1.26264 Eigenvalue 1 is 8.26D-07 Eigenvector: D16 D15 D37 D38 D34 1 -0.31617 -0.30420 0.20021 0.19859 0.19806 D35 D36 D33 D13 D19 1 0.19644 0.18792 0.18577 -0.18274 -0.17357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-8.52192561D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13147 0.22250 0.05223 0.60019 -0.00639 Iteration 1 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56125 R4 2.53910 0.00000 0.00000 0.00001 0.00001 2.53912 R5 2.65188 0.00000 0.00000 0.00002 0.00002 2.65190 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00002 0.00002 2.73370 R10 2.49427 0.00000 0.00000 -0.00001 0.00000 2.49426 R11 2.56901 0.00000 0.00000 0.00001 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 -0.00001 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 -0.00001 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00001 0.00002 2.95561 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00001 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25783 A6 1.78762 0.00000 0.00000 -0.00002 -0.00001 1.78760 A7 1.78548 0.00000 0.00000 -0.00001 -0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00980 0.00000 0.00000 0.00001 0.00002 2.00982 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15087 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85841 A18 1.93029 0.00000 0.00000 -0.00002 -0.00002 1.93027 A19 1.91785 0.00000 0.00000 0.00002 0.00003 1.91788 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91470 A22 1.92935 0.00000 0.00000 -0.00001 0.00000 1.92934 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 -0.00001 0.00000 -0.00001 1.91565 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00001 1.92728 A27 1.94335 0.00000 0.00000 -0.00001 -0.00001 1.94334 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 -0.00001 -0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00001 0.00002 1.92180 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92640 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 -0.00001 -0.00001 1.89129 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 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2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00001 2.09459 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 -0.00001 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 -0.00001 2.06263 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 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-0.02361 0.00000 0.00001 0.00003 0.00004 -0.02357 D106 3.10728 0.00000 0.00001 0.00003 0.00004 3.10732 D107 -3.13278 0.00000 0.00001 0.00001 0.00002 -3.13276 D108 -0.00189 0.00000 0.00000 0.00002 0.00002 -0.00187 D109 3.13981 0.00000 -0.00002 0.00002 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 -0.00001 0.00001 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00002 -3.13459 D113 -3.14077 0.00000 0.00002 -0.00001 0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 -0.00001 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14010 0.00000 0.00000 -0.00001 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.948923D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991803 7.925875 6.672846 2 9 0 -2.016678 10.808480 2.836445 3 9 0 2.401830 9.484209 -0.008820 4 8 0 1.073523 8.395136 4.459979 5 7 0 1.118795 11.162687 5.088500 6 7 0 2.141133 10.899594 5.933438 7 7 0 2.716640 12.529576 4.474792 8 7 0 -0.509392 7.358175 6.484826 9 7 0 3.786748 4.285047 11.984577 10 6 0 3.070473 11.743775 5.526198 11 6 0 1.482720 12.129579 4.227366 12 6 0 -0.105895 10.394566 5.141471 13 6 0 -0.065439 9.168548 4.188093 14 6 0 -1.363939 8.315531 4.368338 15 6 0 -1.368348 7.099408 3.430940 16 6 0 -1.496676 7.856767 5.796987 17 6 0 -2.208071 7.236888 8.038199 18 6 0 -0.889410 7.009028 7.764235 19 6 0 2.996993 4.748198 11.272865 20 6 0 0.111141 6.432778 8.681717 21 6 0 -0.107134 6.404088 10.064303 22 6 0 0.833423 5.849713 10.917471 23 6 0 2.017918 5.320691 10.392497 24 6 0 2.251815 5.352549 9.013667 25 6 0 1.302023 5.905737 8.169060 26 6 0 0.056823 9.654394 2.746440 27 6 0 1.182310 9.332422 1.990235 28 6 0 1.304653 9.809480 0.695295 29 6 0 0.340853 10.608781 0.103128 30 6 0 -0.787609 10.936498 0.846339 31 6 0 -0.908093 10.458324 2.139731 32 1 0 4.035993 11.799115 6.008488 33 1 0 0.825732 12.505596 3.456323 34 1 0 0.919272 7.960188 5.317088 35 1 0 -2.220524 8.950636 4.131627 36 1 0 -2.756250 7.023377 8.943585 37 1 0 -1.010026 6.833164 10.484817 38 1 0 0.659303 5.832849 11.987166 39 1 0 3.171025 4.943644 8.610086 40 1 0 1.477321 5.927273 7.099980 41 1 0 1.958684 8.715558 2.422264 42 1 0 0.471876 10.964794 -0.911431 43 1 0 -1.573531 11.558475 0.434886 44 1 0 -0.944837 11.045771 4.893612 45 1 0 -0.216038 10.058782 6.173037 46 1 0 -0.485754 6.482539 3.612080 47 1 0 -2.261955 6.493598 3.598064 48 1 0 -1.360979 7.421124 2.387131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896760 0.000000 3 F 8.727218 5.419635 0.000000 4 O 4.652296 4.243752 4.787551 0.000000 5 N 5.466637 3.876649 5.517802 2.838385 0.000000 6 N 5.978024 5.185274 6.114059 3.095672 1.352151 7 N 7.655836 5.296286 5.429194 4.449005 2.190464 8 N 2.553429 5.242824 7.427158 2.771446 4.367497 9 N 9.349805 12.646076 13.144994 8.992997 10.098306 10 C 7.255505 5.829979 6.015742 4.042031 2.082856 11 C 6.608545 3.990709 5.078191 3.763990 1.344944 12 C 4.094876 3.022509 5.800253 2.419334 1.446611 13 C 4.035076 2.885076 4.878642 1.403326 2.487917 14 C 2.848251 2.997926 5.891208 2.440482 3.845634 15 C 3.718684 3.811951 5.633246 2.949672 5.044168 16 C 1.734160 4.212816 7.180133 2.946753 4.274547 17 C 1.718466 6.312776 9.542335 4.991399 5.931329 18 C 2.540038 6.323739 8.796543 4.085647 5.333416 19 C 8.192892 11.534171 12.249916 7.963373 9.106023 20 C 3.986622 7.605365 9.491255 4.753956 6.024833 21 C 4.705224 8.676806 10.828198 6.063554 6.993267 22 C 6.079444 9.900274 11.621243 6.945216 7.892150 23 C 6.761664 10.172892 11.210249 6.748250 7.941645 24 C 6.292612 9.281448 9.924635 5.601944 7.102701 25 C 4.975596 7.967901 8.994040 4.472874 6.095814 26 C 5.262942 2.374746 3.622083 2.357037 2.981271 27 C 6.428720 3.623306 2.346591 2.643856 3.599049 28 C 7.598592 4.075998 1.343644 4.028229 4.600648 29 C 7.840010 3.615087 2.350494 4.941576 5.076016 30 C 6.918851 2.342545 3.607348 4.793821 4.656337 31 C 5.595023 1.355353 4.064574 3.683353 3.646867 32 H 8.051912 6.904929 6.651111 4.770868 3.124333 33 H 6.774470 3.368047 4.860050 4.238468 2.133845 34 H 4.139536 4.783948 5.734625 0.973453 3.216840 35 H 2.846542 2.273903 6.228495 3.356656 4.118231 36 H 2.454841 7.222959 10.621066 6.054058 6.856497 37 H 4.433123 8.678368 11.348357 6.563506 7.238569 38 H 6.778889 10.754231 12.659878 7.962125 8.729828 39 H 7.115268 9.728489 9.772100 5.791002 7.435705 40 H 4.914257 7.362876 8.002596 3.636345 5.619978 41 H 6.572547 4.511693 2.587928 2.244652 3.715195 42 H 8.874309 4.501545 2.594524 5.984744 6.037950 43 H 7.356590 2.554673 4.505880 5.763244 5.390862 44 H 4.133944 2.331756 6.137793 3.359714 2.076109 45 H 3.536095 3.864867 6.737858 2.713900 2.043675 46 H 4.210912 4.653934 5.518975 2.609273 5.163156 47 H 3.469636 4.388443 6.610920 3.934992 5.954097 48 H 4.613210 3.479368 4.914838 3.342483 5.238890 6 7 8 9 10 6 N 0.000000 7 N 2.261790 0.000000 8 N 4.457686 6.418014 0.000000 9 N 9.114635 11.203315 7.625496 0.000000 10 C 1.319908 1.359462 5.741767 9.892236 0.000000 11 C 2.203872 1.320520 5.641891 11.270295 2.087287 12 C 2.435447 3.601310 3.344709 9.965289 3.472419 13 C 3.303288 4.372490 2.957960 9.973619 4.272735 14 C 4.627359 5.866910 2.475137 10.038997 5.723417 15 C 5.746336 6.874844 3.182921 10.375950 6.757469 16 C 4.744584 6.429259 1.302477 8.885833 6.003416 17 C 6.063087 8.059975 2.305036 7.760485 7.381409 18 C 5.260467 7.368886 1.379567 6.862785 6.565616 19 C 8.190339 10.336452 6.483211 1.159636 9.053600 20 C 5.623731 7.852247 2.463280 5.388109 6.849937 21 C 6.506023 8.760019 3.726225 4.831159 7.694403 22 C 7.214707 9.469699 4.871031 3.508422 8.295190 23 C 7.143008 9.352833 5.080210 2.595387 8.126792 24 C 6.345846 8.504537 4.247567 3.510255 7.326691 25 C 5.535406 7.715180 2.868352 4.833080 6.647919 26 C 4.006474 4.281180 4.423658 11.317482 4.601593 27 C 4.350198 4.330010 5.192384 11.495475 4.677908 28 C 5.415366 4.865925 6.543571 12.811246 5.495202 29 C 6.108854 5.333410 7.212171 13.893618 6.176466 30 C 5.870048 5.289927 6.683886 13.755976 6.118625 31 C 4.887199 4.783438 5.352545 12.532831 5.380477 32 H 2.098872 2.150927 6.372548 9.604009 1.080692 33 H 3.231969 2.147880 6.119668 12.209675 3.147002 34 H 3.242367 4.981897 1.940904 8.135385 4.357399 35 H 5.105783 6.107549 3.316844 10.932696 6.143379 36 H 6.933283 8.957727 3.347530 7.717312 8.240837 37 H 6.868821 9.080614 4.065242 5.634823 8.084087 38 H 8.032145 10.272027 5.828225 3.489500 9.082780 39 H 6.610481 8.651791 4.887960 3.492857 7.467413 40 H 5.150286 7.212345 2.524464 5.647092 6.232705 41 H 4.139040 4.397056 4.943511 10.696218 4.476671 42 H 7.045772 6.041432 8.287050 14.896792 6.985885 43 H 6.668353 5.972390 7.441551 14.663925 6.893662 44 H 3.259726 3.972845 4.039794 10.880122 4.124328 45 H 2.514087 4.193979 2.734327 9.117692 3.749501 46 H 5.639115 6.896829 3.003326 9.653080 6.632587 47 H 6.652366 7.873252 3.486024 10.573462 7.727668 48 H 6.077897 6.861602 4.185721 11.333359 6.940952 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341563 1.553604 0.000000 14 C 4.761334 2.550058 1.564042 0.000000 15 C 5.836567 3.921450 2.559726 1.535477 0.000000 16 C 5.440353 2.967220 2.521457 1.506360 2.487617 17 C 7.216842 4.772955 4.810976 3.917131 4.685176 18 C 6.660066 4.353693 4.258079 3.669365 4.360619 19 C 10.315855 8.894007 8.894491 8.911570 9.277940 20 C 7.360436 5.317537 5.263864 4.932125 5.495811 21 C 8.329389 6.337049 6.494138 6.138176 6.787904 22 C 9.198685 7.409465 7.556927 7.334835 7.903017 23 C 9.200883 7.604477 7.592168 7.529709 7.943168 24 C 8.332365 6.780459 6.574015 6.590297 6.879239 25 C 7.369248 5.594471 5.325785 5.230674 5.568259 26 C 3.217588 2.512072 1.526223 2.538044 3.004597 27 C 3.594314 3.566218 2.532650 3.629438 3.683454 28 C 4.229669 4.701112 3.806256 4.779592 4.687555 29 C 4.541589 5.062645 4.350435 5.133938 5.129463 30 C 4.243723 4.382532 3.848961 4.427877 4.662690 31 C 3.587102 3.107737 2.563079 3.125067 3.627861 32 H 3.130623 4.458667 5.201487 6.632097 7.611695 33 H 1.080524 2.857290 3.530660 4.814880 5.834509 34 H 4.346124 2.647263 1.924687 2.497888 3.087345 35 H 4.881482 2.752521 2.166809 1.092304 2.155043 36 H 8.141553 5.731087 5.870002 4.953896 5.685184 37 H 8.568634 6.484780 6.781960 6.303489 7.067988 38 H 10.027029 8.261859 8.513382 8.264609 8.883949 39 H 8.584653 7.244449 6.919431 7.065971 7.216424 40 H 6.835242 5.128258 4.622235 4.608514 4.788902 41 H 3.891077 3.804688 2.724047 3.871311 3.833864 42 H 5.365237 6.107095 5.433264 6.185852 6.097853 43 H 4.904054 5.065628 4.698155 5.102221 5.376032 44 H 2.740722 1.090562 2.189763 2.811720 4.229959 45 H 3.310531 1.090417 2.180641 2.759264 4.195808 46 H 6.011866 4.217497 2.779047 2.168638 1.091929 47 H 6.795801 4.716805 3.511151 2.172371 1.092461 48 H 5.800227 4.242992 2.824071 2.173741 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365959 0.000000 19 C 7.735729 6.614328 5.703154 0.000000 20 C 3.596455 2.537608 1.474768 4.228475 0.000000 21 C 4.717107 3.035226 2.503643 3.719973 1.400005 22 C 5.973021 4.411932 3.775588 2.453706 2.420796 23 C 6.316864 5.203222 4.267412 1.435752 2.792724 24 C 5.537989 4.938912 3.764611 2.454487 2.420655 25 C 4.155233 3.756308 2.486667 3.721079 1.399568 26 C 3.866607 6.243139 5.750789 10.267194 6.753463 27 C 4.883224 7.243191 6.559669 10.510728 7.370974 28 C 6.139038 8.536726 7.913681 11.847598 8.752686 29 C 6.585599 8.990663 8.553614 12.890482 9.543791 30 C 5.873366 8.211435 7.955668 12.701603 9.082091 31 C 4.526593 6.845401 6.597956 11.457284 7.748641 32 H 6.796857 7.995123 7.091345 8.860509 7.165766 33 H 5.699465 7.612938 7.191111 11.224524 8.043289 34 H 2.465320 4.208073 3.188191 7.078494 3.782431 35 H 2.119889 4.265957 4.328688 9.791846 5.699086 36 H 3.490293 1.079727 2.208204 6.610733 2.939271 37 H 4.822897 2.753950 2.728927 4.585227 2.160670 38 H 6.860234 5.078140 4.649200 2.674227 3.403879 39 H 6.179583 5.875432 4.633402 2.675608 3.403754 40 H 3.776956 4.022122 2.685674 4.594844 2.150320 41 H 4.905690 7.147520 6.289717 9.754546 6.914134 42 H 7.651006 10.058592 9.631633 13.909685 10.615921 43 H 6.516185 8.768644 8.653602 13.591591 9.855004 44 H 3.360113 5.098213 4.953669 9.792462 6.061726 45 H 2.574940 3.925571 3.505187 8.033313 4.421360 46 H 2.772054 4.808945 4.204821 8.592153 5.104898 47 H 2.697989 4.502242 4.416619 9.466020 5.610598 48 H 3.440249 5.717174 5.413450 10.251474 6.539554 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788227 2.425588 1.398891 0.000000 25 C 2.413716 2.788635 2.407999 1.386175 0.000000 26 C 8.008901 9.046792 9.004947 7.912141 6.708782 27 C 8.684952 9.588875 9.348275 8.143207 7.066426 28 C 10.068175 10.972451 10.709515 9.484548 8.431867 29 C 10.821513 11.825454 11.689635 10.520334 9.386251 30 C 10.294496 11.398720 11.425297 10.350064 9.126738 31 C 8.937405 10.065828 10.152092 9.127154 7.871687 32 H 7.919688 8.351644 8.078500 7.332981 6.846501 33 H 9.042348 9.998478 10.057569 9.169725 8.123723 34 H 5.100099 5.985462 5.825268 4.715946 3.535677 35 H 6.793230 8.061637 8.386858 7.535406 6.162841 36 H 2.942337 4.261392 5.271733 5.279895 4.280022 37 H 1.084506 2.133699 3.385934 3.872481 3.401238 38 H 2.147356 1.083905 2.156643 3.407122 3.872510 39 H 3.872205 3.407252 2.156110 1.083987 2.147858 40 H 3.394858 3.872190 3.391292 2.142976 1.083571 41 H 8.246895 9.035919 8.663328 7.405562 6.430549 42 H 11.899665 12.892544 12.728902 11.540062 10.427776 43 H 11.020150 12.176534 12.286679 11.257986 10.001985 44 H 6.998786 8.151570 8.473027 7.720505 6.495913 45 H 5.339532 6.428630 6.726360 6.025620 4.851433 46 H 6.463799 7.450465 7.320678 6.160219 4.928987 47 H 6.816415 7.973059 8.115254 7.141769 5.825935 48 H 7.845092 8.947146 8.939499 7.825743 6.543598 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824646 2.428644 1.385082 0.000000 30 C 2.442794 2.786062 2.381290 1.390391 0.000000 31 C 1.394798 2.379031 2.720962 2.393794 1.384207 32 H 5.574458 5.511301 6.296736 7.067123 7.117515 33 H 3.037188 3.513630 3.888661 3.882902 3.446295 34 H 3.197246 3.608347 4.992932 5.876648 5.635553 35 H 2.756868 4.038638 4.997285 5.053602 4.097561 36 H 7.296590 8.318234 9.606643 10.029997 9.206164 37 H 8.305418 9.121981 10.490516 11.129223 10.477932 38 H 10.017894 10.604677 11.989012 12.811763 12.339320 39 H 8.140747 8.187721 9.476477 10.605280 10.576429 40 H 5.904451 6.147484 7.491417 8.494940 8.326479 41 H 2.145596 1.081632 2.146356 3.402949 3.867589 42 H 3.907613 3.404265 2.147053 1.083163 2.162605 43 H 3.409818 3.868990 3.377978 2.162602 1.083431 44 H 2.747653 3.986216 4.920821 4.979226 4.051800 45 H 3.461148 4.469766 5.690369 6.120165 5.428700 46 H 3.332324 3.678947 4.773020 5.479223 5.251494 47 H 4.011561 4.744154 5.669377 5.993656 5.430014 48 H 2.669598 3.206072 3.958805 4.274816 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419422 0.000000 33 H 2.988458 4.161543 0.000000 34 H 4.435712 4.992930 4.912426 0.000000 35 H 2.821923 7.126040 4.730058 3.499231 0.000000 36 H 7.842639 8.806648 8.543733 5.247719 5.211168 37 H 9.099045 8.376187 9.216627 5.630079 6.805293 38 H 10.991984 9.096316 10.831830 7.005933 8.928801 39 H 9.429548 7.383357 9.446946 5.001376 8.073498 40 H 7.129143 6.497437 7.548188 2.760953 5.623690 41 H 3.366819 5.165708 4.088674 3.167171 4.521390 42 H 3.386800 7.828428 4.645058 6.929810 6.061211 43 H 2.135331 7.911366 3.972730 6.557258 4.570045 44 H 2.816080 5.159374 2.707730 3.629745 2.568577 45 H 4.111706 4.597348 3.801673 2.534891 3.068111 46 H 4.260639 7.379360 6.166155 2.657931 3.061185 47 H 4.436072 8.580374 6.760031 3.902068 2.514645 48 H 3.080729 7.836347 5.637085 3.751637 2.474164 36 37 38 39 40 36 H 0.000000 37 H 2.336851 0.000000 38 H 4.727234 2.458525 0.000000 39 H 6.290398 4.956419 4.301639 0.000000 40 H 4.745887 4.297052 4.956073 2.473172 0.000000 41 H 8.223243 8.795533 10.074014 7.347533 5.466925 42 H 11.094003 12.212324 13.883292 11.584426 9.516839 43 H 9.714108 11.119676 13.085240 11.536927 9.243463 44 H 5.988585 7.000848 8.947978 8.245510 6.077328 45 H 4.831387 5.443020 7.240775 6.601215 4.560269 46 H 5.820018 6.901616 8.477932 6.381246 4.040722 47 H 5.394403 7.007852 8.907714 7.552483 5.154253 48 H 6.715063 8.126584 9.938049 8.087158 5.700743 41 42 43 44 45 41 H 0.000000 42 H 4.287561 0.000000 43 H 4.950595 2.519667 0.000000 44 H 4.468545 5.975965 4.531927 0.000000 45 H 4.538939 7.175219 6.084262 1.772631 0.000000 46 H 3.518141 6.439706 6.086291 4.761950 4.406899 47 H 4.912577 6.913825 6.011040 4.912792 4.850443 48 H 3.563279 5.176627 4.579750 4.426475 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322630 0.0729786 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5524080995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5099549130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000072 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3432 1990. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000002086 0.000002817 0.000002051 2 9 -0.000002313 0.000000914 0.000002561 3 9 -0.000004650 0.000001989 0.000001987 4 8 -0.000004765 0.000005000 -0.000004279 5 7 -0.000004946 -0.000009331 0.000002274 6 7 -0.000002667 0.000001785 -0.000004171 7 7 0.000002736 -0.000004629 0.000000680 8 7 0.000001016 0.000000378 0.000000563 9 7 -0.000001618 -0.000001266 -0.000005517 10 6 0.000006349 0.000003872 0.000001135 11 6 0.000001659 0.000002038 0.000004530 12 6 0.000005032 0.000004743 -0.000001528 13 6 0.000002245 -0.000004011 0.000002495 14 6 0.000003631 -0.000000465 -0.000000966 15 6 -0.000001303 -0.000000469 -0.000000929 16 6 -0.000001715 0.000000158 0.000000093 17 6 0.000002241 -0.000001859 -0.000000074 18 6 -0.000000975 0.000001022 0.000002088 19 6 0.000001517 -0.000005373 0.000006456 20 6 0.000000695 -0.000001124 0.000000192 21 6 0.000002855 -0.000001419 -0.000003668 22 6 -0.000001396 -0.000000621 -0.000002688 23 6 0.000001889 -0.000001515 -0.000003008 24 6 -0.000002795 0.000000684 -0.000002347 25 6 -0.000003714 -0.000000535 0.000001592 26 6 0.000001155 -0.000000360 -0.000000557 27 6 -0.000001911 0.000000245 0.000000875 28 6 0.000002723 -0.000001290 -0.000003729 29 6 0.000000409 0.000000958 0.000002154 30 6 0.000000276 0.000001817 -0.000000233 31 6 0.000001626 -0.000000570 0.000000582 32 1 0.000001889 -0.000002298 -0.000000467 33 1 0.000000502 -0.000000171 -0.000000481 34 1 -0.000001292 0.000000263 0.000001934 35 1 -0.000000259 0.000003632 -0.000000208 36 1 -0.000000738 0.000000400 0.000000220 37 1 -0.000000807 0.000000128 -0.000000140 38 1 0.000000999 -0.000001841 -0.000000455 39 1 -0.000000891 -0.000002005 -0.000000992 40 1 -0.000000546 -0.000000516 -0.000001819 41 1 -0.000001261 0.000000186 -0.000000437 42 1 -0.000000041 0.000001063 0.000000107 43 1 -0.000000156 0.000001964 0.000001097 44 1 -0.000000989 0.000001212 0.000001562 45 1 0.000003043 -0.000000472 0.000000682 46 1 -0.000002133 0.000002292 0.000000351 47 1 -0.000001862 0.000000738 0.000000428 48 1 -0.000000829 0.000001845 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009331 RMS 0.000002373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007902 RMS 0.000001333 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= 1.20D-09 DEPred=-1.95D-10 R=-6.14D+00 Trust test=-6.14D+00 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00200 0.00321 0.00414 0.00709 Eigenvalues --- 0.00835 0.00925 0.01032 0.01486 0.01504 Eigenvalues --- 0.01657 0.01831 0.01889 0.01971 0.02004 Eigenvalues --- 0.02019 0.02111 0.02143 0.02158 0.02169 Eigenvalues --- 0.02205 0.02216 0.02229 0.02253 0.02274 Eigenvalues --- 0.02305 0.02346 0.02441 0.02482 0.02641 Eigenvalues --- 0.02776 0.03382 0.03574 0.04546 0.04677 Eigenvalues --- 0.04863 0.04995 0.05374 0.05513 0.05602 Eigenvalues --- 0.05686 0.06093 0.06449 0.06833 0.07379 Eigenvalues --- 0.07677 0.08141 0.08794 0.09318 0.11998 Eigenvalues --- 0.12716 0.13737 0.14320 0.14740 0.14845 Eigenvalues --- 0.15528 0.15631 0.15763 0.15885 0.15952 Eigenvalues --- 0.16013 0.16039 0.16091 0.16681 0.17449 Eigenvalues --- 0.18116 0.18310 0.19198 0.19981 0.20943 Eigenvalues --- 0.21742 0.22054 0.22147 0.22516 0.22584 Eigenvalues --- 0.22775 0.23421 0.23953 0.24502 0.24876 Eigenvalues --- 0.25116 0.25746 0.26689 0.27059 0.28469 Eigenvalues --- 0.28778 0.29457 0.29805 0.30050 0.31449 Eigenvalues --- 0.31841 0.32656 0.33938 0.34243 0.34432 Eigenvalues --- 0.34602 0.34738 0.35016 0.35350 0.35439 Eigenvalues --- 0.35468 0.35504 0.35562 0.35611 0.35825 Eigenvalues --- 0.35871 0.35998 0.36325 0.36712 0.36879 Eigenvalues --- 0.37606 0.39005 0.39571 0.39963 0.41105 Eigenvalues --- 0.42427 0.43092 0.43774 0.44498 0.45543 Eigenvalues --- 0.45829 0.46104 0.46882 0.47430 0.47723 Eigenvalues --- 0.48164 0.48322 0.49313 0.49763 0.51494 Eigenvalues --- 0.52027 0.53421 0.53946 0.55187 0.59270 Eigenvalues --- 0.62120 0.64892 1.26400 Eigenvalue 1 is 1.14D-06 Eigenvector: D19 D18 D76 D16 D75 1 0.33518 0.32667 -0.29834 0.29783 -0.29701 D15 D17 D14 D74 D73 1 0.28931 0.28560 0.24824 -0.23608 -0.23476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-8.53465952D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03165 0.19006 0.59410 0.03278 0.15141 Iteration 1 RMS(Cart)= 0.00006196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53912 0.00000 -0.00001 0.00000 -0.00001 2.53911 R5 2.65190 -0.00001 -0.00002 0.00000 -0.00002 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73370 -0.00001 -0.00002 0.00000 -0.00002 2.73368 R10 2.49426 0.00000 0.00001 0.00000 0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00001 0.00000 0.00001 2.93589 R19 2.06086 0.00000 0.00001 0.00000 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71319 R33 2.64563 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64480 0.00000 -0.00001 0.00000 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 -0.00001 0.00000 -0.00001 1.86317 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25783 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00982 0.00000 -0.00001 0.00000 -0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90274 0.00000 0.00002 0.00000 0.00002 1.90276 A17 1.85841 0.00000 -0.00002 0.00000 -0.00002 1.85839 A18 1.93027 0.00000 0.00001 0.00000 0.00002 1.93029 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91470 0.00000 -0.00001 0.00000 -0.00001 1.91468 A22 1.92934 0.00000 0.00001 0.00000 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90766 0.00000 0.00001 0.00000 0.00001 1.90767 A26 1.92728 0.00000 0.00000 0.00000 -0.00001 1.92727 A27 1.94334 0.00000 0.00001 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88491 0.00000 -0.00002 0.00000 -0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00001 0.00000 0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92180 0.00000 -0.00002 0.00000 -0.00001 1.92179 A34 1.92640 0.00000 0.00001 0.00000 0.00001 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89129 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11060 0.00000 -0.00001 0.00000 -0.00001 2.11059 A44 2.24633 0.00000 0.00001 0.00000 0.00001 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07679 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 -0.00001 0.00000 -0.00001 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09375 0.00000 0.00001 0.00000 0.00001 2.09376 A59 2.09746 0.00000 -0.00001 0.00000 -0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 -0.00001 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14077 0.00000 0.00004 0.00001 0.00004 3.14081 A85 3.14274 0.00000 -0.00001 0.00000 -0.00001 3.14273 D1 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00008 D2 3.12826 0.00000 -0.00004 0.00000 -0.00003 3.12823 D3 0.00819 0.00000 0.00003 0.00000 0.00003 0.00821 D4 -3.11212 0.00000 0.00002 0.00000 0.00002 -3.11211 D5 1.24443 0.00000 -0.00004 0.00001 -0.00003 1.24440 D6 -0.87050 0.00000 -0.00004 0.00001 -0.00003 -0.87053 D7 -2.97052 0.00000 -0.00004 0.00001 -0.00003 -2.97054 D8 0.00568 0.00000 -0.00001 0.00000 -0.00001 0.00567 D9 3.08518 0.00000 0.00002 0.00000 0.00002 3.08520 D10 -0.00703 0.00000 0.00002 0.00000 0.00002 -0.00701 D11 3.14066 0.00000 -0.00002 0.00000 -0.00002 3.14065 D12 -3.07972 0.00000 -0.00001 0.00000 -0.00001 -3.07973 D13 0.06797 0.00000 -0.00005 0.00000 -0.00005 0.06793 D14 -1.59314 0.00000 -0.00004 -0.00001 -0.00006 -1.59320 D15 2.54819 0.00000 -0.00008 -0.00002 -0.00009 2.54810 D16 0.50362 0.00000 -0.00008 -0.00002 -0.00010 0.50352 D17 1.47277 0.00000 -0.00001 -0.00001 -0.00002 1.47275 D18 -0.66908 0.00000 -0.00004 -0.00001 -0.00006 -0.66914 D19 -2.71366 0.00000 -0.00005 -0.00001 -0.00006 -2.71372 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13199 0.00000 0.00002 0.00000 0.00002 3.13201 D22 -0.00131 0.00000 0.00002 0.00000 0.00002 -0.00129 D23 -3.13588 0.00000 -0.00001 0.00000 -0.00001 -3.13589 D24 0.00494 0.00000 -0.00002 0.00000 -0.00002 0.00491 D25 3.14014 0.00000 0.00002 0.00000 0.00002 3.14016 D26 -0.00812 0.00000 0.00002 0.00000 0.00002 -0.00810 D27 -3.13635 0.00000 0.00003 0.00000 0.00003 -3.13632 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13713 0.00000 -0.00002 0.00000 -0.00002 -3.13715 D30 0.94170 0.00000 0.00001 0.00000 0.00001 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0.00000 -0.00001 -3.13942 D50 2.04160 0.00000 -0.00003 0.00000 -0.00003 2.04157 D51 -1.06660 0.00000 -0.00002 0.00000 -0.00002 -1.06663 D52 -2.13254 0.00000 -0.00003 0.00000 -0.00002 -2.13256 D53 1.04244 0.00000 -0.00002 0.00000 -0.00002 1.04242 D54 1.00485 0.00000 0.00001 -0.00001 0.00001 1.00485 D55 3.10197 0.00000 0.00001 -0.00001 0.00000 3.10197 D56 -1.08961 0.00000 0.00002 -0.00001 0.00001 -1.08960 D57 -1.13364 0.00000 0.00001 -0.00001 0.00000 -1.13364 D58 0.96348 0.00000 0.00001 -0.00001 0.00000 0.96348 D59 3.05508 0.00000 0.00002 -0.00001 0.00001 3.05509 D60 3.08273 0.00000 0.00000 -0.00001 -0.00001 3.08273 D61 -1.10333 0.00000 0.00000 -0.00001 -0.00001 -1.10334 D62 0.98828 0.00000 0.00001 -0.00001 0.00000 0.98828 D63 2.36782 0.00000 0.00000 -0.00001 -0.00002 2.36780 D64 -0.78834 0.00000 -0.00001 -0.00001 -0.00002 -0.78836 D65 -1.76710 0.00000 0.00000 -0.00001 -0.00001 -1.76711 D66 1.35992 0.00000 -0.00001 -0.00001 -0.00002 1.35991 D67 0.30782 0.00000 0.00001 -0.00001 0.00000 0.30782 D68 -2.84834 0.00000 0.00000 -0.00001 -0.00001 -2.84835 D69 -0.01458 0.00000 -0.00002 0.00000 -0.00002 -0.01460 D70 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D71 3.10362 0.00000 -0.00001 0.00000 -0.00001 3.10361 D72 -0.02671 0.00000 0.00001 0.00000 0.00001 -0.02670 D73 2.83207 0.00000 0.00005 0.00001 0.00006 2.83212 D74 -0.30784 0.00000 0.00004 0.00001 0.00005 -0.30779 D75 -0.32131 0.00000 0.00003 0.00001 0.00004 -0.32127 D76 2.82197 0.00000 0.00002 0.00001 0.00003 2.82200 D77 3.13138 0.00000 -0.00001 -0.00001 -0.00001 3.13137 D78 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01189 0.00000 0.00000 0.00000 -0.00001 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13500 0.00000 0.00000 0.00000 0.00001 -3.13499 D82 0.00073 0.00000 0.00001 0.00000 0.00001 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00727 D86 3.13900 0.00000 0.00001 0.00000 0.00001 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13889 0.00000 0.00002 0.00000 0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00712 0.00000 0.00001 0.00000 0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14072 0.00000 -0.00002 0.00000 -0.00002 3.14070 D94 0.00185 0.00000 -0.00001 0.00000 -0.00001 0.00184 D95 -0.00467 0.00000 -0.00001 0.00000 -0.00001 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00308 D101 -3.10867 0.00000 0.00003 -0.00001 0.00002 -3.10865 D102 0.02606 0.00000 0.00002 0.00000 0.00001 0.02608 D103 0.00133 0.00000 0.00002 0.00000 0.00001 0.00134 D104 3.13606 0.00000 0.00001 0.00000 0.00001 3.13607 D105 -0.02357 0.00000 -0.00003 0.00001 -0.00002 -0.02359 D106 3.10732 0.00000 -0.00003 0.00001 -0.00003 3.10729 D107 -3.13276 0.00000 -0.00002 0.00000 -0.00002 -3.13278 D108 -0.00187 0.00000 -0.00002 0.00000 -0.00002 -0.00189 D109 3.13982 0.00000 -0.00002 0.00000 -0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00513 D112 -3.13459 0.00000 0.00001 0.00000 0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00104 0.00000 -0.00002 0.00000 -0.00002 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D118 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00868 0.00000 0.00001 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.319344D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925945 6.672878 2 9 0 -2.016724 10.808399 2.836425 3 9 0 2.401828 9.484248 -0.008827 4 8 0 1.073542 8.395172 4.459977 5 7 0 1.118806 11.162718 5.088452 6 7 0 2.141140 10.899687 5.933409 7 7 0 2.716637 12.529613 4.474707 8 7 0 -0.509365 7.358210 6.484854 9 7 0 3.786689 4.284883 11.984563 10 6 0 3.070474 11.743870 5.526152 11 6 0 1.482722 12.129593 4.227293 12 6 0 -0.105869 10.394590 5.141458 13 6 0 -0.065424 9.168561 4.188090 14 6 0 -1.363913 8.315544 4.368355 15 6 0 -1.368327 7.099400 3.430981 16 6 0 -1.496647 7.856807 5.797013 17 6 0 -2.208051 7.236923 8.038221 18 6 0 -0.889392 7.009061 7.764261 19 6 0 2.996929 4.748079 11.272889 20 6 0 0.111144 6.432784 8.681736 21 6 0 -0.107164 6.404028 10.064312 22 6 0 0.833370 5.849615 10.917477 23 6 0 2.017885 5.320625 10.392515 24 6 0 2.251816 5.352561 9.013691 25 6 0 1.302041 5.905779 8.169087 26 6 0 0.056817 9.654381 2.746428 27 6 0 1.182309 9.332428 1.990224 28 6 0 1.304645 9.809485 0.695282 29 6 0 0.340831 10.608770 0.103119 30 6 0 -0.787645 10.936458 0.846322 31 6 0 -0.908122 10.458278 2.139713 32 1 0 4.035992 11.799232 6.008442 33 1 0 0.825738 12.505557 3.456217 34 1 0 0.919308 7.960258 5.317109 35 1 0 -2.220493 8.950653 4.131633 36 1 0 -2.756245 7.023407 8.943598 37 1 0 -1.010075 6.833077 10.484819 38 1 0 0.659222 5.832692 11.987167 39 1 0 3.171038 4.943679 8.610115 40 1 0 1.477368 5.927369 7.100011 41 1 0 1.958696 8.715586 2.422259 42 1 0 0.471856 10.964787 -0.911439 43 1 0 -1.573580 11.558416 0.434866 44 1 0 -0.944843 11.045778 4.893650 45 1 0 -0.215944 10.058791 6.173026 46 1 0 -0.485731 6.482545 3.612143 47 1 0 -2.261933 6.493590 3.598118 48 1 0 -1.360951 7.421098 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896695 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652294 4.243739 4.787550 0.000000 5 N 5.466618 3.876689 5.517758 2.838369 0.000000 6 N 5.978016 5.185313 6.114049 3.095700 1.352148 7 N 7.655820 5.296343 5.429128 4.448997 2.190467 8 N 2.553427 5.242801 7.427178 2.771464 4.367512 9 N 9.349801 12.646117 13.145061 8.993055 10.098443 10 C 7.255500 5.830035 6.015726 4.042059 2.082865 11 C 6.608524 3.990763 5.078122 3.763970 1.344945 12 C 4.094858 3.022545 5.800233 2.419318 1.446603 13 C 4.035064 2.885071 4.878637 1.403316 2.487914 14 C 2.848249 2.997882 5.891214 2.440476 3.845625 15 C 3.718686 3.811900 5.633281 2.949675 5.044164 16 C 1.734157 4.212773 7.180143 2.946757 4.274541 17 C 1.718465 6.312744 9.542350 4.991416 5.931356 18 C 2.540034 6.323718 8.796566 4.085671 5.333449 19 C 8.192887 11.534215 12.250002 7.963447 9.106163 20 C 3.986614 7.605359 9.491288 4.753991 6.024894 21 C 4.705208 8.676823 10.828247 6.063604 6.993377 22 C 6.079427 9.900302 11.621306 6.945276 7.892279 23 C 6.761656 10.172916 11.210312 6.748306 7.941755 24 C 6.292604 9.281445 9.924676 5.601976 7.102756 25 C 4.975589 7.967883 8.994067 4.472895 6.095842 26 C 5.262924 2.374748 3.622078 2.357029 2.981271 27 C 6.428713 3.623307 2.346590 2.643852 3.599029 28 C 7.598587 4.076004 1.343637 4.028227 4.600621 29 C 7.839993 3.615090 2.350487 4.941567 5.075987 30 C 6.918822 2.342551 3.607344 4.793813 4.656331 31 C 5.594986 1.355356 4.064570 3.683343 3.646880 32 H 8.051907 6.904984 6.651103 4.770899 3.124341 33 H 6.774444 3.368097 4.859928 4.238420 2.133846 34 H 4.139540 4.783929 5.734632 0.973454 3.216804 35 H 2.846544 2.273831 6.228482 3.356641 4.118210 36 H 2.454834 7.222923 10.621081 6.054079 6.856535 37 H 4.433097 8.678390 11.348409 6.563560 7.238694 38 H 6.778871 10.754275 12.659953 7.962196 8.729987 39 H 7.115262 9.728480 9.772135 5.791023 7.435739 40 H 4.914256 7.362832 8.002599 3.636332 5.619948 41 H 6.572547 4.511692 2.587931 2.244651 3.715166 42 H 8.874295 4.501552 2.594513 5.984735 6.037915 43 H 7.356554 2.554680 4.505875 5.763235 5.390861 44 H 4.133873 2.331835 6.137822 3.359711 2.076119 45 H 3.536110 3.864923 6.737814 2.713842 2.043652 46 H 4.210905 4.653890 5.519026 2.609272 5.163143 47 H 3.469646 4.388380 6.610958 3.934998 5.954095 48 H 4.613215 3.479322 4.914864 3.342472 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457726 6.418035 0.000000 9 N 9.114819 11.203504 7.625498 0.000000 10 C 1.319911 1.359459 5.741808 9.892448 0.000000 11 C 2.203864 1.320521 5.641905 11.270447 2.087288 12 C 2.435438 3.601308 3.344716 9.965371 3.472420 13 C 3.303311 4.372491 2.957969 9.973669 4.272760 14 C 4.627373 5.866905 2.475138 10.039001 5.723434 15 C 5.746362 6.874845 3.182914 10.375908 6.757498 16 C 4.744599 6.429259 1.302479 8.885835 6.003434 17 C 6.063129 8.060009 2.305037 7.760481 7.381456 18 C 5.260524 7.368928 1.379567 6.862786 6.565674 19 C 8.190525 10.336639 6.483221 1.159634 9.053811 20 C 5.623825 7.852324 2.463278 5.388114 6.850035 21 C 6.506165 8.760155 3.726224 4.831173 7.694556 22 C 7.214875 9.469865 4.871031 3.508440 8.295376 23 C 7.143161 9.352978 5.080212 2.595389 8.126962 24 C 6.345944 8.504617 4.247560 3.510249 7.326798 25 C 5.535473 7.715225 2.868342 4.833078 6.647990 26 C 4.006499 4.281185 4.423663 11.317535 4.601625 27 C 4.350214 4.329989 5.192398 11.495535 4.677927 28 C 5.415370 4.865888 6.543586 12.811309 5.495207 29 C 6.108848 5.333373 7.212178 13.893674 6.176462 30 C 5.870058 5.289925 6.683886 13.756031 6.118643 31 C 4.887225 4.783461 5.352539 12.532881 5.380514 32 H 2.098875 2.150929 6.372590 9.604249 1.080692 33 H 3.231962 2.147882 6.119667 12.209807 3.147004 34 H 3.242366 4.981870 1.940927 8.135429 4.357399 35 H 5.105778 6.107529 3.316849 10.932711 6.143377 36 H 6.933337 8.957774 3.347534 7.717317 8.240896 37 H 6.868973 9.080767 4.065242 5.634844 8.084252 38 H 8.032342 10.272233 5.828229 3.489523 9.083000 39 H 6.610559 8.651848 4.887951 3.492840 7.467499 40 H 5.150291 7.212325 2.524447 5.647085 6.232712 41 H 4.139053 4.397024 4.943529 10.696277 4.476684 42 H 7.045757 6.041382 8.287059 14.896849 6.985869 43 H 6.668361 5.972395 7.441548 14.663979 6.893680 44 H 3.259713 3.972872 4.039768 10.880172 4.124337 45 H 2.514034 4.193957 2.734313 9.117732 3.749464 46 H 5.639138 6.896826 3.003302 9.653016 6.632614 47 H 6.652392 7.873254 3.486016 10.573395 7.727698 48 H 6.077915 6.861594 4.185713 11.333316 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967214 2.521454 1.506360 2.487617 17 C 7.216869 4.772973 4.810986 3.917131 4.685159 18 C 6.660099 4.353712 4.258094 3.669365 4.360602 19 C 10.316007 8.894093 8.894552 8.911584 9.277914 20 C 7.360497 5.317572 5.263887 4.932123 5.495784 21 C 8.329503 6.337119 6.494180 6.138179 6.787868 22 C 9.198823 7.409546 7.556976 7.334838 7.902977 23 C 9.201000 7.604541 7.592212 7.529714 7.943137 24 C 8.332424 6.780482 6.574031 6.590289 6.879210 25 C 7.369277 5.594477 5.325790 5.230663 5.568235 26 C 3.217583 2.512080 1.526222 2.538032 3.004592 27 C 3.594281 3.566211 2.532647 3.629436 3.683468 28 C 4.229624 4.701104 3.806255 4.779594 4.687577 29 C 4.541545 5.062635 4.350429 5.133934 5.129480 30 C 4.243713 4.382537 3.848957 4.427865 4.662688 31 C 3.587119 3.107754 2.563075 3.125044 3.627839 32 H 3.130626 4.458665 5.201512 6.632114 7.611727 33 H 1.080525 2.857291 3.530631 4.814850 5.834474 34 H 4.346089 2.647227 1.924676 2.497891 3.087366 35 H 4.881456 2.752515 2.166794 1.092306 2.155049 36 H 8.141592 5.731111 5.870014 4.953893 5.685159 37 H 8.568766 6.484864 6.782009 6.303494 7.067949 38 H 10.027202 8.261962 8.513445 8.264619 8.883908 39 H 8.584691 7.244456 6.919439 7.065960 7.216398 40 H 6.835212 5.128219 4.622209 4.608492 4.788885 41 H 3.891034 3.804672 2.724043 3.871312 3.833883 42 H 5.365183 6.107082 5.433258 6.185852 6.097877 43 H 4.904053 5.065637 4.698152 5.102207 5.376026 44 H 2.740759 1.090564 2.189780 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759272 4.195806 46 H 6.011853 4.217487 2.779039 2.168627 1.091927 47 H 6.795795 4.716811 3.511152 2.172377 1.092462 48 H 5.800213 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035207 2.503634 3.719976 1.400000 22 C 5.973019 4.411913 3.775579 2.453709 2.420792 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537982 4.938904 3.764605 2.454499 2.420651 25 C 4.155225 3.756303 2.486663 3.721089 1.399563 26 C 3.866600 6.243141 5.750798 10.267259 6.753483 27 C 4.883227 7.243200 6.559685 10.510802 7.371001 28 C 6.139043 8.536736 7.913698 11.847676 8.752714 29 C 6.585595 8.990662 8.553622 12.890551 9.543809 30 C 5.873353 8.211427 7.955669 12.701666 9.082104 31 C 4.526572 6.845388 6.597953 11.457342 7.748649 32 H 6.796875 7.995170 7.091406 8.860745 7.165870 33 H 5.699446 7.612959 7.191132 11.224656 8.043337 34 H 2.465330 4.208093 3.188217 7.078554 3.782463 35 H 2.119892 4.265965 4.328694 9.791867 5.699091 36 H 3.490292 1.079728 2.208208 6.610729 2.939274 37 H 4.822893 2.753920 2.728914 4.585232 2.160665 38 H 6.860235 5.078119 4.649192 2.674220 3.403876 39 H 6.179575 5.875426 4.633397 2.675619 3.403750 40 H 3.776943 4.022124 2.685672 4.594856 2.150318 41 H 4.905697 7.147536 6.289739 9.754624 6.914166 42 H 7.651005 10.058593 9.631642 13.909756 10.615940 43 H 6.516168 8.768630 8.653599 13.591651 9.855012 44 H 3.360073 5.098176 4.953641 9.792511 6.061717 45 H 2.574941 3.925606 3.505198 8.033356 4.421372 46 H 2.772040 4.808913 4.204788 8.592108 5.104852 47 H 2.697992 4.502217 4.416596 9.465968 5.610558 48 H 3.440248 5.717160 5.413435 10.251449 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046841 9.004992 7.912160 6.708788 27 C 8.684996 9.588931 9.348328 8.143235 7.066442 28 C 10.068220 10.972508 10.709570 9.484579 8.431885 29 C 10.821549 11.825502 11.689682 10.520356 9.386260 30 C 10.294528 11.398764 11.425339 10.350080 9.126741 31 C 8.937435 10.065868 10.152129 9.127164 7.871684 32 H 7.919851 8.351847 8.078687 7.333101 6.846580 33 H 9.042449 9.998601 10.057668 9.169764 8.123735 34 H 5.100141 5.985510 5.825314 4.715971 3.535696 35 H 6.793242 8.061650 8.386871 7.535404 6.162835 36 H 2.942323 4.261376 5.271731 5.279897 4.280029 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246942 9.035977 8.663385 7.405595 6.430571 42 H 11.899702 12.892593 12.728950 11.540085 10.427786 43 H 11.020178 12.176574 12.286718 11.257999 10.001983 44 H 6.998806 8.151603 8.473054 7.720498 6.495888 45 H 5.339591 6.428688 6.726387 6.025597 4.851396 46 H 6.463743 7.450405 7.320629 6.160175 4.928948 47 H 6.816356 7.972993 8.115203 7.141730 5.825906 48 H 7.845061 8.947111 8.939470 7.825711 6.543571 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574492 5.511325 6.296747 7.067125 7.117537 33 H 3.037144 3.513549 3.888562 3.882809 3.446249 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756841 4.038620 4.997269 5.053579 4.097529 36 H 7.296593 8.318244 9.606652 10.029994 9.206152 37 H 8.305463 9.122030 10.490565 11.129263 10.477968 38 H 10.017957 10.604746 11.989083 12.811826 12.339379 39 H 8.140757 8.187742 9.476501 10.605297 10.576439 40 H 5.904428 6.147472 7.491409 8.494924 8.326456 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986254 4.920864 4.979269 4.051855 45 H 3.461145 4.469737 5.690345 6.120151 5.428712 46 H 3.332322 3.678969 4.773055 5.479251 5.251500 47 H 4.011556 4.744168 5.669400 5.993672 5.430008 48 H 2.669586 3.206075 3.958821 4.274832 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988445 4.161548 0.000000 34 H 4.435701 4.992933 4.912374 0.000000 35 H 2.821878 7.126038 4.730017 3.499227 0.000000 36 H 7.842623 8.806709 8.543765 5.247743 5.211172 37 H 9.099080 8.376361 9.216750 5.630123 6.805307 38 H 10.992041 9.096556 10.831988 7.005988 8.928822 39 H 9.429552 7.383458 9.446963 5.001393 8.073491 40 H 7.129113 6.497449 7.548140 2.760944 5.623673 41 H 3.366816 5.165728 4.088587 3.167176 4.521376 42 H 3.386801 7.828418 4.644957 6.929807 6.061193 43 H 2.135332 7.911387 3.972703 6.557250 4.570012 44 H 2.816145 5.159377 2.707790 3.629712 2.568560 45 H 4.111729 4.597301 3.801687 2.534804 3.068139 46 H 4.260624 7.379390 6.166113 2.657947 3.061181 47 H 4.436045 8.580405 6.760000 3.902095 2.514660 48 H 3.080706 7.836369 5.637039 3.751645 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727212 2.458530 0.000000 39 H 6.290403 4.956414 4.301633 0.000000 40 H 4.745903 4.297045 4.956069 2.473172 0.000000 41 H 8.223260 8.795585 10.074085 7.347559 5.466918 42 H 11.094001 12.212364 13.883356 11.584444 9.516826 43 H 9.714089 11.119708 13.085297 11.536935 9.243437 44 H 5.988549 7.000876 8.948032 8.245496 6.077272 45 H 4.831434 5.443108 7.240860 6.601168 4.560181 46 H 5.819981 6.901557 8.477869 6.381207 4.040694 47 H 5.394367 7.007784 8.907641 7.552451 5.154244 48 H 6.715042 8.126552 9.938015 8.087127 5.700718 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468569 5.976007 4.531983 0.000000 45 H 4.538889 7.175204 6.084286 1.772637 0.000000 46 H 3.518170 6.439741 6.086294 4.761947 4.406863 47 H 4.912598 6.913850 6.011028 4.912794 4.850451 48 H 3.563283 5.176651 4.579748 4.426501 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513914693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089382472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000101 0.000009 -0.000004 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3211 2714. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000001163 0.000000642 2 9 0.000000416 0.000001451 0.000000975 3 9 -0.000000831 0.000000161 -0.000000400 4 8 -0.000000165 -0.000000216 -0.000000294 5 7 0.000001074 -0.000000094 0.000000151 6 7 0.000001222 -0.000000741 -0.000000183 7 7 0.000001444 -0.000000759 0.000000269 8 7 -0.000000187 0.000000090 0.000000172 9 7 -0.000000142 -0.000002816 -0.000001532 10 6 0.000001618 -0.000001354 0.000000339 11 6 0.000000780 -0.000000468 0.000000403 12 6 0.000000686 0.000000446 0.000000468 13 6 -0.000000167 0.000000603 0.000000182 14 6 -0.000000481 0.000000875 0.000000263 15 6 -0.000001189 0.000001231 0.000000127 16 6 -0.000000250 0.000000775 0.000000242 17 6 0.000000158 0.000000568 0.000000348 18 6 -0.000000092 0.000000097 0.000000096 19 6 -0.000000176 -0.000002305 -0.000001598 20 6 -0.000000164 -0.000000538 -0.000000461 21 6 0.000000059 -0.000000572 -0.000000394 22 6 0.000000182 -0.000001368 -0.000000498 23 6 -0.000000136 -0.000001705 -0.000001021 24 6 -0.000000400 -0.000001523 -0.000001113 25 6 -0.000000544 -0.000001034 -0.000000825 26 6 -0.000000229 0.000000685 0.000000191 27 6 -0.000000527 0.000000324 -0.000000034 28 6 -0.000000519 0.000000552 0.000000193 29 6 -0.000000480 0.000001091 0.000000261 30 6 -0.000000178 0.000001452 0.000000797 31 6 -0.000000046 0.000001194 0.000000869 32 1 0.000001604 -0.000001683 -0.000000236 33 1 0.000001228 0.000000219 0.000000706 34 1 -0.000000262 -0.000000245 -0.000000168 35 1 -0.000000079 0.000001369 0.000000674 36 1 0.000000239 0.000000588 0.000000425 37 1 0.000000556 -0.000000435 -0.000000035 38 1 0.000000477 -0.000001402 -0.000000588 39 1 -0.000000766 -0.000001879 -0.000001394 40 1 -0.000000726 -0.000000837 -0.000000767 41 1 -0.000000647 -0.000000090 -0.000000350 42 1 -0.000000497 0.000001223 0.000000440 43 1 0.000000066 0.000001818 0.000001094 44 1 0.000001036 0.000000512 0.000000848 45 1 0.000000758 0.000000085 0.000000474 46 1 -0.000001214 0.000000629 -0.000000219 47 1 -0.000001259 0.000001533 0.000000229 48 1 -0.000001209 0.000001328 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002816 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 0.000000283 RMS 0.000000073 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= -1.20D-09 DEPred=-1.32D-09 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00003 0.00192 0.00349 0.00440 Eigenvalues --- 0.00629 0.00767 0.00957 0.01134 0.01408 Eigenvalues --- 0.01615 0.01642 0.01849 0.01877 0.01969 Eigenvalues --- 0.01996 0.02081 0.02129 0.02138 0.02153 Eigenvalues --- 0.02183 0.02199 0.02224 0.02231 0.02259 Eigenvalues --- 0.02287 0.02293 0.02498 0.02575 0.02638 Eigenvalues --- 0.02760 0.03269 0.03500 0.04001 0.04381 Eigenvalues --- 0.04724 0.05000 0.05123 0.05351 0.05395 Eigenvalues --- 0.05593 0.05982 0.06439 0.06946 0.07153 Eigenvalues --- 0.07470 0.07882 0.08749 0.09438 0.11766 Eigenvalues --- 0.12490 0.13309 0.13980 0.14429 0.14547 Eigenvalues --- 0.15106 0.15466 0.15662 0.15806 0.15874 Eigenvalues --- 0.15969 0.16015 0.16051 0.16357 0.17318 Eigenvalues --- 0.17854 0.18294 0.18508 0.19525 0.20197 Eigenvalues --- 0.20869 0.21634 0.21808 0.22195 0.22363 Eigenvalues --- 0.22469 0.23311 0.23959 0.24307 0.24588 Eigenvalues --- 0.24723 0.25153 0.25599 0.26710 0.27414 Eigenvalues --- 0.28165 0.28668 0.29128 0.29952 0.30428 Eigenvalues --- 0.31328 0.31918 0.33220 0.33891 0.34207 Eigenvalues --- 0.34258 0.34544 0.34818 0.35231 0.35378 Eigenvalues --- 0.35444 0.35502 0.35520 0.35567 0.35639 Eigenvalues --- 0.35726 0.35896 0.36093 0.36333 0.36740 Eigenvalues --- 0.37624 0.38177 0.39017 0.39905 0.40814 Eigenvalues --- 0.41211 0.43291 0.43765 0.43935 0.44756 Eigenvalues --- 0.45794 0.46393 0.46755 0.47285 0.47527 Eigenvalues --- 0.48105 0.48511 0.49364 0.49602 0.51205 Eigenvalues --- 0.51752 0.53405 0.54855 0.55484 0.59300 Eigenvalues --- 0.62341 0.64402 1.25171 Eigenvalue 1 is 3.55D-11 Eigenvector: D19 D2 D18 D27 D17 1 0.25966 -0.21843 0.21276 0.21130 0.17764 D12 D49 D9 D48 D51 1 -0.17353 -0.16743 0.15891 -0.15743 -0.13994 Eigenvalue 2 is 2.83D-05 Eigenvector: D38 D36 D63 D37 D65 1 0.22935 0.22394 0.21163 0.20708 0.19899 D32 D76 D30 D64 D74 1 0.19685 -0.19248 0.19143 0.19052 -0.18882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-3.28281398D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93591 0.02535 0.17027 -0.14024 0.00871 Iteration 1 RMS(Cart)= 0.00020599 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 3.27708 0.00000 0.00000 0.00003 0.00003 3.27712 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 -0.00002 -0.00002 2.56123 R4 2.53911 0.00000 0.00000 0.00002 0.00002 2.53912 R5 2.65188 0.00000 0.00000 0.00005 0.00006 2.65194 R6 1.83956 0.00000 0.00000 -0.00001 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00004 0.00004 2.55523 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00002 0.00002 2.73370 R10 2.49427 0.00000 0.00000 -0.00001 -0.00002 2.49426 R11 2.56900 0.00000 0.00000 0.00002 0.00002 2.56902 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00002 0.00001 2.19141 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04188 R18 2.93589 0.00000 0.00000 -0.00004 -0.00004 2.93585 R19 2.06087 0.00000 0.00000 -0.00003 -0.00003 2.06083 R20 2.06059 0.00000 0.00000 -0.00002 -0.00002 2.06057 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 0.00004 0.00004 2.88418 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90165 R24 2.84661 0.00000 0.00000 0.00002 0.00002 2.84663 R25 2.06416 0.00000 0.00000 -0.00003 -0.00003 2.06413 R26 2.06344 0.00000 0.00000 0.00005 0.00004 2.06349 R27 2.06445 0.00000 0.00000 -0.00003 -0.00003 2.06443 R28 2.06412 0.00000 0.00000 -0.00001 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71319 0.00000 0.00000 -0.00002 -0.00002 2.71317 R33 2.64562 0.00000 0.00000 0.00003 0.00003 2.64564 R34 2.64479 0.00000 0.00000 0.00003 0.00003 2.64482 R35 2.61839 0.00000 0.00000 0.00002 0.00002 2.61841 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64460 0.00000 0.00000 0.00002 0.00003 2.64462 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63360 0.00000 0.00000 0.00001 0.00001 2.63360 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63577 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61808 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61742 0.00000 0.00000 0.00003 0.00003 2.61746 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 0.00001 0.00001 1.86318 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11052 0.00000 0.00000 0.00002 0.00002 2.11054 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00003 0.00003 1.78764 A7 1.78547 0.00000 0.00000 0.00004 0.00004 1.78552 A8 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95824 A9 2.00981 0.00000 0.00000 -0.00005 -0.00005 2.00976 A10 2.12247 0.00000 0.00000 0.00003 0.00003 2.12251 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15090 A12 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92903 A13 2.14425 0.00000 0.00000 0.00003 0.00003 2.14428 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90276 0.00000 0.00000 0.00001 0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00008 0.00008 1.85847 A18 1.93029 0.00000 0.00000 -0.00004 -0.00004 1.93025 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 -0.00004 -0.00004 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0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 -0.00005 -0.00005 -0.02365 D106 3.10729 0.00000 0.00000 -0.00004 -0.00004 3.10725 D107 -3.13278 0.00000 0.00000 -0.00005 -0.00004 -3.13282 D108 -0.00189 0.00000 0.00000 -0.00003 -0.00003 -0.00192 D109 3.13981 0.00000 0.00000 0.00003 0.00003 3.13983 D110 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00005 D111 0.00513 0.00000 0.00000 0.00007 0.00007 0.00521 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00003 -0.00004 -3.14080 D114 -0.00012 0.00000 0.00000 -0.00007 -0.00007 -0.00020 D115 -0.00106 0.00000 0.00000 0.00004 0.00004 -0.00102 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D118 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D121 3.13203 0.00000 0.00000 0.00004 0.00004 3.13207 D122 0.00096 0.00000 0.00000 0.00003 0.00002 0.00098 D123 -0.00867 0.00000 0.00000 0.00003 0.00003 -0.00864 D124 -3.13974 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000833 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-1.083876D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991805 7.925891 6.672901 2 9 0 -2.016808 10.808197 2.836393 3 9 0 2.401814 9.484421 -0.008929 4 8 0 1.073611 8.395051 4.459854 5 7 0 1.119016 11.162700 5.088253 6 7 0 2.141515 10.899692 5.933053 7 7 0 2.716585 12.529875 4.474520 8 7 0 -0.509316 7.358412 6.485013 9 7 0 3.786554 4.284706 11.984612 10 6 0 3.070684 11.744065 5.525839 11 6 0 1.482705 12.129717 4.227165 12 6 0 -0.105646 10.394545 5.141438 13 6 0 -0.065344 9.168543 4.188063 14 6 0 -1.363868 8.315586 4.368431 15 6 0 -1.368340 7.099389 3.431115 16 6 0 -1.496605 7.856923 5.797126 17 6 0 -2.208136 7.236787 8.038226 18 6 0 -0.889427 7.009104 7.764353 19 6 0 2.996766 4.747923 11.272969 20 6 0 0.111079 6.432793 8.681829 21 6 0 -0.107342 6.403842 10.064397 22 6 0 0.833139 5.849327 10.917571 23 6 0 2.017749 5.320513 10.392611 24 6 0 2.251816 5.352684 9.013809 25 6 0 1.302066 5.905932 8.169201 26 6 0 0.056830 9.654372 2.746377 27 6 0 1.182332 9.332499 1.990150 28 6 0 1.304633 9.809604 0.695225 29 6 0 0.340735 10.608828 0.103075 30 6 0 -0.787751 10.936420 0.846313 31 6 0 -0.908176 10.458197 2.139690 32 1 0 4.036260 11.799502 6.008012 33 1 0 0.825599 12.505721 3.456222 34 1 0 0.919493 7.960263 5.317067 35 1 0 -2.220426 8.950697 4.131694 36 1 0 -2.756386 7.023086 8.943525 37 1 0 -1.010281 6.832803 10.484916 38 1 0 0.658909 5.832251 11.987247 39 1 0 3.171123 4.943956 8.610262 40 1 0 1.477512 5.927711 7.100156 41 1 0 1.958767 8.715712 2.422187 42 1 0 0.471732 10.964887 -0.911475 43 1 0 -1.573747 11.558331 0.434903 44 1 0 -0.944657 11.045696 4.893736 45 1 0 -0.215650 10.058733 6.173000 46 1 0 -0.485737 6.482499 3.612262 47 1 0 -2.261942 6.493618 3.598324 48 1 0 -1.360999 7.421002 2.387277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896642 0.000000 3 F 8.727371 5.419637 0.000000 4 O 4.652451 4.243770 4.787575 0.000000 5 N 5.466890 3.876846 5.517559 2.838454 0.000000 6 N 5.978448 5.185492 6.113746 3.095796 1.352171 7 N 7.656061 5.296475 5.429106 4.449309 2.190449 8 N 2.553446 5.242707 7.427373 2.771560 4.367494 9 N 9.349794 12.646140 13.145325 8.993163 10.098630 10 C 7.255892 5.830227 6.015566 4.042340 2.082901 11 C 6.608707 3.990896 5.078075 3.764203 1.344940 12 C 4.095063 3.022727 5.800169 2.419334 1.446612 13 C 4.035192 2.885080 4.878667 1.403346 2.487913 14 C 2.848267 2.997762 5.891334 2.440487 3.845635 15 C 3.718591 3.811753 5.633503 2.949606 5.044159 16 C 1.734175 4.212668 7.180299 2.946843 4.274591 17 C 1.718462 6.312736 9.542547 4.991611 5.931700 18 C 2.540031 6.323676 8.796782 4.085839 5.333640 19 C 8.192869 11.534239 12.250291 7.963580 9.106373 20 C 3.986605 7.605339 9.491532 4.754156 6.025093 21 C 4.705210 8.676891 10.828561 6.063866 6.993761 22 C 6.079435 9.900405 11.621663 6.945549 7.892693 23 C 6.761647 10.172942 11.210605 6.748465 7.941982 24 C 6.292600 9.281392 9.924896 5.602024 7.102782 25 C 4.975588 7.967808 8.994267 4.472936 6.095847 26 C 5.263023 2.374740 3.622092 2.357061 2.981220 27 C 6.428851 3.623301 2.346601 2.643873 3.598872 28 C 7.598709 4.075998 1.343645 4.028246 4.600436 29 C 7.840063 3.615078 2.350507 4.941603 5.075874 30 C 6.918835 2.342529 3.607363 4.793840 4.656288 31 C 5.595005 1.355345 4.064584 3.683370 3.646897 32 H 8.052368 6.905179 6.650910 4.771202 3.124386 33 H 6.774543 3.368242 4.860040 4.238678 2.133852 34 H 4.139773 4.783967 5.734682 0.973452 3.216795 35 H 2.846575 2.273669 6.228541 3.356652 4.118232 36 H 2.454834 7.222957 10.621283 6.054294 6.856987 37 H 4.433140 8.678522 11.348756 6.563886 7.239191 38 H 6.778887 10.754423 12.660344 7.962510 8.730493 39 H 7.115265 9.728387 9.772314 5.790985 7.435622 40 H 4.914272 7.362682 8.002725 3.636220 5.619731 41 H 6.572713 4.511680 2.587958 2.244641 3.714947 42 H 8.874365 4.501544 2.594530 5.984771 6.037784 43 H 7.356503 2.554635 4.505905 5.763252 5.390841 44 H 4.133935 2.332075 6.137799 3.359698 2.076120 45 H 3.536376 3.865076 6.737745 2.713835 2.043710 46 H 4.210852 4.653796 5.519286 2.609183 5.163144 47 H 3.469457 4.388191 6.611187 3.934920 5.954081 48 H 4.613135 3.479207 4.915106 3.342406 5.238897 6 7 8 9 10 6 N 0.000000 7 N 2.261752 0.000000 8 N 4.457828 6.418143 0.000000 9 N 9.115128 11.203979 7.625468 0.000000 10 C 1.319903 1.359469 5.741983 9.892939 0.000000 11 C 2.203871 1.320520 5.641930 11.270754 2.087333 12 C 2.435480 3.601306 3.344585 9.965360 3.472469 13 C 3.303346 4.372613 2.957983 9.973724 4.272895 14 C 4.627456 5.866991 2.475148 10.038977 5.723575 15 C 5.746397 6.874991 3.182971 10.375822 6.757649 16 C 4.744769 6.429366 1.302474 8.885802 6.003632 17 C 6.063669 8.060376 2.305050 7.760480 7.381976 18 C 5.260888 7.369210 1.379570 6.862778 6.566070 19 C 8.190874 10.337127 6.483193 1.159642 9.054335 20 C 5.624200 7.852676 2.463262 5.388114 6.850485 21 C 6.506768 8.760684 3.726229 4.831190 7.695215 22 C 7.215501 9.470481 4.871047 3.508458 8.296103 23 C 7.143543 9.353453 5.080198 2.595387 8.127494 24 C 6.346063 8.504895 4.247541 3.510223 7.327089 25 C 5.535582 7.715450 2.868326 4.833055 6.648246 26 C 4.006449 4.281272 4.423726 11.317647 4.601689 27 C 4.350012 4.330039 5.192541 11.495714 4.677886 28 C 5.415118 4.865856 6.543729 12.811506 5.495080 29 C 6.108687 5.333350 7.212276 13.893852 6.176387 30 C 5.869998 5.289930 6.683906 13.756136 6.118642 31 C 4.887243 4.783532 5.352531 12.532956 5.380594 32 H 2.098889 2.150950 6.372839 9.604908 1.080695 33 H 3.231974 2.147870 6.119670 12.210069 3.147037 34 H 3.242379 4.982047 1.941086 8.135472 4.357565 35 H 5.105880 6.107547 3.316833 10.932685 6.143484 36 H 6.934007 8.958246 3.347544 7.717318 8.241539 37 H 6.869706 9.081356 4.065275 5.634848 8.084999 38 H 8.033078 10.272939 5.828250 3.489565 9.083831 39 H 6.610471 8.652003 4.887936 3.492793 7.467613 40 H 5.150108 7.212339 2.524439 5.647039 6.232707 41 H 4.138761 4.397067 4.943708 10.696476 4.476599 42 H 7.045565 6.041315 8.287167 14.897044 6.985748 43 H 6.668331 5.972383 7.441516 14.664046 6.893684 44 H 3.259748 3.972811 4.039522 10.880067 4.124347 45 H 2.514162 4.193970 2.734104 9.117667 3.749553 46 H 5.639159 6.897037 3.003410 9.652927 6.632796 47 H 6.652434 7.873363 3.486049 10.573241 7.727833 48 H 6.077945 6.861768 4.185775 11.333247 6.941128 11 12 13 14 15 11 C 0.000000 12 C 2.523802 0.000000 13 C 3.341637 1.553586 0.000000 14 C 4.761357 2.550045 1.564043 0.000000 15 C 5.836639 3.921435 2.559720 1.535486 0.000000 16 C 5.440389 2.967190 2.521495 1.506373 2.487633 17 C 7.217150 4.773183 4.811132 3.917141 4.685041 18 C 6.660284 4.353758 4.258185 3.669370 4.360557 19 C 10.316328 8.894099 8.894622 8.911566 9.277835 20 C 7.360729 5.317595 5.263970 4.932117 5.495728 21 C 8.329896 6.337290 6.494354 6.138212 6.787807 22 C 9.199281 7.409727 7.557165 7.334883 7.902923 23 C 9.201318 7.604566 7.592300 7.529710 7.943074 24 C 8.332567 6.780358 6.574028 6.590258 6.879170 25 C 7.369381 5.594341 5.325777 5.230630 5.568201 26 C 3.217636 2.512084 1.526242 2.538067 3.004649 27 C 3.594285 3.566152 2.532666 3.629526 3.683625 28 C 4.229566 4.701048 3.806273 4.779689 4.687766 29 C 4.541510 5.062635 4.350454 5.133993 5.129615 30 C 4.243712 4.382578 3.848968 4.427866 4.662735 31 C 3.587178 3.107828 2.563085 3.125015 3.627826 32 H 3.130672 4.458727 5.201665 6.632290 7.611910 33 H 1.080518 2.857312 3.530741 4.814885 5.834589 34 H 4.346199 2.647166 1.924707 2.497979 3.087410 35 H 4.881440 2.752558 2.166797 1.092292 2.155041 36 H 8.141967 5.731408 5.870189 4.953903 5.684994 37 H 8.569231 6.485147 6.782252 6.303575 7.067912 38 H 10.027741 8.262214 8.513675 8.264680 8.883849 39 H 8.584723 7.244231 6.919372 7.065916 7.216383 40 H 6.835128 5.127921 4.622086 4.608439 4.788901 41 H 3.891016 3.804551 2.724041 3.871417 3.834069 42 H 5.365120 6.107078 5.433285 6.185922 6.098035 43 H 4.904043 5.065687 4.698146 5.102165 5.376025 44 H 2.740712 1.090546 2.189719 2.811615 4.229906 45 H 3.310537 1.090409 2.180598 2.759246 4.195754 46 H 6.011983 4.217458 2.779048 2.168667 1.091951 47 H 6.795839 4.716783 3.511133 2.172365 1.092447 48 H 5.800331 4.243026 2.824084 2.173766 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226532 1.365957 0.000000 19 C 7.735705 6.614304 5.703142 0.000000 20 C 3.596429 2.537594 1.474757 4.228474 0.000000 21 C 4.717107 3.035210 2.503637 3.719974 1.400015 22 C 5.973031 4.411919 3.775593 2.453708 2.420815 23 C 6.316845 5.203204 4.267406 1.435746 2.792729 24 C 5.537953 4.938905 3.764608 2.454484 2.420662 25 C 4.155197 3.756308 2.486671 3.721072 1.399579 26 C 3.866659 6.243272 5.750907 10.267387 6.753599 27 C 4.883348 7.243376 6.559860 10.511006 7.371190 28 C 6.139161 8.536896 7.913866 11.847895 8.752900 29 C 6.585667 8.990774 8.553741 12.890743 9.543952 30 C 5.873358 8.211479 7.955717 12.701781 9.082173 31 C 4.526556 6.845444 6.597987 11.457426 7.748699 32 H 6.797131 7.995787 7.091900 8.861438 7.166443 33 H 5.699455 7.613144 7.191252 11.224925 8.043504 34 H 2.465494 4.208347 3.188432 7.078627 3.782634 35 H 2.119888 4.265985 4.328690 9.791845 5.699077 36 H 3.490295 1.079729 2.208207 6.610707 2.939266 37 H 4.822935 2.753970 2.728947 4.585213 2.160689 38 H 6.860257 5.078133 4.649211 2.674236 3.403903 39 H 6.179547 5.875434 4.633408 2.675601 3.403767 40 H 3.776919 4.022146 2.685697 4.594824 2.150334 41 H 4.905846 7.147740 6.289949 9.754853 6.914390 42 H 7.651086 10.058706 9.631768 13.909965 10.616092 43 H 6.516119 8.768621 8.653589 13.591723 9.855027 44 H 3.359915 5.098232 4.953540 9.792414 6.061608 45 H 2.574897 3.925869 3.505228 8.033306 4.421359 46 H 2.772098 4.808821 4.204775 8.592032 5.104818 47 H 2.697975 4.501991 4.416483 9.465815 5.610432 48 H 3.440274 5.717062 5.413408 10.251390 6.539491 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407766 1.399474 0.000000 24 C 2.788243 2.425615 1.398898 0.000000 25 C 2.413735 2.788662 2.408001 1.386172 0.000000 26 C 8.009139 9.047068 9.005133 7.912218 6.708832 27 C 8.685261 9.589227 9.348545 8.143372 7.066567 28 C 10.068479 10.972806 10.709798 9.484732 8.432021 29 C 10.821766 11.825762 11.689876 10.520478 9.386361 30 C 10.294673 11.398949 11.425456 10.350124 9.126765 31 C 8.937567 10.066035 10.152218 9.127175 7.871676 32 H 7.920659 8.352744 8.079380 7.333520 6.846950 33 H 9.042747 9.998968 10.057928 9.169886 8.123817 34 H 5.100390 5.985746 5.825426 4.715979 3.535718 35 H 6.793273 8.061692 8.386861 7.535363 6.162792 36 H 2.942321 4.261368 5.271714 5.279894 4.280029 37 H 1.084501 2.133685 3.385928 3.872491 3.401261 38 H 2.147373 1.083907 2.156661 3.407150 3.872539 39 H 3.872223 3.407278 2.156116 1.083990 2.147861 40 H 3.394877 3.872211 3.391283 2.142958 1.083564 41 H 8.247238 9.036302 8.663632 7.405763 6.430730 42 H 11.899925 12.892862 12.729159 11.540225 10.427903 43 H 11.020266 12.176706 12.286788 11.258003 10.001964 44 H 6.998831 8.151650 8.472968 7.720286 6.495660 45 H 5.339750 6.428842 6.726360 6.025403 4.851189 46 H 6.463699 7.450361 7.320572 6.160145 4.928930 47 H 6.816191 7.972830 8.115064 7.141654 5.825842 48 H 7.845026 8.947084 8.939427 7.825682 6.543546 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405896 1.385431 0.000000 29 C 2.824648 2.428653 1.385100 0.000000 30 C 2.442787 2.786064 2.381305 1.390395 0.000000 31 C 1.394791 2.379030 2.720970 2.393798 1.384205 32 H 5.574559 5.511282 6.296601 7.067029 7.117523 33 H 3.037281 3.513682 3.888654 3.882898 3.446336 34 H 3.197286 3.608392 4.992977 5.876698 5.635587 35 H 2.756838 4.038656 4.997308 5.053584 4.097485 36 H 7.296746 8.318432 9.606822 10.030118 9.206224 37 H 8.305718 9.122339 10.490864 11.129521 10.478161 38 H 10.018222 10.605076 11.989414 12.812122 12.339602 39 H 8.140761 8.187825 9.476610 10.605381 10.576447 40 H 5.904382 6.147509 7.491470 8.494955 8.326412 41 H 2.145588 1.081634 2.146366 3.402968 3.867594 42 H 3.907618 3.404273 2.147065 1.083167 2.162620 43 H 3.409803 3.868992 3.378001 2.162616 1.083431 44 H 2.747709 3.986218 4.920846 4.979309 4.051938 45 H 3.461141 4.469676 5.690285 6.120144 5.428742 46 H 3.332404 3.679158 4.773276 5.479420 5.251581 47 H 4.011593 4.744311 5.669586 5.993800 5.430036 48 H 2.669670 3.206254 3.959048 4.275010 3.880895 31 32 33 34 35 31 C 0.000000 32 H 6.419538 0.000000 33 H 2.988577 4.161577 0.000000 34 H 4.435739 4.993135 4.912510 0.000000 35 H 2.821814 7.126176 4.729982 3.499309 0.000000 36 H 7.842706 8.807465 8.544027 5.248008 5.211205 37 H 9.099269 8.377251 9.217103 5.630440 6.805392 38 H 10.992248 9.097573 10.832422 7.006257 8.928885 39 H 9.429520 7.383677 9.447005 5.001308 8.073435 40 H 7.129028 6.497530 7.548076 2.760807 5.623607 41 H 3.366812 5.165644 4.088700 3.167196 4.521425 42 H 3.386811 7.828266 4.645016 6.929862 6.061207 43 H 2.135317 7.911378 3.972755 6.557276 4.569925 44 H 2.816249 5.159396 2.707753 3.629622 2.568524 45 H 4.111783 4.597416 3.801688 2.534709 3.068192 46 H 4.260646 7.379607 6.166292 2.657972 3.061202 47 H 4.436009 8.580580 6.760065 3.902134 2.514646 48 H 3.080730 7.836542 5.637218 3.751682 2.474181 36 37 38 39 40 36 H 0.000000 37 H 2.336874 0.000000 38 H 4.727216 2.458515 0.000000 39 H 6.290407 4.956431 4.301664 0.000000 40 H 4.745920 4.297081 4.956095 2.473158 0.000000 41 H 8.223473 8.795919 10.074440 7.347669 5.466988 42 H 11.094123 12.212625 13.883660 11.584550 9.516878 43 H 9.714100 11.119841 13.085465 11.536909 9.243358 44 H 5.988701 7.001004 8.948146 8.245207 6.076920 45 H 4.831802 5.443407 7.241096 6.600866 4.559798 46 H 5.819832 6.901538 8.477818 6.381202 4.040735 47 H 5.394070 7.007628 8.907458 7.552428 5.154280 48 H 6.714896 8.126545 9.937986 8.087115 5.700728 41 42 43 44 45 41 H 0.000000 42 H 4.287582 0.000000 43 H 4.950600 2.519701 0.000000 44 H 4.468473 5.976049 4.532080 0.000000 45 H 4.538766 7.175193 6.084323 1.772586 0.000000 46 H 3.518398 6.439934 6.086334 4.761885 4.406788 47 H 4.912777 6.914008 6.011003 4.912712 4.850393 48 H 3.563473 5.176852 4.579795 4.426520 4.754067 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774109 1.771545 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322641 0.0729756 0.0655130 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5252828309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4828302052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000151 -0.000023 0.000014 Rot= 1.000000 0.000001 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2596 485. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004882 -0.000003623 -0.000006695 2 9 -0.000003950 0.000006358 0.000008326 3 9 -0.000005753 0.000003988 0.000004905 4 8 -0.000009768 0.000010628 -0.000002593 5 7 0.000010178 -0.000009061 0.000015970 6 7 -0.000020393 -0.000006290 0.000008946 7 7 0.000013569 0.000006585 -0.000004709 8 7 -0.000006147 -0.000005270 -0.000000197 9 7 -0.000013826 0.000003671 -0.000011829 10 6 -0.000016230 0.000001138 -0.000024886 11 6 0.000014701 0.000004012 0.000015955 12 6 0.000011424 -0.000003828 -0.000007107 13 6 0.000007595 -0.000017590 -0.000003337 14 6 0.000010951 -0.000001450 0.000002058 15 6 0.000016535 -0.000004832 0.000005463 16 6 -0.000001646 0.000003815 -0.000008157 17 6 0.000002630 0.000003153 0.000001810 18 6 0.000002632 -0.000000718 -0.000001025 19 6 0.000018927 -0.000011237 0.000012605 20 6 0.000008376 -0.000005996 0.000010930 21 6 0.000012298 -0.000009398 -0.000003544 22 6 0.000007481 0.000003686 -0.000017560 23 6 -0.000010084 0.000001206 0.000000369 24 6 -0.000004216 -0.000002409 0.000005529 25 6 -0.000008641 0.000007450 0.000009251 26 6 0.000001172 -0.000007147 0.000010696 27 6 0.000003076 0.000002903 0.000004564 28 6 -0.000010143 0.000001113 -0.000012274 29 6 0.000008654 -0.000002555 0.000009985 30 6 0.000004737 0.000000448 -0.000005696 31 6 0.000002538 0.000000294 -0.000001842 32 1 -0.000001991 -0.000002193 -0.000001280 33 1 -0.000002405 0.000000052 -0.000002782 34 1 -0.000004806 0.000001875 -0.000001938 35 1 -0.000005982 0.000005758 -0.000001019 36 1 0.000001156 0.000002650 0.000000872 37 1 -0.000005726 0.000001150 -0.000002397 38 1 0.000000833 -0.000002805 -0.000002091 39 1 -0.000002655 -0.000001726 -0.000000497 40 1 -0.000002958 -0.000001583 -0.000006281 41 1 -0.000001855 0.000000455 -0.000002838 42 1 -0.000001648 0.000000076 0.000001967 43 1 0.000000403 0.000001690 -0.000001097 44 1 -0.000007072 0.000012574 -0.000003883 45 1 0.000008179 0.000000923 0.000006653 46 1 -0.000013782 0.000011066 -0.000000150 47 1 -0.000009796 -0.000004720 0.000001494 48 1 -0.000001454 0.000005716 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024886 RMS 0.000007589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024726 RMS 0.000004907 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= 1.39D-08 DEPred=-1.08D-10 R=-1.28D+02 Trust test=-1.28D+02 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00003 0.00198 0.00352 0.00575 Eigenvalues --- 0.00736 0.00780 0.01000 0.01034 0.01469 Eigenvalues --- 0.01609 0.01766 0.01863 0.01885 0.01966 Eigenvalues --- 0.02048 0.02066 0.02133 0.02143 0.02151 Eigenvalues --- 0.02187 0.02196 0.02225 0.02228 0.02258 Eigenvalues --- 0.02286 0.02292 0.02435 0.02601 0.02635 Eigenvalues --- 0.02749 0.03343 0.03682 0.04041 0.04439 Eigenvalues --- 0.04831 0.04966 0.05212 0.05380 0.05503 Eigenvalues --- 0.05581 0.05777 0.06407 0.06492 0.06897 Eigenvalues --- 0.07470 0.07738 0.08674 0.09333 0.11670 Eigenvalues --- 0.13033 0.13323 0.13885 0.14216 0.14654 Eigenvalues --- 0.15169 0.15500 0.15638 0.15791 0.15893 Eigenvalues --- 0.16002 0.16045 0.16089 0.16319 0.17343 Eigenvalues --- 0.17831 0.18172 0.18424 0.20049 0.20442 Eigenvalues --- 0.21217 0.21593 0.21927 0.22240 0.22403 Eigenvalues --- 0.22594 0.23261 0.24089 0.24363 0.24723 Eigenvalues --- 0.24835 0.25185 0.25653 0.26906 0.28160 Eigenvalues --- 0.28487 0.28884 0.29352 0.29954 0.30435 Eigenvalues --- 0.31328 0.33138 0.33885 0.34048 0.34236 Eigenvalues --- 0.34535 0.34592 0.35155 0.35327 0.35408 Eigenvalues --- 0.35466 0.35499 0.35518 0.35613 0.35653 Eigenvalues --- 0.35715 0.35928 0.36229 0.36379 0.36783 Eigenvalues --- 0.37932 0.38153 0.39531 0.39972 0.40789 Eigenvalues --- 0.41186 0.43688 0.43846 0.43893 0.45121 Eigenvalues --- 0.45874 0.46636 0.46866 0.47091 0.47717 Eigenvalues --- 0.48087 0.48886 0.49280 0.49656 0.51079 Eigenvalues --- 0.51696 0.53253 0.55203 0.55390 0.60058 Eigenvalues --- 0.61817 0.65658 1.25876 Eigenvalue 1 is 3.49D-11 Eigenvector: D19 D75 D18 D76 D73 1 -0.32414 0.30588 -0.29325 0.29256 0.28420 D17 D74 D16 D67 D15 1 -0.28134 0.27088 -0.20525 -0.17643 -0.17436 Eigenvalue 2 is 3.36D-05 Eigenvector: D38 D36 D37 D32 D30 1 0.24861 0.24493 0.22482 0.19133 0.18765 D74 D76 D35 D64 D33 1 -0.18749 -0.17863 0.17742 0.17615 0.17374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-1.02740485D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00332 0.68461 0.04579 0.27004 -0.00377 Iteration 1 RMS(Cart)= 0.00020324 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 3.27712 -0.00001 -0.00003 0.00000 -0.00004 3.27708 R2 3.24742 0.00000 0.00001 0.00001 0.00002 3.24744 R3 2.56123 0.00001 0.00002 0.00000 0.00002 2.56126 R4 2.53912 -0.00001 -0.00002 -0.00001 -0.00002 2.53910 R5 2.65194 -0.00002 -0.00005 0.00000 -0.00006 2.65188 R6 1.83956 0.00000 0.00001 -0.00001 0.00000 1.83955 R7 2.55523 -0.00002 -0.00004 0.00000 -0.00005 2.55519 R8 2.54157 0.00001 0.00001 0.00001 0.00002 2.54159 R9 2.73370 -0.00001 -0.00002 0.00001 -0.00001 2.73369 R10 2.49426 0.00001 0.00001 0.00001 0.00002 2.49428 R11 2.56902 -0.00001 -0.00002 -0.00001 -0.00003 2.56900 R12 2.49542 -0.00001 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00001 0.00000 0.00000 2.46132 R14 2.60701 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19141 -0.00002 -0.00002 0.00000 -0.00002 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04188 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93585 0.00001 0.00004 -0.00001 0.00003 2.93588 R19 2.06083 0.00001 0.00003 0.00000 0.00003 2.06087 R20 2.06057 0.00000 0.00002 0.00000 0.00001 2.06059 R21 2.95561 -0.00001 -0.00001 0.00001 -0.00001 2.95561 R22 2.88418 -0.00001 -0.00004 0.00000 -0.00004 2.88414 R23 2.90165 -0.00001 -0.00001 0.00001 -0.00001 2.90164 R24 2.84663 -0.00001 -0.00002 0.00000 -0.00002 2.84661 R25 2.06413 0.00001 0.00003 0.00000 0.00003 2.06416 R26 2.06349 -0.00002 -0.00004 0.00000 -0.00004 2.06344 R27 2.06443 0.00001 0.00003 0.00000 0.00003 2.06446 R28 2.06412 0.00000 0.00001 0.00000 0.00001 2.06412 R29 2.58129 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00001 0.00003 2.78691 R32 2.71317 0.00001 0.00002 -0.00001 0.00001 2.71318 R33 2.64564 -0.00001 -0.00003 0.00001 -0.00002 2.64563 R34 2.64482 -0.00001 -0.00003 0.00000 -0.00003 2.64479 R35 2.61841 -0.00001 -0.00002 -0.00001 -0.00003 2.61838 R36 2.04941 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64462 -0.00001 -0.00002 -0.00001 -0.00003 2.64459 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 -0.00001 -0.00001 -0.00001 -0.00002 2.64351 R40 2.61949 0.00000 0.00000 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04764 0.00001 0.00001 0.00000 0.00001 2.04765 R43 2.63360 0.00000 -0.00001 0.00000 -0.00001 2.63359 R44 2.63577 0.00000 0.00001 0.00001 0.00002 2.63579 R45 2.61808 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 -0.00001 0.00000 -0.00001 2.04398 R47 2.61746 -0.00001 -0.00003 -0.00001 -0.00004 2.61742 R48 2.62747 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00000 0.00001 0.00000 0.00001 1.56290 A2 1.86318 -0.00001 -0.00001 0.00000 -0.00001 1.86317 A3 1.91280 0.00000 0.00001 -0.00001 0.00000 1.91280 A4 2.11054 0.00000 -0.00002 0.00000 -0.00002 2.11052 A5 2.25784 0.00000 0.00000 0.00001 0.00001 2.25785 A6 1.78764 -0.00001 -0.00003 0.00000 -0.00002 1.78762 A7 1.78552 -0.00002 -0.00004 0.00000 -0.00004 1.78548 A8 1.95824 0.00000 0.00001 0.00001 0.00002 1.95826 A9 2.00976 0.00002 0.00005 0.00000 0.00004 2.00980 A10 2.12251 -0.00001 -0.00003 0.00001 -0.00003 2.12248 A11 2.15090 -0.00001 -0.00001 0.00000 -0.00002 2.15088 A12 1.92903 0.00001 0.00002 0.00000 0.00002 1.92905 A13 2.14428 -0.00001 -0.00003 -0.00001 -0.00003 2.14425 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20987 A15 1.95467 0.00000 -0.00001 -0.00002 -0.00003 1.95464 A16 1.90276 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85847 -0.00001 -0.00007 0.00000 -0.00007 1.85839 A18 1.93025 0.00000 0.00004 0.00001 0.00004 1.93029 A19 1.91785 0.00000 0.00001 -0.00001 0.00000 1.91785 A20 1.89774 0.00000 0.00004 0.00002 0.00006 1.89780 A21 1.91470 0.00000 -0.00001 -0.00001 -0.00002 1.91467 A22 1.92933 0.00000 0.00002 0.00000 0.00002 1.92935 A23 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 -0.00001 0.00000 0.00000 1.90767 A26 1.92729 0.00000 -0.00001 0.00000 -0.00001 1.92727 A27 1.94333 0.00000 0.00002 0.00000 0.00002 1.94335 A28 1.92686 0.00000 -0.00003 0.00000 -0.00003 1.92683 A29 1.88490 0.00000 -0.00001 0.00001 0.00000 1.88491 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00001 0.00000 0.00000 1.90282 A32 1.88967 0.00000 0.00001 -0.00001 0.00000 1.88967 A33 1.92181 0.00000 -0.00002 0.00000 -0.00002 1.92178 A34 1.92640 0.00000 0.00001 0.00000 0.00001 1.92641 A35 1.92850 -0.00001 -0.00003 0.00001 -0.00002 1.92849 A36 1.89917 0.00000 0.00001 0.00000 0.00000 1.89917 A37 1.89594 0.00000 0.00002 0.00000 0.00002 1.89596 A38 1.89129 0.00000 0.00001 -0.00001 0.00000 1.89129 A39 1.98456 0.00000 -0.00001 0.00000 -0.00001 1.98455 A40 2.14460 0.00000 0.00001 -0.00001 0.00000 2.14461 A41 2.15394 0.00000 0.00000 0.00001 0.00001 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11059 0.00000 0.00000 0.00001 0.00001 2.11060 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99295 0.00000 -0.00001 0.00000 -0.00002 1.99293 A46 2.08168 0.00001 0.00001 0.00001 0.00002 2.08170 A47 2.20851 0.00000 0.00000 -0.00001 -0.00001 2.20850 A48 2.11368 0.00000 0.00000 0.00001 0.00001 2.11369 A49 2.09042 0.00000 0.00000 0.00000 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07908 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09976 -0.00001 -0.00003 0.00000 -0.00003 2.09973 A53 2.07677 0.00000 0.00003 0.00000 0.00003 2.07680 A54 2.08839 0.00001 0.00002 0.00000 0.00002 2.08841 A55 2.10001 0.00000 -0.00001 0.00000 0.00000 2.10001 A56 2.09474 0.00000 -0.00001 0.00000 -0.00002 2.09472 A57 2.09195 0.00000 0.00001 -0.00001 0.00000 2.09195 A58 2.09375 0.00000 0.00002 0.00000 0.00002 2.09376 A59 2.09748 -0.00001 -0.00002 0.00001 -0.00002 2.09746 A60 2.08874 0.00000 0.00001 0.00000 0.00001 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 -0.00001 0.00000 -0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08470 0.00000 -0.00001 0.00000 -0.00001 2.08469 A65 2.09235 0.00000 0.00001 0.00000 0.00002 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00001 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04410 0.00000 0.00000 0.00000 -0.00001 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08827 0.00000 0.00002 0.00000 0.00002 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00002 2.10172 A72 2.06982 0.00000 -0.00001 0.00000 -0.00001 2.06981 A73 2.07585 0.00000 0.00000 0.00000 0.00001 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00001 2.13752 A75 2.06263 0.00000 0.00001 0.00000 0.00001 2.06264 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A77 2.11928 0.00000 -0.00001 -0.00001 -0.00002 2.11926 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11890 0.00000 -0.00002 0.00000 -0.00002 2.11889 A80 2.08290 0.00000 0.00002 0.00000 0.00002 2.08292 A81 2.08421 0.00000 -0.00001 0.00000 -0.00001 2.08420 A82 2.05134 0.00000 0.00001 0.00000 0.00002 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14085 0.00000 -0.00004 0.00005 0.00001 3.14086 A85 3.14270 0.00000 0.00003 0.00000 0.00004 3.14274 D1 -0.00016 0.00000 0.00008 0.00001 0.00009 -0.00007 D2 3.12804 0.00001 0.00019 0.00001 0.00020 3.12823 D3 0.00827 0.00000 -0.00006 -0.00001 -0.00007 0.00820 D4 -3.11203 0.00000 -0.00007 -0.00002 -0.00009 -3.11213 D5 1.24421 0.00000 0.00018 -0.00004 0.00014 1.24435 D6 -0.87070 0.00000 0.00017 -0.00004 0.00014 -0.87057 D7 -2.97072 0.00000 0.00018 -0.00004 0.00013 -2.97059 D8 0.00572 0.00000 -0.00005 0.00002 -0.00004 0.00568 D9 3.08540 0.00000 -0.00020 0.00004 -0.00016 3.08524 D10 -0.00706 0.00000 0.00005 -0.00001 0.00003 -0.00702 D11 3.14066 0.00000 -0.00001 -0.00002 -0.00004 3.14062 D12 -3.07994 0.00000 0.00021 -0.00004 0.00017 -3.07977 D13 0.06777 0.00000 0.00015 -0.00005 0.00011 0.06788 D14 -1.59320 0.00000 0.00001 -0.00001 0.00000 -1.59320 D15 2.54814 0.00000 -0.00003 0.00000 -0.00003 2.54810 D16 0.50357 0.00000 -0.00004 -0.00003 -0.00007 0.50350 D17 1.47293 0.00000 -0.00018 0.00002 -0.00015 1.47277 D18 -0.66892 0.00000 -0.00021 0.00003 -0.00019 -0.66911 D19 -2.71349 0.00000 -0.00022 0.00000 -0.00022 -2.71371 D20 -0.00276 0.00000 0.00004 -0.00002 0.00003 -0.00273 D21 3.13201 0.00000 -0.00001 0.00000 0.00000 3.13201 D22 -0.00127 0.00000 -0.00002 0.00001 -0.00001 -0.00128 D23 -3.13592 0.00000 0.00003 -0.00001 0.00002 -3.13590 D24 0.00493 0.00000 -0.00002 0.00000 -0.00001 0.00492 D25 3.14012 0.00000 0.00004 0.00001 0.00006 3.14018 D26 -0.00802 0.00000 -0.00008 -0.00001 -0.00009 -0.00811 D27 -3.13613 -0.00001 -0.00019 0.00000 -0.00019 -3.13633 D28 0.01481 0.00000 0.00003 0.00000 0.00003 0.01484 D29 -3.13723 0.00000 0.00009 0.00000 0.00009 -3.13715 D30 0.94183 0.00000 -0.00012 0.00006 -0.00005 0.94178 D31 3.06496 0.00000 -0.00010 0.00006 -0.00004 3.06493 D32 -1.10209 0.00000 -0.00012 0.00007 -0.00005 -1.10214 D33 3.06800 0.00000 -0.00011 0.00006 -0.00005 3.06795 D34 -1.09205 0.00000 -0.00009 0.00006 -0.00003 -1.09208 D35 1.02409 0.00000 -0.00011 0.00006 -0.00005 1.02404 D36 -1.11993 0.00000 -0.00002 0.00008 0.00006 -1.11988 D37 1.00320 0.00000 0.00000 0.00008 0.00008 1.00328 D38 3.11934 0.00000 -0.00002 0.00008 0.00006 3.11940 D39 -1.03710 0.00000 -0.00008 0.00000 -0.00009 -1.03719 D40 1.09462 0.00000 -0.00009 -0.00001 -0.00010 1.09453 D41 -3.12563 0.00000 -0.00010 -0.00001 -0.00011 -3.12574 D42 3.13173 0.00000 -0.00008 0.00001 -0.00008 3.13165 D43 -1.01973 0.00000 -0.00009 0.00000 -0.00009 -1.01981 D44 1.04320 0.00000 -0.00010 0.00000 -0.00010 1.04310 D45 1.02743 0.00000 -0.00007 0.00000 -0.00007 1.02736 D46 -3.12403 0.00000 -0.00007 0.00000 -0.00008 -3.12410 D47 -1.06110 0.00000 -0.00008 0.00000 -0.00009 -1.06119 D48 -0.03138 0.00000 0.00016 -0.00001 0.00015 -0.03123 D49 -3.13957 0.00000 0.00015 0.00000 0.00016 -3.13942 D50 2.04143 0.00000 0.00015 -0.00002 0.00013 2.04155 D51 -1.06677 0.00000 0.00014 -0.00001 0.00013 -1.06663 D52 -2.13270 0.00000 0.00014 -0.00001 0.00012 -2.13258 D53 1.04229 0.00000 0.00013 0.00000 0.00013 1.04242 D54 1.00484 0.00000 0.00002 0.00001 0.00002 1.00486 D55 3.10196 0.00000 0.00002 0.00001 0.00002 3.10198 D56 -1.08961 0.00000 0.00002 0.00001 0.00002 -1.08959 D57 -1.13368 0.00000 0.00003 0.00001 0.00005 -1.13363 D58 0.96344 0.00000 0.00004 0.00001 0.00004 0.96349 D59 3.05506 0.00000 0.00003 0.00001 0.00004 3.05510 D60 3.08271 0.00000 0.00002 0.00002 0.00004 3.08275 D61 -1.10336 0.00000 0.00002 0.00002 0.00004 -1.10332 D62 0.98826 0.00000 0.00002 0.00002 0.00004 0.98830 D63 2.36802 0.00000 -0.00021 0.00007 -0.00015 2.36788 D64 -0.78827 0.00000 -0.00010 0.00006 -0.00003 -0.78830 D65 -1.76690 0.00000 -0.00021 0.00006 -0.00014 -1.76704 D66 1.35999 0.00000 -0.00009 0.00006 -0.00003 1.35997 D67 0.30802 0.00000 -0.00019 0.00006 -0.00014 0.30788 D68 -2.84827 0.00000 -0.00007 0.00005 -0.00002 -2.84829 D69 -0.01463 0.00000 0.00003 0.00001 0.00004 -0.01459 D70 3.13831 0.00000 -0.00003 0.00001 -0.00002 3.13829 D71 3.10356 0.00000 0.00004 0.00002 0.00007 3.10363 D72 -0.02668 0.00000 -0.00002 0.00002 0.00000 -0.02668 D73 2.83215 0.00000 -0.00004 -0.00007 -0.00011 2.83204 D74 -0.30777 0.00000 -0.00003 -0.00009 -0.00011 -0.30789 D75 -0.32131 0.00000 0.00003 -0.00007 -0.00005 -0.32136 D76 2.82195 0.00000 0.00004 -0.00009 -0.00005 2.82191 D77 3.13130 0.00000 0.00007 -0.00001 0.00005 3.13135 D78 -0.02960 0.00000 0.00006 -0.00004 0.00002 -0.02957 D79 -0.01195 0.00000 0.00005 0.00000 0.00005 -0.01190 D80 3.11034 0.00000 0.00005 -0.00003 0.00002 3.11036 D81 -3.13499 0.00000 0.00000 0.00005 0.00004 -3.13495 D82 0.00081 0.00000 -0.00007 0.00002 -0.00005 0.00076 D83 0.00824 0.00000 0.00001 0.00003 0.00005 0.00828 D84 -3.13915 0.00000 -0.00005 0.00001 -0.00005 -3.13920 D85 0.00735 0.00000 -0.00007 -0.00003 -0.00010 0.00724 D86 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13901 D87 -3.11519 0.00000 -0.00007 -0.00001 -0.00007 -3.11527 D88 0.01647 0.00000 0.00000 0.00002 0.00002 0.01649 D89 3.13885 0.00000 0.00005 0.00003 0.00008 3.13894 D90 0.00106 0.00000 0.00003 0.00003 0.00006 0.00112 D91 0.00715 0.00000 -0.00002 0.00001 -0.00001 0.00714 D92 -3.13064 0.00000 -0.00004 0.00000 -0.00003 -3.13067 D93 3.14069 0.00000 0.00001 0.00000 0.00001 3.14070 D94 0.00184 0.00000 0.00001 -0.00002 -0.00001 0.00183 D95 -0.00471 0.00000 0.00003 0.00001 0.00003 -0.00468 D96 3.13963 0.00000 0.00003 -0.00002 0.00001 3.13964 D97 0.00000 0.00000 -0.00005 -0.00004 -0.00009 -0.00009 D98 -3.13577 0.00000 0.00001 -0.00001 0.00001 -3.13577 D99 3.13883 0.00000 -0.00005 -0.00001 -0.00006 3.13877 D100 0.00306 0.00000 0.00002 0.00001 0.00003 0.00310 D101 -3.10860 0.00000 -0.00005 0.00000 -0.00005 -3.10865 D102 0.02608 0.00000 0.00000 -0.00002 -0.00002 0.02606 D103 0.00138 0.00000 -0.00004 -0.00001 -0.00005 0.00133 D104 3.13606 0.00000 0.00000 -0.00002 -0.00002 3.13604 D105 -0.02365 0.00000 0.00005 0.00001 0.00006 -0.02358 D106 3.10725 0.00000 0.00004 0.00000 0.00003 3.10728 D107 -3.13282 0.00000 0.00004 0.00002 0.00007 -3.13275 D108 -0.00192 0.00000 0.00003 0.00001 0.00004 -0.00189 D109 3.13983 0.00000 -0.00003 -0.00002 -0.00005 3.13979 D110 0.00005 0.00000 0.00005 0.00001 0.00006 0.00010 D111 0.00521 0.00000 -0.00007 -0.00001 -0.00008 0.00513 D112 -3.13458 0.00000 0.00000 0.00002 0.00002 -3.13455 D113 -3.14080 0.00000 0.00003 0.00003 0.00006 -3.14074 D114 -0.00020 0.00000 0.00007 0.00001 0.00008 -0.00011 D115 -0.00102 0.00000 -0.00004 0.00000 -0.00004 -0.00106 D116 3.13959 0.00000 0.00000 -0.00002 -0.00002 3.13957 D117 0.00051 0.00000 0.00003 0.00000 0.00002 0.00054 D118 3.14120 0.00000 0.00002 -0.00002 0.00000 3.14121 D119 -3.14009 0.00000 -0.00001 0.00001 0.00000 -3.14008 D120 0.00061 0.00000 -0.00002 0.00000 -0.00002 0.00059 D121 3.13207 0.00000 -0.00004 -0.00002 -0.00005 3.13202 D122 0.00098 0.00000 -0.00003 0.00000 -0.00002 0.00096 D123 -0.00864 0.00000 -0.00003 0.00000 -0.00003 -0.00867 D124 -3.13973 0.00000 -0.00002 0.00001 0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001107 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-1.394861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991798 7.925813 6.672824 2 9 0 -2.016701 10.808430 2.836471 3 9 0 2.401842 9.484324 -0.008809 4 8 0 1.073543 8.395137 4.459964 5 7 0 1.118826 11.162690 5.088412 6 7 0 2.141216 10.899662 5.933299 7 7 0 2.716585 12.529657 4.474628 8 7 0 -0.509366 7.358209 6.484859 9 7 0 3.786657 4.284870 11.984590 10 6 0 3.070502 11.743897 5.526029 11 6 0 1.482674 12.129604 4.227261 12 6 0 -0.105841 10.394542 5.141486 13 6 0 -0.065417 9.168538 4.188091 14 6 0 -1.363917 8.315530 4.368347 15 6 0 -1.368344 7.099399 3.430952 16 6 0 -1.496652 7.856765 5.796998 17 6 0 -2.208078 7.236824 8.038188 18 6 0 -0.889398 7.009027 7.764250 19 6 0 2.996885 4.748088 11.272944 20 6 0 0.111145 6.432786 8.681753 21 6 0 -0.107149 6.404095 10.064338 22 6 0 0.833384 5.849705 10.917513 23 6 0 2.017864 5.320643 10.392558 24 6 0 2.251783 5.352507 9.013737 25 6 0 1.302028 5.905738 8.169117 26 6 0 0.056826 9.654384 2.746439 27 6 0 1.182317 9.332449 1.990228 28 6 0 1.304650 9.809528 0.695295 29 6 0 0.340841 10.608829 0.103151 30 6 0 -0.787630 10.936508 0.846363 31 6 0 -0.908111 10.458302 2.139742 32 1 0 4.036046 11.799274 6.008266 33 1 0 0.825642 12.505559 3.456221 34 1 0 0.919328 7.960242 5.317105 35 1 0 -2.220502 8.950644 4.131643 36 1 0 -2.756273 7.023284 8.943558 37 1 0 -1.010037 6.833199 10.484839 38 1 0 0.659255 5.832837 11.987207 39 1 0 3.170990 4.943579 8.610170 40 1 0 1.477349 5.927279 7.100040 41 1 0 1.958713 8.715612 2.422251 42 1 0 0.471866 10.964880 -0.911394 43 1 0 -1.573555 11.558492 0.434922 44 1 0 -0.944840 11.045719 4.893739 45 1 0 -0.215835 10.058706 6.173049 46 1 0 -0.485758 6.482529 3.612113 47 1 0 -2.261958 6.493594 3.598073 48 1 0 -1.360958 7.421100 2.387139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896723 0.000000 3 F 8.727229 5.419632 0.000000 4 O 4.652313 4.243739 4.787551 0.000000 5 N 5.466714 3.876631 5.517672 2.838370 0.000000 6 N 5.978169 5.185262 6.113899 3.095688 1.352146 7 N 7.655918 5.296242 5.429026 4.449051 2.190471 8 N 2.553424 5.242787 7.427195 2.771465 4.367511 9 N 9.349801 12.646101 13.145100 8.993068 10.098465 10 C 7.255645 5.829962 6.015581 4.042095 2.082871 11 C 6.608595 3.990667 5.078058 3.764011 1.344949 12 C 4.094919 3.022546 5.800216 2.419305 1.446609 13 C 4.035092 2.885071 4.878634 1.403316 2.487900 14 C 2.848243 2.997887 5.891224 2.440481 3.845624 15 C 3.718642 3.811914 5.633305 2.949680 5.044156 16 C 1.734157 4.212778 7.180154 2.946762 4.274571 17 C 1.718471 6.312753 9.542368 4.991434 5.931432 18 C 2.540038 6.323708 8.796579 4.085675 5.333478 19 C 8.192885 11.534204 12.250060 7.963473 9.106188 20 C 3.986625 7.605347 9.491314 4.754001 6.024907 21 C 4.705230 8.676786 10.828257 6.063604 6.993360 22 C 6.079443 9.900262 11.621319 6.945275 7.892256 23 C 6.761661 10.172904 11.210358 6.748328 7.941773 24 C 6.292608 9.281469 9.924755 5.602025 7.102815 25 C 4.975594 7.967902 8.994128 4.472933 6.095888 26 C 5.262942 2.374751 3.622073 2.357029 2.981219 27 C 6.428730 3.623309 2.346584 2.643858 3.598966 28 C 7.598599 4.076005 1.343634 4.028231 4.600549 29 C 7.840004 3.615092 2.350483 4.941569 5.075909 30 C 6.918836 2.342552 3.607339 4.793814 4.656255 31 C 5.595005 1.355358 4.064566 3.683345 3.646818 32 H 8.052076 6.904911 6.650926 4.770934 3.124347 33 H 6.774471 3.367975 4.859908 4.238457 2.133846 34 H 4.139574 4.783930 5.734635 0.973451 3.216795 35 H 2.846538 2.273846 6.228501 3.356652 4.118211 36 H 2.454845 7.222936 10.621100 6.054097 6.856619 37 H 4.433130 8.678327 11.348393 6.563541 7.238644 38 H 6.778894 10.754219 12.659952 7.962186 8.729944 39 H 7.115264 9.728526 9.772244 5.791092 7.435825 40 H 4.914258 7.362883 8.002687 3.636397 5.620027 41 H 6.572572 4.511694 2.587922 2.244661 3.715105 42 H 8.874303 4.501549 2.594516 5.984738 6.037827 43 H 7.356574 2.554684 4.505869 5.763237 5.390783 44 H 4.133883 2.331854 6.137851 3.359704 2.076126 45 H 3.536238 3.864965 6.737768 2.713783 2.043658 46 H 4.210850 4.653905 5.519066 2.609280 5.163144 47 H 3.469584 4.388394 6.610983 3.935008 5.954096 48 H 4.613185 3.479355 4.914888 3.342476 5.238864 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457767 6.418073 0.000000 9 N 9.114882 11.203619 7.625501 0.000000 10 C 1.319915 1.359456 5.741870 9.892571 0.000000 11 C 2.203860 1.320519 5.641913 11.270507 2.087287 12 C 2.435442 3.601320 3.344668 9.965325 3.472433 13 C 3.303296 4.372500 2.957959 9.973669 4.272767 14 C 4.627393 5.866912 2.475145 10.039013 5.723461 15 C 5.746368 6.874853 3.182950 10.375949 6.757519 16 C 4.744669 6.429304 1.302477 8.885836 6.003509 17 C 6.063274 8.060108 2.305036 7.760475 7.381602 18 C 5.260612 7.368994 1.379563 6.862783 6.565777 19 C 8.190595 10.336754 6.483231 1.159634 9.053938 20 C 5.623892 7.852391 2.463287 5.388104 6.850130 21 C 6.506209 8.760185 3.726229 4.831170 7.694621 22 C 7.214907 9.469898 4.871035 3.508445 8.295438 23 C 7.143225 9.353074 5.080225 2.595384 8.127075 24 C 6.346042 8.504764 4.247588 3.510222 7.326954 25 C 5.535557 7.715343 2.868370 4.833056 6.648121 26 C 4.006429 4.281139 4.423661 11.317542 4.601568 27 C 4.350110 4.329938 5.192410 11.495561 4.677843 28 C 5.415249 4.865801 6.543598 12.811338 5.495090 29 C 6.108728 5.333250 7.212183 13.893692 6.176329 30 C 5.869959 5.289797 6.683883 13.756035 6.118524 31 C 4.887153 4.783369 5.352534 12.532882 5.380432 32 H 2.098881 2.150925 6.372673 9.604421 1.080691 33 H 3.231958 2.147882 6.119649 12.209848 3.147003 34 H 3.242359 4.981912 1.940943 8.135434 4.357435 35 H 5.105802 6.107520 3.316845 10.932711 6.143395 36 H 6.933496 8.957882 3.347532 7.717300 8.241056 37 H 6.868990 9.080747 4.065236 5.634847 8.084277 38 H 8.032355 10.272237 5.828230 3.489535 9.083037 39 H 6.610673 8.652038 4.887986 3.492800 7.467687 40 H 5.150397 7.212481 2.524489 5.647055 6.232871 41 H 4.138941 4.396994 4.943555 10.696316 4.476608 42 H 7.045623 6.041236 8.287065 14.896871 6.985714 43 H 6.668262 5.972243 7.441546 14.663978 6.893549 44 H 3.259717 3.972878 4.039682 10.880088 4.124344 45 H 2.514035 4.193962 2.734241 9.117627 3.749468 46 H 5.639145 6.896861 3.003338 9.653062 6.632651 47 H 6.652417 7.873264 3.486068 10.573451 7.727731 48 H 6.077900 6.861583 4.185747 11.333355 6.940969 11 12 13 14 15 11 C 0.000000 12 C 2.523812 0.000000 13 C 3.341561 1.553602 0.000000 14 C 4.761318 2.550057 1.564039 0.000000 15 C 5.836555 3.921454 2.559729 1.535481 0.000000 16 C 5.440368 2.967215 2.521461 1.506362 2.487617 17 C 7.216932 4.772993 4.811004 3.917135 4.685153 18 C 6.660129 4.353684 4.258091 3.669370 4.360622 19 C 10.316068 8.894050 8.894561 8.911605 9.277969 20 C 7.360524 5.317526 5.263887 4.932140 5.495832 21 C 8.329493 6.337045 6.494164 6.138189 6.787921 22 C 9.198814 7.409465 7.556958 7.334848 7.903033 23 C 9.201047 7.604494 7.592218 7.529735 7.943194 24 C 8.332521 6.780474 6.574067 6.590329 6.879275 25 C 7.369353 5.594462 5.325818 5.230699 5.568295 26 C 3.217544 2.512079 1.526221 2.538036 3.004599 27 C 3.594247 3.566205 2.532649 3.629447 3.683486 28 C 4.229566 4.701100 3.806255 4.779602 4.687592 29 C 4.541456 5.062634 4.350428 5.133938 5.129491 30 C 4.243611 4.382539 3.848956 4.427867 4.662697 31 C 3.587037 3.107759 2.563076 3.125046 3.627846 32 H 3.130624 4.458678 5.201519 6.632150 7.611754 33 H 1.080525 2.857301 3.530627 4.814820 5.834447 34 H 4.346113 2.647193 1.924676 2.497916 3.087404 35 H 4.881438 2.752529 2.166807 1.092307 2.155052 36 H 8.141660 5.731136 5.870033 4.953898 5.685153 37 H 8.568710 6.484763 6.781972 6.303492 7.067996 38 H 10.027166 8.261865 8.513416 8.264624 8.883965 39 H 8.584827 7.244473 6.919494 7.066010 7.216467 40 H 6.835328 5.128241 4.622265 4.608544 4.788949 41 H 3.891017 3.804658 2.724048 3.871334 3.833918 42 H 5.365081 6.107077 5.433256 6.185857 6.097892 43 H 4.903931 5.065640 4.698152 5.102213 5.376041 44 H 2.740770 1.090564 2.189778 2.811689 4.229957 45 H 3.310534 1.090416 2.180615 2.759295 4.195816 46 H 6.011871 4.217483 2.779044 2.168628 1.091927 47 H 6.795789 4.716816 3.511159 2.172383 1.092463 48 H 5.800198 4.243006 2.824075 2.173753 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431745 0.000000 18 C 2.226544 1.365962 0.000000 19 C 7.735744 6.614310 5.703155 0.000000 20 C 3.596462 2.537607 1.474772 4.228472 0.000000 21 C 4.717114 3.035231 2.503650 3.719962 1.400006 22 C 5.973025 4.411928 3.775589 2.453697 2.420793 23 C 6.316876 5.203211 4.267414 1.435750 2.792722 24 C 5.538003 4.938897 3.764610 2.454489 2.420650 25 C 4.155246 3.756299 2.486667 3.721080 1.399564 26 C 3.866605 6.243155 5.750798 10.267277 6.753487 27 C 4.883239 7.243221 6.559697 10.510844 7.371022 28 C 6.139052 8.536752 7.913708 11.847721 8.752734 29 C 6.585601 8.990674 8.553625 12.890583 9.543820 30 C 5.873357 8.211436 7.955666 12.701681 9.082106 31 C 4.526577 6.845400 6.597949 11.457352 7.748649 32 H 6.796967 7.995350 7.091540 8.860921 7.166001 33 H 5.699436 7.612979 7.191129 11.224696 8.043336 34 H 2.465354 4.208123 3.188231 7.078573 3.782478 35 H 2.119891 4.265961 4.328689 9.791873 5.699095 36 H 3.490297 1.079728 2.208211 6.610703 2.939272 37 H 4.822897 2.753964 2.728933 4.585218 2.160671 38 H 6.860241 5.078142 4.649206 2.674204 3.403879 39 H 6.179601 5.875416 4.633401 2.675611 3.403750 40 H 3.776972 4.022114 2.685674 4.594846 2.150317 41 H 4.905719 7.147566 6.289762 9.754681 6.914200 42 H 7.651011 10.058604 9.631646 13.909792 10.615953 43 H 6.516176 8.768642 8.653597 13.591661 9.855013 44 H 3.360030 5.098138 4.953563 9.792426 6.061625 45 H 2.574966 3.925659 3.505160 8.033254 4.421290 46 H 2.772031 4.808897 4.204803 8.592172 5.104901 47 H 2.697999 4.502212 4.416630 9.466037 5.610625 48 H 3.440256 5.717161 5.413455 10.251503 6.539573 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407754 1.399457 0.000000 24 C 2.788218 2.425578 1.398886 0.000000 25 C 2.413712 2.788629 2.407997 1.386175 0.000000 26 C 8.008927 9.046827 9.005005 7.912206 6.708823 27 C 8.685001 9.588936 9.348363 8.143302 7.066495 28 C 10.068223 10.972513 10.709607 9.484649 8.431939 29 C 10.821540 11.825493 11.689706 10.520416 9.386306 30 C 10.294508 11.398742 11.425349 10.350125 9.126777 31 C 8.937413 10.065845 10.152135 9.127205 7.871716 32 H 7.919958 8.351953 8.078845 7.333297 6.846743 33 H 9.042409 9.998566 10.057693 9.169842 8.123790 34 H 5.100144 5.985510 5.825332 4.716015 3.535734 35 H 6.793235 8.061642 8.386878 7.535433 6.162862 36 H 2.942347 4.261388 5.271715 5.279872 4.280010 37 H 1.084508 2.133698 3.385931 3.872475 3.401235 38 H 2.147355 1.083905 2.156634 3.407109 3.872504 39 H 3.872197 3.407243 2.156104 1.083988 2.147858 40 H 3.394856 3.872184 3.391289 2.142976 1.083571 41 H 8.246962 9.035998 8.663435 7.405676 6.430637 42 H 11.899694 12.892585 12.728977 11.540149 10.427836 43 H 11.020154 12.176548 12.286723 11.258042 10.002018 44 H 6.998678 8.151472 8.472965 7.720456 6.495839 45 H 5.339487 6.428568 6.726285 6.025525 4.851323 46 H 6.463800 7.450468 7.320693 6.160245 4.929011 47 H 6.816436 7.973076 8.115277 7.141803 5.825977 48 H 7.845108 8.947162 8.939525 7.825776 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428639 1.385079 0.000000 30 C 2.442793 2.786059 2.381290 1.390391 0.000000 31 C 1.394800 2.379031 2.720964 2.393793 1.384206 32 H 5.574429 5.511228 6.296609 7.066971 7.117406 33 H 3.037115 3.513543 3.888540 3.882744 3.446147 34 H 3.197241 3.608355 4.992941 5.876647 5.635548 35 H 2.756857 4.038639 4.997286 5.053593 4.097541 36 H 7.296608 8.318265 9.606669 10.030007 9.206164 37 H 8.305427 9.122011 10.490542 11.129227 10.477921 38 H 10.017931 10.604738 11.989074 12.811802 12.339342 39 H 8.140826 8.187835 9.476599 10.605384 10.576511 40 H 5.904493 6.147553 7.491491 8.494999 8.326523 41 H 2.145592 1.081630 2.146353 3.402941 3.867584 42 H 3.907608 3.404259 2.147048 1.083163 2.162602 43 H 3.409821 3.868988 3.377977 2.162602 1.083432 44 H 2.747734 3.986285 4.920905 4.979315 4.051900 45 H 3.461138 4.469706 5.690321 6.120146 5.428727 46 H 3.332334 3.678998 4.773082 5.479273 5.251518 47 H 4.011562 4.744185 5.669412 5.993680 5.430013 48 H 2.669600 3.206094 3.958837 4.274849 3.880824 31 32 33 34 35 31 C 0.000000 32 H 6.419374 0.000000 33 H 2.988357 4.161545 0.000000 34 H 4.435704 4.992975 4.912390 0.000000 35 H 2.821892 7.126065 4.729969 3.499250 0.000000 36 H 7.842638 8.806907 8.543788 5.247771 5.211170 37 H 9.099033 8.376428 9.216661 5.630111 6.805284 38 H 10.992003 9.096638 10.831926 7.005980 8.928807 39 H 9.429617 7.383684 9.447083 5.001451 8.073534 40 H 7.129175 6.497632 7.548238 2.761011 5.623719 41 H 3.366817 5.165635 4.088599 3.167188 4.521404 42 H 3.386796 7.828237 4.644881 6.929810 6.061206 43 H 2.135332 7.911242 3.972572 6.557254 4.570028 44 H 2.816186 5.159384 2.707803 3.629674 2.568549 45 H 4.111750 4.597305 3.801699 2.534717 3.068197 46 H 4.260637 7.379434 6.166114 2.657988 3.061182 47 H 4.436050 8.580450 6.759964 3.902142 2.514658 48 H 3.080726 7.836365 5.637010 3.751677 2.474190 36 37 38 39 40 36 H 0.000000 37 H 2.336883 0.000000 38 H 4.727240 2.458530 0.000000 39 H 6.290372 4.956413 4.301625 0.000000 40 H 4.745877 4.297050 4.956067 2.473172 0.000000 41 H 8.223291 8.795582 10.074093 7.347665 5.467012 42 H 11.094014 12.212328 13.883331 11.584538 9.516906 43 H 9.714104 11.119657 13.085253 11.537004 9.243504 44 H 5.988514 7.000712 8.947880 8.245485 6.077268 45 H 4.831494 5.442994 7.240731 6.601111 4.560139 46 H 5.819962 6.901608 8.477933 6.381281 4.040758 47 H 5.394361 7.007866 8.907730 7.552522 5.154309 48 H 6.715043 8.126593 9.938066 8.087198 5.700783 41 42 43 44 45 41 H 0.000000 42 H 4.287553 0.000000 43 H 4.950592 2.519661 0.000000 44 H 4.468586 5.976049 4.532026 0.000000 45 H 4.538837 7.175195 6.084313 1.772647 0.000000 46 H 3.518220 6.439769 6.086316 4.761935 4.406847 47 H 4.912635 6.913862 6.011041 4.912778 4.850479 48 H 3.563314 5.176672 4.579777 4.426518 4.754092 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774106 1.771561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322660 0.0729775 0.0655153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503182778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5078649648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000272 0.000020 -0.000039 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 9.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2365 1278. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 0.000000814 0.000000885 0.000004280 2 9 0.000001113 0.000000613 0.000000191 3 9 0.000001051 -0.000001289 -0.000002442 4 8 0.000000858 -0.000000056 -0.000004508 5 7 0.000002616 0.000002556 -0.000000691 6 7 0.000003406 0.000001857 0.000003526 7 7 0.000001768 0.000000779 -0.000001412 8 7 0.000005038 -0.000000862 -0.000001996 9 7 -0.000000298 -0.000002891 0.000000583 10 6 -0.000001382 -0.000006296 0.000000310 11 6 -0.000003566 -0.000002338 0.000001460 12 6 0.000005996 0.000001980 -0.000003255 13 6 -0.000002695 -0.000001267 0.000000810 14 6 0.000000574 -0.000001162 -0.000000858 15 6 -0.000001125 0.000000390 0.000000514 16 6 -0.000002280 0.000001395 -0.000000437 17 6 0.000003702 0.000000630 -0.000002350 18 6 -0.000004311 0.000000511 0.000006962 19 6 0.000004336 -0.000004103 -0.000002921 20 6 -0.000002272 0.000000255 -0.000000103 21 6 -0.000001429 0.000003327 -0.000006120 22 6 -0.000002225 -0.000002824 0.000000950 23 6 -0.000000603 -0.000001835 0.000001985 24 6 0.000001991 0.000000532 -0.000005344 25 6 -0.000002896 -0.000002750 0.000000013 26 6 -0.000002546 0.000002108 -0.000001348 27 6 -0.000001571 -0.000000166 0.000001334 28 6 0.000000090 0.000002216 0.000001854 29 6 -0.000001869 0.000002134 0.000000096 30 6 -0.000001108 0.000002359 0.000000203 31 6 0.000000799 -0.000000289 0.000003758 32 1 0.000001496 -0.000002057 0.000000425 33 1 0.000001314 0.000001156 0.000000952 34 1 -0.000001522 -0.000001685 0.000002353 35 1 0.000001520 0.000001746 0.000000366 36 1 -0.000000144 0.000000120 -0.000000064 37 1 0.000000034 -0.000000979 -0.000000760 38 1 0.000000085 -0.000001169 -0.000000383 39 1 -0.000001230 -0.000002006 -0.000001247 40 1 -0.000000568 -0.000000505 -0.000001850 41 1 -0.000000440 -0.000001133 0.000000043 42 1 -0.000000006 0.000001021 -0.000000571 43 1 -0.000000110 0.000001362 0.000001288 44 1 0.000000939 0.000001046 0.000001475 45 1 -0.000000165 0.000001291 0.000001664 46 1 -0.000001065 0.000000722 -0.000000237 47 1 -0.000001091 0.000002093 0.000000804 48 1 -0.000001024 0.000002580 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006962 RMS 0.000002133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005949 RMS 0.000001305 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -1.27D-08 DEPred=-1.39D-08 R= 9.11D-01 Trust test= 9.11D-01 RLast= 9.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00012 0.00272 0.00377 0.00509 Eigenvalues --- 0.00647 0.00808 0.00855 0.01062 0.01361 Eigenvalues --- 0.01555 0.01771 0.01866 0.01912 0.01957 Eigenvalues --- 0.02043 0.02083 0.02126 0.02142 0.02163 Eigenvalues --- 0.02184 0.02200 0.02226 0.02234 0.02268 Eigenvalues --- 0.02283 0.02325 0.02391 0.02584 0.02630 Eigenvalues --- 0.02658 0.03099 0.03414 0.03588 0.04367 Eigenvalues --- 0.04688 0.04915 0.05111 0.05347 0.05430 Eigenvalues --- 0.05580 0.05609 0.06060 0.06453 0.07156 Eigenvalues --- 0.07362 0.07474 0.08457 0.09277 0.11629 Eigenvalues --- 0.12970 0.13285 0.14196 0.14361 0.14891 Eigenvalues --- 0.15519 0.15588 0.15647 0.15841 0.15913 Eigenvalues --- 0.15973 0.16035 0.16066 0.16455 0.17384 Eigenvalues --- 0.17787 0.18246 0.18615 0.19049 0.19926 Eigenvalues --- 0.21381 0.21847 0.22061 0.22076 0.22531 Eigenvalues --- 0.22755 0.23243 0.23784 0.24426 0.24500 Eigenvalues --- 0.25025 0.25389 0.26436 0.27589 0.28329 Eigenvalues --- 0.28569 0.28816 0.29268 0.30116 0.30899 Eigenvalues --- 0.31107 0.32669 0.33938 0.34024 0.34435 Eigenvalues --- 0.34546 0.34620 0.34921 0.35261 0.35430 Eigenvalues --- 0.35451 0.35491 0.35542 0.35588 0.35680 Eigenvalues --- 0.35734 0.35841 0.36053 0.36413 0.36658 Eigenvalues --- 0.37701 0.38186 0.39350 0.39614 0.40277 Eigenvalues --- 0.42097 0.43154 0.43686 0.44245 0.44789 Eigenvalues --- 0.45902 0.46577 0.46804 0.47028 0.47843 Eigenvalues --- 0.47873 0.48141 0.48756 0.49342 0.51079 Eigenvalues --- 0.51886 0.52646 0.54487 0.55217 0.59979 Eigenvalues --- 0.61970 0.65286 1.26026 Eigenvalue 1 is 2.22D-10 Eigenvector: D65 D67 D63 D57 D58 1 0.25812 0.24129 0.22092 -0.20445 -0.19890 D59 D54 D2 D55 D75 1 -0.18832 -0.17734 -0.17688 -0.17179 -0.16858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-8.02204223D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00463 0.00338 0.72358 0.11059 0.15782 Iteration 1 RMS(Cart)= 0.00008690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 0.00000 3.27708 R2 3.24744 0.00000 -0.00001 0.00001 0.00000 3.24744 R3 2.56126 0.00000 0.00000 0.00001 0.00000 2.56126 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83955 0.00000 0.00001 0.00002 0.00003 1.83959 R7 2.55519 0.00000 0.00000 -0.00002 -0.00001 2.55517 R8 2.54159 0.00000 -0.00001 0.00000 -0.00001 2.54158 R9 2.73369 0.00000 -0.00001 -0.00001 -0.00002 2.73367 R10 2.49428 0.00000 -0.00001 0.00001 0.00000 2.49428 R11 2.56900 0.00000 0.00001 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00001 0.00002 2.49544 R13 2.46132 0.00000 0.00000 0.00001 0.00002 2.46134 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93588 0.00000 0.00001 0.00002 0.00003 2.93591 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90164 0.00000 -0.00001 0.00002 0.00001 2.90165 R24 2.84661 0.00000 0.00000 0.00002 0.00002 2.84663 R25 2.06416 0.00000 0.00000 0.00000 -0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06446 0.00000 0.00000 0.00000 -0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 -0.00001 -0.00001 -0.00002 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 -0.00001 -0.00001 0.00000 -0.00001 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71318 R33 2.64563 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61838 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00001 0.00001 0.00002 2.64461 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64351 0.00000 0.00001 0.00001 0.00002 2.64353 R40 2.61949 0.00000 0.00000 0.00001 0.00001 2.61950 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63579 0.00000 -0.00001 0.00001 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00001 0.00001 2.61810 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00001 -0.00001 -0.00001 2.61741 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 -0.00001 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00003 0.00003 1.86320 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25785 0.00000 -0.00001 -0.00001 -0.00002 2.25783 A6 1.78762 0.00000 -0.00001 0.00000 -0.00001 1.78761 A7 1.78548 0.00000 0.00000 -0.00002 -0.00002 1.78546 A8 1.95826 0.00000 -0.00001 0.00001 0.00000 1.95826 A9 2.00980 0.00000 0.00000 0.00001 0.00001 2.00982 A10 2.12248 0.00000 -0.00001 -0.00002 -0.00002 2.12246 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15089 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00001 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95464 0.00001 0.00002 -0.00002 0.00000 1.95464 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85842 A18 1.93029 0.00000 -0.00001 0.00001 0.00000 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89780 0.00000 -0.00002 -0.00001 -0.00003 1.89777 A21 1.91467 0.00000 0.00001 -0.00003 -0.00002 1.91466 A22 1.92935 0.00000 0.00000 0.00006 0.00006 1.92941 A23 1.86861 0.00000 0.00000 0.00002 0.00002 1.86863 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 -0.00001 -0.00003 -0.00004 1.90763 A26 1.92727 0.00000 0.00000 -0.00001 -0.00002 1.92726 A27 1.94335 0.00000 0.00000 0.00001 0.00001 1.94336 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88967 0.00000 0.00001 -0.00002 -0.00002 1.88965 A33 1.92178 0.00000 0.00000 -0.00001 0.00000 1.92178 A34 1.92641 0.00000 -0.00001 0.00000 0.00000 1.92641 A35 1.92849 0.00000 -0.00001 -0.00001 -0.00002 1.92846 A36 1.89917 0.00000 0.00000 0.00001 0.00001 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00001 1.89597 A38 1.89129 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14461 0.00000 0.00001 0.00002 0.00003 2.14464 A41 2.15394 0.00000 -0.00001 -0.00002 -0.00003 2.15392 A42 1.92601 0.00000 0.00000 0.00001 0.00001 1.92602 A43 2.11060 0.00000 -0.00001 0.00001 0.00000 2.11060 A44 2.24634 0.00000 0.00000 -0.00001 -0.00001 2.24633 A45 1.99293 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08170 0.00000 -0.00001 0.00001 0.00000 2.08170 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20851 A48 2.11369 0.00000 -0.00001 -0.00001 -0.00001 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07908 0.00000 0.00000 0.00001 0.00001 2.07910 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 -0.00002 -0.00002 2.09971 A53 2.07680 0.00000 0.00000 0.00002 0.00002 2.07682 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09195 0.00000 0.00001 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00001 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 -0.00001 -0.00001 2.04408 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06980 A73 2.07586 0.00000 0.00000 0.00001 0.00001 2.07587 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11926 0.00000 0.00001 0.00000 0.00001 2.11927 A78 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D67 0.30788 0.00000 -0.00006 0.00017 0.00011 0.30799 D68 -2.84829 0.00000 -0.00005 0.00007 0.00002 -2.84828 D69 -0.01459 0.00000 -0.00001 -0.00006 -0.00007 -0.01466 D70 3.13829 0.00000 -0.00001 -0.00001 -0.00002 3.13827 D71 3.10363 0.00000 -0.00002 -0.00004 -0.00006 3.10357 D72 -0.02668 0.00000 -0.00002 0.00001 -0.00001 -0.02669 D73 2.83204 0.00000 0.00007 -0.00016 -0.00008 2.83195 D74 -0.30789 0.00000 0.00009 -0.00015 -0.00006 -0.30795 D75 -0.32136 0.00000 0.00007 -0.00021 -0.00014 -0.32149 D76 2.82191 0.00000 0.00009 -0.00020 -0.00012 2.82179 D77 3.13135 0.00000 0.00001 0.00000 0.00001 3.13137 D78 -0.02957 0.00000 0.00004 0.00003 0.00006 -0.02951 D79 -0.01190 0.00000 0.00000 -0.00001 -0.00001 -0.01191 D80 3.11036 0.00000 0.00003 0.00002 0.00004 3.11041 D81 -3.13495 0.00000 -0.00005 -0.00001 -0.00006 -3.13500 D82 0.00076 0.00000 -0.00002 0.00001 -0.00001 0.00075 D83 0.00828 0.00000 -0.00003 0.00000 -0.00004 0.00825 D84 -3.13920 0.00000 -0.00001 0.00002 0.00001 -3.13919 D85 0.00724 0.00000 0.00003 0.00002 0.00005 0.00729 D86 3.13901 0.00000 0.00001 0.00002 0.00002 3.13903 D87 -3.11527 0.00000 0.00001 -0.00001 0.00000 -3.11527 D88 0.01649 0.00000 -0.00002 -0.00001 -0.00003 0.01647 D89 3.13894 0.00000 -0.00003 -0.00005 -0.00008 3.13886 D90 0.00112 0.00000 -0.00003 -0.00001 -0.00004 0.00108 D91 0.00714 0.00000 -0.00001 -0.00004 -0.00005 0.00709 D92 -3.13067 0.00000 0.00000 -0.00001 -0.00002 -3.13069 D93 3.14070 0.00000 0.00000 0.00003 0.00003 3.14073 D94 0.00183 0.00000 0.00002 0.00002 0.00004 0.00186 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13964 0.00000 0.00002 -0.00001 0.00000 3.13964 D97 -0.00009 0.00000 0.00004 0.00001 0.00004 -0.00005 D98 -3.13577 0.00000 0.00001 -0.00001 0.00000 -3.13577 D99 3.13877 0.00000 0.00002 0.00002 0.00004 3.13881 D100 0.00310 0.00000 -0.00001 0.00000 -0.00001 0.00309 D101 -3.10865 0.00000 0.00000 -0.00001 -0.00001 -3.10866 D102 0.02606 0.00000 0.00001 0.00001 0.00002 0.02609 D103 0.00133 0.00000 0.00001 -0.00001 0.00000 0.00133 D104 3.13604 0.00000 0.00002 0.00001 0.00003 3.13607 D105 -0.02358 0.00000 -0.00001 -0.00001 -0.00002 -0.02360 D106 3.10728 0.00000 0.00000 -0.00001 0.00000 3.10728 D107 -3.13275 0.00000 -0.00002 -0.00001 -0.00003 -3.13278 D108 -0.00189 0.00000 -0.00001 -0.00001 -0.00001 -0.00190 D109 3.13979 0.00000 0.00002 0.00000 0.00002 3.13981 D110 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00011 D111 0.00513 0.00000 0.00001 -0.00002 -0.00001 0.00512 D112 -3.13455 0.00000 -0.00002 -0.00001 -0.00003 -3.13458 D113 -3.14074 0.00000 -0.00003 0.00001 -0.00002 -3.14076 D114 -0.00011 0.00000 -0.00001 -0.00001 -0.00003 -0.00014 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13957 0.00000 0.00002 -0.00003 -0.00001 3.13956 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14121 0.00000 0.00002 -0.00002 0.00000 3.14120 D119 -3.14008 0.00000 -0.00001 0.00001 0.00000 -3.14008 D120 0.00059 0.00000 0.00000 0.00000 0.00001 0.00059 D121 3.13202 0.00000 0.00001 0.00002 0.00003 3.13205 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13973 0.00000 -0.00001 0.00002 0.00001 -3.13972 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000549 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-1.267460D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991830 7.925763 6.672836 2 9 0 -2.016654 10.808451 2.836506 3 9 0 2.401831 9.484231 -0.008818 4 8 0 1.073614 8.395212 4.460059 5 7 0 1.118811 11.162762 5.088396 6 7 0 2.141240 10.899690 5.933211 7 7 0 2.716590 12.529665 4.474492 8 7 0 -0.509370 7.358255 6.484902 9 7 0 3.786681 4.284994 11.984664 10 6 0 3.070546 11.743863 5.525850 11 6 0 1.482620 12.129687 4.227248 12 6 0 -0.105842 10.394612 5.141476 13 6 0 -0.065383 9.168553 4.188133 14 6 0 -1.363895 8.315562 4.368377 15 6 0 -1.368350 7.099423 3.430982 16 6 0 -1.496665 7.856819 5.797040 17 6 0 -2.208125 7.236668 8.038157 18 6 0 -0.889423 7.008985 7.764267 19 6 0 2.996930 4.748156 11.272955 20 6 0 0.111114 6.432728 8.681756 21 6 0 -0.107181 6.404047 10.064336 22 6 0 0.833352 5.849653 10.917519 23 6 0 2.017860 5.320631 10.392564 24 6 0 2.251779 5.352496 9.013731 25 6 0 1.301995 5.905683 8.169111 26 6 0 0.056858 9.654392 2.746467 27 6 0 1.182330 9.332426 1.990244 28 6 0 1.304657 9.809493 0.695300 29 6 0 0.340861 10.608810 0.103165 30 6 0 -0.787594 10.936525 0.846388 31 6 0 -0.908066 10.458324 2.139768 32 1 0 4.036130 11.799163 6.008015 33 1 0 0.825529 12.505718 3.456300 34 1 0 0.919407 7.960293 5.317207 35 1 0 -2.220460 8.950697 4.131672 36 1 0 -2.756343 7.022994 8.943481 37 1 0 -1.010094 6.833121 10.484810 38 1 0 0.659214 5.832773 11.987211 39 1 0 3.171001 4.943600 8.610166 40 1 0 1.477310 5.927232 7.100033 41 1 0 1.958706 8.715551 2.422253 42 1 0 0.471891 10.964851 -0.911384 43 1 0 -1.573509 11.558524 0.434957 44 1 0 -0.944838 11.045769 4.893679 45 1 0 -0.215894 10.058835 6.173053 46 1 0 -0.485727 6.482587 3.612081 47 1 0 -2.261935 6.493599 3.598166 48 1 0 -1.361045 7.421144 2.387177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896763 0.000000 3 F 8.727251 5.419634 0.000000 4 O 4.652376 4.243748 4.787587 0.000000 5 N 5.466807 3.876555 5.517717 2.838341 0.000000 6 N 5.978269 5.185170 6.113848 3.095547 1.352140 7 N 7.656023 5.296147 5.428978 4.448964 2.190480 8 N 2.553427 5.242761 7.427198 2.771481 4.367547 9 N 9.349809 12.646066 13.145094 8.993015 10.098502 10 C 7.255747 5.829852 6.015453 4.041919 2.082862 11 C 6.608675 3.990582 5.078153 3.764013 1.344945 12 C 4.095022 3.022475 5.800237 2.419307 1.446597 13 C 4.035142 2.885069 4.878647 1.403322 2.487902 14 C 2.848271 2.997869 5.891207 2.440532 3.845621 15 C 3.718621 3.811901 5.633276 2.949789 5.044175 16 C 1.734154 4.212753 7.180162 2.946815 4.274593 17 C 1.718473 6.312803 9.542382 4.991475 5.931594 18 C 2.540043 6.323719 8.796593 4.085698 5.333587 19 C 8.192895 11.534161 12.250019 7.963398 9.106221 20 C 3.986625 7.605347 9.491319 4.753995 6.025023 21 C 4.705220 8.676774 10.828256 6.063575 6.993455 22 C 6.079439 9.900252 11.621322 6.945242 7.892356 23 C 6.761663 10.172880 11.210341 6.748279 7.941850 24 C 6.292609 9.281437 9.924724 5.601975 7.102891 25 C 4.975590 7.967888 8.994119 4.472917 6.096002 26 C 5.262987 2.374745 3.622078 2.357058 2.981200 27 C 6.428762 3.623301 2.346588 2.643894 3.598988 28 C 7.598629 4.076001 1.343640 4.028272 4.600561 29 C 7.840035 3.615091 2.350492 4.941605 5.075884 30 C 6.918876 2.342554 3.607349 4.793848 4.656199 31 C 5.595055 1.355359 4.064566 3.683373 3.646761 32 H 8.052170 6.904794 6.650724 4.770698 3.124334 33 H 6.774535 3.367917 4.860160 4.238554 2.133842 34 H 4.139650 4.783967 5.734676 0.973467 3.216819 35 H 2.846579 2.273817 6.228474 3.356683 4.118164 36 H 2.454847 7.223017 10.621116 6.054141 6.856834 37 H 4.433090 8.678304 11.348385 6.563504 7.238737 38 H 6.778887 10.754211 12.659959 7.962150 8.730043 39 H 7.115267 9.728483 9.772198 5.791032 7.435881 40 H 4.914248 7.362863 8.002672 3.636394 5.620141 41 H 6.572597 4.511688 2.587921 2.244696 3.715183 42 H 8.874334 4.501554 2.594519 5.984773 6.037800 43 H 7.356611 2.554686 4.505880 5.763267 5.390705 44 H 4.134007 2.331753 6.137840 3.359706 2.076114 45 H 3.536326 3.864868 6.737818 2.713820 2.043666 46 H 4.210882 4.653854 5.518947 2.609357 5.163147 47 H 3.469501 4.388421 6.610970 3.935083 5.954100 48 H 4.613131 3.479306 4.914911 3.342635 5.238890 6 7 8 9 10 6 N 0.000000 7 N 2.261793 0.000000 8 N 4.457786 6.418103 0.000000 9 N 9.114920 11.203677 7.625508 0.000000 10 C 1.319916 1.359457 5.741875 9.892616 0.000000 11 C 2.203856 1.320528 5.641949 11.270555 2.087280 12 C 2.435431 3.601311 3.344711 9.965359 3.472414 13 C 3.303228 4.372465 2.957946 9.973637 4.272676 14 C 4.627353 5.866880 2.475141 10.039011 5.723395 15 C 5.746337 6.874821 3.182965 10.375974 6.757447 16 C 4.744677 6.429319 1.302486 8.885852 6.003504 17 C 6.063457 8.060294 2.305028 7.760476 7.381792 18 C 5.260729 7.369115 1.379567 6.862786 6.565892 19 C 8.190631 10.336806 6.483225 1.159636 9.053979 20 C 5.624025 7.852529 2.463284 5.388113 6.850265 21 C 6.506336 8.760322 3.726208 4.831170 7.694767 22 C 7.215038 9.470045 4.871024 3.508434 8.295592 23 C 7.143315 9.353180 5.080219 2.595391 8.127174 24 C 6.346115 8.504851 4.247587 3.510260 7.327022 25 C 5.535674 7.715467 2.868374 4.833088 6.648229 26 C 4.006339 4.281056 4.423658 11.317522 4.601432 27 C 4.350036 4.329870 5.192413 11.495549 4.677703 28 C 5.415174 4.865714 6.543603 12.811333 5.494940 29 C 6.108634 5.333129 7.212181 13.893680 6.176167 30 C 5.869855 5.289663 6.683881 13.756019 6.118366 31 C 4.887053 4.783254 5.352529 12.532862 5.380290 32 H 2.098870 2.150933 6.372649 9.604442 1.080692 33 H 3.231952 2.147883 6.119702 12.209903 3.146993 34 H 3.242282 4.981887 1.940970 8.135359 4.357331 35 H 5.105736 6.107454 3.316834 10.932703 6.143309 36 H 6.933745 8.958141 3.347521 7.717292 8.241325 37 H 6.869130 9.080898 4.065188 5.634852 8.084447 38 H 8.032494 10.272395 5.828215 3.489509 9.083209 39 H 6.610711 8.652090 4.887989 3.492859 7.467708 40 H 5.150497 7.212586 2.524502 5.647102 6.232949 41 H 4.138914 4.396992 4.943558 10.696309 4.476514 42 H 7.045527 6.041107 8.287065 14.896858 6.985546 43 H 6.668149 5.972094 7.441537 14.663956 6.893387 44 H 3.259731 3.972874 4.039725 10.880139 4.124353 45 H 2.514089 4.193993 2.734320 9.117712 3.749517 46 H 5.639095 6.896792 3.003407 9.653136 6.632542 47 H 6.652370 7.873230 3.486023 10.573412 7.727651 48 H 6.077881 6.861558 4.185768 11.333414 6.940905 11 12 13 14 15 11 C 0.000000 12 C 2.523789 0.000000 13 C 3.341581 1.553616 0.000000 14 C 4.761315 2.550065 1.564038 0.000000 15 C 5.836576 3.921478 2.559745 1.535487 0.000000 16 C 5.440385 2.967246 2.521467 1.506370 2.487638 17 C 7.217082 4.773151 4.811051 3.917145 4.685095 18 C 6.660232 4.353792 4.258111 3.669378 4.360608 19 C 10.316110 8.894081 8.894513 8.911586 9.277966 20 C 7.360639 5.317628 5.263889 4.932134 5.495809 21 C 8.329588 6.337126 6.494152 6.138174 6.787892 22 C 9.198919 7.409548 7.556947 7.334839 7.903015 23 C 9.201133 7.604559 7.592191 7.529721 7.943182 24 C 8.332607 6.780536 6.574034 6.590309 6.879257 25 C 7.369473 5.594556 5.325808 5.230685 5.568269 26 C 3.217545 2.512065 1.526232 2.538030 3.004604 27 C 3.594306 3.566216 2.532659 3.629434 3.683476 28 C 4.229613 4.701101 3.806270 4.779591 4.687579 29 C 4.541447 5.062609 4.350441 5.133927 5.129480 30 C 4.243551 4.382493 3.848971 4.427864 4.662698 31 C 3.586978 3.107712 2.563089 3.125045 3.627851 32 H 3.130621 4.458653 5.201393 6.632056 7.611640 33 H 1.080523 2.857278 3.530719 4.814859 5.834532 34 H 4.346156 2.647249 1.924710 2.497991 3.087518 35 H 4.881385 2.752491 2.166796 1.092305 2.155057 36 H 8.141866 5.731335 5.870095 4.953910 5.685069 37 H 8.568799 6.484836 6.781951 6.303456 7.067938 38 H 10.027270 8.261947 8.513406 8.264614 8.883944 39 H 8.584896 7.244518 6.919449 7.065987 7.216455 40 H 6.835450 5.128333 4.622253 4.608526 4.788919 41 H 3.891143 3.804706 2.724056 3.871313 3.833889 42 H 5.365068 6.107050 5.433270 6.185848 6.097882 43 H 4.903837 5.065576 4.698163 5.102209 5.376043 44 H 2.740724 1.090561 2.189790 2.811687 4.229951 45 H 3.310519 1.090416 2.180634 2.759305 4.195858 46 H 6.011869 4.217500 2.779017 2.168630 1.091928 47 H 6.795803 4.716827 3.511165 2.172384 1.092460 48 H 5.800230 4.243020 2.824114 2.173740 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226554 1.365953 0.000000 19 C 7.735749 6.614318 5.703156 0.000000 20 C 3.596466 2.537599 1.474766 4.228478 0.000000 21 C 4.717100 3.035231 2.503632 3.719978 1.400002 22 C 5.973022 4.411929 3.775580 2.453712 2.420794 23 C 6.316880 5.203208 4.267409 1.435755 2.792724 24 C 5.538011 4.938886 3.764608 2.454500 2.420652 25 C 4.155255 3.756276 2.486662 3.721091 1.399563 26 C 3.866614 6.243198 5.750821 10.267238 6.753497 27 C 4.883250 7.243248 6.559717 10.510805 7.371030 28 C 6.139062 8.536780 7.913730 11.847687 8.752745 29 C 6.585603 8.990705 8.553644 12.890545 9.543828 30 C 5.873358 8.211480 7.955689 12.701647 9.082117 31 C 4.526579 6.845452 6.597975 11.457317 7.748661 32 H 6.796941 7.995534 7.091637 8.860939 7.166120 33 H 5.699466 7.613105 7.191225 11.224742 8.043443 34 H 2.465431 4.208166 3.188253 7.078478 3.782457 35 H 2.119882 4.265990 4.328700 9.791855 5.699093 36 H 3.490293 1.079727 2.208196 6.610710 2.939256 37 H 4.822851 2.753949 2.728890 4.585247 2.160654 38 H 6.860232 5.078147 4.649194 2.674223 3.403879 39 H 6.179613 5.875401 4.633401 2.675620 3.403752 40 H 3.776986 4.022080 2.685670 4.594860 2.150317 41 H 4.905731 7.147584 6.289779 9.754643 6.914206 42 H 7.651015 10.058634 9.631665 13.909753 10.615961 43 H 6.516169 8.768684 8.653615 13.591623 9.855020 44 H 3.360056 5.098322 4.953682 9.792478 6.061741 45 H 2.575002 3.925841 3.505308 8.033340 4.421445 46 H 2.772103 4.808892 4.204844 8.592214 5.104929 47 H 2.697973 4.502063 4.416538 9.465972 5.610522 48 H 3.440258 5.717093 5.413446 10.251530 6.539567 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407763 1.399465 0.000000 24 C 2.788229 2.425595 1.398897 0.000000 25 C 2.413715 2.788640 2.408005 1.386178 0.000000 26 C 8.008924 9.046827 9.004988 7.912180 6.708819 27 C 8.685000 9.588938 9.348347 8.143275 7.066490 28 C 10.068226 10.972521 10.709596 9.484627 8.431938 29 C 10.821539 11.825497 11.689691 10.520391 9.386302 30 C 10.294508 11.398746 11.425336 10.350104 9.126775 31 C 8.937414 10.065848 10.152121 9.127183 7.871714 32 H 7.920105 8.352108 8.078927 7.333332 6.846820 33 H 9.042483 9.998653 10.057777 9.169941 8.123920 34 H 5.100100 5.985458 5.825261 4.715942 3.535697 35 H 6.793223 8.061635 8.386864 7.535414 6.162849 36 H 2.942358 4.261392 5.271707 5.279847 4.279969 37 H 1.084506 2.133714 3.385948 3.872484 3.401228 38 H 2.147361 1.083905 2.156643 3.407126 3.872514 39 H 3.872207 3.407258 2.156113 1.083987 2.147863 40 H 3.394857 3.872196 3.391300 2.142980 1.083572 41 H 8.246962 9.036003 8.663419 7.405648 6.430631 42 H 11.899693 12.892589 12.728962 11.540123 10.427830 43 H 11.020150 12.176547 12.286707 11.258018 10.002013 44 H 6.998782 8.151578 8.473047 7.720528 6.495937 45 H 5.339605 6.428692 6.726404 6.025652 4.851485 46 H 6.463827 7.450503 7.320726 6.160265 4.929025 47 H 6.816330 7.972979 8.115192 7.141714 5.825872 48 H 7.845090 8.947161 8.939540 7.825792 6.543636 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405897 1.385437 0.000000 29 C 2.824644 2.428640 1.385075 0.000000 30 C 2.442798 2.786062 2.381290 1.390391 0.000000 31 C 1.394801 2.379026 2.720958 2.393787 1.384205 32 H 5.574257 5.511030 6.296401 7.066767 7.117222 33 H 3.037232 3.513746 3.888742 3.882870 3.446182 34 H 3.197291 3.608401 4.992993 5.876699 5.635604 35 H 2.756839 4.038615 4.997262 5.053570 4.097525 36 H 7.296666 8.318301 9.606705 10.030052 9.206227 37 H 8.305414 9.122001 10.490536 11.129216 10.477910 38 H 10.017932 10.604743 11.989084 12.811808 12.339346 39 H 8.140787 8.187794 9.476563 10.605345 10.576477 40 H 5.904485 6.147545 7.491486 8.494990 8.326517 41 H 2.145592 1.081631 2.146358 3.402943 3.867588 42 H 3.907611 3.404259 2.147041 1.083164 2.162606 43 H 3.409823 3.868990 3.377977 2.162604 1.083430 44 H 2.747699 3.986268 4.920873 4.979255 4.051818 45 H 3.461136 4.469742 5.690344 6.120130 5.428678 46 H 3.332272 3.678907 4.772985 5.479184 5.251452 47 H 4.011584 4.744187 5.669423 5.993708 5.430060 48 H 2.669632 3.206136 3.958866 4.274857 3.880822 31 32 33 34 35 31 C 0.000000 32 H 6.419211 0.000000 33 H 2.988383 4.161542 0.000000 34 H 4.435756 4.992806 4.912502 0.000000 35 H 2.821878 7.125962 4.729942 3.499308 0.000000 36 H 7.842712 8.807182 8.543958 5.247812 5.211210 37 H 9.099023 8.376613 9.216714 5.630063 6.805253 38 H 10.992007 9.096822 10.832003 7.005926 8.928799 39 H 9.429582 7.383657 9.447179 5.001369 8.073511 40 H 7.129168 6.497665 7.548383 2.760989 5.623700 41 H 3.366815 5.165467 4.088852 3.167225 4.521376 42 H 3.386795 7.828024 4.644996 6.929862 6.061187 43 H 2.135330 7.911064 3.972539 6.557306 4.570012 44 H 2.816109 5.159399 2.707713 3.629732 2.568500 45 H 4.111700 4.597357 3.801650 2.534810 3.068141 46 H 4.260582 7.379274 6.166179 2.658095 3.061183 47 H 4.436094 8.580327 6.760040 3.902208 2.514693 48 H 3.080724 7.836263 5.637111 3.751828 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336906 0.000000 38 H 4.727256 2.458555 0.000000 39 H 6.290340 4.956423 4.301643 0.000000 40 H 4.745820 4.297036 4.956078 2.473180 0.000000 41 H 8.223312 8.795575 10.074101 7.347621 5.467000 42 H 11.094057 12.212317 13.883337 11.584497 9.516894 43 H 9.714170 11.119640 13.085253 11.536968 9.243494 44 H 5.988753 7.000814 8.947989 8.245536 6.077353 45 H 4.831716 5.443090 7.240846 6.601227 4.560304 46 H 5.819927 6.901610 8.477968 6.381300 4.040760 47 H 5.394172 7.007728 8.907630 7.552445 5.154202 48 H 6.714946 8.126536 9.938059 8.087228 5.700793 41 42 43 44 45 41 H 0.000000 42 H 4.287552 0.000000 43 H 4.950594 2.519671 0.000000 44 H 4.468606 5.975988 4.531925 0.000000 45 H 4.538921 7.175177 6.084236 1.772624 0.000000 46 H 3.518107 6.439679 6.086257 4.761923 4.406919 47 H 4.912602 6.913894 6.011097 4.912775 4.850488 48 H 3.563350 5.176680 4.579761 4.426476 4.754118 46 47 48 46 H 0.000000 47 H 1.776296 0.000000 48 H 1.774109 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5468256387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5043723729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000023 -0.000031 0.000054 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3002 901. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3585 3396. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000002671 0.000002220 2 9 0.000000573 0.000002690 -0.000001499 3 9 -0.000003555 0.000001345 -0.000000402 4 8 -0.000008838 -0.000008668 0.000000566 5 7 -0.000001025 0.000008422 0.000001068 6 7 0.000011178 -0.000001552 -0.000001979 7 7 -0.000008945 -0.000004643 0.000003637 8 7 -0.000000894 0.000003811 -0.000003003 9 7 -0.000002236 0.000000248 -0.000005249 10 6 0.000001558 -0.000004552 0.000006200 11 6 0.000006498 -0.000000243 -0.000003707 12 6 -0.000002682 -0.000003758 0.000000742 13 6 -0.000000091 0.000010683 0.000001809 14 6 0.000001999 -0.000002028 0.000008154 15 6 0.000002071 0.000006402 0.000004870 16 6 0.000011529 -0.000006965 -0.000000850 17 6 -0.000002479 0.000005591 0.000002770 18 6 -0.000001422 -0.000003555 -0.000005647 19 6 0.000000172 -0.000007529 0.000003001 20 6 -0.000000305 0.000000873 -0.000000369 21 6 0.000000657 -0.000004664 -0.000003199 22 6 0.000001809 -0.000001507 -0.000004048 23 6 0.000000055 0.000001616 -0.000004000 24 6 -0.000003810 0.000000803 0.000001296 25 6 0.000001702 -0.000001139 0.000001804 26 6 0.000001344 -0.000003042 0.000000613 27 6 -0.000000917 -0.000000979 -0.000001501 28 6 0.000004609 -0.000003406 0.000004907 29 6 -0.000000583 0.000004444 -0.000002776 30 6 0.000000161 0.000000987 0.000001414 31 6 -0.000001745 -0.000001655 0.000006499 32 1 0.000001850 -0.000000356 -0.000000447 33 1 0.000000572 -0.000000105 -0.000001442 34 1 -0.000004423 0.000007438 -0.000011336 35 1 0.000000558 0.000002585 -0.000001902 36 1 -0.000000942 0.000002194 0.000001083 37 1 0.000000584 0.000000512 0.000002115 38 1 0.000000662 -0.000000950 -0.000000085 39 1 -0.000001098 -0.000002205 -0.000001225 40 1 -0.000000734 -0.000001223 -0.000001313 41 1 -0.000000347 0.000000295 0.000000223 42 1 -0.000000928 0.000000935 -0.000000071 43 1 -0.000000694 0.000001668 0.000000614 44 1 0.000000550 0.000002138 -0.000000518 45 1 0.000002596 -0.000000497 0.000001711 46 1 -0.000001905 0.000000300 0.000000021 47 1 -0.000002164 0.000000491 0.000000402 48 1 -0.000000946 0.000001424 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011529 RMS 0.000003569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012521 RMS 0.000002512 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= 3.44D-09 DEPred=-1.27D-09 R=-2.72D+00 Trust test=-2.72D+00 RLast= 6.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00023 0.00214 0.00360 0.00592 Eigenvalues --- 0.00645 0.00823 0.00881 0.01173 0.01193 Eigenvalues --- 0.01502 0.01756 0.01888 0.01911 0.01962 Eigenvalues --- 0.02036 0.02080 0.02136 0.02146 0.02161 Eigenvalues --- 0.02171 0.02212 0.02229 0.02254 0.02273 Eigenvalues --- 0.02283 0.02333 0.02376 0.02545 0.02612 Eigenvalues --- 0.02654 0.03041 0.03410 0.03557 0.04413 Eigenvalues --- 0.04642 0.04864 0.05049 0.05355 0.05428 Eigenvalues --- 0.05572 0.05618 0.06304 0.06423 0.07112 Eigenvalues --- 0.07397 0.07930 0.08740 0.09211 0.11681 Eigenvalues --- 0.13063 0.13351 0.14201 0.14482 0.14885 Eigenvalues --- 0.15511 0.15574 0.15671 0.15850 0.15937 Eigenvalues --- 0.15981 0.16033 0.16073 0.16504 0.17337 Eigenvalues --- 0.18007 0.18352 0.18949 0.19715 0.20217 Eigenvalues --- 0.21287 0.21845 0.22052 0.22222 0.22540 Eigenvalues --- 0.22778 0.23242 0.23779 0.24458 0.24693 Eigenvalues --- 0.25056 0.25537 0.26555 0.27754 0.28277 Eigenvalues --- 0.28388 0.28609 0.29539 0.30113 0.30941 Eigenvalues --- 0.31382 0.33546 0.33959 0.34124 0.34434 Eigenvalues --- 0.34496 0.34564 0.34841 0.35131 0.35389 Eigenvalues --- 0.35461 0.35488 0.35532 0.35578 0.35615 Eigenvalues --- 0.35760 0.35861 0.36135 0.36415 0.36744 Eigenvalues --- 0.37106 0.38163 0.39296 0.39865 0.40440 Eigenvalues --- 0.42309 0.43445 0.43679 0.44279 0.45203 Eigenvalues --- 0.45949 0.46493 0.46919 0.47005 0.47676 Eigenvalues --- 0.47908 0.48177 0.48673 0.49407 0.51401 Eigenvalues --- 0.52170 0.53086 0.54864 0.55207 0.60320 Eigenvalues --- 0.61997 0.65390 1.26129 Eigenvalue 1 is 2.38D-09 Eigenvector: D6 D5 D76 D7 D75 1 -0.28173 -0.26771 -0.26352 -0.25996 -0.25726 D74 D73 D66 D64 D68 1 -0.22655 -0.22029 0.19563 0.18692 0.18611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-3.06048209D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04266 0.16048 -0.02937 0.70214 0.12408 Iteration 1 RMS(Cart)= 0.00026203 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 3.27708 0.00000 0.00000 0.00002 0.00003 3.27710 R2 3.24744 0.00000 -0.00001 -0.00001 -0.00002 3.24742 R3 2.56126 0.00000 0.00000 0.00000 -0.00001 2.56125 R4 2.53911 0.00000 -0.00001 -0.00001 -0.00001 2.53910 R5 2.65189 -0.00001 -0.00001 -0.00001 -0.00002 2.65187 R6 1.83959 -0.00001 -0.00002 -0.00003 -0.00005 1.83953 R7 2.55517 0.00001 0.00001 0.00000 0.00002 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73367 0.00000 0.00001 0.00000 0.00002 2.73369 R10 2.49428 -0.00001 -0.00001 -0.00002 -0.00003 2.49426 R11 2.56900 0.00000 0.00000 0.00001 0.00002 2.56902 R12 2.49544 -0.00001 -0.00001 -0.00002 -0.00003 2.49540 R13 2.46134 -0.00001 -0.00001 -0.00001 -0.00003 2.46131 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 -0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00001 0.00001 2.04191 R18 2.93591 0.00000 -0.00002 -0.00002 -0.00004 2.93587 R19 2.06086 0.00000 0.00001 0.00001 0.00002 2.06088 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 -0.00001 0.00000 0.00001 0.00000 2.95561 R22 2.88416 -0.00001 -0.00002 -0.00004 -0.00006 2.88410 R23 2.90165 -0.00001 -0.00002 -0.00003 -0.00005 2.90160 R24 2.84663 -0.00001 -0.00002 -0.00001 -0.00003 2.84660 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06345 0.00000 0.00000 -0.00001 -0.00002 2.06343 R27 2.06445 0.00000 0.00001 0.00001 0.00002 2.06447 R28 2.06412 0.00000 0.00000 0.00000 0.00001 2.06413 R29 2.58128 0.00000 0.00001 0.00000 0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 -0.00002 -0.00002 2.64560 R34 2.64479 0.00000 0.00000 -0.00002 -0.00002 2.64478 R35 2.61840 0.00000 -0.00001 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00001 0.00001 2.04943 R37 2.64461 0.00000 -0.00001 -0.00002 -0.00003 2.64458 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 -0.00001 -0.00001 -0.00002 2.64351 R40 2.61950 0.00000 -0.00001 0.00000 -0.00001 2.61949 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63359 0.00000 0.00000 0.00001 0.00002 2.63361 R44 2.63579 0.00000 -0.00001 -0.00002 -0.00003 2.63577 R45 2.61810 0.00000 -0.00001 -0.00001 -0.00002 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61741 0.00000 0.00001 0.00001 0.00002 2.61743 R48 2.62746 0.00000 0.00000 0.00000 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00001 0.00001 0.00002 2.61579 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00001 0.00002 1.56291 A2 1.86320 -0.00001 -0.00003 -0.00001 -0.00004 1.86316 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25783 0.00000 0.00001 -0.00001 0.00000 2.25784 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78546 0.00001 0.00001 0.00000 0.00002 1.78548 A8 1.95826 0.00000 0.00000 -0.00001 -0.00002 1.95825 A9 2.00982 0.00000 -0.00001 0.00000 0.00000 2.00981 A10 2.12246 0.00000 0.00002 0.00002 0.00003 2.12249 A11 2.15089 0.00000 -0.00001 -0.00002 -0.00003 2.15086 A12 1.92906 0.00000 -0.00001 -0.00001 -0.00002 1.92904 A13 2.14425 0.00000 0.00000 -0.00002 -0.00002 2.14423 A14 2.20986 0.00000 0.00001 0.00003 0.00003 2.20989 A15 1.95464 0.00001 0.00001 0.00000 0.00002 1.95466 A16 1.90276 0.00000 -0.00001 -0.00005 -0.00006 1.90270 A17 1.85842 0.00000 -0.00002 0.00000 -0.00002 1.85839 A18 1.93029 0.00000 -0.00001 -0.00005 -0.00005 1.93024 A19 1.91786 0.00000 0.00000 0.00006 0.00007 1.91792 A20 1.89777 0.00000 0.00002 0.00003 0.00005 1.89782 A21 1.91466 0.00001 0.00003 0.00008 0.00011 1.91476 A22 1.92941 -0.00001 -0.00006 -0.00006 -0.00012 1.92929 A23 1.86863 0.00000 -0.00002 -0.00001 -0.00003 1.86860 A24 1.91565 0.00000 0.00000 0.00001 0.00001 1.91566 A25 1.90763 0.00000 0.00003 -0.00003 0.00000 1.90764 A26 1.92726 0.00000 0.00001 0.00002 0.00003 1.92729 A27 1.94336 0.00000 -0.00001 -0.00002 -0.00004 1.94333 A28 1.92683 0.00000 0.00000 0.00003 0.00003 1.92686 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91510 0.00000 -0.00001 0.00002 0.00001 1.91511 A31 1.90283 0.00000 0.00000 -0.00002 -0.00002 1.90280 A32 1.88965 0.00000 0.00002 0.00002 0.00004 1.88969 A33 1.92178 0.00000 0.00001 0.00003 0.00004 1.92182 A34 1.92641 0.00000 0.00000 -0.00001 -0.00001 1.92640 A35 1.92846 0.00000 0.00001 -0.00001 0.00000 1.92846 A36 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89597 0.00000 0.00000 0.00001 0.00000 1.89597 A38 1.89130 0.00000 -0.00001 -0.00001 -0.00001 1.89129 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0.00000 0.00000 0.00006 0.00007 -1.06113 D48 -0.03114 -0.00001 -0.00007 -0.00015 -0.00022 -0.03136 D49 -3.13934 -0.00001 -0.00007 -0.00013 -0.00020 -3.13954 D50 2.04161 0.00000 -0.00003 -0.00007 -0.00011 2.04150 D51 -1.06659 0.00000 -0.00003 -0.00006 -0.00009 -1.06668 D52 -2.13256 0.00000 0.00000 -0.00007 -0.00007 -2.13263 D53 1.04243 0.00000 0.00000 -0.00006 -0.00006 1.04237 D54 1.00477 0.00000 0.00008 0.00013 0.00022 1.00498 D55 3.10190 0.00000 0.00007 0.00014 0.00022 3.10211 D56 -1.08967 0.00000 0.00007 0.00012 0.00019 -1.08948 D57 -1.13374 0.00000 0.00010 0.00010 0.00020 -1.13354 D58 0.96339 0.00000 0.00009 0.00011 0.00020 0.96358 D59 3.05500 0.00000 0.00009 0.00008 0.00017 3.05517 D60 3.08265 0.00000 0.00008 0.00008 0.00016 3.08281 D61 -1.10340 0.00000 0.00007 0.00009 0.00016 -1.10325 D62 0.98821 0.00000 0.00007 0.00007 0.00013 0.98834 D63 2.36796 0.00000 -0.00014 0.00008 -0.00006 2.36790 D64 -0.78831 0.00000 -0.00005 0.00022 0.00017 -0.78813 D65 -1.76693 0.00000 -0.00016 0.00008 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-3.13919 0.00000 -0.00002 0.00004 0.00002 -3.13917 D85 0.00729 0.00000 -0.00003 0.00001 -0.00002 0.00728 D86 3.13903 0.00000 -0.00002 0.00000 -0.00002 3.13901 D87 -3.11527 0.00000 0.00000 0.00003 0.00003 -3.11524 D88 0.01647 0.00000 0.00001 0.00002 0.00003 0.01650 D89 3.13886 0.00000 0.00005 0.00002 0.00007 3.13892 D90 0.00108 0.00000 0.00002 0.00001 0.00003 0.00110 D91 0.00709 0.00000 0.00004 0.00003 0.00007 0.00716 D92 -3.13069 0.00000 0.00001 0.00002 0.00003 -3.13066 D93 3.14073 0.00000 -0.00003 -0.00002 -0.00005 3.14068 D94 0.00186 0.00000 -0.00002 -0.00001 -0.00003 0.00184 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13964 0.00000 0.00001 0.00000 0.00001 3.13965 D97 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00006 D98 -3.13577 0.00000 0.00001 -0.00002 -0.00001 -3.13578 D99 3.13881 0.00000 -0.00002 -0.00002 -0.00004 3.13877 D100 0.00309 0.00000 0.00000 -0.00003 -0.00003 0.00305 D101 -3.10866 0.00000 0.00000 0.00001 0.00001 -3.10865 D102 0.02609 0.00000 -0.00001 0.00001 0.00000 0.02608 D103 0.00133 0.00000 0.00000 -0.00001 0.00000 0.00133 D104 3.13607 0.00000 -0.00001 0.00000 -0.00002 3.13606 D105 -0.02360 0.00000 0.00001 0.00001 0.00002 -0.02358 D106 3.10728 0.00000 0.00001 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00001 0.00002 0.00004 -3.13274 D108 -0.00190 0.00000 0.00001 0.00001 0.00002 -0.00188 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00011 D111 0.00512 0.00000 0.00001 0.00001 0.00002 0.00514 D112 -3.13458 0.00000 0.00001 0.00000 0.00001 -3.13457 D113 -3.14076 0.00000 0.00000 -0.00001 -0.00002 -3.14078 D114 -0.00014 0.00000 0.00002 0.00001 0.00002 -0.00011 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D116 3.13956 0.00000 0.00002 0.00001 0.00003 3.13959 D117 0.00053 0.00000 0.00001 0.00001 0.00002 0.00055 D118 3.14120 0.00000 0.00001 0.00001 0.00003 3.14123 D119 -3.14008 0.00000 -0.00001 -0.00001 -0.00002 -3.14010 D120 0.00059 0.00000 -0.00001 -0.00001 -0.00001 0.00058 D121 3.13205 0.00000 -0.00002 -0.00003 -0.00005 3.13200 D122 0.00097 0.00000 -0.00001 -0.00001 -0.00003 0.00094 D123 -0.00865 0.00000 -0.00002 -0.00003 -0.00005 -0.00870 D124 -3.13972 0.00000 -0.00002 -0.00001 -0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001148 0.000006 NO RMS Displacement 0.000262 0.000004 NO Predicted change in Energy=-4.634648D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991720 7.925603 6.672703 2 9 0 -2.016703 10.808337 2.836676 3 9 0 2.401787 9.484665 -0.008899 4 8 0 1.073609 8.394952 4.459775 5 7 0 1.118899 11.162661 5.088318 6 7 0 2.141489 10.899553 5.932944 7 7 0 2.716401 12.529852 4.474424 8 7 0 -0.509242 7.358146 6.484900 9 7 0 3.786405 4.284917 11.984973 10 6 0 3.070643 11.743856 5.525551 11 6 0 1.482440 12.129817 4.227315 12 6 0 -0.105696 10.394413 5.141507 13 6 0 -0.065313 9.168453 4.188062 14 6 0 -1.363803 8.315431 4.368330 15 6 0 -1.368249 7.099389 3.430854 16 6 0 -1.496516 7.856587 5.796950 17 6 0 -2.208109 7.236532 8.038074 18 6 0 -0.889377 7.008922 7.764252 19 6 0 2.996742 4.748123 11.273201 20 6 0 0.111113 6.432732 8.681825 21 6 0 -0.107112 6.404375 10.064413 22 6 0 0.833382 5.849997 10.917654 23 6 0 2.017753 5.320656 10.392751 24 6 0 2.251603 5.352212 9.013912 25 6 0 1.301877 5.905398 8.169230 26 6 0 0.056867 9.654406 2.746461 27 6 0 1.182356 9.332587 1.990184 28 6 0 1.304623 9.809774 0.695291 29 6 0 0.340748 10.609081 0.103245 30 6 0 -0.787716 10.936632 0.846522 31 6 0 -0.908127 10.458318 2.139876 32 1 0 4.036307 11.799209 6.007548 33 1 0 0.825178 12.505871 3.456514 34 1 0 0.919554 7.960250 5.317029 35 1 0 -2.220381 8.950568 4.131655 36 1 0 -2.756346 7.022874 8.943393 37 1 0 -1.009913 6.833728 10.484858 38 1 0 0.659309 5.833380 11.987360 39 1 0 3.170720 4.943055 8.610381 40 1 0 1.477127 5.926724 7.100132 41 1 0 1.958791 8.715739 2.422123 42 1 0 0.471710 10.965203 -0.911285 43 1 0 -1.573695 11.558591 0.435149 44 1 0 -0.944735 11.045563 4.893791 45 1 0 -0.215592 10.058608 6.173094 46 1 0 -0.485724 6.482437 3.611987 47 1 0 -2.261923 6.493634 3.597882 48 1 0 -1.360805 7.421198 2.387072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896522 0.000000 3 F 8.727222 5.419637 0.000000 4 O 4.652337 4.243690 4.787544 0.000000 5 N 5.466810 3.876524 5.517526 2.838544 0.000000 6 N 5.978416 5.185147 6.113522 3.095741 1.352149 7 N 7.655991 5.296046 5.428843 4.449312 2.190454 8 N 2.553424 5.242690 7.427355 2.771554 4.367565 9 N 9.349748 12.646044 13.145627 8.993345 10.098653 10 C 7.255843 5.829780 6.015101 4.042175 2.082850 11 C 6.608589 3.990512 5.078143 3.764358 1.344945 12 C 4.094963 3.022504 5.800155 2.419372 1.446605 13 C 4.035093 2.885028 4.878633 1.403309 2.487908 14 C 2.848195 2.997804 5.891257 2.440423 3.845636 15 C 3.718585 3.811802 5.633348 2.949548 5.044133 16 C 1.734169 4.212677 7.180201 2.946764 4.274656 17 C 1.718460 6.312605 9.542485 4.991576 5.931655 18 C 2.540006 6.323561 8.796757 4.085824 5.333605 19 C 8.192840 11.534114 12.250492 7.963703 9.106337 20 C 3.986579 7.605215 9.491584 4.754199 6.025044 21 C 4.705188 8.676497 10.828406 6.063701 6.993276 22 C 6.079403 9.900016 11.621542 6.945408 7.892216 23 C 6.761607 10.172795 11.210743 6.748548 7.941912 24 C 6.292538 9.281486 9.925262 5.602329 7.103141 25 C 4.975520 7.967931 8.994595 4.473258 6.096254 26 C 5.262891 2.374740 3.622081 2.356997 2.981114 27 C 6.428725 3.623309 2.346588 2.643835 3.598837 28 C 7.598560 4.076010 1.343633 4.028204 4.600378 29 C 7.839910 3.615097 2.350483 4.941539 5.075719 30 C 6.918694 2.342559 3.607338 4.793774 4.656083 31 C 5.594866 1.355354 4.064574 3.683298 3.646675 32 H 8.052355 6.904722 6.650293 4.770969 3.124331 33 H 6.774322 3.367804 4.860295 4.238856 2.133839 34 H 4.139701 4.783864 5.734663 0.973438 3.216750 35 H 2.846479 2.273711 6.228474 3.356597 4.118173 36 H 2.454863 7.222797 10.621218 6.054253 6.856892 37 H 4.433089 8.677894 11.348396 6.563544 7.238380 38 H 6.778863 10.753895 12.660108 7.962275 8.729790 39 H 7.115185 9.728646 9.772894 5.791458 7.436289 40 H 4.914144 7.363020 8.003266 3.636820 5.620566 41 H 6.572618 4.511693 2.587926 2.244656 3.715029 42 H 8.874198 4.501557 2.594512 5.984710 6.037638 43 H 7.356391 2.554696 4.505864 5.763198 5.390622 44 H 4.133864 2.331762 6.137750 3.359734 2.076087 45 H 3.536412 3.864942 6.737738 2.713899 2.043658 46 H 4.210787 4.653861 5.519231 2.609211 5.163223 47 H 3.469534 4.388193 6.611001 3.934927 5.954089 48 H 4.613128 3.479233 4.914842 3.342255 5.238722 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457868 6.418203 0.000000 9 N 9.115164 11.204116 7.625492 0.000000 10 C 1.319903 1.359465 5.741984 9.893038 0.000000 11 C 2.203874 1.320511 5.642014 11.270845 2.087288 12 C 2.435442 3.601296 3.344618 9.965310 3.472408 13 C 3.303224 4.372521 2.957997 9.973789 4.272680 14 C 4.627393 5.866913 2.475184 10.039070 5.723423 15 C 5.746299 6.874834 3.183088 10.376159 6.757410 16 C 4.744810 6.429398 1.302471 8.885816 6.003621 17 C 6.063687 8.060375 2.305057 7.760428 7.382003 18 C 5.260879 7.369211 1.379566 6.862771 6.566060 19 C 8.190842 10.337179 6.483207 1.159633 9.054348 20 C 5.624168 7.852683 2.463273 5.388104 6.850468 21 C 6.506294 8.760233 3.726165 4.831163 7.694768 22 C 7.215018 9.470028 4.870981 3.508418 8.295642 23 C 7.143478 9.353460 5.080194 2.595392 8.127466 24 C 6.346454 8.505381 4.247580 3.510262 7.327523 25 C 5.536019 7.715949 2.868379 4.833088 6.648696 26 C 4.006209 4.281024 4.423711 11.317728 4.601303 27 C 4.349790 4.329809 5.192532 11.495905 4.677463 28 C 5.414884 4.865572 6.543711 12.811721 5.494625 29 C 6.108390 5.332945 7.212252 13.893994 6.175876 30 C 5.869694 5.289505 6.683893 13.756199 6.118158 31 C 4.886942 4.783155 5.352514 12.532974 5.380149 32 H 2.098877 2.150921 6.372826 9.605032 1.080690 33 H 3.231971 2.147892 6.119711 12.210141 3.147014 34 H 3.242218 4.981958 1.941111 8.135625 4.357331 35 H 5.105790 6.107420 3.316861 10.932720 6.143316 36 H 6.933991 8.958206 3.347547 7.717202 8.241548 37 H 6.868929 9.080560 4.065139 5.634842 8.084245 38 H 8.032367 10.272223 5.828163 3.489481 9.083128 39 H 6.611191 8.652863 4.887990 3.492862 7.468405 40 H 5.150993 7.213283 2.524509 5.647120 6.233588 41 H 4.138633 4.396973 4.943724 10.696750 4.476267 42 H 7.045277 6.040912 8.287139 14.897211 6.985242 43 H 6.668034 5.971936 7.441525 14.664087 6.893214 44 H 3.259744 3.972770 4.039594 10.880022 4.124317 45 H 2.514098 4.193937 2.734218 9.117534 3.749495 46 H 5.639149 6.897002 3.003506 9.653345 6.632647 47 H 6.652418 7.873244 3.486280 10.573741 7.727677 48 H 6.077682 6.861414 4.185849 11.333567 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341669 1.553597 0.000000 14 C 4.761357 2.550059 1.564039 0.000000 15 C 5.836607 3.921423 2.559694 1.535461 0.000000 16 C 5.440444 2.967246 2.521479 1.506355 2.487611 17 C 7.217082 4.773097 4.811079 3.917129 4.685152 18 C 6.660255 4.353676 4.258144 3.669377 4.360716 19 C 10.316347 8.894007 8.894644 8.911637 9.278147 20 C 7.360704 5.317497 5.263953 4.932157 5.495967 21 C 8.329410 6.336829 6.494103 6.138140 6.788050 22 C 9.198806 7.409281 7.556931 7.334822 7.903185 23 C 9.201295 7.604446 7.592290 7.529757 7.943357 24 C 8.333009 6.780572 6.574239 6.590390 6.879425 25 C 7.369849 5.594606 5.326015 5.230769 5.568429 26 C 3.217584 2.512028 1.526202 2.538034 3.004573 27 C 3.594343 3.566145 2.532644 3.629478 3.683515 28 C 4.229587 4.701025 3.806240 4.779621 4.687615 29 C 4.541371 5.062557 4.350405 5.133934 5.129482 30 C 4.243473 4.382472 3.848924 4.427834 4.662642 31 C 3.586937 3.107695 2.563035 3.124998 3.627773 32 H 3.130617 4.458662 5.201412 6.632113 7.611628 33 H 1.080530 2.857268 3.530792 4.814855 5.834537 34 H 4.346217 2.647091 1.924651 2.497979 3.087520 35 H 4.881358 2.752523 2.166788 1.092310 2.155020 36 H 8.141840 5.731278 5.870122 4.953895 5.685134 37 H 8.568385 6.484403 6.781803 6.303380 7.068095 38 H 10.027011 8.261594 8.513332 8.264573 8.884119 39 H 8.585516 7.244672 6.919740 7.066102 7.216614 40 H 6.836042 5.128527 4.622563 4.608638 4.789041 41 H 3.891215 3.804616 2.724058 3.871382 3.833970 42 H 5.364989 6.107003 5.433235 6.185850 6.097880 43 H 4.903753 5.065585 4.698120 5.102163 5.375959 44 H 2.740616 1.090571 2.189743 2.811645 4.229874 45 H 3.310479 1.090419 2.180667 2.759389 4.195888 46 H 6.012088 4.217512 2.779081 2.168627 1.091920 47 H 6.795807 4.716797 3.511135 2.172361 1.092470 48 H 5.800140 4.242902 2.823963 2.173717 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.431763 0.000000 18 C 2.226529 1.365957 0.000000 19 C 7.735712 6.614279 5.703144 0.000000 20 C 3.596435 2.537578 1.474760 4.228473 0.000000 21 C 4.717055 3.035246 2.503629 3.719980 1.399992 22 C 5.972975 4.411929 3.775572 2.453705 2.420781 23 C 6.316836 5.203171 4.267394 1.435760 2.792714 24 C 5.537972 4.938820 3.764584 2.454494 2.420640 25 C 4.155220 3.756211 2.486637 3.721087 1.399555 26 C 3.866605 6.243188 5.750843 10.267413 6.753568 27 C 4.883277 7.243319 6.559829 10.511123 7.371213 28 C 6.139075 8.536821 7.913824 11.848027 8.752920 29 C 6.585593 8.990677 8.553676 12.890812 9.543933 30 C 5.873314 8.211376 7.955642 12.701787 9.082125 31 C 4.526521 6.845334 6.597900 11.457396 7.748631 32 H 6.797114 7.995861 7.091912 8.861467 7.166448 33 H 5.699451 7.612979 7.191158 11.224924 8.043431 34 H 2.465455 4.208341 3.188442 7.078733 3.782690 35 H 2.119901 4.265933 4.328663 9.791863 5.699071 36 H 3.490322 1.079729 2.208198 6.610636 2.939219 37 H 4.822812 2.754029 2.728905 4.585249 2.160654 38 H 6.860184 5.078166 4.649190 2.674210 3.403865 39 H 6.179576 5.875318 4.633371 2.675608 3.403738 40 H 3.776932 4.021977 2.685619 4.594870 2.150301 41 H 4.905787 7.147728 6.289963 9.755045 6.914471 42 H 7.651001 10.058601 9.631701 13.910052 10.616077 43 H 6.516111 8.768532 8.653528 13.591716 9.854983 44 H 3.360019 5.098171 4.953492 9.792336 6.061536 45 H 2.575102 3.925862 3.505190 8.033146 4.421250 46 H 2.772012 4.808899 4.204929 8.592416 5.105090 47 H 2.698034 4.502233 4.416791 9.466302 5.610837 48 H 3.440240 5.717155 5.413528 10.251675 6.539689 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407760 1.399450 0.000000 24 C 2.788214 2.425567 1.398885 0.000000 25 C 2.413701 2.788618 2.407997 1.386175 0.000000 26 C 8.008871 9.046816 9.005121 7.912438 6.709063 27 C 8.685063 9.589052 9.348615 8.143673 7.066860 28 C 10.068276 10.972629 10.709877 9.485045 8.432314 29 C 10.821506 11.825523 11.689898 10.520742 9.386613 30 C 10.294372 11.398663 11.425425 10.350336 9.126980 31 C 8.937246 10.065726 10.152156 9.127352 7.871867 32 H 7.920247 8.352304 8.079369 7.333972 6.847407 33 H 9.042220 9.998466 10.057879 9.170288 8.124233 34 H 5.100240 5.985615 5.825500 4.716265 3.536049 35 H 6.793130 8.061562 8.386856 7.535465 6.162903 36 H 2.942391 4.261395 5.271641 5.279738 4.279866 37 H 1.084512 2.133722 3.385946 3.872474 3.401221 38 H 2.147361 1.083905 2.156626 3.407098 3.872492 39 H 3.872189 3.407228 2.156098 1.083985 2.147857 40 H 3.394839 3.872178 3.391302 2.142995 1.083576 41 H 8.247118 9.036208 8.663774 7.406128 6.431080 42 H 11.899670 12.892630 12.729194 11.540503 10.428161 43 H 11.019961 12.176410 12.286748 11.258207 10.002176 44 H 6.998397 8.151228 8.472865 7.720505 6.495926 45 H 5.339247 6.428343 6.726182 6.025567 4.851435 46 H 6.463996 7.450690 7.320921 6.160451 4.929194 47 H 6.816686 7.973345 8.115525 7.141998 5.826140 48 H 7.845205 8.947288 8.939677 7.825931 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393645 0.000000 28 C 2.405895 1.385426 0.000000 29 C 2.824639 2.428638 1.385086 0.000000 30 C 2.442784 2.786056 2.381294 1.390389 0.000000 31 C 1.394787 2.379032 2.720973 2.393801 1.384215 32 H 5.574120 5.510760 6.296032 7.066424 7.116982 33 H 3.037323 3.513891 3.888850 3.882898 3.446157 34 H 3.197219 3.608361 4.992942 5.876637 5.635517 35 H 2.756811 4.038620 4.997247 5.053527 4.097448 36 H 7.296649 8.318368 9.606740 10.030009 9.206103 37 H 8.305242 9.121942 10.490450 11.129037 10.477630 38 H 10.017853 10.604789 11.989118 12.811752 12.339179 39 H 8.141158 8.188320 9.477126 10.605845 10.576847 40 H 5.904846 6.148037 7.491984 8.495426 8.326845 41 H 2.145602 1.081630 2.146345 3.402940 3.867582 42 H 3.907606 3.404258 2.147055 1.083164 2.162603 43 H 3.409812 3.868985 3.377979 2.162596 1.083431 44 H 2.747644 3.986192 4.920791 4.979188 4.051779 45 H 3.461131 4.469686 5.690280 6.120098 5.428685 46 H 3.332406 3.679143 4.773221 5.479372 5.251558 47 H 4.011507 4.744197 5.669398 5.993604 5.429872 48 H 2.669489 3.206024 3.958777 4.274780 3.880722 31 32 33 34 35 31 C 0.000000 32 H 6.419057 0.000000 33 H 2.988370 4.161550 0.000000 34 H 4.435657 4.992852 4.912544 0.000000 35 H 2.821791 7.126000 4.729844 3.499290 0.000000 36 H 7.842578 8.807536 8.543793 5.247993 5.211150 37 H 9.098722 8.376553 9.216202 5.630129 6.805104 38 H 10.991807 9.096888 10.831665 7.006042 8.928693 39 H 9.429875 7.384499 9.447756 5.001738 8.073605 40 H 7.129440 6.498401 7.548918 2.761445 5.623794 41 H 3.366817 5.165184 4.089027 3.167216 4.521407 42 H 3.386808 7.827653 4.645026 6.929805 6.061135 43 H 2.135341 7.910857 3.972478 6.557217 4.569918 44 H 2.816069 5.159381 2.707555 3.629581 2.568487 45 H 4.111717 4.597362 3.801592 2.534662 3.068290 46 H 4.260653 7.379400 6.166392 2.658177 3.061169 47 H 4.435906 8.580403 6.759968 3.902336 2.514590 48 H 3.080604 7.836047 5.637031 3.751701 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.337075 0.000000 38 H 4.727296 2.458558 0.000000 39 H 6.290202 4.956409 4.301610 0.000000 40 H 4.745677 4.297022 4.956060 2.473198 0.000000 41 H 8.223458 8.795617 10.074245 7.348228 5.467575 42 H 11.094006 12.212140 13.883293 11.585035 9.517349 43 H 9.713991 11.119301 13.085027 11.537296 9.243779 44 H 5.988592 7.000274 8.947543 8.245641 6.077489 45 H 4.831736 5.442620 7.240421 6.601239 4.560391 46 H 5.819938 6.901778 8.478163 6.381474 4.040886 47 H 5.394352 7.008112 8.908023 7.552685 5.154381 48 H 6.715024 8.126647 9.938187 8.087366 5.700899 41 42 43 44 45 41 H 0.000000 42 H 4.287552 0.000000 43 H 4.950589 2.519657 0.000000 44 H 4.468521 5.975925 4.531918 0.000000 45 H 4.538835 7.175146 6.084276 1.772666 0.000000 46 H 3.518391 6.439866 6.086323 4.761914 4.406954 47 H 4.912697 6.913774 6.010851 4.912680 4.850591 48 H 3.563254 5.176605 4.579667 4.426373 4.754094 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774107 1.771568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322772 0.0729755 0.0655134 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5494526264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5069994245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000315 0.000014 -0.000078 Rot= 1.000000 -0.000002 0.000005 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3665 3477. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3665 3477. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007663 -0.000008850 -0.000005503 2 9 -0.000001822 0.000002678 -0.000000642 3 9 0.000001751 -0.000000875 -0.000000691 4 8 0.000011559 0.000011201 0.000001295 5 7 -0.000008467 0.000004734 0.000012745 6 7 0.000002867 -0.000014163 -0.000014070 7 7 0.000009340 -0.000001028 0.000001806 8 7 0.000005636 -0.000006024 -0.000004351 9 7 0.000003888 -0.000003303 -0.000000878 10 6 0.000004343 0.000018875 0.000004861 11 6 -0.000000810 -0.000014199 -0.000007704 12 6 0.000003600 0.000012023 -0.000000734 13 6 -0.000007329 -0.000011235 0.000005343 14 6 0.000003142 0.000010747 -0.000005114 15 6 -0.000012000 -0.000007060 -0.000005483 16 6 -0.000013789 0.000020722 0.000009730 17 6 0.000009098 0.000012676 0.000000825 18 6 -0.000001917 -0.000008261 0.000002838 19 6 -0.000007292 -0.000001196 -0.000001888 20 6 -0.000002187 0.000000830 -0.000004468 21 6 -0.000000923 -0.000001012 0.000006508 22 6 -0.000009036 0.000002681 0.000003917 23 6 0.000007091 -0.000004836 0.000000440 24 6 0.000000523 -0.000001357 -0.000009292 25 6 0.000006721 -0.000002498 -0.000003924 26 6 0.000003343 -0.000000636 -0.000006673 27 6 -0.000003045 -0.000001346 0.000004408 28 6 -0.000004752 0.000005797 -0.000003741 29 6 -0.000000495 -0.000001864 0.000001746 30 6 -0.000002351 0.000002180 0.000003540 31 6 0.000001047 0.000005440 -0.000009805 32 1 0.000002194 -0.000003316 0.000000843 33 1 0.000004124 0.000001829 0.000003561 34 1 -0.000001928 -0.000009005 0.000007628 35 1 -0.000000090 -0.000001983 0.000005403 36 1 -0.000000357 0.000001827 -0.000000872 37 1 0.000002305 -0.000002294 -0.000000059 38 1 -0.000000302 -0.000001308 0.000000089 39 1 0.000001097 -0.000002013 -0.000002496 40 1 0.000000637 -0.000002582 0.000001661 41 1 -0.000000977 -0.000000507 0.000000747 42 1 -0.000000118 0.000001236 0.000000765 43 1 -0.000000106 0.000002114 0.000001894 44 1 0.000001378 -0.000004557 0.000006448 45 1 -0.000002533 -0.000002953 -0.000001676 46 1 0.000002865 -0.000000335 0.000000745 47 1 0.000002758 0.000003519 -0.000000732 48 1 -0.000001017 -0.000000516 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020722 RMS 0.000005843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015495 RMS 0.000003493 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= 9.47D-09 DEPred=-4.63D-09 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.41D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00075 0.00216 0.00353 0.00566 Eigenvalues --- 0.00678 0.00821 0.00888 0.01155 0.01329 Eigenvalues --- 0.01581 0.01667 0.01885 0.01903 0.01966 Eigenvalues --- 0.02015 0.02081 0.02129 0.02146 0.02162 Eigenvalues --- 0.02181 0.02210 0.02220 0.02234 0.02276 Eigenvalues --- 0.02283 0.02332 0.02425 0.02486 0.02609 Eigenvalues --- 0.02643 0.03352 0.03469 0.03862 0.04224 Eigenvalues --- 0.04560 0.04868 0.05124 0.05290 0.05441 Eigenvalues --- 0.05563 0.05623 0.05907 0.06371 0.06612 Eigenvalues --- 0.07414 0.07836 0.08791 0.09177 0.11536 Eigenvalues --- 0.12780 0.13098 0.14318 0.14490 0.14720 Eigenvalues --- 0.15272 0.15559 0.15650 0.15854 0.15885 Eigenvalues --- 0.16001 0.16048 0.16059 0.16509 0.17225 Eigenvalues --- 0.17542 0.18325 0.18587 0.19779 0.20512 Eigenvalues --- 0.21412 0.21827 0.22055 0.22194 0.22492 Eigenvalues --- 0.22781 0.23239 0.23856 0.24422 0.24801 Eigenvalues --- 0.25072 0.25393 0.26049 0.26826 0.27943 Eigenvalues --- 0.28393 0.28923 0.29223 0.30050 0.31206 Eigenvalues --- 0.31229 0.33579 0.33950 0.34132 0.34226 Eigenvalues --- 0.34441 0.34558 0.34904 0.35061 0.35396 Eigenvalues --- 0.35466 0.35469 0.35540 0.35599 0.35625 Eigenvalues --- 0.35764 0.35881 0.36117 0.36468 0.36768 Eigenvalues --- 0.37685 0.38053 0.39354 0.39796 0.40474 Eigenvalues --- 0.42250 0.43634 0.43701 0.44501 0.45105 Eigenvalues --- 0.46084 0.46572 0.46851 0.47039 0.47757 Eigenvalues --- 0.48127 0.48303 0.49126 0.49487 0.50997 Eigenvalues --- 0.51894 0.53194 0.54781 0.55166 0.60398 Eigenvalues --- 0.62162 0.65353 1.25667 Eigenvalue 1 is 6.04D-08 Eigenvector: D34 D37 D31 D33 D36 1 -0.22720 -0.21830 -0.21399 -0.21310 -0.20421 D30 D65 D5 D19 D66 1 -0.19989 -0.19154 0.18223 0.17782 -0.17604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-6.78031691D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00669 -0.02102 -0.06601 0.00688 1.07347 Iteration 1 RMS(Cart)= 0.00035335 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 3.27710 0.00000 -0.00002 0.00000 -0.00003 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 -0.00001 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00002 0.00003 2.53913 R5 2.65187 0.00001 0.00001 0.00000 0.00002 2.65189 R6 1.83953 0.00001 0.00003 0.00001 0.00004 1.83957 R7 2.55519 0.00000 0.00000 0.00000 -0.00001 2.55519 R8 2.54158 0.00000 0.00000 -0.00002 -0.00002 2.54156 R9 2.73369 0.00000 -0.00001 0.00000 0.00000 2.73369 R10 2.49426 0.00001 0.00001 0.00000 0.00001 2.49427 R11 2.56902 0.00000 -0.00001 0.00001 0.00000 2.56902 R12 2.49540 0.00001 0.00002 0.00001 0.00003 2.49544 R13 2.46131 0.00001 0.00001 0.00001 0.00003 2.46134 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04191 0.00000 -0.00001 0.00000 -0.00001 2.04189 R18 2.93587 0.00000 0.00002 0.00000 0.00002 2.93590 R19 2.06088 0.00000 -0.00001 0.00000 -0.00002 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 0.00000 2.95560 R22 2.88410 0.00001 0.00004 -0.00001 0.00003 2.88413 R23 2.90160 0.00001 0.00003 -0.00002 0.00001 2.90161 R24 2.84660 0.00000 0.00001 0.00000 0.00001 2.84661 R25 2.06417 0.00000 -0.00001 -0.00001 -0.00001 2.06415 R26 2.06343 0.00000 0.00001 0.00000 0.00001 2.06344 R27 2.06447 0.00000 -0.00002 0.00000 -0.00001 2.06446 R28 2.06413 0.00000 0.00000 0.00000 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00000 0.00000 2.78689 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71319 R33 2.64560 0.00001 0.00002 -0.00001 0.00001 2.64561 R34 2.64478 0.00001 0.00002 -0.00001 0.00001 2.64478 R35 2.61840 0.00000 -0.00001 0.00001 0.00000 2.61841 R36 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R37 2.64458 0.00001 0.00002 -0.00001 0.00001 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64351 0.00001 0.00001 0.00000 0.00002 2.64352 R40 2.61949 0.00000 0.00000 0.00001 0.00001 2.61950 R41 2.04843 0.00000 0.00001 -0.00001 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 0.00000 2.04766 R43 2.63361 0.00000 -0.00001 0.00000 -0.00001 2.63360 R44 2.63577 0.00001 0.00002 0.00000 0.00002 2.63578 R45 2.61808 0.00000 0.00001 -0.00001 0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 -0.00001 0.00000 -0.00001 2.61742 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61579 0.00000 -0.00001 0.00000 -0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 -0.00001 -0.00001 0.00000 -0.00001 1.56290 A2 1.86316 0.00000 0.00001 0.00001 0.00002 1.86318 A3 1.91282 -0.00001 -0.00001 0.00001 0.00000 1.91282 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00001 -0.00001 0.00000 2.25783 A6 1.78760 0.00001 0.00001 0.00000 0.00001 1.78761 A7 1.78548 0.00000 0.00000 -0.00001 -0.00001 1.78547 A8 1.95825 0.00000 0.00001 -0.00001 0.00000 1.95825 A9 2.00981 0.00000 -0.00001 0.00000 0.00000 2.00981 A10 2.12249 0.00000 -0.00002 0.00000 -0.00001 2.12248 A11 2.15086 0.00000 0.00002 0.00000 0.00002 2.15088 A12 1.92904 0.00000 0.00001 0.00000 0.00000 1.92905 A13 2.14423 0.00000 0.00002 0.00000 0.00002 2.14425 A14 2.20989 0.00000 -0.00003 0.00001 -0.00002 2.20987 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90270 0.00000 0.00005 -0.00002 0.00004 1.90274 A17 1.85839 0.00000 0.00000 0.00000 -0.00001 1.85839 A18 1.93024 0.00000 0.00005 -0.00001 0.00004 1.93028 A19 1.91792 0.00000 -0.00006 0.00004 -0.00003 1.91790 A20 1.89782 0.00000 -0.00004 0.00000 -0.00004 1.89778 A21 1.91476 -0.00001 -0.00008 0.00000 -0.00008 1.91469 A22 1.92929 0.00000 0.00006 -0.00001 0.00004 1.92933 A23 1.86860 0.00000 0.00001 -0.00001 0.00000 1.86860 A24 1.91566 0.00000 -0.00001 0.00001 0.00000 1.91566 A25 1.90764 0.00000 0.00003 -0.00001 0.00002 1.90765 A26 1.92729 0.00000 -0.00002 0.00003 0.00001 1.92730 A27 1.94333 0.00000 0.00002 -0.00001 0.00001 1.94334 A28 1.92686 -0.00001 -0.00003 -0.00002 -0.00005 1.92681 A29 1.88488 0.00000 0.00001 0.00001 0.00003 1.88491 A30 1.91511 0.00000 -0.00002 0.00001 -0.00001 1.91510 A31 1.90280 0.00000 0.00002 0.00000 0.00002 1.90282 A32 1.88969 0.00000 -0.00001 0.00001 0.00000 1.88969 A33 1.92182 0.00000 -0.00003 0.00003 0.00000 1.92181 A34 1.92640 0.00000 0.00001 -0.00001 0.00000 1.92640 A35 1.92846 0.00000 0.00001 -0.00002 -0.00001 1.92845 A36 1.89917 0.00000 0.00000 0.00000 0.00001 1.89918 A37 1.89597 0.00000 -0.00001 0.00001 0.00000 1.89597 A38 1.89129 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98455 0.00000 0.00001 0.00000 0.00001 1.98456 A40 2.14454 0.00001 0.00008 0.00001 0.00008 2.14462 A41 2.15402 -0.00002 -0.00009 -0.00001 -0.00010 2.15393 A42 1.92599 0.00001 0.00003 0.00000 0.00003 1.92602 A43 2.11064 -0.00001 -0.00005 0.00002 -0.00003 2.11061 A44 2.24632 0.00000 0.00002 -0.00002 0.00000 2.24632 A45 1.99296 -0.00001 -0.00003 0.00001 -0.00002 1.99294 A46 2.08169 0.00000 0.00000 -0.00001 -0.00001 2.08168 A47 2.20848 0.00000 0.00003 0.00000 0.00003 2.20851 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09040 0.00000 0.00002 -0.00001 0.00001 2.09040 A50 2.07910 0.00000 -0.00001 0.00001 0.00000 2.07910 A51 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A52 2.09972 0.00000 0.00001 -0.00002 0.00000 2.09971 A53 2.07682 0.00000 -0.00002 0.00002 0.00000 2.07682 A54 2.08842 0.00000 -0.00001 0.00000 -0.00001 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00001 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 -0.00001 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A60 2.08874 0.00000 0.00000 -0.00001 -0.00001 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00001 2.09459 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08467 0.00000 0.00002 -0.00001 0.00001 2.08468 A65 2.09239 0.00000 -0.00003 0.00001 -0.00001 2.09238 A66 2.09868 -0.00001 -0.00001 -0.00001 -0.00002 2.09865 A67 2.13995 0.00001 0.00002 0.00001 0.00003 2.13998 A68 2.04410 0.00000 -0.00001 0.00000 -0.00001 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08829 0.00000 -0.00001 0.00001 0.00000 2.08829 A71 2.10171 0.00000 0.00001 -0.00001 0.00000 2.10171 A72 2.06982 0.00000 -0.00001 -0.00001 -0.00002 2.06981 A73 2.07585 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00001 2.13752 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00001 0.00000 2.10129 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 -0.00001 0.00000 0.00000 2.08138 A79 2.11888 0.00000 0.00001 -0.00001 0.00000 2.11888 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08421 0.00000 0.00000 0.00001 0.00000 2.08421 A82 2.05135 0.00000 -0.00001 -0.00001 -0.00001 2.05134 A83 2.14758 0.00000 0.00001 0.00000 0.00001 2.14759 A84 3.14077 0.00000 0.00004 0.00003 0.00008 3.14085 A85 3.14277 0.00000 -0.00004 -0.00001 -0.00005 3.14272 D1 -0.00022 0.00001 0.00014 0.00006 0.00020 -0.00002 D2 3.12821 0.00000 0.00001 0.00004 0.00006 3.12827 D3 0.00836 -0.00001 -0.00014 -0.00004 -0.00018 0.00817 D4 -3.11205 0.00000 -0.00005 0.00000 -0.00005 -3.11210 D5 1.24401 0.00000 0.00039 0.00002 0.00041 1.24442 D6 -0.87093 0.00000 0.00041 0.00002 0.00043 -0.87050 D7 -2.97093 0.00000 0.00039 0.00000 0.00039 -2.97054 D8 0.00553 0.00001 0.00014 0.00003 0.00017 0.00570 D9 3.08515 0.00001 0.00005 0.00006 0.00011 3.08526 D10 -0.00690 -0.00001 -0.00011 -0.00003 -0.00014 -0.00703 D11 3.14065 0.00000 0.00000 0.00001 0.00001 3.14066 D12 -3.07971 0.00000 -0.00002 -0.00006 -0.00008 -3.07979 D13 0.06783 0.00000 0.00010 -0.00002 0.00007 0.06790 D14 -1.59303 0.00000 -0.00016 0.00018 0.00001 -1.59302 D15 2.54836 0.00000 -0.00026 0.00020 -0.00006 2.54830 D16 0.50377 0.00000 -0.00024 0.00022 -0.00003 0.50374 D17 1.47302 0.00000 -0.00027 0.00021 -0.00006 1.47296 D18 -0.66877 0.00000 -0.00037 0.00024 -0.00013 -0.66890 D19 -2.71336 0.00000 -0.00035 0.00025 -0.00010 -2.71346 D20 -0.00259 -0.00001 -0.00012 -0.00003 -0.00015 -0.00274 D21 3.13202 0.00000 -0.00002 0.00000 -0.00001 3.13201 D22 -0.00135 0.00000 0.00006 0.00001 0.00007 -0.00128 D23 -3.13583 0.00000 -0.00005 -0.00002 -0.00007 -3.13590 D24 0.00488 0.00000 0.00004 0.00001 0.00004 0.00492 D25 3.14024 0.00000 -0.00008 -0.00003 -0.00011 3.14013 D26 -0.00800 0.00000 -0.00009 -0.00006 -0.00016 -0.00816 D27 -3.13636 0.00000 0.00003 -0.00004 -0.00001 -3.13637 D28 0.01486 0.00000 -0.00002 0.00003 0.00001 0.01487 D29 -3.13720 0.00000 0.00006 -0.00002 0.00004 -3.13717 D30 0.94190 0.00000 -0.00020 -0.00010 -0.00030 0.94160 D31 3.06504 0.00000 -0.00018 -0.00012 -0.00030 3.06475 D32 -1.10202 0.00000 -0.00018 -0.00008 -0.00027 -1.10229 D33 3.06798 0.00000 -0.00009 -0.00014 -0.00023 3.06775 D34 -1.09206 0.00000 -0.00007 -0.00015 -0.00022 -1.09229 D35 1.02406 0.00000 -0.00008 -0.00012 -0.00019 1.02386 D36 -1.11981 0.00000 -0.00015 -0.00012 -0.00027 -1.12008 D37 1.00333 0.00000 -0.00013 -0.00013 -0.00027 1.00306 D38 3.11945 0.00000 -0.00014 -0.00010 -0.00024 3.11921 D39 -1.03714 0.00000 -0.00005 0.00002 -0.00003 -1.03717 D40 1.09461 0.00000 -0.00007 0.00001 -0.00007 1.09454 D41 -3.12564 0.00000 -0.00010 0.00002 -0.00008 -3.12572 D42 3.13162 0.00000 0.00002 0.00002 0.00004 3.13166 D43 -1.01981 0.00000 -0.00001 0.00001 0.00000 -1.01981 D44 1.04313 0.00000 -0.00003 0.00002 -0.00001 1.04312 D45 1.02737 0.00000 -0.00001 0.00001 0.00000 1.02737 D46 -3.12407 0.00000 -0.00003 0.00000 -0.00003 -3.12410 D47 -1.06113 0.00000 -0.00006 0.00001 -0.00004 -1.06117 D48 -0.03136 0.00000 0.00014 -0.00004 0.00009 -0.03126 D49 -3.13954 0.00000 0.00012 -0.00001 0.00011 -3.13943 D50 2.04150 0.00000 0.00007 -0.00005 0.00001 2.04152 D51 -1.06668 0.00000 0.00005 -0.00002 0.00003 -1.06665 D52 -2.13263 0.00000 0.00007 -0.00003 0.00003 -2.13260 D53 1.04237 0.00000 0.00005 0.00000 0.00005 1.04242 D54 1.00498 0.00000 -0.00013 0.00008 -0.00005 1.00494 D55 3.10211 0.00000 -0.00014 0.00010 -0.00004 3.10207 D56 -1.08948 0.00000 -0.00011 0.00007 -0.00004 -1.08952 D57 -1.13354 0.00000 -0.00010 0.00011 0.00001 -1.13353 D58 0.96358 0.00000 -0.00010 0.00012 0.00002 0.96360 D59 3.05517 0.00000 -0.00008 0.00010 0.00002 3.05519 D60 3.08281 0.00000 -0.00008 0.00009 0.00001 3.08282 D61 -1.10325 0.00000 -0.00009 0.00010 0.00001 -1.10323 D62 0.98834 0.00000 -0.00007 0.00008 0.00002 0.98836 D63 2.36790 0.00000 -0.00010 -0.00005 -0.00015 2.36775 D64 -0.78813 0.00000 -0.00024 -0.00007 -0.00031 -0.78844 D65 -1.76702 0.00000 -0.00010 -0.00007 -0.00017 -1.76719 D66 1.36014 0.00000 -0.00024 -0.00009 -0.00033 1.35981 D67 0.30791 0.00000 -0.00009 -0.00006 -0.00016 0.30775 D68 -2.84812 0.00000 -0.00023 -0.00008 -0.00031 -2.84843 D69 -0.01472 0.00001 0.00012 0.00001 0.00014 -0.01458 D70 3.13824 0.00000 0.00004 0.00007 0.00011 3.13835 D71 3.10359 0.00000 0.00002 -0.00003 -0.00001 3.10358 D72 -0.02664 0.00000 -0.00006 0.00002 -0.00004 -0.02668 D73 2.83169 0.00000 0.00044 -0.00019 0.00025 2.83194 D74 -0.30823 0.00000 0.00045 -0.00019 0.00026 -0.30798 D75 -0.32179 0.00000 0.00053 -0.00025 0.00028 -0.32151 D76 2.82147 0.00000 0.00053 -0.00025 0.00028 2.82176 D77 3.13133 0.00000 0.00003 -0.00001 0.00002 3.13135 D78 -0.02959 0.00000 0.00005 0.00002 0.00007 -0.02952 D79 -0.01192 0.00000 0.00002 -0.00001 0.00001 -0.01191 D80 3.11035 0.00000 0.00004 0.00002 0.00006 3.11041 D81 -3.13495 0.00000 -0.00004 -0.00002 -0.00006 -3.13501 D82 0.00079 0.00000 -0.00005 0.00002 -0.00003 0.00076 D83 0.00827 0.00000 -0.00003 -0.00002 -0.00005 0.00822 D84 -3.13917 0.00000 -0.00004 0.00001 -0.00002 -3.13919 D85 0.00728 0.00000 0.00000 0.00004 0.00004 0.00731 D86 3.13901 0.00000 0.00000 0.00000 0.00001 3.13902 D87 -3.11524 0.00000 -0.00002 0.00001 -0.00002 -3.11525 D88 0.01650 0.00000 -0.00002 -0.00003 -0.00005 0.01645 D89 3.13892 0.00000 -0.00002 -0.00008 -0.00010 3.13883 D90 0.00110 0.00000 -0.00001 -0.00003 -0.00005 0.00106 D91 0.00716 0.00000 -0.00003 -0.00004 -0.00007 0.00709 D92 -3.13066 0.00000 -0.00002 0.00000 -0.00002 -3.13068 D93 3.14068 0.00000 0.00002 0.00004 0.00006 3.14074 D94 0.00184 0.00000 0.00001 0.00004 0.00005 0.00189 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00469 D96 3.13965 0.00000 0.00000 -0.00001 -0.00001 3.13965 D97 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00002 D98 -3.13578 0.00000 0.00002 -0.00001 0.00001 -3.13577 D99 3.13877 0.00000 0.00002 0.00003 0.00005 3.13882 D100 0.00305 0.00000 0.00003 -0.00001 0.00002 0.00307 D101 -3.10865 0.00000 0.00000 0.00003 0.00003 -3.10862 D102 0.02608 0.00000 -0.00001 0.00004 0.00003 0.02612 D103 0.00133 0.00000 0.00001 0.00000 0.00002 0.00135 D104 3.13606 0.00000 0.00001 0.00001 0.00002 3.13608 D105 -0.02358 0.00000 -0.00002 -0.00001 -0.00002 -0.02360 D106 3.10729 0.00000 0.00000 -0.00002 -0.00002 3.10727 D107 -3.13274 0.00000 -0.00003 0.00002 -0.00001 -3.13275 D108 -0.00188 0.00000 -0.00002 0.00001 0.00000 -0.00188 D109 3.13982 0.00000 -0.00001 -0.00003 -0.00003 3.13978 D110 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D111 0.00514 0.00000 0.00000 -0.00003 -0.00004 0.00510 D112 -3.13457 0.00000 -0.00001 -0.00003 -0.00004 -3.13461 D113 -3.14078 0.00000 0.00001 0.00003 0.00003 -3.14074 D114 -0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00011 D115 -0.00107 0.00000 0.00001 0.00002 0.00003 -0.00104 D116 3.13959 0.00000 0.00000 0.00001 0.00000 3.13959 D117 0.00055 0.00000 -0.00001 -0.00001 -0.00002 0.00053 D118 3.14123 0.00000 -0.00001 -0.00002 -0.00002 3.14121 D119 -3.14010 0.00000 0.00001 0.00001 0.00002 -3.14009 D120 0.00058 0.00000 0.00001 0.00000 0.00001 0.00059 D121 3.13200 0.00000 0.00003 -0.00002 0.00001 3.13201 D122 0.00094 0.00000 0.00001 -0.00001 0.00000 0.00095 D123 -0.00870 0.00000 0.00003 -0.00001 0.00002 -0.00868 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002111 0.000006 NO RMS Displacement 0.000353 0.000004 NO Predicted change in Energy=-1.488546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991778 7.925953 6.672889 2 9 0 -2.016804 10.808316 2.836268 3 9 0 2.402025 9.484393 -0.008668 4 8 0 1.073475 8.395189 4.459976 5 7 0 1.118718 11.162664 5.088514 6 7 0 2.141030 10.899467 5.933442 7 7 0 2.716581 12.529626 4.475014 8 7 0 -0.509387 7.358175 6.484818 9 7 0 3.786856 4.284980 11.984403 10 6 0 3.070379 11.743710 5.526351 11 6 0 1.482661 12.129654 4.227509 12 6 0 -0.105999 10.394593 5.141409 13 6 0 -0.065505 9.168549 4.188059 14 6 0 -1.363965 8.315482 4.368319 15 6 0 -1.368292 7.099328 3.430979 16 6 0 -1.496681 7.856783 5.796991 17 6 0 -2.208023 7.237023 8.038254 18 6 0 -0.889381 7.009118 7.764260 19 6 0 2.997028 4.748136 11.272776 20 6 0 0.111164 6.432824 8.681710 21 6 0 -0.106973 6.404348 10.064313 22 6 0 0.833571 5.849896 10.917454 23 6 0 2.017932 5.320635 10.392429 24 6 0 2.251696 5.352298 9.013569 25 6 0 1.301892 5.905518 8.168991 26 6 0 0.056781 9.654368 2.746407 27 6 0 1.182341 9.332475 1.990279 28 6 0 1.304752 9.809556 0.695356 29 6 0 0.340940 10.608790 0.103122 30 6 0 -0.787604 10.936418 0.846250 31 6 0 -0.908148 10.458227 2.139632 32 1 0 4.035892 11.798977 6.008665 33 1 0 0.825686 12.505757 3.456495 34 1 0 0.919239 7.960259 5.317103 35 1 0 -2.220573 8.950537 4.131562 36 1 0 -2.756176 7.023541 8.943663 37 1 0 -1.009766 6.833621 10.484842 38 1 0 0.659558 5.833184 11.987167 39 1 0 3.170803 4.943210 8.609946 40 1 0 1.477073 5.926913 7.099886 41 1 0 1.958725 8.715652 2.422349 42 1 0 0.472016 10.964826 -0.911423 43 1 0 -1.573535 11.558345 0.434740 44 1 0 -0.944902 11.045821 4.893479 45 1 0 -0.216212 10.058852 6.172982 46 1 0 -0.485724 6.482455 3.612217 47 1 0 -2.261926 6.493537 3.598043 48 1 0 -1.360824 7.421027 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896758 0.000000 3 F 8.727258 5.419638 0.000000 4 O 4.652252 4.243752 4.787503 0.000000 5 N 5.466508 3.876812 5.517674 2.838313 0.000000 6 N 5.977816 5.185401 6.113855 3.095510 1.352146 7 N 7.655705 5.296540 5.429161 4.448999 2.190464 8 N 2.553431 5.242871 7.427145 2.771432 4.367439 9 N 9.349800 12.646136 13.144786 8.992956 10.098257 10 C 7.255313 5.830176 6.015617 4.041952 2.082858 11 C 6.608448 3.990958 5.078172 3.764001 1.344937 12 C 4.094793 3.022585 5.800167 2.419324 1.446604 13 C 4.035033 2.885089 4.878624 1.403318 2.487910 14 C 2.848254 2.997932 5.891268 2.440465 3.845626 15 C 3.718736 3.811934 5.633382 2.949630 5.044139 16 C 1.734156 4.212832 7.180160 2.946726 4.274471 17 C 1.718464 6.312793 9.542335 4.991358 5.931174 18 C 2.540030 6.323772 8.796519 4.085620 5.333293 19 C 8.192880 11.534251 12.249781 7.963372 9.106004 20 C 3.986609 7.605417 9.491195 4.753942 6.024750 21 C 4.705225 8.676809 10.828051 6.063456 6.993030 22 C 6.079444 9.900309 11.621091 6.945149 7.891980 23 C 6.761646 10.172969 11.210139 6.748250 7.941624 24 C 6.292575 9.281555 9.924594 5.602018 7.102819 25 C 4.975548 7.968005 8.994039 4.472966 6.095939 26 C 5.262925 2.374747 3.622085 2.357014 2.981296 27 C 6.428717 3.623304 2.346592 2.643815 3.598985 28 C 7.598620 4.075998 1.343647 4.028186 4.600581 29 C 7.840054 3.615087 2.350497 4.941539 5.076007 30 C 6.918887 2.342544 3.607352 4.793796 4.656399 31 C 5.595028 1.355353 4.064578 3.683335 3.646960 32 H 8.051686 6.905117 6.650948 4.770757 3.124337 33 H 6.774424 3.368344 4.860127 4.238531 2.133835 34 H 4.139490 4.783964 5.734586 0.973458 3.216744 35 H 2.846554 2.273906 6.228556 3.356638 4.118267 36 H 2.454847 7.222982 10.621067 6.054015 6.856334 37 H 4.433120 8.678307 11.348157 6.563338 7.238192 38 H 6.778901 10.754246 12.659683 7.962023 8.729582 39 H 7.115219 9.728621 9.772096 5.791130 7.435935 40 H 4.914176 7.362996 8.002671 3.636537 5.620242 41 H 6.572533 4.511696 2.587918 2.244613 3.715092 42 H 8.874368 4.501546 2.594529 5.984707 6.037931 43 H 7.356642 2.554676 4.505881 5.763224 5.390956 44 H 4.133954 2.331845 6.137672 3.359706 2.076106 45 H 3.535948 3.864904 6.737801 2.713938 2.043651 46 H 4.210902 4.653963 5.519197 2.609281 5.163142 47 H 3.469751 4.388359 6.611053 3.934985 5.954074 48 H 4.613281 3.479329 4.914930 3.342356 5.238821 6 7 8 9 10 6 N 0.000000 7 N 2.261789 0.000000 8 N 4.457518 6.417950 0.000000 9 N 9.114511 11.203152 7.625462 0.000000 10 C 1.319909 1.359466 5.741629 9.892039 0.000000 11 C 2.203865 1.320528 5.641871 11.270210 2.087293 12 C 2.435438 3.601307 3.344742 9.965353 3.472417 13 C 3.303217 4.372549 2.957970 9.973611 4.272734 14 C 4.627265 5.866962 2.475138 10.038957 5.723390 15 C 5.746192 6.874906 3.182869 10.375797 6.757417 16 C 4.744416 6.429204 1.302484 8.885809 6.003290 17 C 6.062837 8.059780 2.305039 7.760491 7.381153 18 C 5.260237 7.368725 1.379568 6.862779 6.565386 19 C 8.190243 10.336334 6.483193 1.159636 9.053443 20 C 5.623543 7.852101 2.463269 5.388110 6.849727 21 C 6.505667 8.759666 3.726192 4.831188 7.693988 22 C 7.214429 9.469401 4.871006 3.508453 8.294839 23 C 7.142903 9.352724 5.080190 2.595392 8.126638 24 C 6.345905 8.504624 4.247552 3.510233 7.326737 25 C 5.535463 7.715285 2.868341 4.833070 6.647976 26 C 4.006440 4.281323 4.423659 11.317436 4.601654 27 C 4.350067 4.330078 5.192368 11.495357 4.677879 28 C 5.415239 4.865990 6.543565 12.811104 5.495172 29 C 6.108801 5.333547 7.212184 13.893515 6.176512 30 C 5.870076 5.290138 6.683912 13.755936 6.118751 31 C 4.887246 4.783656 5.352567 12.532820 5.380615 32 H 2.098876 2.150934 6.372362 9.603729 1.080693 33 H 3.231960 2.147891 6.119702 12.209624 3.147009 34 H 3.242158 4.981834 1.940884 8.135342 4.357258 35 H 5.105750 6.107645 3.316865 10.932692 6.143405 36 H 6.933027 8.957503 3.347531 7.717324 8.240556 37 H 6.868323 9.080098 4.065185 5.634877 8.083514 38 H 8.031785 10.271617 5.828197 3.489547 9.082319 39 H 6.610680 8.652033 4.887946 3.492814 7.467626 40 H 5.150507 7.212638 2.524449 5.647083 6.232958 41 H 4.138847 4.397064 4.943478 10.696065 4.476577 42 H 7.045713 6.041554 8.287067 14.896673 6.985921 43 H 6.668422 5.972629 7.441592 14.663914 6.893824 44 H 3.259742 3.972813 4.039897 10.880244 4.124325 45 H 2.514081 4.193935 2.734383 9.117827 3.749475 46 H 5.638964 6.896916 3.003212 9.652841 6.632540 47 H 6.652242 7.873308 3.486039 10.573388 7.727624 48 H 6.077713 6.861642 4.185647 11.333152 6.940867 11 12 13 14 15 11 C 0.000000 12 C 2.523786 0.000000 13 C 3.341635 1.553609 0.000000 14 C 4.761409 2.550068 1.564038 0.000000 15 C 5.836658 3.921444 2.559707 1.535467 0.000000 16 C 5.440329 2.967198 2.521439 1.506361 2.487617 17 C 7.216701 4.772888 4.810943 3.917133 4.685199 18 C 6.659961 4.353673 4.258066 3.669364 4.360598 19 C 10.315808 8.894094 8.894514 8.911551 9.277818 20 C 7.360353 5.317566 5.263868 4.932115 5.495744 21 C 8.329127 6.336958 6.494066 6.138144 6.787860 22 C 9.198481 7.409437 7.556888 7.334811 7.902948 23 C 9.200842 7.604560 7.592190 7.529690 7.943050 24 C 8.332487 6.780640 6.574096 6.590282 6.879080 25 C 7.369385 5.594658 5.325877 5.230662 5.568107 26 C 3.217738 2.512064 1.526215 2.538057 3.004613 27 C 3.594384 3.566165 2.532633 3.629466 3.683516 28 C 4.229730 4.701051 3.806241 4.779640 4.687657 29 C 4.541709 5.062605 4.350425 5.133991 5.129564 30 C 4.243917 4.382528 3.848958 4.427919 4.662755 31 C 3.587320 3.107758 2.563078 3.125087 3.627880 32 H 3.130632 4.458665 5.201464 6.632038 7.611595 33 H 1.080524 2.857269 3.530774 4.815018 5.834695 34 H 4.346092 2.647256 1.924688 2.497878 3.087307 35 H 4.881591 2.752546 2.166803 1.092303 2.155035 36 H 8.141391 5.731017 5.869969 4.953901 5.685214 37 H 8.568219 6.484566 6.781814 6.303430 7.067965 38 H 10.026731 8.261775 8.513311 8.264581 8.883899 39 H 8.584902 7.244705 6.919556 7.065956 7.216226 40 H 6.835538 5.128539 4.622390 4.608495 4.788689 41 H 3.891098 3.804631 2.724033 3.871331 3.833912 42 H 5.365338 6.107049 5.433255 6.185914 6.097973 43 H 4.904266 5.065641 4.698158 5.102266 5.376096 44 H 2.740670 1.090562 2.189774 2.811789 4.230009 45 H 3.310477 1.090418 2.180659 2.759254 4.195790 46 H 6.011987 4.217516 2.779078 2.168637 1.091927 47 H 6.795879 4.716803 3.511135 2.172359 1.092463 48 H 5.800297 4.242939 2.823986 2.173712 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365954 0.000000 19 C 7.735717 6.614321 5.703148 0.000000 20 C 3.596446 2.537597 1.474761 4.228475 0.000000 21 C 4.717085 3.035239 2.503628 3.719979 1.399995 22 C 5.973006 4.411939 3.775578 2.453706 2.420790 23 C 6.316850 5.203208 4.267401 1.435756 2.792720 24 C 5.537973 4.938878 3.764597 2.454495 2.420649 25 C 4.155216 3.756261 2.486648 3.721089 1.399559 26 C 3.866603 6.243119 5.750775 10.267187 6.753453 27 C 4.883225 7.243168 6.559640 10.510662 7.370933 28 C 6.139058 8.536724 7.913664 11.847514 8.752647 29 C 6.585631 8.990680 8.553616 12.890432 9.543776 30 C 5.873396 8.211457 7.955684 12.701603 9.082102 31 C 4.526606 6.845405 6.597965 11.457306 7.748655 32 H 6.796695 7.994819 7.091063 8.860274 7.165491 33 H 5.699498 7.612849 7.191059 11.224511 8.043254 34 H 2.465292 4.208027 3.188158 7.078487 3.782410 35 H 2.119900 4.265974 4.328703 9.791857 5.699099 36 H 3.490296 1.079728 2.208195 6.610718 2.939253 37 H 4.822851 2.753970 2.728894 4.585246 2.160650 38 H 6.860219 5.078159 4.649192 2.674219 3.403873 39 H 6.179564 5.875387 4.633384 2.675616 3.403746 40 H 3.776923 4.022046 2.685641 4.594865 2.150308 41 H 4.905680 7.147483 6.289672 9.754451 6.914072 42 H 7.651048 10.058621 9.631641 13.909624 10.615907 43 H 6.516227 8.768684 8.653635 13.591616 9.855034 44 H 3.360173 5.098238 4.953730 9.792603 6.061824 45 H 2.574894 3.925464 3.505167 8.033462 4.421422 46 H 2.772011 4.808896 4.204732 8.591949 5.104752 47 H 2.698039 4.502349 4.416681 9.465968 5.610608 48 H 3.440238 5.717200 5.413414 10.251305 6.539462 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407761 1.399457 0.000000 24 C 2.788224 2.425584 1.398893 0.000000 25 C 2.413706 2.788632 2.408003 1.386179 0.000000 26 C 8.008819 9.046735 9.004943 7.912191 6.708844 27 C 8.684831 9.588767 9.348219 8.143214 7.066457 28 C 10.068057 10.972338 10.709447 9.484541 8.431888 29 C 10.821427 11.825376 11.689598 10.520350 9.386290 30 C 10.294445 11.398687 11.425304 10.350113 9.126800 31 C 8.937359 10.065806 10.152115 9.127220 7.871760 32 H 7.919194 8.351206 8.078270 7.332971 6.846505 33 H 9.042140 9.998323 10.057564 9.169872 8.123887 34 H 5.099997 5.985390 5.825261 4.716011 3.535767 35 H 6.793226 8.061644 8.386868 7.535417 6.162851 36 H 2.942369 4.261405 5.271709 5.279842 4.279954 37 H 1.084507 2.133719 3.385944 3.872479 3.401221 38 H 2.147363 1.083903 2.156636 3.407116 3.872505 39 H 3.872199 3.407246 2.156109 1.083984 2.147861 40 H 3.394845 3.872190 3.391303 2.142990 1.083574 41 H 8.246748 9.035781 8.663245 7.405550 6.430566 42 H 11.899579 12.892462 12.728857 11.540070 10.427810 43 H 11.020126 12.176528 12.286709 11.258052 10.002058 44 H 6.998780 8.151618 8.473168 7.720724 6.496135 45 H 5.339456 6.428637 6.726502 6.025874 4.851688 46 H 6.463675 7.450312 7.320477 6.159978 4.928753 47 H 6.816482 7.973089 8.115206 7.141648 5.825816 48 H 7.845020 8.947045 8.939343 7.825544 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385430 0.000000 29 C 2.824646 2.428641 1.385081 0.000000 30 C 2.442793 2.786058 2.381289 1.390392 0.000000 31 C 1.394796 2.379027 2.720962 2.393797 1.384209 32 H 5.574496 5.511244 6.296680 7.067154 7.117630 33 H 3.037410 3.513788 3.888816 3.883114 3.446580 34 H 3.197236 3.608318 4.992902 5.876627 5.635545 35 H 2.756877 4.038662 4.997333 5.053659 4.097609 36 H 7.296572 8.318212 9.606643 10.030020 9.206192 37 H 8.305270 9.121799 10.490340 11.129080 10.477823 38 H 10.017806 10.604533 11.988862 12.811653 12.339259 39 H 8.140836 8.187772 9.476508 10.605327 10.576507 40 H 5.904568 6.147586 7.491503 8.495027 8.326576 41 H 2.145598 1.081632 2.146349 3.402942 3.867585 42 H 3.907614 3.404263 2.147053 1.083165 2.162606 43 H 3.409819 3.868986 3.377975 2.162600 1.083430 44 H 2.747622 3.986137 4.920725 4.979147 4.051762 45 H 3.461148 4.469740 5.690331 6.120134 5.428691 46 H 3.332412 3.679095 4.773205 5.479394 5.251618 47 H 4.011550 4.744202 5.669459 5.993720 5.430025 48 H 2.669545 3.206064 3.958863 4.274892 3.880848 31 32 33 34 35 31 C 0.000000 32 H 6.419545 0.000000 33 H 2.988760 4.161554 0.000000 34 H 4.435709 4.992749 4.912450 0.000000 35 H 2.821945 7.126043 4.730222 3.499225 0.000000 36 H 7.842647 8.806316 8.543620 5.247671 5.211190 37 H 9.098936 8.375535 9.216272 5.629911 6.805260 38 H 10.991937 9.095758 10.831583 7.005829 8.928806 39 H 9.429645 7.383534 9.447208 5.001493 8.073507 40 H 7.129251 6.497650 7.548496 2.761157 5.623686 41 H 3.366817 5.165576 4.088781 3.167136 4.521405 42 H 3.386803 7.828451 4.645241 6.929789 6.061278 43 H 2.135335 7.911525 3.973016 6.557257 4.570100 44 H 2.816077 5.159379 2.707641 3.629762 2.568671 45 H 4.111713 4.597328 3.801604 2.534930 3.068097 46 H 4.260718 7.379253 6.166378 2.657905 3.061184 47 H 4.436039 8.580286 6.760190 3.902083 2.514597 48 H 3.080711 7.836214 5.637267 3.751531 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336932 0.000000 38 H 4.727273 2.458556 0.000000 39 H 6.290328 4.956414 4.301631 0.000000 40 H 4.745789 4.297024 4.956070 2.473190 0.000000 41 H 8.223203 8.795327 10.073837 7.347571 5.467029 42 H 11.094038 12.212183 13.883176 11.584463 9.516921 43 H 9.714158 11.119596 13.085211 11.537016 9.243561 44 H 5.988609 7.000727 8.947977 8.245787 6.077616 45 H 4.831274 5.442792 7.240718 6.601549 4.560624 46 H 5.819969 6.901515 8.477795 6.380968 4.040425 47 H 5.394520 7.007965 8.907780 7.552299 5.154036 48 H 6.715105 8.126538 9.937967 8.086914 5.700505 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950591 2.519663 0.000000 44 H 4.468469 5.975877 4.531911 0.000000 45 H 4.538918 7.175182 6.084261 1.772632 0.000000 46 H 3.518279 6.439895 6.086407 4.762015 4.406900 47 H 4.912631 6.913910 6.011043 4.912840 4.850436 48 H 3.563243 5.176729 4.579806 4.426480 4.754014 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774110 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322618 0.0729791 0.0655170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5567463265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5142934012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000215 0.000065 -0.000031 Rot= 1.000000 -0.000001 -0.000004 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 7.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3663 3661. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 0.000005786 0.000001836 2 9 -0.000001647 0.000000154 0.000003843 3 9 -0.000007585 0.000001546 0.000002712 4 8 -0.000001116 -0.000001823 0.000001859 5 7 -0.000004229 -0.000007502 0.000001436 6 7 -0.000001107 0.000004332 0.000003181 7 7 -0.000002815 -0.000005867 0.000003088 8 7 -0.000005244 0.000007278 -0.000000062 9 7 -0.000004061 -0.000000785 -0.000003531 10 6 0.000004382 0.000000275 -0.000007218 11 6 0.000009013 0.000006651 0.000001824 12 6 0.000003862 0.000001706 -0.000000538 13 6 0.000002249 -0.000002109 0.000006602 14 6 0.000005117 0.000003348 0.000002894 15 6 -0.000005087 -0.000002060 -0.000002318 16 6 0.000000435 -0.000006042 0.000000780 17 6 -0.000000957 -0.000001876 0.000001747 18 6 0.000001167 -0.000003244 -0.000004137 19 6 0.000003702 -0.000006180 -0.000000515 20 6 -0.000001475 0.000001029 -0.000001068 21 6 0.000001232 -0.000006870 0.000004276 22 6 -0.000004842 0.000004580 -0.000004105 23 6 0.000002759 -0.000000839 -0.000000797 24 6 -0.000006364 0.000000238 -0.000003918 25 6 0.000007179 -0.000001235 0.000000456 26 6 0.000001152 0.000001324 -0.000002088 27 6 0.000000596 -0.000000921 -0.000000924 28 6 0.000005583 -0.000001129 -0.000004950 29 6 -0.000001281 0.000002281 0.000000944 30 6 0.000001800 0.000000541 -0.000000082 31 6 0.000000796 0.000003157 -0.000001408 32 1 0.000000808 -0.000001594 -0.000000263 33 1 0.000001114 0.000000086 -0.000000720 34 1 -0.000000127 0.000001795 -0.000002225 35 1 -0.000001427 0.000003801 0.000000745 36 1 -0.000000824 0.000001154 -0.000000163 37 1 0.000000745 0.000000346 0.000002100 38 1 0.000000066 -0.000001534 0.000000710 39 1 0.000000870 -0.000002789 -0.000001907 40 1 0.000000305 -0.000001941 0.000000157 41 1 -0.000001228 0.000001317 0.000000405 42 1 -0.000000129 0.000000810 0.000000882 43 1 -0.000000753 0.000001933 0.000001410 44 1 -0.000000896 0.000001169 0.000001335 45 1 0.000000506 -0.000002926 -0.000000149 46 1 -0.000001148 0.000002182 0.000000187 47 1 -0.000000627 0.000000689 -0.000000293 48 1 -0.000001113 -0.000000243 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009013 RMS 0.000003017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007352 RMS 0.000001714 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -1.04D-08 DEPred=-1.49D-08 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.49D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00200 0.00332 0.00401 0.00606 Eigenvalues --- 0.00710 0.00832 0.00874 0.01108 0.01527 Eigenvalues --- 0.01540 0.01650 0.01880 0.01894 0.01967 Eigenvalues --- 0.01981 0.02077 0.02127 0.02147 0.02163 Eigenvalues --- 0.02186 0.02210 0.02226 0.02236 0.02275 Eigenvalues --- 0.02279 0.02335 0.02408 0.02526 0.02571 Eigenvalues --- 0.02637 0.02687 0.03404 0.03560 0.04501 Eigenvalues --- 0.04597 0.04785 0.05075 0.05380 0.05446 Eigenvalues --- 0.05580 0.05629 0.06152 0.06505 0.06620 Eigenvalues --- 0.07596 0.07729 0.08735 0.09473 0.12067 Eigenvalues --- 0.12960 0.13420 0.14152 0.14557 0.14762 Eigenvalues --- 0.15376 0.15669 0.15729 0.15861 0.15879 Eigenvalues --- 0.16012 0.16052 0.16077 0.16558 0.17317 Eigenvalues --- 0.17520 0.18346 0.18563 0.19738 0.20540 Eigenvalues --- 0.21481 0.21890 0.22051 0.22146 0.22504 Eigenvalues --- 0.22768 0.23257 0.23883 0.24425 0.24817 Eigenvalues --- 0.25072 0.25587 0.26769 0.26994 0.28022 Eigenvalues --- 0.28335 0.29261 0.29672 0.30021 0.30930 Eigenvalues --- 0.31466 0.33714 0.33971 0.34132 0.34287 Eigenvalues --- 0.34375 0.34480 0.34895 0.34920 0.35352 Eigenvalues --- 0.35450 0.35480 0.35547 0.35554 0.35623 Eigenvalues --- 0.35637 0.35902 0.36082 0.36507 0.36689 Eigenvalues --- 0.37368 0.37978 0.39353 0.39831 0.40884 Eigenvalues --- 0.42442 0.43626 0.43676 0.43792 0.45158 Eigenvalues --- 0.46081 0.46438 0.46927 0.47005 0.47718 Eigenvalues --- 0.48077 0.48257 0.49004 0.49648 0.51313 Eigenvalues --- 0.51832 0.53275 0.54674 0.55296 0.60422 Eigenvalues --- 0.62236 0.65289 1.25892 Eigenvalue 1 is 3.38D-07 Eigenvector: D15 D75 D7 D73 D76 1 0.27375 -0.25071 -0.25031 -0.24905 -0.24640 D74 D16 D5 D14 D18 1 -0.24474 0.24397 -0.23006 0.22717 0.21822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-1.59586970D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.42449 0.15355 -0.20866 0.16471 0.46591 Iteration 1 RMS(Cart)= 0.00124543 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00002 0.00001 0.00003 3.27711 R2 3.24743 0.00000 0.00000 -0.00003 -0.00003 3.24740 R3 2.56125 0.00000 -0.00001 0.00003 0.00002 2.56127 R4 2.53913 -0.00001 -0.00001 -0.00003 -0.00003 2.53909 R5 2.65189 0.00000 0.00002 -0.00011 -0.00009 2.65179 R6 1.83957 0.00000 -0.00002 0.00004 0.00002 1.83959 R7 2.55519 0.00000 0.00002 0.00000 0.00003 2.55521 R8 2.54156 0.00001 0.00001 0.00002 0.00002 2.54158 R9 2.73369 0.00000 0.00001 -0.00011 -0.00010 2.73359 R10 2.49427 0.00000 -0.00001 0.00000 -0.00001 2.49426 R11 2.56902 -0.00001 0.00000 0.00005 0.00005 2.56907 R12 2.49544 -0.00001 -0.00001 -0.00002 -0.00003 2.49540 R13 2.46134 0.00000 -0.00002 0.00006 0.00005 2.46139 R14 2.60701 0.00000 0.00000 0.00009 0.00009 2.60710 R15 2.19139 0.00000 0.00000 0.00005 0.00005 2.19145 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04223 R17 2.04189 0.00000 0.00000 -0.00005 -0.00005 2.04184 R18 2.93590 0.00000 -0.00003 0.00011 0.00009 2.93598 R19 2.06086 0.00000 -0.00001 -0.00007 -0.00008 2.06079 R20 2.06059 0.00000 -0.00001 -0.00002 -0.00002 2.06057 R21 2.95560 0.00000 0.00001 -0.00009 -0.00008 2.95552 R22 2.88413 0.00000 0.00001 0.00010 0.00011 2.88424 R23 2.90161 0.00001 0.00001 -0.00001 0.00000 2.90161 R24 2.84661 0.00000 0.00001 0.00008 0.00008 2.84669 R25 2.06415 0.00000 -0.00001 -0.00009 -0.00009 2.06406 R26 2.06344 0.00000 0.00002 0.00007 0.00009 2.06353 R27 2.06446 0.00000 -0.00001 -0.00008 -0.00009 2.06436 R28 2.06412 0.00000 0.00000 -0.00002 -0.00002 2.06410 R29 2.58128 0.00000 0.00001 -0.00002 -0.00001 2.58126 R30 2.04039 0.00000 0.00000 0.00001 0.00001 2.04040 R31 2.78689 0.00000 0.00000 -0.00002 -0.00003 2.78687 R32 2.71319 0.00000 -0.00001 -0.00017 -0.00018 2.71301 R33 2.64561 0.00000 0.00002 0.00005 0.00006 2.64567 R34 2.64478 0.00000 0.00002 0.00006 0.00008 2.64486 R35 2.61841 -0.00001 0.00000 0.00000 0.00000 2.61840 R36 2.04942 0.00000 0.00000 -0.00003 -0.00003 2.04939 R37 2.64459 0.00000 0.00001 0.00002 0.00003 2.64462 R38 2.04828 0.00000 0.00000 -0.00002 -0.00002 2.04826 R39 2.64352 0.00000 0.00000 0.00002 0.00002 2.64355 R40 2.61950 0.00000 -0.00001 -0.00001 -0.00002 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 -0.00001 -0.00002 -0.00003 2.04763 R43 2.63360 0.00000 0.00000 -0.00004 -0.00004 2.63356 R44 2.63578 0.00000 -0.00001 0.00000 0.00000 2.63578 R45 2.61808 0.00000 0.00000 0.00004 0.00003 2.61812 R46 2.04399 0.00000 0.00000 0.00004 0.00004 2.04402 R47 2.61742 0.00000 0.00002 0.00001 0.00003 2.61745 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00002 2.04690 R50 2.61578 0.00000 0.00000 -0.00002 -0.00002 2.61576 R51 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04738 A1 1.56290 0.00000 0.00000 0.00004 0.00004 1.56294 A2 1.86318 0.00000 -0.00001 -0.00022 -0.00022 1.86296 A3 1.91282 0.00000 -0.00001 0.00006 0.00005 1.91287 A4 2.11052 0.00000 0.00001 -0.00008 -0.00007 2.11045 A5 2.25783 0.00000 0.00001 0.00003 0.00004 2.25787 A6 1.78761 0.00000 0.00002 -0.00003 -0.00001 1.78760 A7 1.78547 0.00000 0.00003 0.00004 0.00007 1.78553 A8 1.95825 0.00000 0.00000 0.00000 -0.00001 1.95824 A9 2.00981 0.00000 -0.00002 -0.00001 -0.00004 2.00977 A10 2.12248 0.00000 0.00002 -0.00009 -0.00007 2.12241 A11 2.15088 0.00000 0.00000 0.00009 0.00009 2.15097 A12 1.92905 0.00000 -0.00001 -0.00006 -0.00007 1.92898 A13 2.14425 0.00000 0.00001 0.00006 0.00008 2.14433 A14 2.20987 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95465 0.00000 0.00001 0.00001 0.00002 1.95467 A16 1.90274 0.00000 0.00000 0.00019 0.00019 1.90293 A17 1.85839 0.00000 0.00003 -0.00002 0.00001 1.85840 A18 1.93028 0.00000 -0.00002 0.00016 0.00014 1.93042 A19 1.91790 0.00000 -0.00002 -0.00012 -0.00014 1.91776 A20 1.89778 0.00000 -0.00001 -0.00024 -0.00024 1.89753 A21 1.91469 0.00000 0.00002 -0.00007 -0.00005 1.91464 A22 1.92933 0.00000 -0.00002 -0.00004 -0.00006 1.92927 A23 1.86860 0.00000 0.00000 -0.00026 -0.00026 1.86834 A24 1.91566 0.00000 0.00000 0.00015 0.00015 1.91581 A25 1.90765 0.00000 0.00001 0.00026 0.00028 1.90793 A26 1.92730 0.00000 -0.00001 -0.00006 -0.00006 1.92724 A27 1.94334 0.00000 -0.00001 -0.00013 -0.00014 1.94319 A28 1.92681 0.00000 0.00003 -0.00005 -0.00002 1.92679 A29 1.88491 0.00000 0.00000 0.00004 0.00004 1.88494 A30 1.91510 0.00000 -0.00001 -0.00001 -0.00001 1.91509 A31 1.90282 0.00000 -0.00001 0.00006 0.00006 1.90288 A32 1.88969 0.00000 0.00000 0.00010 0.00009 1.88979 A33 1.92181 0.00000 0.00000 -0.00006 -0.00006 1.92175 A34 1.92640 0.00000 0.00000 -0.00001 -0.00001 1.92639 A35 1.92845 0.00000 0.00003 -0.00010 -0.00007 1.92838 A36 1.89918 0.00000 -0.00001 0.00007 0.00006 1.89924 A37 1.89597 0.00000 -0.00002 0.00002 0.00001 1.89598 A38 1.89130 0.00000 -0.00001 0.00009 0.00008 1.89138 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0.00002 -0.00006 -0.00004 0.00818 D84 -3.13919 0.00000 0.00002 -0.00002 0.00000 -3.13919 D85 0.00731 0.00000 0.00000 0.00009 0.00009 0.00741 D86 3.13902 0.00000 -0.00001 0.00001 0.00000 3.13902 D87 -3.11525 0.00000 0.00003 -0.00001 0.00002 -3.11523 D88 0.01645 0.00000 0.00002 -0.00009 -0.00007 0.01638 D89 3.13883 0.00000 0.00004 -0.00023 -0.00019 3.13864 D90 0.00106 0.00000 0.00001 -0.00007 -0.00006 0.00100 D91 0.00709 0.00000 0.00005 -0.00014 -0.00009 0.00700 D92 -3.13068 0.00000 0.00002 0.00001 0.00003 -3.13064 D93 3.14074 0.00000 -0.00004 0.00014 0.00011 3.14084 D94 0.00189 0.00000 -0.00003 0.00007 0.00004 0.00192 D95 -0.00469 0.00000 -0.00001 -0.00001 -0.00002 -0.00471 D96 3.13965 0.00000 -0.00001 -0.00008 -0.00009 3.13956 D97 -0.00002 0.00000 0.00000 0.00008 0.00007 0.00005 D98 -3.13577 0.00000 0.00000 0.00004 0.00003 -3.13574 D99 3.13882 0.00000 -0.00001 0.00015 0.00014 3.13896 D100 0.00307 0.00000 -0.00001 0.00011 0.00010 0.00317 D101 -3.10862 0.00000 0.00000 -0.00015 -0.00014 -3.10876 D102 0.02612 0.00000 -0.00003 -0.00021 -0.00024 0.02588 D103 0.00135 0.00000 0.00001 0.00008 0.00009 0.00143 D104 3.13608 0.00000 -0.00002 0.00001 -0.00001 3.13607 D105 -0.02360 0.00000 -0.00001 0.00016 0.00015 -0.02346 D106 3.10727 0.00000 -0.00001 0.00014 0.00014 3.10740 D107 -3.13275 0.00000 -0.00002 -0.00006 -0.00009 -3.13284 D108 -0.00188 0.00000 -0.00002 -0.00008 -0.00010 -0.00198 D109 3.13978 0.00000 0.00002 -0.00013 -0.00010 3.13968 D110 0.00007 0.00000 -0.00001 -0.00006 -0.00007 0.00000 D111 0.00510 0.00000 0.00006 -0.00006 -0.00001 0.00510 D112 -3.13461 0.00000 0.00002 0.00000 0.00002 -3.13458 D113 -3.14074 0.00000 -0.00003 0.00012 0.00009 -3.14066 D114 -0.00011 0.00000 -0.00003 0.00001 -0.00002 -0.00014 D115 -0.00104 0.00000 0.00000 0.00005 0.00006 -0.00098 D116 3.13959 0.00000 0.00000 -0.00005 -0.00005 3.13954 D117 0.00053 0.00000 -0.00001 -0.00005 -0.00006 0.00047 D118 3.14121 0.00000 0.00000 -0.00009 -0.00008 3.14112 D119 -3.14009 0.00000 0.00000 0.00005 0.00005 -3.14004 D120 0.00059 0.00000 0.00001 0.00002 0.00003 0.00061 D121 3.13201 0.00000 0.00002 0.00006 0.00008 3.13208 D122 0.00095 0.00000 0.00001 0.00007 0.00009 0.00103 D123 -0.00868 0.00000 0.00001 0.00009 0.00010 -0.00858 D124 -3.13974 0.00000 0.00000 0.00010 0.00011 -3.13964 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.006398 0.000006 NO RMS Displacement 0.001245 0.000004 NO Predicted change in Energy=-1.335736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991872 7.927100 6.673736 2 9 0 -2.016861 10.808853 2.835351 3 9 0 2.402234 9.482528 -0.008104 4 8 0 1.072918 8.395682 4.460264 5 7 0 1.118564 11.163055 5.088781 6 7 0 2.140038 10.900869 5.935060 7 7 0 2.717070 12.529069 4.475040 8 7 0 -0.509717 7.358515 6.484862 9 7 0 3.787704 4.284608 11.982984 10 6 0 3.070192 11.743815 5.527136 11 6 0 1.483309 12.129025 4.226953 12 6 0 -0.106249 10.395234 5.141658 13 6 0 -0.065963 9.169098 4.188343 14 6 0 -1.364398 8.316064 4.368571 15 6 0 -1.368447 7.099884 3.431260 16 6 0 -1.497106 7.857343 5.797283 17 6 0 -2.207969 7.237786 8.038802 18 6 0 -0.889474 7.009517 7.764442 19 6 0 2.997450 4.747796 11.271805 20 6 0 0.111199 6.432986 8.681583 21 6 0 -0.107455 6.402651 10.064099 22 6 0 0.833159 5.847923 10.916982 23 6 0 2.018215 5.320335 10.391794 24 6 0 2.252544 5.353881 9.013062 25 6 0 1.302625 5.907267 8.168739 26 6 0 0.056558 9.654440 2.746488 27 6 0 1.182123 9.331869 1.990694 28 6 0 1.304898 9.808250 0.695529 29 6 0 0.341316 10.607387 0.102754 30 6 0 -0.787262 10.935683 0.845543 31 6 0 -0.908116 10.458166 2.139134 32 1 0 4.035347 11.799363 6.010148 33 1 0 0.826950 12.504600 3.455194 34 1 0 0.917911 7.959865 5.316814 35 1 0 -2.220975 8.951037 4.131715 36 1 0 -2.756055 7.024483 8.944298 37 1 0 -1.010747 6.830612 10.484849 38 1 0 0.658696 5.829798 11.986590 39 1 0 3.172219 4.946162 8.609345 40 1 0 1.478294 5.930057 7.099758 41 1 0 1.958284 8.715108 2.423301 42 1 0 0.472720 10.962894 -0.911943 43 1 0 -1.572993 11.557620 0.433680 44 1 0 -0.945161 11.046495 4.894028 45 1 0 -0.216496 10.059426 6.173192 46 1 0 -0.485420 6.483507 3.612215 47 1 0 -2.261668 6.493669 3.598674 48 1 0 -1.361493 7.421633 2.387472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897790 0.000000 3 F 8.727125 5.419666 0.000000 4 O 4.652047 4.243874 4.786923 0.000000 5 N 5.466183 3.877409 5.518172 2.838216 0.000000 6 N 5.977076 5.186182 6.115688 3.096729 1.352161 7 N 7.655351 5.296964 5.429468 4.448409 2.190410 8 N 2.553440 5.243591 7.426271 2.771181 4.367478 9 N 9.349788 12.646658 13.142454 8.992348 10.097890 10 C 7.254696 5.830778 6.016516 4.041944 2.082856 11 C 6.608340 3.991316 5.077802 3.763071 1.344948 12 C 4.094602 3.023339 5.800480 2.419284 1.446551 13 C 4.034932 2.885374 4.878565 1.403269 2.487922 14 C 2.848464 2.998411 5.890962 2.440338 3.845667 15 C 3.719333 3.812086 5.632429 2.949272 5.044002 16 C 1.734174 4.213620 7.179735 2.946600 4.274510 17 C 1.718448 6.313869 9.541778 4.991079 5.930951 18 C 2.540015 6.324706 8.795658 4.085344 5.333222 19 C 8.192813 11.534882 12.247789 7.962914 9.105797 20 C 3.986587 7.606266 9.489953 4.753590 6.024663 21 C 4.705143 8.678436 10.827440 6.063697 6.994165 22 C 6.079390 9.901828 11.620235 6.945342 7.893035 23 C 6.761668 10.173765 11.208443 6.747918 7.941579 24 C 6.292678 9.281630 9.922176 5.601075 7.101576 25 C 4.975687 7.968034 8.991796 4.471886 6.094532 26 C 5.263070 2.374791 3.622089 2.356796 2.981629 27 C 6.428568 3.623317 2.346607 2.643321 3.599365 28 C 7.598678 4.076043 1.343630 4.027703 4.601182 29 C 7.840400 3.615061 2.350528 4.941130 5.076746 30 C 6.919516 2.342506 3.607389 4.793545 4.657138 31 C 5.595619 1.355365 4.064593 3.683202 3.647563 32 H 8.050874 6.905771 6.652378 4.771076 3.124329 33 H 6.774652 3.368535 4.858897 4.237201 2.133867 34 H 4.138685 4.784065 5.733801 0.973469 3.217559 35 H 2.846858 2.274577 6.228535 3.356500 4.118437 36 H 2.454747 7.224064 10.620519 6.053741 6.856052 37 H 4.433027 8.680639 11.348267 6.564048 7.240274 38 H 6.778771 10.756150 12.659188 7.962470 8.731258 39 H 7.115377 9.728140 9.768927 5.789744 7.433816 40 H 4.914475 7.362332 7.999714 3.634634 5.617624 41 H 6.572000 4.511688 2.588003 2.243908 3.715152 42 H 8.874794 4.501551 2.594500 5.984265 6.038698 43 H 7.357458 2.554544 4.505953 5.762992 5.391672 44 H 4.133644 2.333060 6.138562 3.359702 2.076168 45 H 3.535544 3.865766 6.737876 2.713807 2.043606 46 H 4.211790 4.653756 5.517189 2.608451 5.162478 47 H 3.470436 4.389010 6.610152 3.934394 5.953953 48 H 4.613641 3.478989 4.914439 3.342393 5.238892 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457775 6.417645 0.000000 9 N 9.114116 11.202081 7.625358 0.000000 10 C 1.319904 1.359494 5.741415 9.891035 0.000000 11 C 2.203926 1.320511 5.641637 11.269478 2.087357 12 C 2.435356 3.601217 3.344943 9.965258 3.472325 13 C 3.304012 4.372284 2.957893 9.973236 4.272821 14 C 4.627761 5.866781 2.475089 10.038729 5.723402 15 C 5.746823 6.874371 3.182577 10.375147 6.757241 16 C 4.744560 6.429046 1.302510 8.885751 6.003154 17 C 6.062101 8.059409 2.305073 7.760537 7.380498 18 C 5.259963 7.368364 1.379616 6.862742 6.564913 19 C 8.190013 10.335514 6.483124 1.159664 9.052668 20 C 5.623305 7.851611 2.463275 5.388086 6.849167 21 C 6.506470 8.760623 3.726450 4.831200 7.694772 22 C 7.215244 9.470240 4.871231 3.508512 8.295559 23 C 7.142805 9.352123 5.080229 2.595325 8.126047 24 C 6.344748 8.502514 4.247403 3.510057 7.324717 25 C 5.534134 7.713127 2.868126 4.832919 6.645875 26 C 4.007676 4.281321 4.423503 11.316776 4.602117 27 C 4.351711 4.330141 5.191724 11.493902 4.678537 28 C 5.417006 4.866394 6.542966 12.809434 5.496098 29 C 6.110428 5.334225 7.211846 13.892264 6.177552 30 C 5.871412 5.290790 6.683942 13.755352 6.119668 31 C 4.888383 4.784043 5.352748 12.532555 5.381299 32 H 2.098839 2.151019 6.372134 9.602481 1.080699 33 H 3.232010 2.147845 6.119457 12.208912 3.147042 34 H 3.244276 4.982287 1.940124 8.135174 4.358305 35 H 5.106108 6.107739 3.316901 10.932622 6.143554 36 H 6.932071 8.957110 3.347602 7.717598 8.239796 37 H 6.869863 9.082227 4.065662 5.634863 8.085329 38 H 8.033128 10.273291 5.828479 3.489745 9.083802 39 H 6.608762 8.648706 4.887691 3.492551 7.464483 40 H 5.148145 7.209068 2.524040 5.646838 6.229531 41 H 4.140415 4.396781 4.942433 10.694094 4.476962 42 H 7.047358 6.042317 8.286704 14.895227 6.987019 43 H 6.669566 5.973353 7.441764 14.663568 6.894717 44 H 3.259357 3.973098 4.039995 10.880094 4.124335 45 H 2.513560 4.193884 2.734600 9.117885 3.749249 46 H 5.639302 6.895595 3.003054 9.652177 6.631752 47 H 6.652604 7.872859 3.485308 10.572205 7.727337 48 H 6.078749 6.861379 4.185464 11.332652 6.941079 11 12 13 14 15 11 C 0.000000 12 C 2.523769 0.000000 13 C 3.341092 1.553654 0.000000 14 C 4.761109 2.550206 1.563995 0.000000 15 C 5.835914 3.921471 2.559548 1.535468 0.000000 16 C 5.440227 2.967359 2.521420 1.506404 2.487642 17 C 7.216643 4.772855 4.810841 3.917255 4.685430 18 C 6.659827 4.353794 4.257987 3.669409 4.360511 19 C 10.315285 8.894110 8.894260 8.911391 9.277259 20 C 7.360114 5.317683 5.263735 4.932082 5.495453 21 C 8.330316 6.338070 6.494572 6.138411 6.787547 22 C 9.199534 7.410457 7.557328 7.335029 7.902564 23 C 9.200524 7.604726 7.592074 7.529652 7.942626 24 C 8.330734 6.779889 6.573376 6.589999 6.878707 25 C 7.367537 5.593745 5.325048 5.230352 5.567825 26 C 3.217291 2.512394 1.526274 2.538015 3.004215 27 C 3.593834 3.566402 2.532563 3.629177 3.682716 28 C 4.229513 4.701484 3.806248 4.779435 4.686816 29 C 4.541866 5.063188 4.350469 5.133889 5.128822 30 C 4.244229 4.383203 3.849078 4.428004 4.662302 31 C 3.587432 3.108393 2.563235 3.125250 3.627610 32 H 3.130713 4.458550 5.201732 6.632148 7.611620 33 H 1.080498 2.857350 3.529925 4.814571 5.833635 34 H 4.346190 2.647754 1.924500 2.496993 3.085825 35 H 4.881639 2.752773 2.166757 1.092253 2.155042 36 H 8.141369 5.730925 5.869845 4.954005 5.685484 37 H 8.570575 6.486473 6.782855 6.304006 7.067784 38 H 10.028570 8.263258 8.514030 8.264903 8.883473 39 H 8.582034 7.243313 6.918401 7.065500 7.215867 40 H 6.832294 5.126669 4.620872 4.607961 4.788561 41 H 3.890191 3.804547 2.723794 3.870855 3.833023 42 H 5.365576 6.107662 5.433305 6.185834 6.097225 43 H 4.904733 5.066315 4.698262 5.102408 5.375754 44 H 2.741227 1.090521 2.189885 2.811959 4.230200 45 H 3.310653 1.090405 2.180589 2.759283 4.195721 46 H 6.010463 4.217176 2.778537 2.168627 1.091972 47 H 6.795353 4.716868 3.510948 2.172317 1.092414 48 H 5.799666 4.243051 2.824034 2.173653 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431786 0.000000 18 C 2.226599 1.365946 0.000000 19 C 7.735678 6.614283 5.703083 0.000000 20 C 3.596474 2.537599 1.474748 4.228423 0.000000 21 C 4.717307 3.035035 2.503649 3.719884 1.400029 22 C 5.973209 4.411813 3.775615 2.453637 2.420854 23 C 6.316916 5.203251 4.267431 1.435661 2.792763 24 C 5.537909 4.939074 3.764632 2.454414 2.420682 25 C 4.155129 3.756519 2.486706 3.720998 1.399602 26 C 3.866624 6.243147 5.750693 10.266695 6.753229 27 C 4.882890 7.242756 6.559040 10.509432 7.370102 28 C 6.138823 8.536461 7.913136 11.846120 8.751822 29 C 6.585605 8.990768 8.553419 12.889436 9.543316 30 C 5.873651 8.211932 7.955903 12.701218 9.082127 31 C 4.526946 6.845915 6.598305 11.457201 7.748853 32 H 6.796534 7.993899 7.090419 8.859281 7.164741 33 H 5.699439 7.613115 7.191083 11.224014 8.043130 34 H 2.464482 4.207344 3.187584 7.078403 3.782039 35 H 2.119969 4.266231 4.328869 9.791838 5.699203 36 H 3.490317 1.079731 2.208259 6.610855 2.939393 37 H 4.823277 2.753594 2.728979 4.585091 2.160703 38 H 6.860462 5.077915 4.649204 2.674213 3.403918 39 H 6.179423 5.875668 4.633427 2.675553 3.403778 40 H 3.776756 4.022499 2.685771 4.594731 2.150362 41 H 4.905021 7.146607 6.288605 9.752715 6.912734 42 H 7.651037 10.058746 9.631430 13.908466 10.615390 43 H 6.516597 8.769381 8.654047 13.591454 9.855267 44 H 3.360238 5.098093 4.953744 9.792540 6.061843 45 H 2.574964 3.925317 3.505271 8.033599 4.421592 46 H 2.772266 4.809448 4.204871 8.591414 5.104606 47 H 2.697785 4.502369 4.416179 9.464847 5.609826 48 H 3.440209 5.717329 5.413358 10.250910 6.539272 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407751 1.399475 0.000000 24 C 2.788224 2.425622 1.398905 0.000000 25 C 2.413736 2.788684 2.408014 1.386168 0.000000 26 C 8.009274 9.047080 9.004624 7.911201 6.707816 27 C 8.684653 9.588445 9.347188 8.141489 7.064748 28 C 10.067917 10.972002 10.708303 9.482657 8.430098 29 C 10.821718 11.825478 11.688851 10.518826 9.384847 30 C 10.295256 11.399340 11.425136 10.349169 9.125886 31 C 8.938307 10.066628 10.152197 9.126576 7.871099 32 H 7.919711 8.351686 8.077465 7.330765 6.844274 33 H 9.043479 9.999483 10.057295 9.168151 8.122104 34 H 5.100295 5.985763 5.825221 4.715363 3.534776 35 H 6.793705 8.062066 8.386973 7.535214 6.162618 36 H 2.942058 4.261247 5.271908 5.280312 4.280484 37 H 1.084489 2.133636 3.385883 3.872461 3.401267 38 H 2.147351 1.083894 2.156669 3.407156 3.872548 39 H 3.872199 3.407281 2.156119 1.083985 2.147845 40 H 3.394888 3.872227 3.391279 2.142935 1.083559 41 H 8.246000 9.034892 8.661694 7.403336 6.428368 42 H 11.899829 12.892491 12.727981 11.538394 10.426260 43 H 11.021183 12.177431 12.286762 11.257304 10.001340 44 H 6.999762 8.152518 8.473248 7.719949 6.495224 45 H 5.340697 6.429780 6.726776 6.025211 4.850810 46 H 6.463451 7.449983 7.320099 6.159679 4.928597 47 H 6.815470 7.971987 8.114221 7.140926 5.825251 48 H 7.844841 8.946820 8.939074 7.825299 6.543231 26 27 28 29 30 26 C 0.000000 27 C 1.393619 0.000000 28 C 2.405918 1.385447 0.000000 29 C 2.824628 2.428625 1.385096 0.000000 30 C 2.442787 2.786048 2.381331 1.390396 0.000000 31 C 1.394794 2.379007 2.720995 2.393781 1.384198 32 H 5.575207 5.512297 6.298020 7.068520 7.118752 33 H 3.036310 3.512425 3.887736 3.882539 3.446369 34 H 3.196888 3.607669 4.992250 5.876075 5.635190 35 H 2.756952 4.038574 4.997396 5.053845 4.097960 36 H 7.296596 8.317805 9.606398 10.030145 9.206708 37 H 8.306346 9.122261 10.490916 11.130139 10.479398 38 H 10.018480 10.604547 11.988899 12.812167 12.340331 39 H 8.139307 8.185442 9.473926 10.603093 10.574898 40 H 5.902823 6.145127 7.488965 8.492832 8.324917 41 H 2.145543 1.081651 2.146409 3.402976 3.867595 42 H 3.907603 3.404232 2.147019 1.083173 2.162650 43 H 3.409782 3.868969 3.378034 2.162645 1.083425 44 H 2.748305 3.986806 4.921727 4.980375 4.053077 45 H 3.461340 4.469761 5.690564 6.120590 5.429313 46 H 3.331372 3.677390 4.771395 5.477791 5.250472 47 H 4.011343 4.743488 5.668783 5.993301 5.430019 48 H 2.669305 3.205685 3.958315 4.274169 3.880185 31 32 33 34 35 31 C 0.000000 32 H 6.420388 0.000000 33 H 2.988371 4.161606 0.000000 34 H 4.435486 4.994083 4.912079 0.000000 35 H 2.822307 7.126222 4.730258 3.498498 0.000000 36 H 7.843170 8.805217 8.543996 5.247057 5.211418 37 H 9.100585 8.377023 9.218857 5.630588 6.806113 38 H 10.993138 9.096996 10.833559 7.006446 8.929373 39 H 9.428412 7.380188 9.444339 5.000507 8.073087 40 H 7.127869 6.494191 7.545310 2.759173 5.623184 41 H 3.366786 5.166457 4.087171 3.166257 4.521122 42 H 3.386817 7.829900 4.644807 6.929199 6.061522 43 H 2.135283 7.912579 3.973166 6.556939 4.570516 44 H 2.817258 5.159263 2.708632 3.630023 2.569001 45 H 4.112293 4.596970 3.801995 2.535432 3.068240 46 H 4.259877 7.378735 6.164457 2.656055 3.061166 47 H 4.436170 8.580093 6.759545 3.900187 2.514845 48 H 3.080221 7.836720 5.636122 3.750523 2.473897 36 37 38 39 40 36 H 0.000000 37 H 2.336018 0.000000 38 H 4.726873 2.458433 0.000000 39 H 6.290949 4.956396 4.301673 0.000000 40 H 4.746557 4.297111 4.956099 2.473112 0.000000 41 H 8.222323 8.795170 10.073253 7.344776 5.464078 42 H 11.094213 12.213243 13.883638 11.582025 9.514620 43 H 9.714916 11.121454 13.086562 11.535594 9.242100 44 H 5.988373 7.002518 8.949342 8.244420 6.075880 45 H 4.831073 5.444857 7.242327 6.600280 4.558785 46 H 5.820614 6.901417 8.477411 6.380679 4.040475 47 H 5.394616 7.006978 8.906536 7.551737 5.153889 48 H 6.715244 8.126490 9.937714 8.086668 5.700424 41 42 43 44 45 41 H 0.000000 42 H 4.287575 0.000000 43 H 4.950594 2.519790 0.000000 44 H 4.468763 5.977179 4.533224 0.000000 45 H 4.538561 7.175682 6.084954 1.772433 0.000000 46 H 3.516425 6.438241 6.085435 4.761855 4.406600 47 H 4.911649 6.913503 6.011245 4.913182 4.850309 48 H 3.563044 5.176003 4.579129 4.426712 4.754014 46 47 48 46 H 0.000000 47 H 1.776329 0.000000 48 H 1.774142 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322235 0.0729842 0.0655230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5612159740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5187613124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.001975 -0.000062 0.000406 Rot= 1.000000 0.000010 -0.000029 0.000042 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 7.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3002 2530. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2801 2682. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265708 A.U. after 8 cycles NFock= 8 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 -0.000001136 -0.000002891 -0.000033951 2 9 0.000018171 -0.000015346 0.000020322 3 9 -0.000003569 -0.000001199 -0.000005101 4 8 0.000008831 -0.000028062 0.000066731 5 7 -0.000029681 0.000041481 0.000053494 6 7 0.000053378 -0.000115847 -0.000136294 7 7 0.000084565 -0.000087266 -0.000066255 8 7 -0.000059139 -0.000005015 0.000017962 9 7 -0.000056352 0.000023757 -0.000035155 10 6 -0.000081226 0.000149914 0.000105510 11 6 0.000016739 0.000008168 0.000066170 12 6 -0.000036182 -0.000048032 -0.000007230 13 6 0.000018445 0.000033675 -0.000057994 14 6 0.000009917 -0.000018437 0.000030483 15 6 0.000029311 0.000002009 0.000007644 16 6 0.000025057 0.000015824 0.000020213 17 6 -0.000006645 0.000009474 -0.000006909 18 6 0.000029084 -0.000001670 -0.000030145 19 6 0.000106624 -0.000059838 0.000062400 20 6 0.000027050 -0.000020827 0.000019792 21 6 0.000011101 -0.000013516 -0.000011992 22 6 0.000008217 0.000012604 -0.000038818 23 6 -0.000045436 0.000027453 -0.000022138 24 6 -0.000008150 0.000001638 0.000009966 25 6 -0.000025758 0.000011538 0.000016569 26 6 -0.000032895 0.000019092 0.000019639 27 6 0.000035329 0.000000068 -0.000018098 28 6 -0.000026989 0.000006390 0.000023029 29 6 0.000022112 0.000003892 -0.000010281 30 6 0.000010888 -0.000005405 -0.000003916 31 6 -0.000014922 0.000014395 0.000020018 32 1 0.000000256 0.000003880 -0.000012040 33 1 -0.000009694 -0.000002544 -0.000016294 34 1 0.000041101 0.000003048 0.000022353 35 1 -0.000031127 0.000024256 -0.000003617 36 1 0.000008200 0.000001812 0.000000890 37 1 -0.000010530 0.000005550 -0.000000278 38 1 0.000001139 -0.000004613 0.000006074 39 1 -0.000000802 -0.000006042 -0.000000372 40 1 -0.000003150 -0.000001308 -0.000007315 41 1 -0.000009934 0.000010313 -0.000017412 42 1 -0.000008838 0.000001787 0.000004541 43 1 -0.000000488 0.000001785 -0.000008228 44 1 -0.000021766 0.000023272 -0.000037097 45 1 0.000016634 -0.000006082 0.000009639 46 1 -0.000031210 0.000012831 -0.000006543 47 1 -0.000023937 -0.000019094 -0.000001459 48 1 -0.000002592 -0.000006873 -0.000008505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149914 RMS 0.000035215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000091932 RMS 0.000020731 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 4.02D-07 DEPred=-1.34D-08 R=-3.01D+01 Trust test=-3.01D+01 RLast= 6.93D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00197 0.00337 0.00403 0.00653 Eigenvalues --- 0.00771 0.00833 0.00856 0.01290 0.01531 Eigenvalues --- 0.01634 0.01867 0.01892 0.01931 0.01967 Eigenvalues --- 0.02042 0.02098 0.02138 0.02148 0.02168 Eigenvalues --- 0.02203 0.02226 0.02234 0.02249 0.02278 Eigenvalues --- 0.02297 0.02328 0.02505 0.02540 0.02625 Eigenvalues --- 0.02652 0.03379 0.03388 0.04459 0.04526 Eigenvalues --- 0.04767 0.05028 0.05362 0.05433 0.05505 Eigenvalues --- 0.05586 0.05812 0.06338 0.06467 0.06664 Eigenvalues --- 0.07506 0.07885 0.08723 0.09483 0.11990 Eigenvalues --- 0.12549 0.13299 0.13745 0.14525 0.14899 Eigenvalues --- 0.15288 0.15634 0.15712 0.15856 0.15901 Eigenvalues --- 0.16010 0.16057 0.16079 0.16552 0.17321 Eigenvalues --- 0.17615 0.18521 0.18718 0.19580 0.20408 Eigenvalues --- 0.21474 0.21855 0.22064 0.22182 0.22470 Eigenvalues --- 0.22734 0.23257 0.23897 0.24409 0.24802 Eigenvalues --- 0.25080 0.25607 0.26730 0.27783 0.28273 Eigenvalues --- 0.28363 0.29441 0.29638 0.30014 0.31066 Eigenvalues --- 0.31610 0.33605 0.33750 0.34173 0.34334 Eigenvalues --- 0.34448 0.34675 0.34892 0.35333 0.35418 Eigenvalues --- 0.35448 0.35495 0.35551 0.35599 0.35625 Eigenvalues --- 0.35900 0.35904 0.36345 0.36497 0.36675 Eigenvalues --- 0.37203 0.38108 0.39429 0.39837 0.40678 Eigenvalues --- 0.42591 0.43307 0.43676 0.43778 0.45385 Eigenvalues --- 0.46051 0.46441 0.46962 0.47083 0.47744 Eigenvalues --- 0.48086 0.48269 0.49279 0.49656 0.51611 Eigenvalues --- 0.52241 0.53287 0.54830 0.55379 0.60492 Eigenvalues --- 0.62287 0.65298 1.26270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-2.61685968D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01579 0.22375 -0.02425 0.11388 0.67084 Iteration 1 RMS(Cart)= 0.00112643 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27711 -0.00002 -0.00003 0.00000 -0.00003 3.27708 R2 3.24740 0.00001 0.00004 -0.00001 0.00003 3.24743 R3 2.56127 -0.00001 -0.00002 -0.00001 -0.00002 2.56125 R4 2.53909 0.00000 0.00001 0.00001 0.00002 2.53911 R5 2.65179 0.00007 0.00009 0.00001 0.00010 2.65189 R6 1.83959 0.00001 -0.00003 0.00000 -0.00003 1.83956 R7 2.55521 -0.00002 -0.00003 0.00001 -0.00002 2.55520 R8 2.54158 0.00000 0.00000 0.00000 -0.00001 2.54157 R9 2.73359 0.00002 0.00010 0.00000 0.00010 2.73369 R10 2.49426 0.00001 0.00002 -0.00001 0.00001 2.49427 R11 2.56907 -0.00004 -0.00007 0.00000 -0.00007 2.56900 R12 2.49540 0.00001 0.00002 0.00000 0.00002 2.49543 R13 2.46139 -0.00003 -0.00006 -0.00001 -0.00007 2.46132 R14 2.60710 -0.00004 -0.00010 0.00000 -0.00009 2.60700 R15 2.19145 -0.00007 -0.00006 0.00000 -0.00006 2.19139 R16 2.04223 -0.00001 -0.00001 0.00000 -0.00001 2.04221 R17 2.04184 0.00002 0.00005 0.00000 0.00005 2.04190 R18 2.93598 -0.00005 -0.00009 -0.00001 -0.00010 2.93588 R19 2.06079 0.00004 0.00008 0.00000 0.00008 2.06087 R20 2.06057 0.00001 0.00002 0.00000 0.00003 2.06059 R21 2.95552 0.00004 0.00008 0.00000 0.00008 2.95560 R22 2.88424 -0.00001 -0.00010 0.00000 -0.00010 2.88414 R23 2.90161 0.00002 0.00002 0.00000 0.00002 2.90163 R24 2.84669 -0.00003 -0.00008 -0.00001 -0.00009 2.84661 R25 2.06406 0.00004 0.00010 0.00000 0.00010 2.06416 R26 2.06353 -0.00003 -0.00008 0.00000 -0.00008 2.06344 R27 2.06436 0.00003 0.00009 0.00000 0.00009 2.06445 R28 2.06410 0.00001 0.00002 0.00000 0.00003 2.06413 R29 2.58126 0.00001 0.00002 0.00000 0.00002 2.58129 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78687 0.00001 0.00004 -0.00001 0.00003 2.78690 R32 2.71301 0.00007 0.00017 0.00001 0.00018 2.71319 R33 2.64567 -0.00002 -0.00005 0.00000 -0.00005 2.64562 R34 2.64486 -0.00003 -0.00007 0.00000 -0.00007 2.64479 R35 2.61840 -0.00001 -0.00001 0.00000 -0.00001 2.61839 R36 2.04939 0.00001 0.00003 0.00000 0.00003 2.04942 R37 2.64462 -0.00001 -0.00003 0.00000 -0.00003 2.64460 R38 2.04826 0.00001 0.00002 0.00000 0.00002 2.04829 R39 2.64355 -0.00001 -0.00003 0.00000 -0.00003 2.64352 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63356 0.00002 0.00004 0.00000 0.00004 2.63360 R44 2.63578 -0.00002 0.00001 0.00000 0.00001 2.63579 R45 2.61812 -0.00001 -0.00003 0.00000 -0.00003 2.61809 R46 2.04402 -0.00002 -0.00004 0.00000 -0.00004 2.04398 R47 2.61745 -0.00001 -0.00003 0.00000 -0.00003 2.61742 R48 2.62747 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04690 0.00000 -0.00002 0.00000 -0.00002 2.04688 R50 2.61576 0.00001 0.00002 0.00000 0.00002 2.61577 R51 2.04738 0.00000 0.00001 0.00000 0.00001 2.04739 A1 1.56294 -0.00002 -0.00004 -0.00001 -0.00004 1.56290 A2 1.86296 0.00006 0.00022 0.00000 0.00021 1.86317 A3 1.91287 -0.00003 -0.00006 0.00000 -0.00006 1.91281 A4 2.11045 0.00002 0.00007 0.00000 0.00007 2.11052 A5 2.25787 0.00001 -0.00002 -0.00001 -0.00003 2.25784 A6 1.78760 0.00001 0.00002 0.00000 0.00002 1.78761 A7 1.78553 -0.00002 -0.00006 0.00000 -0.00006 1.78547 A8 1.95824 0.00002 0.00002 0.00000 0.00002 1.95826 A9 2.00977 0.00001 0.00003 0.00000 0.00004 2.00981 A10 2.12241 0.00001 0.00006 0.00000 0.00007 2.12248 A11 2.15097 -0.00002 -0.00009 -0.00001 -0.00009 2.15088 A12 1.92898 0.00002 0.00007 0.00000 0.00007 1.92905 A13 2.14433 -0.00002 -0.00008 0.00001 -0.00007 2.14426 A14 2.20986 -0.00001 0.00001 -0.00001 0.00000 2.20986 A15 1.95467 -0.00001 -0.00003 0.00002 -0.00001 1.95466 A16 1.90293 0.00000 -0.00017 -0.00001 -0.00018 1.90275 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93042 -0.00001 -0.00013 -0.00001 -0.00014 1.93028 A19 1.91776 0.00000 0.00010 0.00001 0.00010 1.91786 A20 1.89753 0.00001 0.00025 -0.00001 0.00025 1.89778 A21 1.91464 -0.00002 0.00003 0.00001 0.00004 1.91468 A22 1.92927 0.00002 0.00008 -0.00001 0.00007 1.92934 A23 1.86834 0.00005 0.00027 0.00000 0.00027 1.86861 A24 1.91581 0.00000 -0.00015 -0.00001 -0.00016 1.91565 A25 1.90793 -0.00003 -0.00026 0.00001 -0.00025 1.90768 A26 1.92724 -0.00002 0.00004 0.00000 0.00003 1.92728 A27 1.94319 0.00003 0.00015 0.00001 0.00016 1.94335 A28 1.92679 0.00001 0.00004 -0.00001 0.00003 1.92682 A29 1.88494 -0.00002 -0.00004 -0.00001 -0.00004 1.88490 A30 1.91509 -0.00002 0.00000 0.00000 0.00001 1.91510 A31 1.90288 0.00000 -0.00006 0.00000 -0.00005 1.90283 A32 1.88979 0.00000 -0.00011 0.00000 -0.00011 1.88968 A33 1.92175 0.00000 0.00004 0.00000 0.00003 1.92179 A34 1.92639 0.00001 0.00002 0.00000 0.00002 1.92641 A35 1.92838 0.00001 0.00010 0.00001 0.00010 1.92848 A36 1.89924 -0.00001 -0.00006 0.00000 -0.00007 1.89917 A37 1.89598 -0.00001 -0.00001 -0.00001 -0.00002 1.89596 A38 1.89138 -0.00001 -0.00008 0.00000 -0.00008 1.89130 A39 1.98452 0.00001 0.00003 0.00000 0.00004 1.98456 A40 2.14483 -0.00003 -0.00021 0.00000 -0.00020 2.14462 A41 2.15376 0.00002 0.00017 -0.00001 0.00016 2.15392 A42 1.92602 0.00001 -0.00001 0.00001 0.00000 1.92602 A43 2.11048 0.00000 0.00012 -0.00001 0.00011 2.11059 A44 2.24645 -0.00001 -0.00012 0.00000 -0.00011 2.24634 A45 1.99294 -0.00002 -0.00001 0.00000 -0.00001 1.99293 A46 2.08165 0.00001 0.00005 -0.00001 0.00004 2.08169 A47 2.20854 0.00001 -0.00004 0.00001 -0.00003 2.20851 A48 2.11369 0.00000 0.00000 0.00000 -0.00001 2.11368 A49 2.09045 0.00000 -0.00004 0.00001 -0.00003 2.09042 A50 2.07904 0.00000 0.00004 0.00000 0.00004 2.07908 A51 2.10655 0.00000 -0.00005 0.00000 -0.00004 2.10650 A52 2.09977 0.00000 -0.00005 0.00001 -0.00004 2.09973 A53 2.07671 0.00001 0.00010 -0.00001 0.00008 2.07679 A54 2.08837 0.00001 0.00004 0.00000 0.00004 2.08841 A55 2.10000 0.00000 0.00001 -0.00001 0.00000 2.10000 A56 2.09477 -0.00001 -0.00004 0.00000 -0.00004 2.09473 A57 2.09196 0.00001 0.00000 0.00000 0.00000 2.09196 A58 2.09374 0.00000 0.00002 0.00000 0.00002 2.09377 A59 2.09748 -0.00001 -0.00002 -0.00001 -0.00002 2.09745 A60 2.08875 0.00000 -0.00001 0.00000 -0.00001 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09985 0.00000 0.00001 0.00000 0.00001 2.09985 A63 2.10612 0.00000 -0.00001 0.00000 0.00000 2.10612 A64 2.08472 0.00000 -0.00004 0.00000 -0.00003 2.08469 A65 2.09233 0.00000 0.00004 0.00000 0.00004 2.09236 A66 2.09851 0.00009 0.00015 0.00000 0.00016 2.09867 A67 2.14014 -0.00009 -0.00016 -0.00001 -0.00017 2.13997 A68 2.04409 0.00000 0.00000 0.00001 0.00001 2.04409 A69 2.09321 -0.00001 -0.00004 -0.00001 -0.00005 2.09316 A70 2.08820 0.00002 0.00008 0.00000 0.00008 2.08828 A71 2.10176 0.00000 -0.00004 0.00001 -0.00003 2.10172 A72 2.06983 0.00000 -0.00002 0.00000 -0.00002 2.06981 A73 2.07591 -0.00001 -0.00005 -0.00001 -0.00005 2.07585 A74 2.13745 0.00002 0.00006 0.00001 0.00007 2.13752 A75 2.06267 -0.00001 -0.00003 0.00000 -0.00004 2.06263 A76 2.10119 0.00001 0.00009 0.00000 0.00009 2.10128 A77 2.11932 -0.00001 -0.00006 0.00000 -0.00005 2.11927 A78 2.08136 0.00000 0.00001 0.00000 0.00001 2.08138 A79 2.11896 -0.00001 -0.00007 0.00000 -0.00007 2.11889 A80 2.08286 0.00001 0.00006 0.00000 0.00006 2.08292 A81 2.08426 -0.00004 -0.00005 0.00000 -0.00005 2.08421 A82 2.05129 0.00004 0.00006 0.00000 0.00006 2.05135 A83 2.14759 0.00000 -0.00001 0.00000 -0.00001 2.14758 A84 3.14112 -0.00003 -0.00027 -0.00004 -0.00030 3.14082 A85 3.14259 0.00001 0.00014 -0.00001 0.00013 3.14272 D1 -0.00024 0.00001 0.00018 -0.00002 0.00016 -0.00008 D2 3.12833 0.00000 -0.00010 0.00002 -0.00008 3.12825 D3 0.00834 -0.00001 -0.00014 0.00001 -0.00013 0.00821 D4 -3.11202 0.00000 -0.00010 0.00001 -0.00008 -3.11210 D5 1.24588 -0.00001 -0.00147 0.00004 -0.00143 1.24445 D6 -0.86916 -0.00001 -0.00135 0.00005 -0.00130 -0.87047 D7 -2.96893 -0.00003 -0.00161 0.00006 -0.00155 -2.97048 D8 0.00478 0.00006 0.00089 0.00001 0.00091 0.00568 D9 3.08461 0.00004 0.00061 -0.00005 0.00055 3.08517 D10 -0.00679 -0.00001 -0.00023 0.00000 -0.00023 -0.00701 D11 3.14127 -0.00003 -0.00063 0.00000 -0.00062 3.14065 D12 -3.07984 0.00001 0.00008 0.00008 0.00016 -3.07968 D13 0.06822 -0.00001 -0.00032 0.00008 -0.00024 0.06798 D14 -1.59466 0.00001 0.00148 0.00000 0.00148 -1.59317 D15 2.54634 0.00002 0.00179 0.00000 0.00179 2.54813 D16 0.50196 0.00001 0.00158 0.00002 0.00160 0.50356 D17 1.47166 -0.00001 0.00114 -0.00008 0.00105 1.47272 D18 -0.67053 0.00000 0.00144 -0.00008 0.00136 -0.66917 D19 -2.71491 -0.00001 0.00124 -0.00007 0.00117 -2.71374 D20 -0.00140 -0.00009 -0.00130 -0.00003 -0.00133 -0.00273 D21 3.13207 0.00000 -0.00006 -0.00001 -0.00006 3.13201 D22 -0.00248 0.00009 0.00118 0.00003 0.00121 -0.00127 D23 -3.13580 -0.00001 -0.00009 0.00001 -0.00008 -3.13589 D24 0.00545 -0.00004 -0.00052 -0.00002 -0.00054 0.00491 D25 3.14027 -0.00002 -0.00011 -0.00002 -0.00013 3.14014 D26 -0.00795 -0.00001 -0.00017 0.00002 -0.00015 -0.00810 D27 -3.13645 0.00000 0.00012 -0.00002 0.00010 -3.13635 D28 0.01479 0.00000 0.00006 -0.00002 0.00004 0.01483 D29 -3.13719 0.00000 0.00004 0.00000 0.00004 -3.13715 D30 0.94149 0.00000 0.00024 0.00002 0.00026 0.94174 D31 3.06462 0.00002 0.00026 0.00001 0.00027 3.06489 D32 -1.10222 -0.00002 0.00005 0.00001 0.00005 -1.10217 D33 3.06800 0.00000 -0.00009 0.00002 -0.00008 3.06792 D34 -1.09205 0.00001 -0.00007 0.00001 -0.00006 -1.09212 D35 1.02429 -0.00003 -0.00029 0.00001 -0.00028 1.02401 D36 -1.12014 0.00001 0.00020 0.00001 0.00021 -1.11993 D37 1.00300 0.00002 0.00023 0.00000 0.00022 1.00322 D38 3.11934 -0.00002 0.00001 0.00000 0.00000 3.11934 D39 -1.03705 -0.00002 -0.00015 0.00001 -0.00013 -1.03718 D40 1.09454 -0.00002 -0.00001 0.00002 0.00000 1.09454 D41 -3.12560 -0.00003 -0.00015 0.00001 -0.00013 -3.12573 D42 3.13179 -0.00001 -0.00014 0.00001 -0.00012 3.13166 D43 -1.01981 -0.00001 0.00000 0.00002 0.00001 -1.01980 D44 1.04324 -0.00001 -0.00014 0.00001 -0.00012 1.04311 D45 1.02710 0.00003 0.00026 0.00001 0.00027 1.02737 D46 -3.12450 0.00004 0.00039 0.00001 0.00041 -3.12410 D47 -1.06145 0.00003 0.00026 0.00001 0.00027 -1.06118 D48 -0.03116 0.00002 -0.00006 0.00000 -0.00006 -0.03122 D49 -3.13957 0.00002 0.00016 -0.00002 0.00014 -3.13943 D50 2.04157 0.00000 -0.00001 0.00002 0.00000 2.04157 D51 -1.06684 0.00001 0.00021 0.00000 0.00021 -1.06663 D52 -2.13222 -0.00002 -0.00035 0.00001 -0.00034 -2.13256 D53 1.04255 -0.00002 -0.00013 0.00000 -0.00013 1.04242 D54 1.00423 0.00001 0.00062 -0.00008 0.00054 1.00478 D55 3.10140 0.00001 0.00058 -0.00009 0.00050 3.10189 D56 -1.09015 0.00001 0.00056 -0.00008 0.00048 -1.08967 D57 -1.13410 -0.00001 0.00047 -0.00008 0.00039 -1.13371 D58 0.96306 -0.00001 0.00043 -0.00008 0.00035 0.96341 D59 3.05470 -0.00001 0.00041 -0.00008 0.00033 3.05503 D60 3.08211 0.00001 0.00064 -0.00009 0.00055 3.08266 D61 -1.10391 0.00000 0.00059 -0.00009 0.00050 -1.10341 D62 0.98772 0.00000 0.00057 -0.00008 0.00049 0.98821 D63 2.36721 -0.00001 0.00064 -0.00020 0.00044 2.36765 D64 -0.78866 -0.00002 0.00033 -0.00015 0.00018 -0.78849 D65 -1.76793 0.00001 0.00085 -0.00019 0.00066 -1.76727 D66 1.35938 0.00001 0.00054 -0.00014 0.00040 1.35978 D67 0.30713 0.00000 0.00072 -0.00019 0.00054 0.30767 D68 -2.84875 -0.00001 0.00041 -0.00014 0.00027 -2.84847 D69 -0.01467 0.00001 0.00008 0.00000 0.00008 -0.01459 D70 3.13820 0.00000 0.00010 -0.00001 0.00008 3.13829 D71 3.10357 0.00000 0.00004 0.00000 0.00003 3.10361 D72 -0.02674 0.00000 0.00006 -0.00002 0.00004 -0.02670 D73 2.83368 -0.00001 -0.00164 0.00021 -0.00143 2.83225 D74 -0.30626 -0.00001 -0.00162 0.00021 -0.00141 -0.30767 D75 -0.31971 0.00000 -0.00166 0.00023 -0.00143 -0.32114 D76 2.82354 0.00000 -0.00164 0.00023 -0.00141 2.82213 D77 3.13128 0.00000 0.00007 0.00001 0.00008 3.13136 D78 -0.02951 0.00000 -0.00004 0.00002 -0.00002 -0.02953 D79 -0.01195 0.00000 0.00005 0.00001 0.00006 -0.01189 D80 3.11044 0.00000 -0.00006 0.00002 -0.00004 3.11040 D81 -3.13503 0.00000 0.00006 -0.00002 0.00005 -3.13498 D82 0.00078 0.00000 -0.00003 -0.00001 -0.00004 0.00074 D83 0.00818 0.00000 0.00008 -0.00002 0.00007 0.00825 D84 -3.13919 0.00000 -0.00001 -0.00002 -0.00002 -3.13921 D85 0.00741 0.00000 -0.00014 0.00000 -0.00014 0.00727 D86 3.13902 0.00000 -0.00001 0.00000 0.00000 3.13901 D87 -3.11523 0.00000 -0.00003 -0.00001 -0.00004 -3.11527 D88 0.01638 0.00000 0.00010 -0.00001 0.00010 0.01647 D89 3.13864 0.00001 0.00026 0.00001 0.00027 3.13891 D90 0.00100 0.00000 0.00010 -0.00001 0.00009 0.00109 D91 0.00700 0.00000 0.00013 0.00001 0.00014 0.00713 D92 -3.13064 0.00000 -0.00003 -0.00001 -0.00004 -3.13068 D93 3.14084 0.00000 -0.00013 -0.00002 -0.00015 3.14069 D94 0.00192 0.00000 -0.00008 0.00000 -0.00008 0.00184 D95 -0.00471 0.00000 0.00003 0.00000 0.00003 -0.00468 D96 3.13956 0.00000 0.00008 0.00002 0.00010 3.13966 D97 0.00005 0.00000 -0.00012 0.00001 -0.00011 -0.00006 D98 -3.13574 0.00000 -0.00003 0.00001 -0.00002 -3.13575 D99 3.13896 0.00000 -0.00017 -0.00001 -0.00018 3.13878 D100 0.00317 0.00000 -0.00008 -0.00001 -0.00009 0.00309 D101 -3.10876 0.00000 0.00011 -0.00001 0.00011 -3.10865 D102 0.02588 0.00001 0.00019 -0.00001 0.00019 0.02607 D103 0.00143 0.00000 -0.00010 0.00001 -0.00009 0.00134 D104 3.13607 0.00000 -0.00002 0.00001 -0.00001 3.13606 D105 -0.02346 0.00000 -0.00013 -0.00001 -0.00014 -0.02360 D106 3.10740 0.00000 -0.00012 0.00001 -0.00011 3.10729 D107 -3.13284 0.00000 0.00008 -0.00003 0.00006 -3.13278 D108 -0.00198 0.00000 0.00009 -0.00001 0.00009 -0.00189 D109 3.13968 0.00000 0.00011 0.00002 0.00013 3.13981 D110 0.00000 0.00000 0.00010 -0.00001 0.00009 0.00009 D111 0.00510 0.00000 0.00003 0.00002 0.00005 0.00514 D112 -3.13458 0.00000 0.00001 -0.00001 0.00001 -3.13458 D113 -3.14066 0.00000 -0.00008 -0.00003 -0.00011 -3.14077 D114 -0.00014 0.00000 0.00002 -0.00001 0.00001 -0.00013 D115 -0.00098 0.00000 -0.00007 0.00000 -0.00007 -0.00106 D116 3.13954 0.00000 0.00003 0.00002 0.00005 3.13959 D117 0.00047 0.00000 0.00006 0.00000 0.00006 0.00054 D118 3.14112 0.00000 0.00008 0.00002 0.00010 3.14122 D119 -3.14004 0.00000 -0.00005 -0.00001 -0.00006 -3.14010 D120 0.00061 0.00000 -0.00003 0.00000 -0.00002 0.00059 D121 3.13208 0.00000 -0.00007 0.00002 -0.00005 3.13204 D122 0.00103 0.00000 -0.00007 0.00000 -0.00007 0.00096 D123 -0.00858 0.00000 -0.00009 0.00000 -0.00008 -0.00867 D124 -3.13964 0.00000 -0.00009 -0.00002 -0.00011 -3.13975 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.005134 0.000006 NO RMS Displacement 0.001126 0.000004 NO Predicted change in Energy=-4.063750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991708 7.926188 6.672972 2 9 0 -2.016738 10.808342 2.836354 3 9 0 2.401906 9.484220 -0.008768 4 8 0 1.073558 8.395229 4.460034 5 7 0 1.118732 11.162811 5.088433 6 7 0 2.141093 10.899818 5.933373 7 7 0 2.716528 12.529712 4.474613 8 7 0 -0.509372 7.358192 6.484862 9 7 0 3.786635 4.284621 11.984473 10 6 0 3.070396 11.744014 5.526079 11 6 0 1.482613 12.129664 4.227237 12 6 0 -0.105912 10.394631 5.141456 13 6 0 -0.065424 9.168592 4.188109 14 6 0 -1.363895 8.315544 4.368373 15 6 0 -1.368257 7.099369 3.431041 16 6 0 -1.496633 7.856857 5.797045 17 6 0 -2.207998 7.237146 8.038308 18 6 0 -0.889373 7.009131 7.764299 19 6 0 2.996884 4.747867 11.272823 20 6 0 0.111150 6.432786 8.681748 21 6 0 -0.107159 6.403966 10.064323 22 6 0 0.833359 5.849486 10.917461 23 6 0 2.017859 5.320488 10.392476 24 6 0 2.251790 5.352484 9.013655 25 6 0 1.302034 5.905770 8.169075 26 6 0 0.056837 9.654379 2.746437 27 6 0 1.182353 9.332429 1.990266 28 6 0 1.304699 9.809453 0.695315 29 6 0 0.340880 10.608697 0.103105 30 6 0 -0.787618 10.936379 0.846278 31 6 0 -0.908111 10.458235 2.139680 32 1 0 4.035925 11.799412 6.008345 33 1 0 0.825609 12.505606 3.456166 34 1 0 0.919298 7.960287 5.317146 35 1 0 -2.220492 8.950621 4.131618 36 1 0 -2.756174 7.023720 8.943717 37 1 0 -1.010058 6.833012 10.484858 38 1 0 0.659206 5.832515 11.987150 39 1 0 3.171000 4.943593 8.610058 40 1 0 1.477362 5.927401 7.100001 41 1 0 1.958746 8.715620 2.422336 42 1 0 0.471915 10.964688 -0.911461 43 1 0 -1.573563 11.558303 0.434788 44 1 0 -0.944911 11.045782 4.893636 45 1 0 -0.215975 10.058849 6.173031 46 1 0 -0.485609 6.482583 3.612189 47 1 0 -2.261810 6.493495 3.598234 48 1 0 -1.360944 7.421021 2.387212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896633 0.000000 3 F 8.727209 5.419634 0.000000 4 O 4.652255 4.243746 4.787546 0.000000 5 N 5.466462 3.876683 5.517759 2.838387 0.000000 6 N 5.977886 5.185311 6.113998 3.095695 1.352151 7 N 7.655663 5.296302 5.429061 4.448990 2.190467 8 N 2.553428 5.242833 7.427163 2.771469 4.367592 9 N 9.349812 12.646191 13.145004 8.993057 10.098642 10 C 7.255361 5.830012 6.015653 4.042051 2.082865 11 C 6.608357 3.990727 5.078111 3.763978 1.344943 12 C 4.094700 3.022566 5.800241 2.419317 1.446604 13 C 4.035003 2.885074 4.878638 1.403322 2.487915 14 C 2.848253 2.997888 5.891215 2.440477 3.845627 15 C 3.718782 3.811911 5.633288 2.949668 5.044168 16 C 1.734158 4.212774 7.180138 2.946749 4.274529 17 C 1.718466 6.312714 9.542326 4.991374 5.931251 18 C 2.540039 6.323733 8.796542 4.085650 5.333461 19 C 8.192898 11.534287 12.249952 7.963449 9.106352 20 C 3.986622 7.605395 9.491253 4.753976 6.024971 21 C 4.705215 8.676898 10.828229 6.063603 6.993490 22 C 6.079434 9.900384 11.621278 6.945277 7.892429 23 C 6.761667 10.172979 11.210264 6.748304 7.941917 24 C 6.292616 9.281474 9.924610 5.601963 7.102893 25 C 4.975603 7.967896 8.994006 4.472873 6.095936 26 C 5.262883 2.374749 3.622079 2.357030 2.981263 27 C 6.428687 3.623308 2.346591 2.643848 3.599025 28 C 7.598564 4.075999 1.343641 4.028221 4.600614 29 C 7.839971 3.615089 2.350487 4.941567 5.075982 30 C 6.918788 2.342548 3.607344 4.793814 4.656321 31 C 5.594941 1.355353 4.064572 3.683347 3.646870 32 H 8.051783 6.904960 6.650998 4.770885 3.124342 33 H 6.774276 3.368057 4.859964 4.238446 2.133849 34 H 4.139492 4.783937 5.734619 0.973454 3.216869 35 H 2.846527 2.273841 6.228489 3.356647 4.118215 36 H 2.454834 7.222881 10.621056 6.054031 6.856397 37 H 4.433108 8.678494 11.348418 6.563572 7.238806 38 H 6.778874 10.754376 12.659937 7.962203 8.730150 39 H 7.115276 9.728493 9.772050 5.791007 7.435881 40 H 4.914274 7.362813 8.002521 3.636298 5.620013 41 H 6.572526 4.511692 2.587934 2.244643 3.715164 42 H 8.874276 4.501550 2.594515 5.984735 6.037909 43 H 7.356517 2.554675 4.505876 5.763237 5.390852 44 H 4.133676 2.331866 6.137852 3.359711 2.076117 45 H 3.535941 3.864958 6.737814 2.713833 2.043655 46 H 4.211047 4.653866 5.518957 2.609225 5.163113 47 H 3.469779 4.388443 6.610987 3.934968 5.954097 48 H 4.613277 3.479330 4.914931 3.342525 5.238930 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457826 6.418111 0.000000 9 N 9.115067 11.203779 7.625499 0.000000 10 C 1.319909 1.359458 5.741902 9.892744 0.000000 11 C 2.203864 1.320522 5.641969 11.270667 2.087288 12 C 2.435442 3.601308 3.344769 9.965492 3.472421 13 C 3.303303 4.372468 2.957991 9.973707 4.272743 14 C 4.627379 5.866886 2.475127 10.038988 5.723428 15 C 5.746357 6.874819 3.182844 10.375785 6.757482 16 C 4.744602 6.429240 1.302476 8.885835 6.003430 17 C 6.063045 8.059909 2.305033 7.760492 7.381368 18 C 5.260557 7.368947 1.379567 6.862789 6.565708 19 C 8.190763 10.336894 6.483224 1.159633 9.054090 20 C 5.623932 7.852419 2.463277 5.388116 6.850148 21 C 6.506311 8.760300 3.726241 4.831173 7.694715 22 C 7.215064 9.470060 4.871043 3.508441 8.295589 23 C 7.143368 9.353190 5.080215 2.595389 8.127197 24 C 6.346125 8.504792 4.247550 3.510248 7.327002 25 C 5.535603 7.715339 2.868326 4.833077 6.648130 26 C 4.006470 4.281132 4.423673 11.317552 4.601578 27 C 4.350170 4.329929 5.192392 11.495513 4.677866 28 C 5.415321 4.865815 6.543576 12.811279 5.495134 29 C 6.108809 5.333300 7.212179 13.893670 6.176395 30 C 5.870028 5.289855 6.683896 13.756056 6.118586 31 C 4.887202 4.783402 5.352556 12.532920 5.380469 32 H 2.098875 2.150926 6.372693 9.604599 1.080692 33 H 3.231966 2.147880 6.119725 12.210007 3.147004 34 H 3.242432 4.981922 1.940921 8.135441 4.357461 35 H 5.105792 6.107512 3.316854 10.932724 6.143376 36 H 6.933219 8.957640 3.347530 7.717331 8.240773 37 H 6.869111 9.080908 4.065276 5.634839 8.084401 38 H 8.032544 10.272451 5.828246 3.489526 9.083232 39 H 6.610747 8.652032 4.887933 3.492840 7.467716 40 H 5.150388 7.212400 2.524416 5.647082 6.232815 41 H 4.139004 4.396973 4.943515 10.696233 4.476624 42 H 7.045716 6.041306 8.287057 14.896838 6.985798 43 H 6.668337 5.972328 7.441561 14.664018 6.893628 44 H 3.259721 3.972879 4.039803 10.880294 4.124343 45 H 2.514047 4.193968 2.734386 9.117864 3.749475 46 H 5.639098 6.896755 3.003249 9.652888 6.632556 47 H 6.652377 7.873234 3.485880 10.573165 7.727675 48 H 6.077956 6.861614 4.185673 11.333226 6.941004 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341542 1.553603 0.000000 14 C 4.761307 2.550055 1.564037 0.000000 15 C 5.836546 3.921452 2.559728 1.535478 0.000000 16 C 5.440321 2.967187 2.521445 1.506359 2.487618 17 C 7.216759 4.772864 4.810940 3.917126 4.685196 18 C 6.660104 4.353703 4.258086 3.669359 4.360573 19 C 10.316212 8.894209 8.894589 8.911573 9.277799 20 C 7.360571 5.317612 5.263896 4.932113 5.495717 21 C 8.329621 6.337195 6.494213 6.138189 6.787812 22 C 9.198982 7.409643 7.557014 7.334843 7.902899 23 C 9.201171 7.604640 7.592242 7.529704 7.943033 24 C 8.332563 6.780556 6.574044 6.590261 6.879093 25 C 7.369366 5.594521 5.325790 5.230633 5.568132 26 C 3.217553 2.512085 1.526222 2.538037 3.004605 27 C 3.594262 3.566215 2.532647 3.629438 3.683477 28 C 4.229599 4.701109 3.806251 4.779594 4.687585 29 C 4.541516 5.062650 4.350430 5.133938 5.129492 30 C 4.243674 4.382553 3.848957 4.427869 4.662702 31 C 3.587079 3.107768 2.563076 3.125049 3.627855 32 H 3.130625 4.458668 5.201493 6.632110 7.611707 33 H 1.080526 2.857297 3.530629 4.814838 5.834473 34 H 4.346140 2.647254 1.924682 2.497868 3.087309 35 H 4.881439 2.752523 2.166799 1.092307 2.155052 36 H 8.141447 5.730979 5.869959 4.953889 5.685212 37 H 8.568883 6.484949 6.782058 6.303530 7.067926 38 H 10.027380 8.262073 8.513492 8.264632 8.883836 39 H 8.584835 7.244527 6.919443 7.065920 7.216262 40 H 6.835267 5.128236 4.622188 4.608445 4.788771 41 H 3.891024 3.804669 2.724041 3.871313 3.833889 42 H 5.365156 6.107098 5.433259 6.185855 6.097889 43 H 4.904013 5.065655 4.698151 5.102210 5.376038 44 H 2.740760 1.090564 2.189774 2.811698 4.229963 45 H 3.310528 1.090418 2.180629 2.759279 4.195806 46 H 6.011797 4.217457 2.779007 2.168628 1.091928 47 H 6.795790 4.716809 3.511155 2.172379 1.092462 48 H 5.800244 4.243032 2.824112 2.173748 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431736 0.000000 18 C 2.226543 1.365959 0.000000 19 C 7.735739 6.614332 5.703161 0.000000 20 C 3.596451 2.537608 1.474765 4.228484 0.000000 21 C 4.717117 3.035202 2.503637 3.719975 1.400001 22 C 5.973028 4.411913 3.775581 2.453709 2.420793 23 C 6.316867 5.203225 4.267415 1.435756 2.792729 24 C 5.537973 4.938923 3.764608 2.454499 2.420652 25 C 4.155214 3.756325 2.486667 3.721089 1.399565 26 C 3.866595 6.243107 5.750790 10.267277 6.753482 27 C 4.883220 7.243169 6.559666 10.510784 7.370979 28 C 6.139035 8.536706 7.913678 11.847650 8.752689 29 C 6.585593 8.990639 8.553613 12.890550 9.543801 30 C 5.873351 8.211401 7.955668 12.701692 9.082110 31 C 4.526571 6.845358 6.597954 11.457381 7.748663 32 H 6.796880 7.995097 7.091454 8.861073 7.166003 33 H 5.699420 7.612849 7.191134 11.224841 8.043401 34 H 2.465304 4.208044 3.188188 7.078566 3.782448 35 H 2.119891 4.265956 4.328699 9.791882 5.699099 36 H 3.490287 1.079728 2.208208 6.610742 2.939281 37 H 4.822925 2.753904 2.728923 4.585227 2.160670 38 H 6.860248 5.078110 4.649193 2.674222 3.403876 39 H 6.179559 5.875449 4.633399 2.675620 3.403751 40 H 3.776923 4.022155 2.685678 4.594854 2.150319 41 H 4.905689 7.147502 6.289711 9.754584 6.914130 42 H 7.651003 10.058572 9.631632 13.909748 10.615929 43 H 6.516167 8.768605 8.653602 13.591690 9.855026 44 H 3.360028 5.098045 4.953619 9.792625 6.061748 45 H 2.574921 3.925484 3.505193 8.033484 4.421425 46 H 2.772074 4.809004 4.204795 8.591991 5.104805 47 H 2.697966 4.502240 4.416510 9.465748 5.610414 48 H 3.440251 5.717185 5.413419 10.251366 6.539485 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407761 1.399460 0.000000 24 C 2.788218 2.425580 1.398891 0.000000 25 C 2.413708 2.788628 2.408002 1.386174 0.000000 26 C 8.008966 9.046868 9.005005 7.912151 6.708769 27 C 8.684995 9.588926 9.348308 8.143196 7.066399 28 C 10.068218 10.972501 10.709544 9.484531 8.431835 29 C 10.821570 11.825520 11.689678 10.520326 9.386225 30 C 10.294570 11.398806 11.425359 10.350069 9.126721 31 C 8.937482 10.065919 10.152161 9.127168 7.871675 32 H 7.920034 8.352093 8.078963 7.333341 6.846745 33 H 9.042556 9.998746 10.057821 9.169887 8.123812 34 H 5.100142 5.985516 5.825320 4.715967 3.535679 35 H 6.793278 8.061682 8.386884 7.535395 6.162821 36 H 2.942300 4.261366 5.271745 5.279926 4.280061 37 H 1.084507 2.133695 3.385934 3.872474 3.401234 38 H 2.147355 1.083906 2.156640 3.407115 3.872504 39 H 3.872197 3.407245 2.156107 1.083988 2.147857 40 H 3.394853 3.872184 3.391293 2.142974 1.083571 41 H 8.246920 9.035949 8.663345 7.405542 6.430517 42 H 11.899721 12.892607 12.728940 11.540048 10.427746 43 H 11.020231 12.176630 12.286750 11.257997 10.001970 44 H 6.998878 8.151699 8.473148 7.720563 6.495920 45 H 5.339679 6.428799 6.726499 6.025685 4.851454 46 H 6.463702 7.450335 7.320527 6.160058 4.928853 47 H 6.816219 7.972823 8.115001 7.141518 5.825718 48 H 7.845026 8.947058 8.939397 7.825628 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405891 1.385431 0.000000 29 C 2.824644 2.428644 1.385081 0.000000 30 C 2.442793 2.786063 2.381290 1.390392 0.000000 31 C 1.394799 2.379033 2.720962 2.393796 1.384208 32 H 5.574437 5.511246 6.296651 7.067038 7.117467 33 H 3.037140 3.513570 3.888581 3.882814 3.446229 34 H 3.197237 3.608338 4.992922 5.876638 5.635543 35 H 2.756851 4.038627 4.997273 5.053588 4.097538 36 H 7.296552 8.318209 9.606619 10.029966 9.206119 37 H 8.305512 9.122052 10.490589 11.129314 10.478040 38 H 10.017997 10.604752 11.989089 12.811861 12.339440 39 H 8.140735 8.187689 9.476436 10.605246 10.576409 40 H 5.904386 6.147409 7.491339 8.494862 8.326407 41 H 2.145592 1.081630 2.146357 3.402949 3.867589 42 H 3.907610 3.404264 2.147050 1.083163 2.162607 43 H 3.409818 3.868992 3.377980 2.162605 1.083432 44 H 2.747720 3.986274 4.920890 4.979307 4.051891 45 H 3.461151 4.469735 5.690345 6.120166 5.428733 46 H 3.332275 3.678906 4.772989 5.479194 5.251454 47 H 4.011592 4.744193 5.669437 5.993731 5.430076 48 H 2.669650 3.206151 3.958886 4.274883 3.880840 31 32 33 34 35 31 C 0.000000 32 H 6.419409 0.000000 33 H 2.988419 4.161545 0.000000 34 H 4.435702 4.992995 4.912428 0.000000 35 H 2.821889 7.126041 4.729998 3.499217 0.000000 36 H 7.842585 8.806602 8.543621 5.247691 5.211161 37 H 9.099155 8.376529 9.216860 5.630134 6.805371 38 H 10.992108 9.096823 10.832152 7.005999 8.928866 39 H 9.429539 7.383716 9.447090 5.001388 8.073468 40 H 7.129076 6.497574 7.548185 2.760912 5.623636 41 H 3.366819 5.165646 4.088617 3.167161 4.521382 42 H 3.386802 7.828323 4.644964 6.929799 6.061201 43 H 2.135331 7.911323 3.972674 6.557248 4.570019 44 H 2.816174 5.159385 2.707794 3.629726 2.568555 45 H 4.111749 4.597318 3.801693 2.534827 3.068163 46 H 4.260586 7.379329 6.166071 2.657866 3.061182 47 H 4.436107 8.580376 6.760016 3.901998 2.514692 48 H 3.080746 7.836396 5.637081 3.751643 2.474156 36 37 38 39 40 36 H 0.000000 37 H 2.336751 0.000000 38 H 4.727185 2.458520 0.000000 39 H 6.290441 4.956413 4.301633 0.000000 40 H 4.745948 4.297051 4.956068 2.473168 0.000000 41 H 8.223224 8.795583 10.074065 7.347493 5.466851 42 H 11.093976 12.212414 13.883387 11.584385 9.516760 43 H 9.714056 11.119794 13.085373 11.536912 9.243391 44 H 5.988390 7.000959 8.948144 8.245558 6.077276 45 H 4.831285 5.443201 7.240982 6.601253 4.560211 46 H 5.820093 6.901553 8.477805 6.381064 4.040584 47 H 5.394415 7.007691 8.907477 7.552219 5.154052 48 H 6.715078 8.126546 9.937967 8.087026 5.700638 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950596 2.519671 0.000000 44 H 4.468579 5.976046 4.532021 0.000000 45 H 4.538875 7.175219 6.084312 1.772635 0.000000 46 H 3.518107 6.439683 6.086252 4.761916 4.406846 47 H 4.912604 6.913911 6.011103 4.912800 4.850440 48 H 3.563364 5.176696 4.579767 4.426526 4.754106 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774105 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322663 0.0729768 0.0655160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5522164022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5097630222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.001527 0.000060 -0.000347 Rot= 1.000000 -0.000008 0.000024 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 8 cycles NFock= 8 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 0.000001218 0.000000474 0.000001149 2 9 -0.000000574 0.000002040 0.000002515 3 9 -0.000002824 0.000000844 0.000001229 4 8 -0.000002720 0.000002128 -0.000001444 5 7 0.000002167 -0.000003742 0.000000632 6 7 -0.000002326 0.000000322 0.000000951 7 7 -0.000001335 0.000000683 0.000001152 8 7 0.000002239 -0.000000644 0.000001337 9 7 0.000000629 -0.000003814 -0.000000542 10 6 0.000004307 -0.000002585 -0.000002026 11 6 0.000002947 0.000002131 -0.000000764 12 6 0.000001114 0.000003089 0.000000454 13 6 0.000002901 -0.000003418 0.000000470 14 6 -0.000001658 0.000001192 -0.000000868 15 6 -0.000000507 0.000000412 -0.000000513 16 6 -0.000001815 0.000001861 -0.000001076 17 6 0.000000804 -0.000000988 0.000001298 18 6 -0.000001194 0.000000877 0.000000086 19 6 -0.000000613 -0.000000937 -0.000002769 20 6 -0.000000505 -0.000001025 -0.000000346 21 6 0.000000440 -0.000000166 -0.000000629 22 6 -0.000000302 -0.000001290 0.000000349 23 6 -0.000000258 -0.000002083 -0.000000526 24 6 0.000000616 -0.000002025 -0.000001556 25 6 -0.000002486 -0.000000659 -0.000000555 26 6 -0.000001539 0.000001062 -0.000000080 27 6 -0.000002099 0.000001473 0.000000893 28 6 0.000002666 -0.000000301 -0.000003537 29 6 -0.000001200 0.000001046 0.000002527 30 6 -0.000000471 0.000001844 -0.000000019 31 6 0.000002207 -0.000000774 0.000000185 32 1 0.000001486 -0.000001950 0.000000186 33 1 0.000001380 -0.000000921 0.000001132 34 1 -0.000000136 -0.000000426 0.000000469 35 1 0.000000835 0.000001135 0.000000660 36 1 -0.000000150 0.000000877 0.000000360 37 1 0.000000495 -0.000000267 -0.000000541 38 1 0.000000688 -0.000001551 -0.000001002 39 1 -0.000000954 -0.000001735 -0.000001200 40 1 -0.000000740 -0.000000555 -0.000001047 41 1 -0.000000365 -0.000000358 -0.000000551 42 1 -0.000000237 0.000001159 0.000000065 43 1 0.000000339 0.000001691 0.000001090 44 1 0.000000686 0.000000825 0.000000824 45 1 0.000001039 -0.000000191 0.000000196 46 1 -0.000001732 0.000000882 0.000000274 47 1 -0.000001361 0.000002039 0.000000280 48 1 -0.000001099 0.000002319 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004307 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003075 RMS 0.000000644 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= -4.05D-07 DEPred=-4.06D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 6.10D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00214 0.00248 0.00358 0.00405 0.00668 Eigenvalues --- 0.00813 0.00901 0.00919 0.01356 0.01528 Eigenvalues --- 0.01613 0.01880 0.01906 0.01942 0.01974 Eigenvalues --- 0.02046 0.02098 0.02140 0.02153 0.02168 Eigenvalues --- 0.02205 0.02226 0.02253 0.02257 0.02285 Eigenvalues --- 0.02306 0.02324 0.02504 0.02567 0.02647 Eigenvalues --- 0.02694 0.03389 0.03546 0.04528 0.04734 Eigenvalues --- 0.04859 0.05113 0.05421 0.05429 0.05592 Eigenvalues --- 0.05658 0.05764 0.06275 0.06869 0.06960 Eigenvalues --- 0.07682 0.07831 0.08832 0.09466 0.12044 Eigenvalues --- 0.12844 0.13363 0.14304 0.14599 0.14916 Eigenvalues --- 0.15312 0.15679 0.15731 0.15871 0.15923 Eigenvalues --- 0.16014 0.16057 0.16123 0.16559 0.17239 Eigenvalues --- 0.17641 0.18646 0.18696 0.19892 0.20694 Eigenvalues --- 0.21560 0.21890 0.22121 0.22169 0.22594 Eigenvalues --- 0.22748 0.23337 0.23811 0.24409 0.24832 Eigenvalues --- 0.25083 0.25638 0.26620 0.27770 0.28320 Eigenvalues --- 0.28689 0.29523 0.29749 0.30207 0.31140 Eigenvalues --- 0.31783 0.33737 0.33839 0.34243 0.34421 Eigenvalues --- 0.34494 0.34784 0.35019 0.35380 0.35470 Eigenvalues --- 0.35490 0.35530 0.35546 0.35611 0.35780 Eigenvalues --- 0.35841 0.35965 0.36490 0.36588 0.36883 Eigenvalues --- 0.37632 0.38124 0.39633 0.39862 0.40985 Eigenvalues --- 0.42669 0.43620 0.43647 0.44912 0.45578 Eigenvalues --- 0.46026 0.46207 0.47052 0.47162 0.47778 Eigenvalues --- 0.48029 0.48592 0.49519 0.49611 0.51628 Eigenvalues --- 0.52252 0.53298 0.54567 0.55495 0.60982 Eigenvalues --- 0.62319 0.65530 1.26644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-2.44063840D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.67362 0.00525 0.12752 0.07776 0.11585 Iteration 1 RMS(Cart)= 0.00010239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00001 2.56125 R4 2.53911 0.00000 0.00000 -0.00001 -0.00001 2.53911 R5 2.65189 0.00000 0.00000 -0.00001 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 0.00000 0.00000 -0.00001 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00000 0.00000 0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93588 0.00000 0.00000 0.00000 0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 -0.00001 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 -0.00001 0.00000 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 0.00000 0.00000 -0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00000 0.00001 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00000 0.00001 0.00000 1.93029 A19 1.91786 0.00000 0.00001 -0.00001 -0.00001 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90768 0.00000 -0.00001 0.00000 -0.00001 1.90767 A26 1.92728 0.00000 0.00000 -0.00001 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00000 0.00001 0.00001 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 -0.00001 3.10729 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13204 0.00000 -0.00001 0.00000 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 -0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000565 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-6.109507D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925954 6.672881 2 9 0 -2.016727 10.808388 2.836422 3 9 0 2.401841 9.484262 -0.008817 4 8 0 1.073545 8.395176 4.459982 5 7 0 1.118796 11.162729 5.088449 6 7 0 2.141139 10.899700 5.933394 7 7 0 2.716614 12.529634 4.474696 8 7 0 -0.509364 7.358206 6.484855 9 7 0 3.786679 4.284855 11.984558 10 6 0 3.070466 11.743889 5.526134 11 6 0 1.482698 12.129611 4.227291 12 6 0 -0.105873 10.394592 5.141461 13 6 0 -0.065423 9.168562 4.188093 14 6 0 -1.363908 8.315539 4.368354 15 6 0 -1.368310 7.099394 3.430983 16 6 0 -1.496645 7.856805 5.797014 17 6 0 -2.208048 7.236934 8.038226 18 6 0 -0.889390 7.009064 7.764263 19 6 0 2.996922 4.748057 11.272884 20 6 0 0.111143 6.432782 8.681738 21 6 0 -0.107150 6.404054 10.064317 22 6 0 0.833382 5.849636 10.917481 23 6 0 2.017880 5.320612 10.392514 24 6 0 2.251796 5.352519 9.013687 25 6 0 1.302022 5.905742 8.169084 26 6 0 0.056820 9.654382 2.746430 27 6 0 1.182317 9.332436 1.990231 28 6 0 1.304654 9.809494 0.695289 29 6 0 0.340837 10.608771 0.103122 30 6 0 -0.787644 10.936453 0.846322 31 6 0 -0.908122 10.458272 2.139713 32 1 0 4.035988 11.799253 6.008416 33 1 0 0.825705 12.505575 3.456223 34 1 0 0.919308 7.960258 5.317111 35 1 0 -2.220490 8.950642 4.131626 36 1 0 -2.756242 7.023420 8.943602 37 1 0 -1.010047 6.833131 10.484826 38 1 0 0.659246 5.832736 11.987173 39 1 0 3.171004 4.943609 8.610107 40 1 0 1.477337 5.927310 7.100006 41 1 0 1.958707 8.715599 2.422269 42 1 0 0.471862 10.964789 -0.911436 43 1 0 -1.573582 11.558406 0.434863 44 1 0 -0.944852 11.045772 4.893657 45 1 0 -0.215941 10.058791 6.173030 46 1 0 -0.485712 6.482542 3.612150 47 1 0 -2.261914 6.493580 3.598117 48 1 0 -1.360929 7.421090 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466611 3.876685 5.517751 2.838374 0.000000 6 N 5.978017 5.185309 6.114025 3.095697 1.352147 7 N 7.655811 5.296333 5.429112 4.449004 2.190466 8 N 2.553428 5.242801 7.427180 2.771465 4.367522 9 N 9.349801 12.646122 13.145062 8.993058 10.098469 10 C 7.255499 5.830029 6.015701 4.042060 2.082865 11 C 6.608513 3.990754 5.078120 3.763981 1.344945 12 C 4.094848 3.022548 5.800232 2.419319 1.446603 13 C 4.035060 2.885071 4.878638 1.403316 2.487915 14 C 2.848250 2.997881 5.891215 2.440474 3.845627 15 C 3.718696 3.811901 5.633282 2.949668 5.044163 16 C 1.734157 4.212770 7.180145 2.946756 4.274544 17 C 1.718465 6.312737 9.542351 4.991413 5.931353 18 C 2.540033 6.323715 8.796567 4.085669 5.333454 19 C 8.192887 11.534218 12.250002 7.963448 9.106186 20 C 3.986614 7.605359 9.491289 4.753991 6.024906 21 C 4.705210 8.676814 10.828239 6.063595 6.993368 22 C 6.079429 9.900296 11.621298 6.945268 7.892277 23 C 6.761656 10.172918 11.210312 6.748307 7.941775 24 C 6.292602 9.281455 9.924686 5.601988 7.102797 25 C 4.975587 7.967893 8.994080 4.472909 6.095883 26 C 5.262920 2.374748 3.622078 2.357029 2.981268 27 C 6.428712 3.623307 2.346590 2.643853 3.599022 28 C 7.598586 4.076004 1.343637 4.028227 4.600613 29 C 7.839990 3.615090 2.350487 4.941568 5.075980 30 C 6.918817 2.342551 3.607344 4.793813 4.656324 31 C 5.594980 1.355356 4.064570 3.683343 3.646875 32 H 8.051909 6.904978 6.651069 4.770897 3.124342 33 H 6.774428 3.368088 4.859942 4.238436 2.133846 34 H 4.139536 4.783928 5.734632 0.973454 3.216815 35 H 2.846545 2.273828 6.228481 3.356639 4.118212 36 H 2.454835 7.222916 10.621082 6.054076 6.856530 37 H 4.433101 8.678373 11.348393 6.563542 7.238666 38 H 6.778874 10.754264 12.659940 7.962183 8.729972 39 H 7.115259 9.728496 9.772154 5.791044 7.435798 40 H 4.914251 7.362850 8.002623 3.636363 5.620011 41 H 6.572548 4.511692 2.587931 2.244651 3.715160 42 H 8.874292 4.501552 2.594514 5.984736 6.037907 43 H 7.356548 2.554679 4.505875 5.763235 5.390855 44 H 4.133854 2.331841 6.137827 3.359712 2.076119 45 H 3.536104 3.864929 6.737811 2.713839 2.043653 46 H 4.210913 4.653891 5.519030 2.609266 5.163144 47 H 3.469661 4.388379 6.610958 3.934992 5.954095 48 H 4.613223 3.479323 4.914862 3.342464 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457740 6.418047 0.000000 9 N 9.114853 11.203546 7.625497 0.000000 10 C 1.319911 1.359459 5.741823 9.892492 0.000000 11 C 2.203863 1.320521 5.641915 11.270480 2.087290 12 C 2.435437 3.601307 3.344720 9.965381 3.472420 13 C 3.303306 4.372490 2.957970 9.973673 4.272758 14 C 4.627374 5.866904 2.475137 10.038999 5.723435 15 C 5.746357 6.874841 3.182908 10.375894 6.757493 16 C 4.744605 6.429261 1.302479 8.885834 6.003440 17 C 6.063134 8.060007 2.305037 7.760481 7.381460 18 C 5.260536 7.368936 1.379567 6.862786 6.565687 19 C 8.190557 10.336676 6.483220 1.159634 9.053851 20 C 5.623845 7.852342 2.463277 5.388114 6.850057 21 C 6.506163 8.760150 3.726222 4.831173 7.694555 22 C 7.214880 9.469869 4.871029 3.508441 8.295383 23 C 7.143190 9.353010 5.080212 2.595389 8.126997 24 C 6.345996 8.504674 4.247561 3.510249 7.326859 25 C 5.535525 7.715278 2.868344 4.833078 6.648047 26 C 4.006488 4.281177 4.423664 11.317538 4.601614 27 C 4.350195 4.329978 5.192399 11.495536 4.677908 28 C 5.415349 4.865871 6.543588 12.811310 5.495183 29 C 6.108830 5.333356 7.212179 13.893677 6.176441 30 C 5.870045 5.289910 6.683887 13.756034 6.118627 31 C 4.887215 4.783450 5.352539 12.532885 5.380503 32 H 2.098875 2.150930 6.372607 9.604302 1.080692 33 H 3.231962 2.147883 6.119675 12.209836 3.147006 34 H 3.242374 4.981883 1.940926 8.135432 4.357411 35 H 5.105782 6.107526 3.316850 10.932712 6.143378 36 H 6.933342 8.957771 3.347534 7.717316 8.240900 37 H 6.868951 9.080738 4.065237 5.634845 8.084229 38 H 8.032333 10.272221 5.828226 3.489524 9.082992 39 H 6.610630 8.651929 4.887953 3.492840 7.467584 40 H 5.150366 7.212401 2.524451 5.647085 6.232794 41 H 4.139032 4.397015 4.943530 10.696278 4.476665 42 H 7.045738 6.041363 8.287060 14.896852 6.985846 43 H 6.668350 5.972379 7.441548 14.663983 6.893665 44 H 3.259714 3.972872 4.039765 10.880178 4.124339 45 H 2.514037 4.193958 2.734317 9.117740 3.749467 46 H 5.639131 6.896825 3.003295 9.652998 6.632609 47 H 6.652390 7.873251 3.486011 10.573379 7.727695 48 H 6.077905 6.861585 4.185708 11.333302 6.940962 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341560 1.553608 0.000000 14 C 4.761324 2.550060 1.564035 0.000000 15 C 5.836560 3.921455 2.559724 1.535478 0.000000 16 C 5.440347 2.967214 2.521454 1.506361 2.487618 17 C 7.216863 4.772965 4.810983 3.917131 4.685164 18 C 6.660103 4.353710 4.258092 3.669365 4.360600 19 C 10.316036 8.894102 8.894554 8.911582 9.277901 20 C 7.360511 5.317574 5.263888 4.932122 5.495778 21 C 8.329495 6.337105 6.494171 6.138176 6.787867 22 C 9.198823 7.409537 7.556969 7.334836 7.902973 23 C 9.201025 7.604548 7.592214 7.529712 7.943126 24 C 8.332471 6.780504 6.574044 6.590289 6.879194 25 C 7.369322 5.594501 5.325804 5.230664 5.568220 26 C 3.217582 2.512081 1.526222 2.538032 3.004592 27 C 3.594281 3.566210 2.532648 3.629437 3.683468 28 C 4.229619 4.701103 3.806255 4.779595 4.687579 29 C 4.541538 5.062635 4.350429 5.133934 5.129481 30 C 4.243705 4.382538 3.848957 4.427864 4.662689 31 C 3.587112 3.107756 2.563075 3.125043 3.627839 32 H 3.130628 4.458665 5.201508 6.632115 7.611719 33 H 1.080525 2.857291 3.530637 4.814851 5.834478 34 H 4.346103 2.647230 1.924676 2.497887 3.087355 35 H 4.881454 2.752520 2.166794 1.092306 2.155049 36 H 8.141584 5.731102 5.870010 4.953893 5.685165 37 H 8.568735 6.484835 6.781991 6.303489 7.067952 38 H 10.027187 8.261944 8.513433 8.264615 8.883906 39 H 8.584758 7.244491 6.919458 7.065961 7.216377 40 H 6.835280 5.128261 4.622235 4.608495 4.788863 41 H 3.891037 3.804670 2.724043 3.871313 3.833883 42 H 5.365176 6.107083 5.433258 6.185852 6.097878 43 H 4.904043 5.065639 4.698152 5.102206 5.376026 44 H 2.740757 1.090564 2.189780 2.811712 4.229969 45 H 3.310524 1.090418 2.180628 2.759277 4.195808 46 H 6.011857 4.217487 2.779038 2.168628 1.091927 47 H 6.795795 4.716813 3.511150 2.172375 1.092462 48 H 5.800210 4.242995 2.824062 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035211 2.503634 3.719977 1.400001 22 C 5.973018 4.411916 3.775580 2.453710 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792727 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721088 1.399564 26 C 3.866600 6.243139 5.750797 10.267261 6.753483 27 C 4.883228 7.243200 6.559685 10.510803 7.371002 28 C 6.139044 8.536735 7.913698 11.847676 8.752714 29 C 6.585594 8.990660 8.553621 12.890552 9.543809 30 C 5.873351 8.211423 7.955667 12.701668 9.082104 31 C 4.526570 6.845384 6.597951 11.457345 7.748649 32 H 6.796883 7.995178 7.091422 8.860793 7.165896 33 H 5.699445 7.612948 7.191133 11.224681 8.043346 34 H 2.465327 4.208089 3.188214 7.078555 3.782463 35 H 2.119893 4.265966 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822890 2.753928 2.728915 4.585234 2.160665 38 H 6.860233 5.078123 4.649193 2.674223 3.403877 39 H 6.179576 5.875422 4.633396 2.675617 3.403750 40 H 3.776945 4.022118 2.685671 4.594855 2.150317 41 H 4.905699 7.147536 6.289739 9.754623 6.914167 42 H 7.651005 10.058591 9.631641 13.909757 10.615940 43 H 6.516166 8.768625 8.653596 13.591654 9.855012 44 H 3.360065 5.098159 4.953632 9.792515 6.061713 45 H 2.574943 3.925599 3.505196 8.033362 4.421374 46 H 2.772041 4.808918 4.204785 8.592091 5.104844 47 H 2.697993 4.502227 4.416596 9.465953 5.610553 48 H 3.440249 5.717164 5.413433 10.251435 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008931 9.046834 9.004994 7.912171 6.708800 27 C 8.684988 9.588923 9.348329 8.143246 7.066455 28 C 10.068212 10.972501 10.709571 9.484590 8.431897 29 C 10.821540 11.825495 11.689683 10.520367 9.386271 30 C 10.294520 11.398757 11.425341 10.350090 9.126751 31 C 8.937426 10.065862 10.152131 9.127175 7.871695 32 H 7.919855 8.351859 8.078729 7.333170 6.846643 33 H 9.042438 9.998598 10.057689 9.169807 8.123775 34 H 5.100132 5.985503 5.825316 4.715983 3.535711 35 H 6.793242 8.061650 8.386872 7.535407 6.162838 36 H 2.942329 4.261381 5.271730 5.279892 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246933 9.035969 8.663385 7.405606 6.430584 42 H 11.899693 12.892585 12.728951 11.540096 10.427797 43 H 11.020170 12.176568 12.286720 11.258009 10.001993 44 H 6.998787 8.151589 8.473056 7.720514 6.495904 45 H 5.339575 6.428677 6.726392 6.025617 4.851419 46 H 6.463739 7.450398 7.320614 6.160154 4.928928 47 H 6.816360 7.972993 8.115191 7.141708 5.825885 48 H 7.845058 8.947106 8.939458 7.825696 6.543557 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574478 5.511301 6.296717 7.067099 7.117518 33 H 3.037152 3.513562 3.888573 3.882814 3.446248 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756839 4.038618 4.997267 5.053576 4.097526 36 H 7.296590 8.318243 9.606651 10.029991 9.206147 37 H 8.305446 9.122013 10.490548 11.129246 10.477952 38 H 10.017945 10.604733 11.989070 12.811814 12.339367 39 H 8.140776 8.187762 9.476520 10.605315 10.576456 40 H 5.904452 6.147497 7.491432 8.494945 8.326476 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747708 3.986258 4.920869 4.979276 4.051862 45 H 3.461146 4.469734 5.690342 6.120151 5.428715 46 H 3.332323 3.678972 4.773059 5.479254 5.251503 47 H 4.011554 4.744168 5.669400 5.993672 5.430006 48 H 2.669583 3.206073 3.958821 4.274832 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419448 0.000000 33 H 2.988445 4.161550 0.000000 34 H 4.435700 4.992943 4.912389 0.000000 35 H 2.821875 7.126040 4.730013 3.499224 0.000000 36 H 7.842619 8.806718 8.543752 5.247740 5.211173 37 H 9.099063 8.376341 9.216717 5.630107 6.805305 38 H 10.992029 9.096552 10.831971 7.005977 8.928821 39 H 9.429570 7.383553 9.447025 5.001413 8.073495 40 H 7.129133 6.497537 7.548201 2.760976 5.623677 41 H 3.366816 5.165702 4.088603 3.167176 4.521376 42 H 3.386801 7.828389 4.644961 6.929806 6.061190 43 H 2.135332 7.911370 3.972697 6.557249 4.570008 44 H 2.816152 5.159379 2.707788 3.629711 2.568562 45 H 4.111732 4.597305 3.801686 2.534803 3.068149 46 H 4.260626 7.379382 6.166121 2.657935 3.061181 47 H 4.436044 8.580401 6.760001 3.902085 2.514658 48 H 3.080706 7.836356 5.637041 3.751633 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727220 2.458531 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473172 0.000000 41 H 8.223260 8.795568 10.074071 7.347579 5.466946 42 H 11.093999 12.212348 13.883343 11.584462 9.516847 43 H 9.714084 11.119692 13.085285 11.536951 9.243455 44 H 5.988531 7.000841 8.948009 8.245525 6.077305 45 H 4.831426 5.443076 7.240840 6.601200 4.560221 46 H 5.819986 6.901558 8.477864 6.381180 4.040666 47 H 5.394378 7.007798 8.907646 7.552421 5.154211 48 H 6.715048 8.126553 9.938011 8.087107 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468570 5.976013 4.531990 0.000000 45 H 4.538884 7.175204 6.084290 1.772636 0.000000 46 H 3.518174 6.439745 6.086296 4.761947 4.406862 47 H 4.912599 6.913849 6.011026 4.912793 4.850455 48 H 3.563281 5.176651 4.579749 4.426503 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512783098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088250805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000212 -0.000034 0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2709 2643. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 0.000001304 0.000000678 2 9 0.000000341 0.000001453 0.000001045 3 9 -0.000000861 0.000000304 -0.000000276 4 8 -0.000000057 0.000000026 -0.000000244 5 7 0.000000794 -0.000000332 0.000000257 6 7 0.000001200 -0.000001203 0.000000721 7 7 0.000001145 -0.000000227 0.000000041 8 7 -0.000000499 0.000000153 -0.000000159 9 7 -0.000000173 -0.000002808 -0.000001784 10 6 0.000000988 -0.000001287 -0.000000612 11 6 0.000002112 -0.000000400 0.000000659 12 6 0.000000767 -0.000000213 0.000000370 13 6 -0.000000064 0.000000366 0.000000142 14 6 -0.000000362 0.000001106 0.000000434 15 6 -0.000001153 0.000001049 0.000000116 16 6 -0.000000127 0.000000748 0.000000177 17 6 0.000000025 0.000000449 0.000000206 18 6 0.000000043 0.000000003 0.000000337 19 6 -0.000000329 -0.000002150 -0.000001131 20 6 -0.000000022 -0.000000636 -0.000000252 21 6 0.000000457 -0.000000758 -0.000000492 22 6 0.000000262 -0.000001282 -0.000000756 23 6 -0.000000264 -0.000001749 -0.000001065 24 6 -0.000000649 -0.000001592 -0.000001294 25 6 -0.000000560 -0.000000904 -0.000000630 26 6 -0.000000366 0.000001081 0.000000411 27 6 -0.000000377 0.000000325 -0.000000081 28 6 -0.000000845 0.000000334 0.000000003 29 6 -0.000000455 0.000001161 0.000000497 30 6 0.000000050 0.000001364 0.000000726 31 6 0.000000096 0.000001147 0.000000746 32 1 0.000001452 -0.000001670 -0.000000287 33 1 0.000001317 0.000000188 0.000000710 34 1 -0.000000107 -0.000000286 -0.000000069 35 1 -0.000000228 0.000001413 0.000000786 36 1 0.000000242 0.000000653 0.000000545 37 1 0.000000460 -0.000000409 -0.000000003 38 1 0.000000448 -0.000001532 -0.000000639 39 1 -0.000000727 -0.000001789 -0.000001363 40 1 -0.000000674 -0.000000745 -0.000000845 41 1 -0.000000676 -0.000000058 -0.000000397 42 1 -0.000000510 0.000001208 0.000000446 43 1 0.000000084 0.000001791 0.000001060 44 1 0.000000776 0.000000845 0.000000632 45 1 0.000000860 0.000000083 0.000000471 46 1 -0.000001362 0.000000772 -0.000000211 47 1 -0.000001357 0.000001419 0.000000190 48 1 -0.000001222 0.000001284 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002808 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000619 RMS 0.000000118 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -5.30D-10 DEPred=-6.11D-10 R= 8.68D-01 Trust test= 8.68D-01 RLast= 5.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00238 0.00321 0.00440 0.00459 Eigenvalues --- 0.00670 0.00877 0.00942 0.01337 0.01407 Eigenvalues --- 0.01543 0.01819 0.01880 0.01925 0.01990 Eigenvalues --- 0.02007 0.02126 0.02142 0.02158 0.02167 Eigenvalues --- 0.02200 0.02210 0.02232 0.02267 0.02303 Eigenvalues --- 0.02309 0.02378 0.02560 0.02659 0.02778 Eigenvalues --- 0.02955 0.03027 0.03512 0.04358 0.04530 Eigenvalues --- 0.04789 0.04894 0.05265 0.05422 0.05525 Eigenvalues --- 0.05587 0.05780 0.05915 0.06658 0.07388 Eigenvalues --- 0.08307 0.08482 0.09025 0.09665 0.12006 Eigenvalues --- 0.12704 0.14000 0.14255 0.14788 0.15220 Eigenvalues --- 0.15262 0.15731 0.15795 0.15882 0.15896 Eigenvalues --- 0.16023 0.16050 0.16135 0.17161 0.17297 Eigenvalues --- 0.17447 0.18176 0.18769 0.19887 0.20599 Eigenvalues --- 0.21187 0.22021 0.22167 0.22411 0.22774 Eigenvalues --- 0.22909 0.23189 0.23558 0.24365 0.24846 Eigenvalues --- 0.25008 0.25176 0.26818 0.27292 0.28118 Eigenvalues --- 0.28602 0.29399 0.29779 0.30336 0.31899 Eigenvalues --- 0.32270 0.32973 0.33662 0.34111 0.34391 Eigenvalues --- 0.34524 0.34659 0.34911 0.35131 0.35373 Eigenvalues --- 0.35474 0.35520 0.35529 0.35626 0.35775 Eigenvalues --- 0.35872 0.35992 0.36087 0.36498 0.37097 Eigenvalues --- 0.37968 0.38750 0.38910 0.40679 0.41949 Eigenvalues --- 0.43036 0.43875 0.44059 0.44922 0.45812 Eigenvalues --- 0.46576 0.46667 0.46979 0.47252 0.48128 Eigenvalues --- 0.48576 0.49254 0.50032 0.51272 0.51750 Eigenvalues --- 0.52316 0.53464 0.54959 0.55739 0.60812 Eigenvalues --- 0.61966 0.68400 1.25520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-8.47419400D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97731 0.03075 0.00016 -0.00254 -0.00568 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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 0.000121 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.796791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925957 6.672877 2 9 0 -2.016728 10.808391 2.836423 3 9 0 2.401821 9.484251 -0.008837 4 8 0 1.073548 8.395177 4.459973 5 7 0 1.118802 11.162719 5.088461 6 7 0 2.141129 10.899689 5.933427 7 7 0 2.716634 12.529620 4.474733 8 7 0 -0.509360 7.358209 6.484848 9 7 0 3.786681 4.284868 11.984563 10 6 0 3.070464 11.743876 5.526180 11 6 0 1.482723 12.129595 4.227306 12 6 0 -0.105871 10.394589 5.141457 13 6 0 -0.065421 9.168562 4.188086 14 6 0 -1.363907 8.315540 4.368349 15 6 0 -1.368316 7.099396 3.430977 16 6 0 -1.496642 7.856807 5.797008 17 6 0 -2.208042 7.236938 8.038221 18 6 0 -0.889385 7.009067 7.764258 19 6 0 2.996921 4.748068 11.272890 20 6 0 0.111149 6.432788 8.681734 21 6 0 -0.107151 6.404053 10.064311 22 6 0 0.833378 5.849634 10.917477 23 6 0 2.017881 5.320619 10.392515 24 6 0 2.251805 5.352534 9.013689 25 6 0 1.302034 5.905758 8.169083 26 6 0 0.056818 9.654384 2.746424 27 6 0 1.182309 9.332433 1.990219 28 6 0 1.304639 9.809486 0.695275 29 6 0 0.340820 10.608765 0.103112 30 6 0 -0.787654 10.936451 0.846317 31 6 0 -0.908126 10.458274 2.139710 32 1 0 4.035977 11.799242 6.008480 33 1 0 0.825746 12.505558 3.456224 34 1 0 0.919316 7.960261 5.317104 35 1 0 -2.220489 8.950647 4.131626 36 1 0 -2.756235 7.023429 8.943600 37 1 0 -1.010052 6.833123 10.484817 38 1 0 0.659235 5.832726 11.987168 39 1 0 3.171019 4.943632 8.610113 40 1 0 1.477356 5.927333 7.100006 41 1 0 1.958700 8.715595 2.422253 42 1 0 0.471840 10.964779 -0.911449 43 1 0 -1.573595 11.558403 0.434861 44 1 0 -0.944846 11.045775 4.893650 45 1 0 -0.215949 10.058786 6.173024 46 1 0 -0.485716 6.482547 3.612136 47 1 0 -2.261918 6.493580 3.598117 48 1 0 -1.360946 7.421092 2.387161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727215 5.419634 0.000000 4 O 4.652293 4.243739 4.787552 0.000000 5 N 5.466600 3.876696 5.517775 2.838368 0.000000 6 N 5.977993 5.185320 6.114076 3.095703 1.352148 7 N 7.655801 5.296357 5.429160 4.448996 2.190467 8 N 2.553428 5.242797 7.427179 2.771465 4.367506 9 N 9.349800 12.646120 13.145078 8.993063 10.098447 10 C 7.255477 5.830046 6.015762 4.042060 2.082864 11 C 6.608508 3.990776 5.078138 3.763965 1.344944 12 C 4.094842 3.022547 5.800239 2.419318 1.446602 13 C 4.035059 2.885070 4.878638 1.403317 2.487915 14 C 2.848249 2.997879 5.891210 2.440476 3.845625 15 C 3.718694 3.811899 5.633275 2.949675 5.044165 16 C 1.734157 4.212767 7.180141 2.946758 4.274534 17 C 1.718465 6.312731 9.542348 4.991414 5.931335 18 C 2.540034 6.323711 8.796567 4.085671 5.333435 19 C 8.192886 11.534218 12.250019 7.963455 9.106165 20 C 3.986614 7.605354 9.491292 4.753992 6.024883 21 C 4.705207 8.676810 10.828244 6.063599 6.993350 22 C 6.079425 9.900293 11.621308 6.945274 7.892260 23 C 6.761655 10.172917 11.210324 6.748313 7.941754 24 C 6.292603 9.281452 9.924695 5.601990 7.102771 25 C 4.975589 7.967889 8.994083 4.472909 6.095855 26 C 5.262918 2.374747 3.622079 2.357030 2.981278 27 C 6.428709 3.623307 2.346590 2.643854 3.599039 28 C 7.598581 4.076004 1.343637 4.028228 4.600636 29 C 7.839985 3.615090 2.350487 4.941569 5.076005 30 C 6.918811 2.342551 3.607344 4.793814 4.656346 31 C 5.594976 1.355356 4.064570 3.683344 3.646890 32 H 8.051883 6.904996 6.651147 4.770903 3.124340 33 H 6.774433 3.368113 4.859934 4.238414 2.133845 34 H 4.139541 4.783929 5.734634 0.973455 3.216801 35 H 2.846542 2.273825 6.228477 3.356641 4.118211 36 H 2.454834 7.222909 10.621079 6.054076 6.856510 37 H 4.433095 8.678369 11.348399 6.563547 7.238652 38 H 6.778868 10.754262 12.659952 7.962191 8.729959 39 H 7.115262 9.728494 9.772164 5.791045 7.435769 40 H 4.914257 7.362845 8.002622 3.636356 5.619976 41 H 6.572546 4.511692 2.587932 2.244652 3.715173 42 H 8.874286 4.501552 2.594513 5.984737 6.037935 43 H 7.356541 2.554679 4.505875 5.763236 5.390877 44 H 4.133856 2.331837 6.137827 3.359711 2.076119 45 H 3.536089 3.864922 6.737821 2.713843 2.043651 46 H 4.210916 4.653886 5.519017 2.609269 5.163141 47 H 3.469657 4.388382 6.610953 3.934997 5.954095 48 H 4.613220 3.479322 4.914860 3.342476 5.238887 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457717 6.418029 0.000000 9 N 9.114820 11.203503 7.625499 0.000000 10 C 1.319911 1.359459 5.741799 9.892445 0.000000 11 C 2.203863 1.320521 5.641898 11.270447 2.087288 12 C 2.435437 3.601307 3.344713 9.965377 3.472419 13 C 3.303313 4.372494 2.957969 9.973675 4.272763 14 C 4.627372 5.866907 2.475137 10.039003 5.723434 15 C 5.746363 6.874850 3.182911 10.375905 6.757502 16 C 4.744588 6.429252 1.302479 8.885836 6.003424 17 C 6.063101 8.059985 2.305037 7.760479 7.381427 18 C 5.260503 7.368911 1.379568 6.862786 6.565653 19 C 8.190525 10.336637 6.483224 1.159634 9.053807 20 C 5.623807 7.852309 2.463278 5.388114 6.850015 21 C 6.506129 8.760120 3.726223 4.831174 7.694516 22 C 7.214848 9.469837 4.871030 3.508442 8.295344 23 C 7.143156 9.352973 5.080214 2.595390 8.126954 24 C 6.345959 8.504631 4.247563 3.510249 7.326812 25 C 5.535485 7.715236 2.868346 4.833077 6.648000 26 C 4.006510 4.281197 4.423663 11.317543 4.601638 27 C 4.350232 4.330008 5.192398 11.495546 4.677948 28 C 5.415394 4.865918 6.543585 12.811321 5.495238 29 C 6.108873 5.333408 7.212176 13.893686 6.176495 30 C 5.870077 5.289955 6.683884 13.756039 6.118670 31 C 4.887237 4.783480 5.352537 12.532888 5.380531 32 H 2.098875 2.150930 6.372581 9.604245 1.080692 33 H 3.231962 2.147881 6.119663 12.209809 3.147004 34 H 3.242363 4.981865 1.940930 8.135434 4.357395 35 H 5.105778 6.107532 3.316848 10.932712 6.143378 36 H 6.933304 8.957745 3.347534 7.717312 8.240861 37 H 6.868920 9.080714 4.065238 5.634846 8.084194 38 H 8.032304 10.272194 5.828227 3.489526 9.082956 39 H 6.610593 8.651881 4.887956 3.492839 7.467534 40 H 5.150323 7.212354 2.524453 5.647085 6.232743 41 H 4.139069 4.397036 4.943531 10.696290 4.476702 42 H 7.045785 6.041422 8.287057 14.896862 6.985907 43 H 6.668381 5.972427 7.441544 14.663986 6.893707 44 H 3.259711 3.972873 4.039766 10.880177 4.124336 45 H 2.514029 4.193955 2.734308 9.117738 3.749459 46 H 5.639136 6.896826 3.003302 9.653015 6.632613 47 H 6.652390 7.873259 3.486009 10.573383 7.727698 48 H 6.077924 6.861608 4.185713 11.333317 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761324 2.550057 1.564035 0.000000 15 C 5.836562 3.921454 2.559726 1.535478 0.000000 16 C 5.440340 2.967208 2.521453 1.506360 2.487618 17 C 7.216849 4.772957 4.810981 3.917130 4.685164 18 C 6.660085 4.353703 4.258091 3.669365 4.360603 19 C 10.316007 8.894099 8.894558 8.911586 9.277912 20 C 7.360485 5.317567 5.263887 4.932122 5.495783 21 C 8.329475 6.337102 6.494172 6.138175 6.787869 22 C 9.198801 7.409535 7.556972 7.334837 7.902977 23 C 9.200997 7.604545 7.592216 7.529715 7.943135 24 C 8.332436 6.780496 6.574043 6.590293 6.879206 25 C 7.369288 5.594490 5.325802 5.230666 5.568231 26 C 3.217590 2.512082 1.526222 2.538031 3.004593 27 C 3.594290 3.566215 2.532648 3.629434 3.683466 28 C 4.229641 4.701108 3.806255 4.779590 4.687572 29 C 4.541568 5.062641 4.350429 5.133929 5.129474 30 C 4.243735 4.382542 3.848957 4.427861 4.662684 31 C 3.587133 3.107757 2.563075 3.125040 3.627838 32 H 3.130626 4.458664 5.201516 6.632115 7.611731 33 H 1.080525 2.857291 3.530629 4.814852 5.834478 34 H 4.346082 2.647227 1.924677 2.497892 3.087365 35 H 4.881459 2.752514 2.166794 1.092306 2.155050 36 H 8.141568 5.731094 5.870007 4.953892 5.685166 37 H 8.568721 6.484834 6.781993 6.303487 7.067951 38 H 10.027170 8.261945 8.513437 8.264615 8.883909 39 H 8.584718 7.244481 6.919458 7.065966 7.216393 40 H 6.835238 5.128244 4.622229 4.608498 4.788879 41 H 3.891036 3.804674 2.724043 3.871311 3.833882 42 H 5.365210 6.107089 5.433259 6.185847 6.097870 43 H 4.904078 5.065642 4.698152 5.102201 5.376020 44 H 2.740761 1.090565 2.189780 2.811714 4.229970 45 H 3.310522 1.090418 2.180627 2.759269 4.195803 46 H 6.011850 4.217485 2.779037 2.168627 1.091927 47 H 6.795798 4.716811 3.511152 2.172377 1.092462 48 H 5.800222 4.242999 2.824069 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735739 6.614318 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035207 2.503632 3.719976 1.400000 22 C 5.973017 4.411912 3.775578 2.453709 2.420792 23 C 6.316867 5.203211 4.267410 1.435756 2.792726 24 C 5.537984 4.938902 3.764606 2.454500 2.420651 25 C 4.155228 3.756302 2.486663 3.721090 1.399564 26 C 3.866598 6.243136 5.750796 10.267267 6.753482 27 C 4.883226 7.243198 6.559685 10.510814 7.371003 28 C 6.139040 8.536731 7.913697 11.847688 8.752715 29 C 6.585590 8.990655 8.553619 12.890563 9.543809 30 C 5.873348 8.211418 7.955664 12.701674 9.082102 31 C 4.526567 6.845379 6.597948 11.457348 7.748647 32 H 6.796866 7.995139 7.091383 8.860740 7.165848 33 H 5.699442 7.612944 7.191122 11.224657 8.043328 34 H 2.465332 4.208092 3.188217 7.078560 3.782464 35 H 2.119891 4.265963 4.328693 9.791869 5.699090 36 H 3.490292 1.079728 2.208208 6.610723 2.939272 37 H 4.822889 2.753921 2.728912 4.585232 2.160665 38 H 6.860232 5.078117 4.649191 2.674221 3.403876 39 H 6.179579 5.875424 4.633397 2.675620 3.403750 40 H 3.776948 4.022123 2.685674 4.594857 2.150318 41 H 4.905698 7.147535 6.289741 9.754638 6.914170 42 H 7.651000 10.058586 9.631639 13.909768 10.615940 43 H 6.516161 8.768618 8.653592 13.591658 9.855009 44 H 3.360067 5.098160 4.953633 9.792515 6.061712 45 H 2.574932 3.925585 3.505185 8.033362 4.421365 46 H 2.772044 4.808923 4.204794 8.592109 5.104855 47 H 2.697991 4.502222 4.416594 9.465957 5.610552 48 H 3.440249 5.717164 5.413437 10.251451 6.539530 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008932 9.046838 9.004998 7.912173 6.708799 27 C 8.684991 9.588930 9.348337 8.143252 7.066456 28 C 10.068215 10.972508 10.709580 9.484595 8.431898 29 C 10.821542 11.825500 11.689690 10.520371 9.386272 30 C 10.294519 11.398759 11.425344 10.350092 9.126750 31 C 8.937425 10.065863 10.152133 9.127175 7.871693 32 H 7.919806 8.351810 8.078678 7.333116 6.846591 33 H 9.042426 9.998584 10.057667 9.169777 8.123746 34 H 5.100136 5.985508 5.825320 4.715984 3.535709 35 H 6.793238 8.061647 8.386872 7.535408 6.162839 36 H 2.942322 4.261373 5.271726 5.279892 4.280025 37 H 1.084508 2.133701 3.385937 3.872477 3.401232 38 H 2.147357 1.083905 2.156640 3.407117 3.872506 39 H 3.872198 3.407248 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246940 9.035979 8.663397 7.405614 6.430587 42 H 11.899695 12.892591 12.728958 11.540101 10.427798 43 H 11.020167 12.176568 12.286722 11.258010 10.001992 44 H 6.998789 8.151592 8.473056 7.720511 6.495900 45 H 5.339571 6.428676 6.726390 6.025611 4.851409 46 H 6.463748 7.450409 7.320629 6.160172 4.928946 47 H 6.816355 7.972989 8.115193 7.141715 5.825892 48 H 7.845062 8.947112 8.939471 7.825712 6.543571 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574507 5.511351 6.296783 7.067163 7.117566 33 H 3.037147 3.513550 3.888571 3.882826 3.446269 34 H 3.197241 3.608350 4.992936 5.876645 5.635547 35 H 2.756838 4.038616 4.997263 5.053572 4.097522 36 H 7.296587 8.318241 9.606647 10.029986 9.206142 37 H 8.305447 9.122017 10.490551 11.129247 10.477950 38 H 10.017950 10.604742 11.989079 12.811820 12.339370 39 H 8.140778 8.187767 9.476527 10.605321 10.576459 40 H 5.904448 6.147494 7.491430 8.494943 8.326473 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747704 3.986256 4.920868 4.979274 4.051859 45 H 3.461146 4.469740 5.690349 6.120156 5.428715 46 H 3.332319 3.678964 4.773046 5.479242 5.251494 47 H 4.011558 4.744167 5.669396 5.993668 5.430006 48 H 2.669591 3.206077 3.958818 4.274828 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419480 0.000000 33 H 2.988460 4.161547 0.000000 34 H 4.435701 4.992930 4.912368 0.000000 35 H 2.821873 7.126040 4.730022 3.499229 0.000000 36 H 7.842614 8.806671 8.543748 5.247742 5.211170 37 H 9.099062 8.376296 9.216713 5.630112 6.805300 38 H 10.992031 9.096505 10.831963 7.005983 8.928818 39 H 9.429571 7.383497 9.446989 5.001412 8.073498 40 H 7.129129 6.497482 7.548164 2.760968 5.623679 41 H 3.366816 5.165751 4.088582 3.167177 4.521375 42 H 3.386801 7.828462 4.644977 6.929808 6.061185 43 H 2.135332 7.911417 3.972729 6.557250 4.570004 44 H 2.816147 5.159375 2.707795 3.629712 2.568561 45 H 4.111730 4.597297 3.801687 2.534804 3.068136 46 H 4.260619 7.379391 6.166110 2.657945 3.061181 47 H 4.436046 8.580406 6.760006 3.902091 2.514663 48 H 3.080707 7.836384 5.637048 3.751648 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727209 2.458530 0.000000 39 H 6.290397 4.956415 4.301634 0.000000 40 H 4.745899 4.297046 4.956070 2.473172 0.000000 41 H 8.223260 8.795575 10.074083 7.347586 5.466943 42 H 11.093994 12.212349 13.883350 11.584468 9.516845 43 H 9.714076 11.119689 13.085286 11.536953 9.243452 44 H 5.988531 7.000846 8.948014 8.245519 6.077295 45 H 4.831411 5.443074 7.240842 6.601193 4.560206 46 H 5.819993 6.901564 8.477874 6.381202 4.040687 47 H 5.394375 7.007788 8.907639 7.552432 5.154225 48 H 6.715047 8.126553 9.938016 8.087127 5.700717 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468570 5.976012 4.531987 0.000000 45 H 4.538893 7.175210 6.084289 1.772636 0.000000 46 H 3.518166 6.439731 6.086286 4.761946 4.406859 47 H 4.912598 6.913844 6.011024 4.912796 4.850446 48 H 3.563287 5.176644 4.579743 4.426505 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511361909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086830043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000009 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000001281 0.000000508 2 9 0.000000181 0.000001653 0.000001106 3 9 -0.000000995 0.000000215 -0.000000193 4 8 -0.000000407 0.000000030 -0.000000343 5 7 0.000000904 -0.000000729 0.000000151 6 7 0.000001124 -0.000000615 -0.000000164 7 7 0.000001555 -0.000001553 0.000000479 8 7 -0.000000385 -0.000000082 0.000000572 9 7 -0.000000241 -0.000002821 -0.000001437 10 6 0.000002164 -0.000000819 0.000000142 11 6 0.000000750 0.000000594 0.000000190 12 6 0.000000425 0.000000347 0.000000666 13 6 0.000000026 0.000000372 0.000000196 14 6 -0.000000611 0.000000977 0.000000110 15 6 -0.000001102 0.000001198 0.000000083 16 6 -0.000000093 0.000000561 0.000000463 17 6 0.000000102 0.000000414 0.000000690 18 6 0.000000158 0.000000325 -0.000000630 19 6 -0.000000154 -0.000002316 -0.000002066 20 6 0.000000023 -0.000000649 -0.000000595 21 6 0.000000060 -0.000000770 -0.000000124 22 6 0.000000360 -0.000001359 -0.000000541 23 6 -0.000000169 -0.000001575 -0.000001074 24 6 -0.000000305 -0.000001655 -0.000000585 25 6 -0.000000876 -0.000000804 -0.000000743 26 6 0.000000073 0.000000376 0.000000294 27 6 -0.000000733 0.000000494 0.000000064 28 6 -0.000000462 0.000000730 -0.000000230 29 6 -0.000000271 0.000000875 0.000000546 30 6 -0.000000297 0.000001339 0.000000942 31 6 0.000000160 0.000001266 0.000000376 32 1 0.000001489 -0.000001775 -0.000000295 33 1 0.000001145 0.000000100 0.000000747 34 1 -0.000000351 -0.000000164 -0.000000301 35 1 -0.000000041 0.000001291 0.000000644 36 1 0.000000199 0.000000575 0.000000385 37 1 0.000000564 -0.000000448 -0.000000091 38 1 0.000000524 -0.000001399 -0.000000651 39 1 -0.000000830 -0.000001823 -0.000001352 40 1 -0.000000806 -0.000000864 -0.000000749 41 1 -0.000000608 -0.000000121 -0.000000340 42 1 -0.000000476 0.000001255 0.000000488 43 1 0.000000098 0.000001837 0.000001098 44 1 0.000001113 0.000000563 0.000000735 45 1 0.000000757 0.000000055 0.000000422 46 1 -0.000001232 0.000000629 -0.000000166 47 1 -0.000001271 0.000001588 0.000000234 48 1 -0.000001199 0.000001400 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002821 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000661 RMS 0.000000147 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= -1.21D-10 DEPred=-1.80D-11 R= 6.71D+00 Trust test= 6.71D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00065 0.00227 0.00298 0.00422 0.00571 Eigenvalues --- 0.00739 0.00846 0.01035 0.01114 0.01519 Eigenvalues --- 0.01630 0.01645 0.01885 0.01919 0.01958 Eigenvalues --- 0.02027 0.02047 0.02139 0.02141 0.02172 Eigenvalues --- 0.02190 0.02218 0.02231 0.02284 0.02294 Eigenvalues --- 0.02328 0.02367 0.02477 0.02628 0.02690 Eigenvalues --- 0.02852 0.03311 0.03762 0.04343 0.04502 Eigenvalues --- 0.04646 0.04904 0.04952 0.05441 0.05516 Eigenvalues --- 0.05589 0.05845 0.06284 0.07048 0.07370 Eigenvalues --- 0.07705 0.08243 0.08943 0.09536 0.09743 Eigenvalues --- 0.13041 0.13934 0.14340 0.14774 0.14970 Eigenvalues --- 0.15187 0.15519 0.15681 0.15809 0.15906 Eigenvalues --- 0.15933 0.16045 0.16114 0.16199 0.17191 Eigenvalues --- 0.17579 0.18578 0.18844 0.19747 0.20629 Eigenvalues --- 0.21673 0.21849 0.22219 0.22250 0.22564 Eigenvalues --- 0.22735 0.22969 0.23621 0.24344 0.24691 Eigenvalues --- 0.24972 0.25291 0.26353 0.27916 0.27975 Eigenvalues --- 0.28649 0.29505 0.29954 0.30214 0.31276 Eigenvalues --- 0.32054 0.32703 0.34002 0.34261 0.34424 Eigenvalues --- 0.34492 0.34826 0.35225 0.35316 0.35464 Eigenvalues --- 0.35489 0.35532 0.35593 0.35627 0.35814 Eigenvalues --- 0.35968 0.36261 0.36375 0.36618 0.37421 Eigenvalues --- 0.37897 0.38909 0.39086 0.40257 0.42283 Eigenvalues --- 0.42997 0.43330 0.43961 0.44777 0.45806 Eigenvalues --- 0.46157 0.46580 0.46885 0.47067 0.47327 Eigenvalues --- 0.48222 0.48689 0.49804 0.50156 0.51602 Eigenvalues --- 0.51821 0.53207 0.55130 0.55530 0.61395 Eigenvalues --- 0.62431 0.64989 1.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-1.27945102D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35041 0.62542 0.01896 -0.00078 0.00599 Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00001 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00001 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-0.02361 D106 3.10729 0.00000 0.00000 0.00000 -0.00001 3.10729 D107 -3.13278 0.00000 0.00000 -0.00002 -0.00002 -3.13279 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 -0.00001 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00002 0.00001 3.13205 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00003 0.00002 -0.00865 D124 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.353417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991742 7.925977 6.672875 2 9 0 -2.016746 10.808349 2.836436 3 9 0 2.401831 9.484292 -0.008827 4 8 0 1.073572 8.395173 4.459945 5 7 0 1.118804 11.162727 5.088444 6 7 0 2.141173 10.899687 5.933357 7 7 0 2.716599 12.529657 4.474681 8 7 0 -0.509352 7.358193 6.484849 9 7 0 3.786641 4.284827 11.984600 10 6 0 3.070482 11.743896 5.526094 11 6 0 1.482682 12.129629 4.227294 12 6 0 -0.105857 10.394579 5.141459 13 6 0 -0.065406 9.168554 4.188085 14 6 0 -1.363891 8.315534 4.368347 15 6 0 -1.368303 7.099386 3.430978 16 6 0 -1.496629 7.856801 5.797006 17 6 0 -2.208034 7.236966 8.038227 18 6 0 -0.889382 7.009063 7.764263 19 6 0 2.996896 4.748041 11.272917 20 6 0 0.111145 6.432780 8.681745 21 6 0 -0.107164 6.404034 10.064321 22 6 0 0.833360 5.849610 10.917493 23 6 0 2.017865 5.320595 10.392538 24 6 0 2.251797 5.352520 9.013715 25 6 0 1.302034 5.905757 8.169105 26 6 0 0.056819 9.654381 2.746429 27 6 0 1.182313 9.332445 1.990222 28 6 0 1.304643 9.809508 0.695282 29 6 0 0.340814 10.608782 0.103128 30 6 0 -0.787664 10.936451 0.846333 31 6 0 -0.908131 10.458265 2.139723 32 1 0 4.036010 11.799261 6.008363 33 1 0 0.825659 12.505607 3.456257 34 1 0 0.919355 7.960230 5.317066 35 1 0 -2.220464 8.950649 4.131617 36 1 0 -2.756237 7.023485 8.943607 37 1 0 -1.010069 6.833100 10.484824 38 1 0 0.659208 5.832694 11.987182 39 1 0 3.171014 4.943625 8.610143 40 1 0 1.477368 5.927345 7.100031 41 1 0 1.958709 8.715607 2.422251 42 1 0 0.471835 10.964809 -0.911429 43 1 0 -1.573605 11.558404 0.434881 44 1 0 -0.944830 11.045769 4.893654 45 1 0 -0.215929 10.058769 6.173023 46 1 0 -0.485706 6.482531 3.612134 47 1 0 -2.261909 6.493577 3.598125 48 1 0 -1.360938 7.421089 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896627 0.000000 3 F 8.727205 5.419638 0.000000 4 O 4.652308 4.243733 4.787523 0.000000 5 N 5.466586 3.876700 5.517741 2.838382 0.000000 6 N 5.978014 5.185322 6.113987 3.095692 1.352149 7 N 7.655787 5.296348 5.429104 4.449013 2.190468 8 N 2.553427 5.242780 7.427188 2.771500 4.367531 9 N 9.349805 12.646128 13.145129 8.993114 10.098506 10 C 7.255492 5.830043 6.015667 4.042062 2.082868 11 C 6.608481 3.990773 5.078125 3.763995 1.344948 12 C 4.094822 3.022555 5.800221 2.419326 1.446602 13 C 4.035049 2.885068 4.878628 1.403316 2.487916 14 C 2.848245 2.997849 5.891206 2.440483 3.845624 15 C 3.718695 3.811872 5.633290 2.949676 5.044169 16 C 1.734155 4.212735 7.180140 2.946779 4.274541 17 C 1.718464 6.312686 9.542348 4.991441 5.931330 18 C 2.540034 6.323686 8.796577 4.085707 5.333455 19 C 8.192890 11.534218 12.250058 7.963500 9.106215 20 C 3.986615 7.605338 9.491312 4.754034 6.024914 21 C 4.705210 8.676798 10.828267 6.063646 6.993391 22 C 6.079432 9.900288 11.621337 6.945323 7.892307 23 C 6.761661 10.172916 11.210361 6.748361 7.941803 24 C 6.292607 9.281450 9.924733 5.602033 7.102812 25 C 4.975591 7.967878 8.994111 4.472947 6.095883 26 C 5.262897 2.374746 3.622077 2.357018 2.981267 27 C 6.428696 3.623307 2.346588 2.643830 3.599020 28 C 7.598567 4.076009 1.343636 4.028204 4.600610 29 C 7.839959 3.615092 2.350490 4.941544 5.075973 30 C 6.918779 2.342554 3.607346 4.793797 4.656321 31 C 5.594942 1.355358 4.064572 3.683331 3.646874 32 H 8.051906 6.904990 6.651029 4.770896 3.124342 33 H 6.774377 3.368105 4.859986 4.238457 2.133845 34 H 4.139574 4.783932 5.734600 0.973455 3.216837 35 H 2.846544 2.273773 6.228456 3.356639 4.118194 36 H 2.454827 7.222851 10.621078 6.054104 6.856497 37 H 4.433098 8.678355 11.348418 6.563596 7.238694 38 H 6.778873 10.754256 12.659981 7.962241 8.730010 39 H 7.115264 9.728491 9.772202 5.791078 7.435802 40 H 4.914258 7.362831 8.002647 3.636383 5.619989 41 H 6.572540 4.511692 2.587928 2.244626 3.715161 42 H 8.874262 4.501555 2.594515 5.984712 6.037898 43 H 7.356508 2.554686 4.505875 5.763222 5.390851 44 H 4.133833 2.331849 6.137807 3.359719 2.076105 45 H 3.536070 3.864923 6.737800 2.713853 2.043660 46 H 4.210924 4.653869 5.519040 2.609278 5.163156 47 H 3.469655 4.388341 6.610972 3.935001 5.954094 48 H 4.613211 3.479290 4.914878 3.342467 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457758 6.418067 0.000000 9 N 9.114904 11.203620 7.625509 0.000000 10 C 1.319911 1.359458 5.741847 9.892567 0.000000 11 C 2.203864 1.320520 5.641928 11.270534 2.087290 12 C 2.435442 3.601306 3.344720 9.965399 3.472423 13 C 3.303300 4.372494 2.957976 9.973700 4.272756 14 C 4.627373 5.866902 2.475141 10.039018 5.723435 15 C 5.746357 6.874852 3.182908 10.375916 6.757499 16 C 4.744613 6.429263 1.302480 8.885846 6.003449 17 C 6.063136 8.059991 2.305038 7.760484 7.381460 18 C 5.260555 7.368949 1.379570 6.862791 6.565711 19 C 8.190600 10.336738 6.483230 1.159636 9.053915 20 C 5.623870 7.852368 2.463281 5.388119 6.850091 21 C 6.506211 8.760193 3.726230 4.831172 7.694612 22 C 7.214934 9.469924 4.871040 3.508437 8.295450 23 C 7.143233 9.353066 5.080222 2.595389 8.127058 24 C 6.346015 8.504715 4.247567 3.510252 7.326898 25 C 5.535528 7.715298 2.868346 4.833082 6.648066 26 C 4.006474 4.281179 4.423666 11.317574 4.601605 27 C 4.350170 4.329981 5.192406 11.495589 4.677892 28 C 5.415321 4.865870 6.543593 12.811366 5.495161 29 C 6.108805 5.333347 7.212176 13.893722 6.176418 30 C 5.870030 5.289903 6.683880 13.756066 6.118613 31 C 4.887205 4.783447 5.352531 12.532909 5.380494 32 H 2.098872 2.150931 6.372632 9.604390 1.080691 33 H 3.231962 2.147887 6.119681 12.209884 3.147008 34 H 3.242385 4.981904 1.940972 8.135473 4.357426 35 H 5.105771 6.107502 3.316855 10.932728 6.143362 36 H 6.933338 8.957743 3.347538 7.717327 8.240893 37 H 6.869011 9.080784 4.065247 5.634842 8.084294 38 H 8.032399 10.272285 5.828236 3.489518 9.083072 39 H 6.610630 8.651961 4.887955 3.492845 7.467606 40 H 5.150336 7.212398 2.524447 5.647089 6.232781 41 H 4.139006 4.397027 4.943542 10.696339 4.476652 42 H 7.045709 6.041348 8.287058 14.896901 6.985817 43 H 6.668338 5.972367 7.441541 14.664009 6.893650 44 H 3.259715 3.972848 4.039773 10.880196 4.124329 45 H 2.514063 4.193969 2.734308 9.117752 3.749488 46 H 5.639135 6.896846 3.003304 9.653032 6.632622 47 H 6.652387 7.873256 3.486000 10.573386 7.727697 48 H 6.077902 6.861595 4.185708 11.333332 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341568 1.553608 0.000000 14 C 4.761322 2.550055 1.564034 0.000000 15 C 5.836572 3.921455 2.559728 1.535479 0.000000 16 C 5.440344 2.967206 2.521453 1.506360 2.487615 17 C 7.216838 4.772938 4.810976 3.917130 4.685170 18 C 6.660107 4.353704 4.258097 3.669369 4.360605 19 C 10.316080 8.894114 8.894576 8.911597 9.277920 20 C 7.360525 5.317572 5.263897 4.932129 5.495788 21 C 8.329522 6.337115 6.494187 6.138185 6.787873 22 C 9.198860 7.409551 7.556991 7.334849 7.902985 23 C 9.201065 7.604561 7.592236 7.529729 7.943144 24 C 8.332501 6.780506 6.574059 6.590304 6.879216 25 C 7.369335 5.594491 5.325811 5.230674 5.568240 26 C 3.217591 2.512076 1.526217 2.538021 3.004594 27 C 3.594294 3.566203 2.532640 3.629427 3.683473 28 C 4.229629 4.701096 3.806248 4.779585 4.687583 29 C 4.541539 5.062626 4.350419 5.133917 5.129477 30 C 4.243706 4.382532 3.848951 4.427846 4.662682 31 C 3.587115 3.107751 2.563070 3.125024 3.627832 32 H 3.130628 4.458667 5.201504 6.632114 7.611724 33 H 1.080526 2.857282 3.530650 4.814846 5.834495 34 H 4.346128 2.647254 1.924682 2.497904 3.087355 35 H 4.881430 2.752504 2.166783 1.092305 2.155052 36 H 8.141544 5.731066 5.869999 4.953889 5.685173 37 H 8.568764 6.484851 6.782010 6.303499 7.067954 38 H 10.027231 8.261964 8.513456 8.264628 8.883914 39 H 8.584782 7.244484 6.919468 7.065973 7.216402 40 H 6.835274 5.128235 4.622231 4.608503 4.788891 41 H 3.891057 3.804664 2.724036 3.871307 3.833890 42 H 5.365173 6.107072 5.433249 6.185837 6.097877 43 H 4.904038 5.065634 4.698147 5.102190 5.376020 44 H 2.740731 1.090565 2.189784 2.811715 4.229975 45 H 3.310529 1.090417 2.180623 2.759264 4.195798 46 H 6.011879 4.217492 2.779045 2.168633 1.091928 47 H 6.795800 4.716806 3.511151 2.172373 1.092462 48 H 5.800223 4.242994 2.824065 2.173732 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226546 1.365957 0.000000 19 C 7.735746 6.614323 5.703160 0.000000 20 C 3.596455 2.537601 1.474764 4.228485 0.000000 21 C 4.717110 3.035208 2.503636 3.719974 1.400001 22 C 5.973027 4.411917 3.775584 2.453705 2.420796 23 C 6.316876 5.203218 4.267416 1.435754 2.792732 24 C 5.537990 4.938907 3.764607 2.454498 2.420652 25 C 4.155231 3.756305 2.486662 3.721090 1.399561 26 C 3.866590 6.243123 5.750797 10.267290 6.753491 27 C 4.883222 7.243194 6.559693 10.510847 7.371020 28 C 6.139037 8.536727 7.913705 11.847723 8.752732 29 C 6.585579 8.990638 8.553616 12.890588 9.543816 30 C 5.873333 8.211393 7.955657 12.701692 9.082103 31 C 4.526550 6.845353 6.597938 11.457362 7.748645 32 H 6.796893 7.995184 7.091450 8.860869 7.165937 33 H 5.699431 7.612905 7.191124 11.224717 8.043350 34 H 2.465364 4.208134 3.188263 7.078594 3.782508 35 H 2.119897 4.265966 4.328701 9.791881 5.699099 36 H 3.490290 1.079728 2.208214 6.610740 2.939283 37 H 4.822898 2.753918 2.728916 4.585230 2.160664 38 H 6.860242 5.078120 4.649196 2.674216 3.403878 39 H 6.179581 5.875428 4.633396 2.675619 3.403749 40 H 3.776948 4.022127 2.685670 4.594856 2.150314 41 H 4.905699 7.147539 6.289754 9.754677 6.914193 42 H 7.650991 10.058571 9.631638 13.909796 10.615949 43 H 6.516147 8.768592 8.653583 13.591673 9.855007 44 H 3.360066 5.098138 4.953632 9.792527 6.061714 45 H 2.574926 3.925563 3.505180 8.033368 4.421364 46 H 2.772047 4.808938 4.204802 8.592123 5.104866 47 H 2.697982 4.502225 4.416589 9.465958 5.610550 48 H 3.440240 5.717162 5.413436 10.251461 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407762 1.399459 0.000000 24 C 2.788217 2.425578 1.398891 0.000000 25 C 2.413704 2.788628 2.408003 1.386177 0.000000 26 C 8.008945 9.046856 9.005020 7.912195 6.708813 27 C 8.685012 9.588956 9.348369 8.143283 7.066479 28 C 10.068235 10.972534 10.709613 9.484629 8.431922 29 C 10.821551 11.825516 11.689713 10.520395 9.386287 30 C 10.294522 11.398769 11.425361 10.350108 9.126758 31 C 8.937426 10.065870 10.152145 9.127187 7.871697 32 H 7.919922 8.351938 8.078800 7.333214 6.846665 33 H 9.042448 9.998620 10.057721 9.169834 8.123785 34 H 5.100188 5.985557 5.825359 4.716012 3.535736 35 H 6.793252 8.061663 8.386886 7.535419 6.162847 36 H 2.942330 4.261387 5.271744 5.279909 4.280039 37 H 1.084507 2.133702 3.385937 3.872473 3.401226 38 H 2.147358 1.083904 2.156637 3.407111 3.872502 39 H 3.872193 3.407242 2.156106 1.083986 2.147859 40 H 3.394848 3.872184 3.391295 2.142977 1.083572 41 H 8.246966 9.036011 8.663434 7.405651 6.430616 42 H 11.899706 12.892609 12.728984 11.540127 10.427816 43 H 11.020168 12.176575 12.286735 11.258024 10.001998 44 H 6.998799 8.151605 8.473069 7.720519 6.495899 45 H 5.339581 6.428688 6.726398 6.025611 4.851398 46 H 6.463759 7.450423 7.320645 6.160189 4.928963 47 H 6.816351 7.972988 8.115195 7.141720 5.825898 48 H 7.845065 8.947120 8.939482 7.825725 6.543582 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405895 1.385432 0.000000 29 C 2.824637 2.428637 1.385081 0.000000 30 C 2.442789 2.786059 2.381295 1.390391 0.000000 31 C 1.394794 2.379029 2.720968 2.393793 1.384208 32 H 5.574467 5.511281 6.296691 7.067072 7.117501 33 H 3.037179 3.513604 3.888619 3.882846 3.446268 34 H 3.197233 3.608326 4.992912 5.876623 5.635536 35 H 2.756811 4.038593 4.997241 5.053541 4.097489 36 H 7.296569 8.318235 9.606640 10.029963 9.206108 37 H 8.305459 9.122036 10.490569 11.129253 10.477951 38 H 10.017968 10.604768 11.989105 12.811836 12.339379 39 H 8.140797 8.187798 9.476560 10.605345 10.576476 40 H 5.904457 6.147513 7.491451 8.494955 8.326479 41 H 2.145594 1.081633 2.146356 3.402944 3.867587 42 H 3.907605 3.404257 2.147047 1.083165 2.162607 43 H 3.409815 3.868988 3.377981 2.162602 1.083431 44 H 2.747697 3.986244 4.920854 4.979255 4.051847 45 H 3.461137 4.469726 5.690335 6.120139 5.428704 46 H 3.332329 3.678981 4.773065 5.479253 5.251499 47 H 4.011555 4.744175 5.669408 5.993671 5.429999 48 H 2.669588 3.206084 3.958831 4.274832 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419437 0.000000 33 H 2.988461 4.161553 0.000000 34 H 4.435696 4.992954 4.912417 0.000000 35 H 2.821837 7.126025 4.729978 3.499241 0.000000 36 H 7.842578 8.806719 8.543690 5.247787 5.211167 37 H 9.099061 8.376418 9.216723 5.630171 6.805315 38 H 10.992038 9.096647 10.831996 7.006035 8.928833 39 H 9.429582 7.383578 9.447052 5.001422 8.073504 40 H 7.129130 6.497522 7.548201 2.760972 5.623683 41 H 3.366816 5.165685 4.088651 3.167145 4.521357 42 H 3.386801 7.828356 4.644989 6.929785 6.061157 43 H 2.135334 7.911352 3.972704 6.557244 4.569975 44 H 2.816140 5.159369 2.707742 3.629741 2.568554 45 H 4.111720 4.597326 3.801675 2.534837 3.068131 46 H 4.260622 7.379393 6.166151 2.657929 3.061185 47 H 4.436034 8.580403 6.760007 3.902086 2.514664 48 H 3.080698 7.836357 5.637063 3.751629 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727219 2.458531 0.000000 39 H 6.290415 4.956410 4.301628 0.000000 40 H 4.745915 4.297040 4.956065 2.473172 0.000000 41 H 8.223264 8.795599 10.074115 7.347621 5.466967 42 H 11.093971 12.212356 13.883366 11.584496 9.516861 43 H 9.714037 11.119687 13.085292 11.536968 9.243457 44 H 5.988495 7.000858 8.948029 8.245521 6.077287 45 H 4.831381 5.443090 7.240858 6.601184 4.560182 46 H 5.820012 6.901574 8.477885 6.381217 4.040708 47 H 5.394380 7.007781 8.907635 7.552438 5.154237 48 H 6.715046 8.126554 9.938021 8.087141 5.700731 41 42 43 44 45 41 H 0.000000 42 H 4.287554 0.000000 43 H 4.950594 2.519668 0.000000 44 H 4.468560 5.975992 4.531977 0.000000 45 H 4.538879 7.175192 6.084280 1.772639 0.000000 46 H 3.518184 6.439746 6.086292 4.761957 4.406859 47 H 4.912608 6.913852 6.011019 4.912794 4.850435 48 H 3.563294 5.176654 4.579741 4.426503 4.754061 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774110 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322665 0.0729773 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510324718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085792569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1354 736. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000507 0.000002010 0.000000884 2 9 0.000001471 0.000002921 0.000000352 3 9 -0.000000546 0.000000067 -0.000001254 4 8 -0.000001322 -0.000001712 0.000003525 5 7 0.000005264 0.000000178 -0.000000621 6 7 -0.000000551 -0.000000800 0.000000971 7 7 0.000001440 0.000000813 -0.000001119 8 7 -0.000000701 -0.000000298 -0.000000399 9 7 -0.000002994 -0.000000525 -0.000004427 10 6 -0.000000223 -0.000002728 0.000000002 11 6 -0.000000469 -0.000001727 0.000002855 12 6 0.000001099 0.000000835 -0.000000414 13 6 -0.000000623 0.000000359 -0.000000573 14 6 0.000001544 -0.000001275 0.000002135 15 6 -0.000001907 0.000002414 0.000001007 16 6 0.000001074 0.000000766 0.000001638 17 6 -0.000000539 -0.000000399 0.000000206 18 6 -0.000000428 0.000002623 -0.000000974 19 6 0.000003413 -0.000005780 0.000001883 20 6 -0.000000549 -0.000000360 0.000000972 21 6 0.000000804 -0.000001240 0.000001011 22 6 -0.000002876 -0.000000248 -0.000002324 23 6 -0.000000210 -0.000000807 -0.000001694 24 6 -0.000001026 0.000000175 -0.000002655 25 6 0.000001728 -0.000002877 -0.000001121 26 6 0.000001593 0.000000350 -0.000000538 27 6 0.000001529 -0.000000401 -0.000000582 28 6 -0.000002307 0.000000993 0.000001843 29 6 0.000000966 0.000001682 -0.000001528 30 6 -0.000000108 0.000001780 0.000001581 31 6 -0.000002265 0.000001336 -0.000001020 32 1 0.000002255 -0.000001498 -0.000000602 33 1 0.000002388 0.000000173 0.000000415 34 1 -0.000001011 0.000001215 -0.000000761 35 1 -0.000001122 0.000000420 0.000001345 36 1 0.000001022 -0.000000067 0.000000608 37 1 0.000000415 -0.000000461 0.000000211 38 1 0.000000254 -0.000001164 0.000000203 39 1 -0.000000250 -0.000002313 -0.000001791 40 1 -0.000000565 -0.000001096 -0.000001069 41 1 -0.000001641 0.000000925 -0.000000702 42 1 -0.000000895 0.000001123 0.000000798 43 1 -0.000000536 0.000001698 0.000000912 44 1 -0.000000014 -0.000001186 0.000001114 45 1 0.000001329 0.000000950 0.000001436 46 1 -0.000001427 0.000001136 -0.000000206 47 1 -0.000001012 0.000001403 -0.000000217 48 1 -0.000000963 0.000000619 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005780 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004808 RMS 0.000000914 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 6.07D-10 DEPred=-3.35D-11 R=-1.81D+01 Trust test=-1.81D+01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00219 0.00266 0.00398 0.00450 0.00667 Eigenvalues --- 0.00829 0.00931 0.01020 0.01499 0.01587 Eigenvalues --- 0.01642 0.01846 0.01899 0.01940 0.02021 Eigenvalues --- 0.02041 0.02134 0.02149 0.02154 0.02172 Eigenvalues --- 0.02197 0.02223 0.02240 0.02287 0.02299 Eigenvalues --- 0.02350 0.02379 0.02586 0.02635 0.02663 Eigenvalues --- 0.02848 0.03502 0.03640 0.04514 0.04687 Eigenvalues --- 0.04799 0.05059 0.05344 0.05391 0.05522 Eigenvalues --- 0.05625 0.05888 0.06002 0.06777 0.07186 Eigenvalues --- 0.07836 0.08066 0.08784 0.09478 0.12250 Eigenvalues --- 0.13020 0.14186 0.14427 0.14727 0.14972 Eigenvalues --- 0.15477 0.15685 0.15771 0.15874 0.15903 Eigenvalues --- 0.16021 0.16078 0.16113 0.16681 0.17374 Eigenvalues --- 0.17782 0.18724 0.19755 0.19855 0.20871 Eigenvalues --- 0.21811 0.21895 0.22194 0.22309 0.22596 Eigenvalues --- 0.22714 0.23546 0.23725 0.24362 0.24849 Eigenvalues --- 0.25017 0.25294 0.26559 0.27867 0.28612 Eigenvalues --- 0.28758 0.29335 0.29711 0.30628 0.31822 Eigenvalues --- 0.31859 0.33840 0.34042 0.34233 0.34494 Eigenvalues --- 0.34539 0.34878 0.34938 0.35382 0.35454 Eigenvalues --- 0.35471 0.35540 0.35588 0.35625 0.35796 Eigenvalues --- 0.35957 0.36100 0.36455 0.36805 0.37372 Eigenvalues --- 0.38003 0.39008 0.39406 0.40185 0.41654 Eigenvalues --- 0.42974 0.43188 0.43808 0.44727 0.45743 Eigenvalues --- 0.45890 0.46274 0.47077 0.47183 0.47877 Eigenvalues --- 0.48332 0.48339 0.49255 0.49820 0.51415 Eigenvalues --- 0.51808 0.53192 0.54644 0.55511 0.61173 Eigenvalues --- 0.62279 0.66012 1.26892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-4.16921047D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02158 0.30456 0.66414 0.01026 -0.00054 Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 -0.00001 0.00000 -0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00001 0.00000 0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 0.00000 -0.00001 0.00000 -0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15089 0.00000 -0.00001 0.00000 -0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14424 0.00000 0.00001 0.00000 0.00001 2.14425 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90274 0.00000 0.00002 0.00000 0.00002 1.90276 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 -0.00001 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89779 0.00000 -0.00001 0.00000 -0.00001 1.89778 A21 1.91469 0.00000 -0.00001 0.00000 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-3.13942 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13258 0.00000 0.00001 0.00000 0.00001 -2.13257 D53 1.04241 0.00000 0.00001 0.00000 0.00001 1.04242 D54 1.00485 0.00000 0.00001 0.00000 0.00001 1.00485 D55 3.10197 0.00000 0.00000 0.00000 0.00001 3.10197 D56 -1.08961 0.00000 0.00001 0.00000 0.00001 -1.08960 D57 -1.13365 0.00000 0.00001 0.00000 0.00001 -1.13364 D58 0.96347 0.00000 0.00001 0.00000 0.00001 0.96348 D59 3.05508 0.00000 0.00001 0.00000 0.00001 3.05510 D60 3.08271 0.00000 0.00002 0.00000 0.00002 3.08273 D61 -1.10335 0.00000 0.00001 0.00000 0.00002 -1.10334 D62 0.98826 0.00000 0.00002 0.00000 0.00002 0.98828 D63 2.36778 0.00000 0.00002 -0.00001 0.00001 2.36778 D64 -0.78838 0.00000 0.00000 -0.00001 0.00000 -0.78838 D65 -1.76714 0.00000 0.00001 -0.00001 0.00000 -1.76713 D66 1.35989 0.00000 0.00000 -0.00001 0.00000 1.35989 D67 0.30780 0.00000 0.00001 -0.00001 0.00000 0.30780 D68 -2.84835 0.00000 0.00000 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D87 -3.11527 0.00000 0.00001 0.00000 0.00001 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00110 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00001 0.00000 0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00001 0.00000 0.00001 3.13965 D97 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13577 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 -0.00001 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 -0.00001 0.00000 -0.00001 3.13606 D105 -0.02361 0.00000 0.00002 0.00000 0.00002 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13279 0.00000 0.00002 0.00000 0.00002 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00001 0.00000 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00001 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.14009 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13205 0.00000 -0.00002 0.00000 -0.00002 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00865 0.00000 -0.00002 0.00000 -0.00003 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.237690D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925967 6.672884 2 9 0 -2.016732 10.808380 2.836417 3 9 0 2.401845 9.484273 -0.008817 4 8 0 1.073547 8.395177 4.459979 5 7 0 1.118794 11.162726 5.088450 6 7 0 2.141134 10.899696 5.933400 7 7 0 2.716613 12.529634 4.474706 8 7 0 -0.509363 7.358203 6.484853 9 7 0 3.786678 4.284851 11.984557 10 6 0 3.070461 11.743886 5.526143 11 6 0 1.482699 12.129609 4.227296 12 6 0 -0.105876 10.394590 5.141457 13 6 0 -0.065422 9.168560 4.188089 14 6 0 -1.363907 8.315536 4.368353 15 6 0 -1.368309 7.099389 3.430984 16 6 0 -1.496643 7.856806 5.797013 17 6 0 -2.208043 7.236946 8.038229 18 6 0 -0.889388 7.009067 7.764263 19 6 0 2.996920 4.748053 11.272884 20 6 0 0.111145 6.432783 8.681738 21 6 0 -0.107147 6.404059 10.064317 22 6 0 0.833384 5.849638 10.917480 23 6 0 2.017879 5.320609 10.392513 24 6 0 2.251793 5.352512 9.013686 25 6 0 1.302021 5.905738 8.169083 26 6 0 0.056820 9.654381 2.746428 27 6 0 1.182318 9.332440 1.990229 28 6 0 1.304655 9.809498 0.695288 29 6 0 0.340836 10.608774 0.103121 30 6 0 -0.787646 10.936450 0.846319 31 6 0 -0.908124 10.458269 2.139710 32 1 0 4.035982 11.799251 6.008428 33 1 0 0.825709 12.505574 3.456226 34 1 0 0.919314 7.960261 5.317110 35 1 0 -2.220490 8.950639 4.131625 36 1 0 -2.756236 7.023440 8.943609 37 1 0 -1.010041 6.833140 10.484826 38 1 0 0.659249 5.832740 11.987173 39 1 0 3.171000 4.943599 8.610106 40 1 0 1.477335 5.927304 7.100004 41 1 0 1.958710 8.715605 2.422267 42 1 0 0.471861 10.964793 -0.911437 43 1 0 -1.573587 11.558401 0.434860 44 1 0 -0.944853 11.045771 4.893647 45 1 0 -0.215949 10.058791 6.173026 46 1 0 -0.485711 6.482539 3.612152 47 1 0 -2.261913 6.493575 3.598119 48 1 0 -1.360930 7.421083 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652290 4.243739 4.787551 0.000000 5 N 5.466596 3.876691 5.517749 2.838371 0.000000 6 N 5.977999 5.185315 6.114027 3.095695 1.352148 7 N 7.655797 5.296343 5.429114 4.449002 2.190467 8 N 2.553428 5.242801 7.427183 2.771468 4.367520 9 N 9.349801 12.646124 13.145066 8.993060 10.098468 10 C 7.255482 5.830037 6.015703 4.042057 2.082865 11 C 6.608500 3.990765 5.078118 3.763978 1.344945 12 C 4.094836 3.022549 5.800229 2.419318 1.446603 13 C 4.035056 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997879 5.891218 2.440475 3.845625 15 C 3.718700 3.811899 5.633291 2.949671 5.044163 16 C 1.734157 4.212767 7.180147 2.946757 4.274538 17 C 1.718465 6.312732 9.542353 4.991413 5.931339 18 C 2.540033 6.323713 8.796570 4.085671 5.333446 19 C 8.192887 11.534220 12.250007 7.963451 9.106185 20 C 3.986614 7.605358 9.491293 4.753993 6.024901 21 C 4.705210 8.676813 10.828240 6.063595 6.993360 22 C 6.079428 9.900296 11.621300 6.945270 7.892272 23 C 6.761656 10.172920 11.210317 6.748310 7.941774 24 C 6.292602 9.281457 9.924692 5.601992 7.102798 25 C 4.975587 7.967894 8.994085 4.472914 6.095883 26 C 5.262917 2.374748 3.622078 2.357030 2.981269 27 C 6.428711 3.623307 2.346590 2.643853 3.599022 28 C 7.598585 4.076004 1.343637 4.028227 4.600614 29 C 7.839988 3.615090 2.350487 4.941568 5.075982 30 C 6.918813 2.342551 3.607344 4.793814 4.656328 31 C 5.594975 1.355356 4.064570 3.683343 3.646879 32 H 8.051891 6.904985 6.651072 4.770894 3.124341 33 H 6.774418 3.368100 4.859937 4.238433 2.133846 34 H 4.139538 4.783930 5.734633 0.973454 3.216809 35 H 2.846542 2.273825 6.228483 3.356641 4.118211 36 H 2.454835 7.222909 10.621084 6.054076 6.856514 37 H 4.433100 8.678371 11.348393 6.563542 7.238655 38 H 6.778873 10.754264 12.659941 7.962184 8.729966 39 H 7.115260 9.728499 9.772162 5.791049 7.435802 40 H 4.914252 7.362851 8.002630 3.636368 5.620013 41 H 6.572549 4.511692 2.587931 2.244651 3.715158 42 H 8.874291 4.501552 2.594514 5.984736 6.037909 43 H 7.356543 2.554679 4.505875 5.763236 5.390860 44 H 4.133845 2.331839 6.137819 3.359711 2.076119 45 H 3.536086 3.864926 6.737811 2.713842 2.043653 46 H 4.210918 4.653890 5.519040 2.609269 5.163143 47 H 3.469668 4.388376 6.610968 3.934995 5.954094 48 H 4.613227 3.479322 4.914873 3.342467 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457735 6.418045 0.000000 9 N 9.114850 11.203542 7.625497 0.000000 10 C 1.319911 1.359459 5.741818 9.892486 0.000000 11 C 2.203864 1.320521 5.641913 11.270477 2.087289 12 C 2.435438 3.601307 3.344721 9.965385 3.472420 13 C 3.303306 4.372492 2.957972 9.973675 4.272758 14 C 4.627371 5.866905 2.475137 10.038999 5.723433 15 C 5.746356 6.874846 3.182906 10.375891 6.757494 16 C 4.744597 6.429257 1.302479 8.885834 6.003432 17 C 6.063117 8.059993 2.305037 7.760480 7.381443 18 C 5.260524 7.368927 1.379567 6.862785 6.565676 19 C 8.190554 10.336673 6.483220 1.159634 9.053846 20 C 5.623835 7.852335 2.463277 5.388114 6.850047 21 C 6.506150 8.760139 3.726222 4.831173 7.694542 22 C 7.214871 9.469860 4.871029 3.508441 8.295372 23 C 7.143185 9.353006 5.080212 2.595389 8.126991 24 C 6.345995 8.504674 4.247561 3.510249 7.326857 25 C 5.535522 7.715277 2.868344 4.833077 6.648044 26 C 4.006491 4.281182 4.423666 11.317541 4.601617 27 C 4.350197 4.329981 5.192402 11.495539 4.677910 28 C 5.415353 4.865877 6.543590 12.811313 5.495188 29 C 6.108835 5.333364 7.212181 13.893680 6.176448 30 C 5.870051 5.289920 6.683888 13.756037 6.118635 31 C 4.887220 4.783459 5.352540 12.532887 5.380509 32 H 2.098875 2.150930 6.372601 9.604295 1.080692 33 H 3.231962 2.147882 6.119675 12.209834 3.147005 34 H 3.242365 4.981877 1.940931 8.135432 4.357401 35 H 5.105779 6.107528 3.316850 10.932712 6.143377 36 H 6.933321 8.957753 3.347534 7.717315 8.240879 37 H 6.868935 9.080724 4.065237 5.634845 8.084211 38 H 8.032322 10.272211 5.828226 3.489524 9.082979 39 H 6.610633 8.651933 4.887953 3.492839 7.467586 40 H 5.150366 7.212403 2.524451 5.647085 6.232794 41 H 4.139032 4.397015 4.943534 10.696281 4.476665 42 H 7.045743 6.041372 8.287062 14.896855 6.985853 43 H 6.668357 5.972391 7.441549 14.663985 6.893674 44 H 3.259715 3.972870 4.039770 10.880185 4.124338 45 H 2.514038 4.193958 2.734319 9.117746 3.749467 46 H 5.639130 6.896828 3.003291 9.652994 6.632609 47 H 6.652388 7.873254 3.486007 10.573374 7.727694 48 H 6.077907 6.861593 4.185707 11.333299 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836563 3.921454 2.559725 1.535478 0.000000 16 C 5.440343 2.967209 2.521453 1.506360 2.487618 17 C 7.216851 4.772956 4.810980 3.917131 4.685166 18 C 6.660096 4.353707 4.258092 3.669365 4.360600 19 C 10.316034 8.894106 8.894557 8.911582 9.277899 20 C 7.360505 5.317574 5.263889 4.932122 5.495777 21 C 8.329487 6.337104 6.494171 6.138175 6.787865 22 C 9.198816 7.409537 7.556970 7.334835 7.902971 23 C 9.201022 7.604552 7.592216 7.529713 7.943124 24 C 8.332471 6.780509 6.574047 6.590289 6.879192 25 C 7.369322 5.594504 5.325807 5.230664 5.568217 26 C 3.217585 2.512080 1.526222 2.538033 3.004596 27 C 3.594281 3.566209 2.532647 3.629439 3.683475 28 C 4.229621 4.701101 3.806255 4.779597 4.687586 29 C 4.541543 5.062634 4.350429 5.133935 5.129487 30 C 4.243713 4.382537 3.848957 4.427865 4.662692 31 C 3.587120 3.107755 2.563075 3.125043 3.627841 32 H 3.130626 4.458665 5.201508 6.632112 7.611720 33 H 1.080525 2.857291 3.530638 4.814853 5.834483 34 H 4.346097 2.647229 1.924677 2.497891 3.087360 35 H 4.881456 2.752517 2.166794 1.092306 2.155049 36 H 8.141568 5.731092 5.870007 4.953893 5.685168 37 H 8.568724 6.484831 6.781990 6.303488 7.067951 38 H 10.027180 8.261944 8.513434 8.264615 8.883905 39 H 8.584761 7.244497 6.919462 7.065961 7.216375 40 H 6.835281 5.128265 4.622238 4.608495 4.788860 41 H 3.891033 3.804668 2.724043 3.871316 3.833891 42 H 5.365181 6.107081 5.433258 6.185854 6.097884 43 H 4.904052 5.065638 4.698152 5.102206 5.376028 44 H 2.740756 1.090564 2.189779 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759273 4.195805 46 H 6.011858 4.217486 2.779039 2.168628 1.091927 47 H 6.795798 4.716811 3.511151 2.172376 1.092462 48 H 5.800217 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400000 22 C 5.973017 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750797 10.267264 6.753484 27 C 4.883229 7.243200 6.559687 10.510807 7.371004 28 C 6.139045 8.536735 7.913700 11.847680 8.752717 29 C 6.585595 8.990659 8.553622 12.890557 9.543811 30 C 5.873351 8.211420 7.955667 12.701672 9.082105 31 C 4.526569 6.845381 6.597950 11.457347 7.748650 32 H 6.796875 7.995159 7.091409 8.860787 7.165885 33 H 5.699443 7.612939 7.191129 11.224680 8.043343 34 H 2.465331 4.208092 3.188218 7.078557 3.782465 35 H 2.119892 4.265964 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822890 2.753926 2.728914 4.585233 2.160665 38 H 6.860233 5.078122 4.649192 2.674221 3.403876 39 H 6.179576 5.875423 4.633396 2.675618 3.403750 40 H 3.776944 4.022119 2.685671 4.594856 2.150317 41 H 4.905702 7.147538 6.289742 9.754628 6.914170 42 H 7.651006 10.058591 9.631643 13.909761 10.615942 43 H 6.516165 8.768621 8.653595 13.591657 9.855012 44 H 3.360065 5.098155 4.953634 9.792522 6.061717 45 H 2.574936 3.925586 3.505192 8.033369 4.421375 46 H 2.772041 4.808920 4.204785 8.592088 5.104842 47 H 2.697994 4.502230 4.416595 9.465949 5.610551 48 H 3.440249 5.717166 5.413433 10.251433 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008931 9.046835 9.004996 7.912175 6.708803 27 C 8.684989 9.588925 9.348333 8.143251 7.066459 28 C 10.068212 10.972502 10.709575 9.484595 8.431901 29 C 10.821541 11.825496 11.689686 10.520371 9.386275 30 C 10.294519 11.398758 11.425343 10.350093 9.126754 31 C 8.937426 10.065863 10.152133 9.127178 7.871697 32 H 7.919839 8.351846 8.078722 7.333168 6.846639 33 H 9.042432 9.998593 10.057688 9.169808 8.123776 34 H 5.100133 5.985504 5.825318 4.715986 3.535714 35 H 6.793241 8.061649 8.386872 7.535407 6.162838 36 H 2.942328 4.261379 5.271729 5.279892 4.280023 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035972 8.663390 7.405613 6.430590 42 H 11.899694 12.892587 12.728954 11.540100 10.427801 43 H 11.020169 12.176568 12.286722 11.258012 10.001995 44 H 6.998790 8.151594 8.473063 7.720522 6.495911 45 H 5.339574 6.428679 6.726398 6.025625 4.851425 46 H 6.463737 7.450396 7.320611 6.160151 4.928925 47 H 6.816358 7.972990 8.115187 7.141703 5.825881 48 H 7.845057 8.947104 8.939457 7.825694 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574481 5.511305 6.296723 7.067107 7.117526 33 H 3.037154 3.513560 3.888572 3.882817 3.446256 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053578 4.097526 36 H 7.296587 8.318243 9.606651 10.029990 9.206144 37 H 8.305445 9.122013 10.490547 11.129245 10.477950 38 H 10.017946 10.604734 11.989071 12.811815 12.339368 39 H 8.140781 8.187768 9.476527 10.605321 10.576461 40 H 5.904456 6.147502 7.491438 8.494950 8.326479 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920862 4.979268 4.051855 45 H 3.461145 4.469734 5.690342 6.120150 5.428713 46 H 3.332327 3.678979 4.773067 5.479261 5.251507 47 H 4.011558 4.744175 5.669408 5.993678 5.430010 48 H 2.669589 3.206081 3.958829 4.274840 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419455 0.000000 33 H 2.988453 4.161548 0.000000 34 H 4.435701 4.992933 4.912385 0.000000 35 H 2.821875 7.126038 4.730016 3.499228 0.000000 36 H 7.842615 8.806695 8.543740 5.247741 5.211171 37 H 9.099061 8.376321 9.216708 5.630107 6.805304 38 H 10.992030 9.096537 10.831966 7.005977 8.928820 39 H 9.429574 7.383555 9.447028 5.001416 8.073496 40 H 7.129136 6.497536 7.548203 2.760980 5.623677 41 H 3.366816 5.165703 4.088598 3.167176 4.521378 42 H 3.386801 7.828398 4.644965 6.929807 6.061192 43 H 2.135332 7.911380 3.972708 6.557250 4.570008 44 H 2.816146 5.159379 2.707785 3.629712 2.568561 45 H 4.111730 4.597305 3.801684 2.534806 3.068143 46 H 4.260628 7.379382 6.166125 2.657939 3.061181 47 H 4.436046 8.580400 6.760006 3.902090 2.514659 48 H 3.080709 7.836360 5.637050 3.751638 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727218 2.458531 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745894 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795568 10.074073 7.347587 5.466953 42 H 11.093998 12.212346 13.883344 11.584468 9.516851 43 H 9.714079 11.119689 13.085285 11.536956 9.243458 44 H 5.988525 7.000842 8.948014 8.245533 6.077311 45 H 4.831411 5.443072 7.240842 6.601210 4.560228 46 H 5.819990 6.901557 8.477862 6.381177 4.040662 47 H 5.394383 7.007797 8.907644 7.552415 5.154206 48 H 6.715051 8.126553 9.938010 8.087105 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976006 4.531984 0.000000 45 H 4.538886 7.175203 6.084287 1.772636 0.000000 46 H 3.518182 6.439752 6.086299 4.761946 4.406861 47 H 4.912607 6.913856 6.011028 4.912792 4.850451 48 H 3.563289 5.176659 4.579752 4.426502 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514204526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089672322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2210 1159. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000029 0.000001180 0.000000690 2 9 0.000000333 0.000001519 0.000001033 3 9 -0.000000974 0.000000207 -0.000000280 4 8 -0.000000309 -0.000000084 -0.000000277 5 7 0.000001110 -0.000000262 0.000000375 6 7 0.000001070 -0.000000904 -0.000000130 7 7 0.000001495 -0.000000723 0.000000185 8 7 -0.000000241 0.000000138 0.000000074 9 7 -0.000000153 -0.000002876 -0.000001576 10 6 0.000001363 -0.000001225 0.000000110 11 6 0.000001122 -0.000000284 0.000000437 12 6 0.000000758 0.000000375 0.000000500 13 6 0.000000003 0.000000428 0.000000255 14 6 -0.000000345 0.000000981 0.000000298 15 6 -0.000001096 0.000001082 0.000000084 16 6 -0.000000248 0.000000669 0.000000338 17 6 0.000000076 0.000000535 0.000000391 18 6 0.000000011 0.000000056 -0.000000094 19 6 -0.000000243 -0.000002185 -0.000001531 20 6 -0.000000108 -0.000000573 -0.000000408 21 6 0.000000182 -0.000000732 -0.000000344 22 6 0.000000201 -0.000001320 -0.000000605 23 6 -0.000000156 -0.000001750 -0.000001067 24 6 -0.000000473 -0.000001543 -0.000001083 25 6 -0.000000529 -0.000000875 -0.000000762 26 6 -0.000000230 0.000000637 0.000000299 27 6 -0.000000534 0.000000366 -0.000000046 28 6 -0.000000542 0.000000563 -0.000000032 29 6 -0.000000426 0.000001049 0.000000461 30 6 -0.000000089 0.000001394 0.000000718 31 6 0.000000038 0.000001177 0.000000749 32 1 0.000001553 -0.000001676 -0.000000221 33 1 0.000001213 0.000000193 0.000000689 34 1 -0.000000281 -0.000000245 -0.000000237 35 1 -0.000000128 0.000001362 0.000000698 36 1 0.000000198 0.000000635 0.000000454 37 1 0.000000491 -0.000000440 -0.000000004 38 1 0.000000423 -0.000001472 -0.000000613 39 1 -0.000000739 -0.000001825 -0.000001409 40 1 -0.000000688 -0.000000789 -0.000000772 41 1 -0.000000630 -0.000000100 -0.000000343 42 1 -0.000000504 0.000001221 0.000000452 43 1 0.000000076 0.000001816 0.000001072 44 1 0.000000961 0.000000668 0.000000846 45 1 0.000000823 0.000000070 0.000000402 46 1 -0.000001324 0.000000726 -0.000000203 47 1 -0.000001323 0.000001482 0.000000235 48 1 -0.000001219 0.000001353 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000154 RMS 0.000000039 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 49 50 51 52 53 54 55 57 59 60 61 62 63 64 65 67 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= -6.40D-10 DEPred=-5.24D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00002 0.00161 0.00216 0.00398 0.00464 Eigenvalues --- 0.00717 0.00761 0.01082 0.01436 0.01587 Eigenvalues --- 0.01619 0.01805 0.01882 0.01909 0.01976 Eigenvalues --- 0.02003 0.02053 0.02125 0.02141 0.02159 Eigenvalues --- 0.02191 0.02224 0.02233 0.02279 0.02297 Eigenvalues --- 0.02342 0.02392 0.02565 0.02670 0.02744 Eigenvalues --- 0.02833 0.03099 0.03323 0.04282 0.04438 Eigenvalues --- 0.04705 0.04990 0.05116 0.05201 0.05414 Eigenvalues --- 0.05576 0.05760 0.06034 0.06802 0.07059 Eigenvalues --- 0.07701 0.08295 0.09042 0.09446 0.11941 Eigenvalues --- 0.12960 0.13853 0.14143 0.14467 0.14825 Eigenvalues --- 0.15277 0.15605 0.15677 0.15794 0.15872 Eigenvalues --- 0.15991 0.16042 0.16053 0.16397 0.16944 Eigenvalues --- 0.17543 0.18139 0.19316 0.19660 0.20621 Eigenvalues --- 0.21381 0.21721 0.21938 0.22239 0.22314 Eigenvalues --- 0.22828 0.23070 0.23643 0.24178 0.24423 Eigenvalues --- 0.24920 0.25150 0.25925 0.26790 0.27924 Eigenvalues --- 0.28514 0.29021 0.29806 0.30073 0.31017 Eigenvalues --- 0.31371 0.32388 0.33715 0.34232 0.34370 Eigenvalues --- 0.34504 0.34663 0.34774 0.35111 0.35209 Eigenvalues --- 0.35413 0.35477 0.35493 0.35559 0.35631 Eigenvalues --- 0.35696 0.35886 0.35977 0.36323 0.36732 Eigenvalues --- 0.36885 0.38360 0.39017 0.39259 0.41606 Eigenvalues --- 0.42889 0.43254 0.43677 0.44611 0.45121 Eigenvalues --- 0.45855 0.46257 0.47015 0.47185 0.47877 Eigenvalues --- 0.48258 0.48559 0.48989 0.49328 0.52171 Eigenvalues --- 0.52906 0.53842 0.54876 0.55599 0.60444 Eigenvalues --- 0.62725 0.65307 1.25326 Eigenvalue 1 is 2.01D-05 Eigenvector: D76 D67 D65 D63 D75 1 -0.26934 0.26634 0.26340 0.26315 -0.25631 D74 D73 D52 D50 D68 1 -0.24255 -0.22953 0.17238 0.16398 0.15481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-1.05707974D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.30015 0.02860 0.04983 -0.39206 0.01348 Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06415 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00001 2.11053 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00001 0.00001 1.86862 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92728 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00001 0.00001 2.24635 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 A85 3.14273 0.00000 0.00000 0.00001 0.00001 3.14274 D1 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D2 3.12823 0.00000 0.00000 0.00001 0.00001 3.12825 D3 0.00821 0.00000 0.00000 0.00001 0.00001 0.00822 D4 -3.11211 0.00000 0.00000 0.00000 -0.00001 -3.11211 D5 1.24440 0.00000 0.00000 0.00002 0.00002 1.24442 D6 -0.87052 0.00000 0.00000 0.00002 0.00002 -0.87050 D7 -2.97054 0.00000 0.00000 0.00002 0.00002 -2.97053 D8 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D9 3.08520 0.00000 0.00000 0.00002 0.00002 3.08521 D10 -0.00701 0.00000 0.00000 0.00001 0.00001 -0.00700 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 -0.00001 -0.00001 -3.07974 D13 0.06793 0.00000 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3.10727 D107 -3.13277 0.00000 0.00000 0.00002 0.00002 -3.13276 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00002 -0.00002 3.13201 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 -0.00002 -0.00001 -0.00869 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000042 0.000004 NO Predicted change in Energy=-1.291261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991734 7.926043 6.672925 2 9 0 -2.016744 10.808331 2.836402 3 9 0 2.401890 9.484333 -0.008793 4 8 0 1.073548 8.395154 4.459984 5 7 0 1.118798 11.162731 5.088415 6 7 0 2.141162 10.899720 5.933343 7 7 0 2.716565 12.529691 4.474649 8 7 0 -0.509365 7.358181 6.484858 9 7 0 3.786657 4.284781 11.984548 10 6 0 3.070457 11.743940 5.526071 11 6 0 1.482658 12.129640 4.227267 12 6 0 -0.105861 10.394579 5.141445 13 6 0 -0.065416 9.168541 4.188088 14 6 0 -1.363904 8.315525 4.368361 15 6 0 -1.368315 7.099374 3.430997 16 6 0 -1.496640 7.856807 5.797026 17 6 0 -2.208027 7.237009 8.038266 18 6 0 -0.889384 7.009079 7.764281 19 6 0 2.996899 4.748003 11.272887 20 6 0 0.111142 6.432777 8.681750 21 6 0 -0.107161 6.404025 10.064328 22 6 0 0.833362 5.849587 10.917488 23 6 0 2.017863 5.320570 10.392519 24 6 0 2.251790 5.352503 9.013694 25 6 0 1.302024 5.905746 8.169094 26 6 0 0.056825 9.654361 2.746423 27 6 0 1.182340 9.332452 1.990235 28 6 0 1.304685 9.809527 0.695299 29 6 0 0.340857 10.608790 0.103130 30 6 0 -0.787643 10.936432 0.846316 31 6 0 -0.908128 10.458233 2.139699 32 1 0 4.035986 11.799327 6.008338 33 1 0 0.825640 12.505596 3.456219 34 1 0 0.919305 7.960230 5.317109 35 1 0 -2.220485 8.950629 4.131632 36 1 0 -2.756214 7.023546 8.943659 37 1 0 -1.010058 6.833096 10.484840 38 1 0 0.659218 5.832665 11.987179 39 1 0 3.171003 4.943603 8.610114 40 1 0 1.477349 5.927337 7.100019 41 1 0 1.958742 8.715633 2.422278 42 1 0 0.471890 10.964826 -0.911421 43 1 0 -1.573591 11.558372 0.434854 44 1 0 -0.944851 11.045748 4.893645 45 1 0 -0.215917 10.058783 6.173017 46 1 0 -0.485729 6.482511 3.612177 47 1 0 -2.261930 6.493576 3.598125 48 1 0 -1.360919 7.421066 2.387181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896642 0.000000 3 F 8.727245 5.419634 0.000000 4 O 4.652278 4.243742 4.787564 0.000000 5 N 5.466563 3.876698 5.517688 2.838390 0.000000 6 N 5.977990 5.185323 6.113941 3.095712 1.352148 7 N 7.655761 5.296333 5.429040 4.449057 2.190467 8 N 2.553427 5.242800 7.427209 2.771469 4.367559 9 N 9.349797 12.646135 13.145080 8.993063 10.098530 10 C 7.255465 5.830034 6.015607 4.042098 2.082863 11 C 6.608453 3.990761 5.078075 3.764029 1.344946 12 C 4.094798 3.022564 5.800200 2.419317 1.446603 13 C 4.035041 2.885073 4.878640 1.403315 2.487921 14 C 2.848252 2.997862 5.891248 2.440473 3.845631 15 C 3.718732 3.811871 5.633350 2.949671 5.044169 16 C 1.734157 4.212754 7.180174 2.946755 4.274550 17 C 1.718465 6.312711 9.542377 4.991406 5.931331 18 C 2.540030 6.323705 8.796593 4.085669 5.333469 19 C 8.192882 11.534230 12.250026 7.963456 9.106245 20 C 3.986610 7.605358 9.491315 4.753994 6.024940 21 C 4.705201 8.676828 10.828269 6.063608 6.993424 22 C 6.079419 9.900313 11.621328 6.945283 7.892342 23 C 6.761651 10.172928 11.210338 6.748316 7.941831 24 C 6.292602 9.281453 9.924707 5.601986 7.102833 25 C 4.975588 7.967883 8.994100 4.472902 6.095905 26 C 5.262910 2.374749 3.622079 2.357036 2.981258 27 C 6.428722 3.623307 2.346590 2.643865 3.598983 28 C 7.598601 4.076005 1.343636 4.028241 4.600563 29 C 7.839994 3.615090 2.350487 4.941578 5.075935 30 C 6.918803 2.342550 3.607344 4.793821 4.656301 31 C 5.594957 1.355357 4.064568 3.683349 3.646872 32 H 8.051885 6.904983 6.650965 4.770936 3.124339 33 H 6.774353 3.368090 4.859928 4.238483 2.133845 34 H 4.139521 4.783928 5.734647 0.973454 3.216848 35 H 2.846537 2.273805 6.228508 3.356638 4.118209 36 H 2.454833 7.222881 10.621107 6.054067 6.856492 37 H 4.433088 8.678394 11.348427 6.563561 7.238728 38 H 6.778862 10.754289 12.659973 7.962203 8.730049 39 H 7.115264 9.728489 9.772170 5.791036 7.435823 40 H 4.914258 7.362826 8.002637 3.636338 5.620005 41 H 6.572569 4.511692 2.587930 2.244665 3.715115 42 H 8.874300 4.501552 2.594513 5.984747 6.037855 43 H 7.356526 2.554677 4.505875 5.763242 5.390836 44 H 4.133779 2.331860 6.137800 3.359709 2.076119 45 H 3.536050 3.864944 6.737780 2.713828 2.043656 46 H 4.210942 4.653875 5.519121 2.609277 5.163163 47 H 3.469722 4.388331 6.611029 3.934999 5.954100 48 H 4.613259 3.479291 4.914926 3.342453 5.238867 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457798 6.418105 0.000000 9 N 9.114941 11.203669 7.625495 0.000000 10 C 1.319912 1.359460 5.741888 9.892619 0.000000 11 C 2.203866 1.320517 5.641958 11.270564 2.087286 12 C 2.435443 3.601306 3.344740 9.965408 3.472421 13 C 3.303314 4.372513 2.957980 9.973683 4.272772 14 C 4.627388 5.866917 2.475137 10.038997 5.723450 15 C 5.746372 6.874867 3.182899 10.375881 6.757516 16 C 4.744629 6.429278 1.302479 8.885832 6.003465 17 C 6.063134 8.059991 2.305040 7.760478 7.381459 18 C 5.260574 7.368969 1.379569 6.862784 6.565732 19 C 8.190643 10.336793 6.483220 1.159635 9.053974 20 C 5.623905 7.852406 2.463278 5.388113 6.850132 21 C 6.506249 8.760235 3.726230 4.831175 7.694656 22 C 7.214977 9.469974 4.871035 3.508445 8.295503 23 C 7.143274 9.353116 5.080212 2.595389 8.127112 24 C 6.346055 8.504762 4.247556 3.510245 7.326950 25 C 5.535568 7.715342 2.868336 4.833075 6.648116 26 C 4.006475 4.281180 4.423676 11.317552 4.601605 27 C 4.350145 4.329953 5.192422 11.495553 4.677863 28 C 5.415285 4.865817 6.543613 12.811328 5.495112 29 C 6.108774 5.333294 7.212197 13.893693 6.176372 30 C 5.870016 5.289873 6.683897 13.756049 6.118588 31 C 4.887209 4.783443 5.352545 12.532899 5.380492 32 H 2.098874 2.150931 6.372681 9.604459 1.080692 33 H 3.231962 2.147878 6.119704 12.209906 3.147001 34 H 3.242418 4.981952 1.940928 8.135439 4.357474 35 H 5.105789 6.107520 3.316849 10.932710 6.143379 36 H 6.933327 8.957734 3.347538 7.717317 8.240881 37 H 6.869043 9.080821 4.065251 5.634847 8.084330 38 H 8.032443 10.272338 5.828235 3.489531 9.083125 39 H 6.610674 8.652012 4.887945 3.492833 7.467665 40 H 5.150376 7.212440 2.524435 5.647080 6.232830 41 H 4.138972 4.396994 4.943560 10.696295 4.476616 42 H 7.045672 6.041284 8.287080 14.896868 6.985762 43 H 6.668327 5.972339 7.441554 14.663996 6.893628 44 H 3.259720 3.972859 4.039772 10.880200 4.124334 45 H 2.514049 4.193959 2.734338 9.117762 3.749473 46 H 5.639158 6.896878 3.003274 9.652973 6.632653 47 H 6.652411 7.873271 3.486009 10.573376 7.727720 48 H 6.077900 6.861592 4.185697 11.333282 6.940963 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341583 1.553608 0.000000 14 C 4.761333 2.550058 1.564035 0.000000 15 C 5.836580 3.921453 2.559723 1.535478 0.000000 16 C 5.440354 2.967210 2.521453 1.506361 2.487622 17 C 7.216834 4.772936 4.810974 3.917134 4.685188 18 C 6.660120 4.353710 4.258093 3.669365 4.360605 19 C 10.316116 8.894128 8.894566 8.911582 9.277892 20 C 7.360552 5.317586 5.263894 4.932122 5.495776 21 C 8.329554 6.337136 6.494189 6.138182 6.787864 22 C 9.198897 7.409572 7.556989 7.334841 7.902968 23 C 9.201098 7.604573 7.592226 7.529713 7.943119 24 C 8.332528 6.780513 6.574044 6.590285 6.879187 25 C 7.369361 5.594499 5.325799 5.230658 5.568216 26 C 3.217593 2.512075 1.526225 2.538038 3.004600 27 C 3.594268 3.566188 2.532650 3.629461 3.683514 28 C 4.229585 4.701078 3.806259 4.779623 4.687633 29 C 4.541498 5.062614 4.350432 5.133953 5.129519 30 C 4.243683 4.382530 3.848960 4.427870 4.662700 31 C 3.587115 3.107759 2.563077 3.125039 3.627831 32 H 3.130624 4.458667 5.201523 6.632135 7.611748 33 H 1.080524 2.857285 3.530659 4.814853 5.834493 34 H 4.346159 2.647239 1.924677 2.497880 3.087345 35 H 4.881446 2.752517 2.166793 1.092304 2.155047 36 H 8.141534 5.731062 5.869996 4.953896 5.685196 37 H 8.568794 6.484875 6.782016 6.303501 7.067953 38 H 10.027271 8.261989 8.513459 8.264623 8.883901 39 H 8.584811 7.244490 6.919453 7.065954 7.216371 40 H 6.835297 5.128236 4.622214 4.608483 4.788862 41 H 3.891026 3.804643 2.724045 3.871344 3.833942 42 H 5.365124 6.107059 5.433261 6.185874 6.097923 43 H 4.904018 5.065634 4.698153 5.102205 5.376027 44 H 2.740744 1.090565 2.189777 2.811698 4.229956 45 H 3.310521 1.090418 2.180625 2.759276 4.195806 46 H 6.011900 4.217492 2.779045 2.168628 1.091928 47 H 6.795806 4.716810 3.511149 2.172375 1.092461 48 H 5.800216 4.242985 2.824050 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614316 5.703155 0.000000 20 C 3.596451 2.537598 1.474763 4.228480 0.000000 21 C 4.717107 3.035198 2.503634 3.719974 1.400001 22 C 5.973021 4.411905 3.775578 2.453709 2.420792 23 C 6.316865 5.203209 4.267410 1.435755 2.792726 24 C 5.537979 4.938905 3.764605 2.454498 2.420651 25 C 4.155222 3.756306 2.486662 3.721088 1.399564 26 C 3.866604 6.243136 5.750802 10.267277 6.753493 27 C 4.883248 7.243214 6.559704 10.510824 7.371022 28 C 6.139067 8.536753 7.913719 11.847699 8.752736 29 C 6.585610 8.990668 8.553634 12.890572 9.543824 30 C 5.873354 8.211417 7.955671 12.701685 9.082112 31 C 4.526566 6.845372 6.597950 11.457359 7.748654 32 H 6.796915 7.995189 7.091480 8.860945 7.165988 33 H 5.699438 7.612904 7.191134 11.224746 8.043371 34 H 2.465321 4.208082 3.188212 7.078565 3.782467 35 H 2.119890 4.265962 4.328693 9.791867 5.699090 36 H 3.490294 1.079728 2.208211 6.610726 2.939274 37 H 4.822899 2.753906 2.728915 4.585230 2.160666 38 H 6.860238 5.078108 4.649192 2.674221 3.403877 39 H 6.179572 5.875430 4.633397 2.675618 3.403751 40 H 3.776937 4.022132 2.685672 4.594855 2.150318 41 H 4.905728 7.147560 6.289765 9.754647 6.914192 42 H 7.651023 10.058602 9.631656 13.909777 10.615957 43 H 6.516163 8.768612 8.653594 13.591668 9.855016 44 H 3.360046 5.098112 4.953618 9.792534 6.061713 45 H 2.574940 3.925565 3.505192 8.033383 4.421383 46 H 2.772039 4.808934 4.204781 8.592071 5.104832 47 H 2.698006 4.502272 4.416614 9.465954 5.610563 48 H 3.440252 5.717188 5.413435 10.251420 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788222 2.425585 1.398892 0.000000 25 C 2.413710 2.788632 2.408002 1.386175 0.000000 26 C 8.008952 9.046857 9.005009 7.912176 6.708800 27 C 8.685015 9.588951 9.348351 8.143260 7.066466 28 C 10.068240 10.972530 10.709595 9.484606 8.431911 29 C 10.821564 11.825520 11.689702 10.520379 9.386280 30 C 10.294538 11.398779 11.425356 10.350096 9.126752 31 C 8.937444 10.065882 10.152144 9.127177 7.871691 32 H 7.919975 8.352003 8.078870 7.333284 6.846730 33 H 9.042478 9.998653 10.057746 9.169852 8.123802 34 H 5.100147 5.985520 5.825326 4.715983 3.535704 35 H 6.793247 8.061655 8.386872 7.535401 6.162830 36 H 2.942309 4.261365 5.271729 5.279904 4.280037 37 H 1.084507 2.133699 3.385936 3.872477 3.401232 38 H 2.147357 1.083905 2.156641 3.407118 3.872507 39 H 3.872200 3.407250 2.156108 1.083988 2.147860 40 H 3.394854 3.872188 3.391295 2.142976 1.083572 41 H 8.246964 9.036000 8.663411 7.405625 6.430602 42 H 11.899717 12.892611 12.728971 11.540109 10.427807 43 H 11.020185 12.176586 12.286732 11.258012 10.001990 44 H 6.998806 8.151614 8.473072 7.720515 6.495894 45 H 5.339606 6.428711 6.726413 6.025620 4.851411 46 H 6.463724 7.450381 7.320595 6.160139 4.928916 47 H 6.816365 7.972994 8.115193 7.141716 5.825897 48 H 7.845054 8.947098 8.939446 7.825682 6.543545 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405896 1.385434 0.000000 29 C 2.824643 2.428641 1.385081 0.000000 30 C 2.442793 2.786061 2.381293 1.390391 0.000000 31 C 1.394797 2.379028 2.720965 2.393793 1.384207 32 H 5.574468 5.511254 6.296641 7.067025 7.117476 33 H 3.037175 3.513572 3.888566 3.882794 3.446238 34 H 3.197245 3.608361 4.992949 5.876653 5.635552 35 H 2.756843 4.038637 4.997290 5.053593 4.097530 36 H 7.296583 8.318255 9.606666 10.029994 9.206135 37 H 8.305473 9.122045 10.490581 11.129274 10.477976 38 H 10.017974 10.604766 11.989103 12.811844 12.339395 39 H 8.140775 8.187770 9.476532 10.605322 10.576457 40 H 5.904438 6.147498 7.491438 8.494943 8.326465 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907610 3.404260 2.147047 1.083164 2.162607 43 H 3.409818 3.868989 3.377982 2.162604 1.083431 44 H 2.747704 3.986240 4.920849 4.979258 4.051856 45 H 3.461140 4.469714 5.690320 6.120133 5.428709 46 H 3.332345 3.679037 4.773132 5.479309 5.251528 47 H 4.011556 4.744210 5.669451 5.993703 5.430004 48 H 2.669580 3.206108 3.958870 4.274870 3.880812 31 32 33 34 35 31 C 0.000000 32 H 6.419436 0.000000 33 H 2.988456 4.161544 0.000000 34 H 4.435703 4.993011 4.912437 0.000000 35 H 2.821870 7.126046 4.729995 3.499218 0.000000 36 H 7.842600 8.806712 8.543685 5.247732 5.211167 37 H 9.099088 8.376460 9.216755 5.630126 6.805316 38 H 10.992057 9.096711 10.832035 7.005998 8.928829 39 H 9.429566 7.383657 9.447069 5.001406 8.073487 40 H 7.129115 6.497588 7.548211 2.760948 5.623663 41 H 3.366815 5.165650 4.088615 3.167193 4.521399 42 H 3.386801 7.828297 4.644931 6.929817 6.061209 43 H 2.135331 7.911329 3.972680 6.557253 4.570007 44 H 2.816157 5.159376 2.707765 3.629714 2.568546 45 H 4.111735 4.597314 3.801675 2.534804 3.068150 46 H 4.260631 7.379432 6.166163 2.657926 3.061179 47 H 4.436023 8.580435 6.760001 3.902082 2.514649 48 H 3.080690 7.836359 5.637049 3.751613 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336786 0.000000 38 H 4.727196 2.458529 0.000000 39 H 6.290414 4.956416 4.301635 0.000000 40 H 4.745918 4.297047 4.956071 2.473173 0.000000 41 H 8.223283 8.795603 10.074105 7.347592 5.466955 42 H 11.094005 12.212376 13.883373 11.584471 9.516848 43 H 9.714062 11.119713 13.085310 11.536949 9.243441 44 H 5.988469 7.000868 8.948044 8.245518 6.077275 45 H 4.831380 5.443118 7.240885 6.601192 4.560189 46 H 5.820011 6.901546 8.477846 6.381168 4.040660 47 H 5.394435 7.007804 8.907645 7.552431 5.154231 48 H 6.715078 8.126555 9.938005 8.087091 5.700687 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950594 2.519672 0.000000 44 H 4.468550 5.975993 4.531987 0.000000 45 H 4.538858 7.175183 6.084287 1.772636 0.000000 46 H 3.518256 6.439807 6.086311 4.761942 4.406860 47 H 4.912660 6.913889 6.011010 4.912774 4.850457 48 H 3.563325 5.176698 4.579749 4.426487 4.754064 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322662 0.0729772 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5501124328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5076592000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000039 0.000007 -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 7.11D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3652 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3043 2472. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000867 0.000000906 -0.000000404 2 9 0.000000662 0.000000878 0.000000498 3 9 -0.000000068 0.000000123 -0.000000847 4 8 0.000000460 -0.000000129 -0.000001806 5 7 -0.000000596 0.000000471 0.000000247 6 7 0.000001468 0.000000361 -0.000001920 7 7 0.000003819 -0.000000573 0.000002630 8 7 -0.000001497 -0.000000130 0.000001049 9 7 -0.000001393 -0.000001765 -0.000002299 10 6 0.000002462 -0.000001403 0.000000729 11 6 -0.000000732 -0.000003094 0.000000113 12 6 -0.000000066 -0.000000290 0.000000752 13 6 -0.000000110 0.000002077 -0.000000107 14 6 -0.000000024 0.000000005 0.000000264 15 6 -0.000000582 0.000001488 0.000000650 16 6 0.000000485 0.000001436 0.000000957 17 6 0.000000294 0.000001411 -0.000000768 18 6 0.000000742 0.000000001 -0.000000129 19 6 0.000001436 -0.000004028 -0.000000894 20 6 0.000000533 -0.000000734 0.000000041 21 6 0.000000265 -0.000000742 -0.000000997 22 6 0.000001485 -0.000001822 -0.000001411 23 6 -0.000001008 -0.000000851 -0.000000896 24 6 -0.000000665 -0.000001173 -0.000000324 25 6 -0.000000501 -0.000001200 -0.000000215 26 6 0.000000304 0.000000123 0.000001043 27 6 -0.000000011 -0.000000022 -0.000000343 28 6 -0.000001965 0.000000458 0.000001797 29 6 -0.000000118 0.000000667 -0.000000364 30 6 0.000000137 0.000001336 0.000000860 31 6 -0.000000556 0.000002584 0.000001941 32 1 0.000001482 -0.000001665 -0.000000552 33 1 0.000000365 0.000000514 -0.000000246 34 1 -0.000000254 -0.000000257 0.000000082 35 1 -0.000000945 0.000002099 0.000000391 36 1 0.000000379 0.000000337 0.000000345 37 1 0.000000243 -0.000000406 -0.000000022 38 1 0.000000484 -0.000001370 -0.000000561 39 1 -0.000001007 -0.000001843 -0.000001365 40 1 -0.000000883 -0.000000944 -0.000000946 41 1 -0.000000801 -0.000000211 -0.000000322 42 1 -0.000000700 0.000001179 0.000000477 43 1 0.000000008 0.000001952 0.000001007 44 1 0.000001219 0.000000869 0.000000875 45 1 0.000001018 0.000000339 0.000000865 46 1 -0.000001502 0.000000769 -0.000000367 47 1 -0.000001631 0.000001114 0.000000294 48 1 -0.000001270 0.000001154 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004028 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003335 RMS 0.000000499 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= 2.74D-10 DEPred=-1.29D-11 R=-2.12D+01 Trust test=-2.12D+01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00179 0.00236 0.00354 0.00441 0.00584 Eigenvalues --- 0.00794 0.00834 0.00990 0.01435 0.01535 Eigenvalues --- 0.01616 0.01835 0.01896 0.01922 0.01975 Eigenvalues --- 0.02018 0.02117 0.02139 0.02145 0.02163 Eigenvalues --- 0.02191 0.02220 0.02236 0.02276 0.02293 Eigenvalues --- 0.02328 0.02346 0.02449 0.02630 0.02651 Eigenvalues --- 0.02833 0.03216 0.03555 0.04505 0.04760 Eigenvalues --- 0.04889 0.05059 0.05205 0.05444 0.05576 Eigenvalues --- 0.05638 0.05829 0.06089 0.06688 0.07102 Eigenvalues --- 0.07698 0.07936 0.08828 0.09444 0.12360 Eigenvalues --- 0.12870 0.14223 0.14290 0.14587 0.14794 Eigenvalues --- 0.15365 0.15576 0.15758 0.15846 0.15873 Eigenvalues --- 0.16013 0.16050 0.16097 0.16435 0.17259 Eigenvalues --- 0.17857 0.18189 0.19462 0.19745 0.20563 Eigenvalues --- 0.21588 0.21641 0.22063 0.22274 0.22333 Eigenvalues --- 0.22702 0.23511 0.23694 0.24220 0.24760 Eigenvalues --- 0.24929 0.25396 0.26546 0.27463 0.28077 Eigenvalues --- 0.28745 0.29426 0.30057 0.30502 0.31361 Eigenvalues --- 0.31506 0.33314 0.33708 0.34184 0.34425 Eigenvalues --- 0.34558 0.34768 0.34897 0.35240 0.35416 Eigenvalues --- 0.35449 0.35499 0.35572 0.35613 0.35720 Eigenvalues --- 0.35764 0.35900 0.36173 0.36294 0.36853 Eigenvalues --- 0.37977 0.38326 0.38929 0.40039 0.41597 Eigenvalues --- 0.42653 0.43198 0.43717 0.44715 0.45161 Eigenvalues --- 0.45819 0.46116 0.46845 0.47164 0.47688 Eigenvalues --- 0.48278 0.48464 0.49321 0.49923 0.51780 Eigenvalues --- 0.52302 0.53334 0.54008 0.55563 0.60625 Eigenvalues --- 0.62760 0.65673 1.26452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-1.27425596D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03895 0.47187 0.02369 0.17386 0.29164 Iteration 1 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00001 0.00000 0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06415 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00001 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 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0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.205373D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925966 6.672885 2 9 0 -2.016731 10.808381 2.836417 3 9 0 2.401843 9.484268 -0.008818 4 8 0 1.073548 8.395177 4.459979 5 7 0 1.118796 11.162728 5.088447 6 7 0 2.141139 10.899698 5.933394 7 7 0 2.716612 12.529639 4.474702 8 7 0 -0.509361 7.358207 6.484856 9 7 0 3.786673 4.284843 11.984558 10 6 0 3.070464 11.743890 5.526136 11 6 0 1.482698 12.129613 4.227294 12 6 0 -0.105873 10.394591 5.141456 13 6 0 -0.065421 9.168561 4.188090 14 6 0 -1.363906 8.315538 4.368355 15 6 0 -1.368311 7.099391 3.430986 16 6 0 -1.496642 7.856809 5.797015 17 6 0 -2.208043 7.236945 8.038229 18 6 0 -0.889387 7.009069 7.764265 19 6 0 2.996918 4.748048 11.272885 20 6 0 0.111145 6.432784 8.681739 21 6 0 -0.107151 6.404050 10.064317 22 6 0 0.833379 5.849627 10.917481 23 6 0 2.017878 5.320606 10.392514 24 6 0 2.251797 5.352520 9.013688 25 6 0 1.302026 5.905747 8.169085 26 6 0 0.056820 9.654381 2.746427 27 6 0 1.182318 9.332438 1.990229 28 6 0 1.304654 9.809495 0.695287 29 6 0 0.340835 10.608770 0.103119 30 6 0 -0.787647 10.936448 0.846318 31 6 0 -0.908124 10.458268 2.139709 32 1 0 4.035986 11.799255 6.008419 33 1 0 0.825705 12.505579 3.456226 34 1 0 0.919315 7.960263 5.317111 35 1 0 -2.220489 8.950642 4.131627 36 1 0 -2.756236 7.023438 8.943608 37 1 0 -1.010049 6.833124 10.484827 38 1 0 0.659240 5.832721 11.987173 39 1 0 3.171007 4.943613 8.610109 40 1 0 1.477344 5.927321 7.100008 41 1 0 1.958710 8.715604 2.422267 42 1 0 0.471859 10.964787 -0.911439 43 1 0 -1.573587 11.558398 0.434859 44 1 0 -0.944851 11.045773 4.893647 45 1 0 -0.215946 10.058793 6.173025 46 1 0 -0.485713 6.482540 3.612153 47 1 0 -2.261915 6.493577 3.598123 48 1 0 -1.360933 7.421084 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652291 4.243739 4.787550 0.000000 5 N 5.466600 3.876691 5.517749 2.838372 0.000000 6 N 5.978005 5.185314 6.114024 3.095694 1.352148 7 N 7.655801 5.296342 5.429117 4.449006 2.190467 8 N 2.553428 5.242801 7.427183 2.771468 4.367520 9 N 9.349801 12.646127 13.145070 8.993064 10.098476 10 C 7.255487 5.830035 6.015702 4.042059 2.082865 11 C 6.608503 3.990763 5.078122 3.763981 1.344945 12 C 4.094839 3.022549 5.800229 2.419318 1.446603 13 C 4.035058 2.885071 4.878637 1.403316 2.487914 14 C 2.848249 2.997878 5.891217 2.440475 3.845625 15 C 3.718697 3.811898 5.633290 2.949672 5.044164 16 C 1.734157 4.212767 7.180147 2.946758 4.274539 17 C 1.718465 6.312733 9.542353 4.991414 5.931344 18 C 2.540034 6.323714 8.796570 4.085672 5.333450 19 C 8.192887 11.534223 12.250010 7.963454 9.106192 20 C 3.986614 7.605359 9.491293 4.753995 6.024905 21 C 4.705210 8.676818 10.828244 6.063600 6.993372 22 C 6.079428 9.900300 11.621304 6.945274 7.892283 23 C 6.761656 10.172922 11.210318 6.748313 7.941779 24 C 6.292602 9.281456 9.924691 5.601991 7.102797 25 C 4.975587 7.967892 8.994082 4.472911 6.095879 26 C 5.262918 2.374748 3.622078 2.357029 2.981268 27 C 6.428712 3.623307 2.346590 2.643853 3.599022 28 C 7.598586 4.076004 1.343637 4.028227 4.600614 29 C 7.839989 3.615090 2.350487 4.941568 5.075982 30 C 6.918813 2.342551 3.607344 4.793813 4.656328 31 C 5.594976 1.355356 4.064570 3.683343 3.646879 32 H 8.051897 6.904984 6.651070 4.770896 3.124341 33 H 6.774420 3.368098 4.859945 4.238437 2.133846 34 H 4.139539 4.783929 5.734632 0.973454 3.216809 35 H 2.846543 2.273824 6.228483 3.356641 4.118210 36 H 2.454835 7.222911 10.621084 6.054077 6.856520 37 H 4.433100 8.678378 11.348399 6.563549 7.238671 38 H 6.778873 10.754270 12.659947 7.962191 8.729982 39 H 7.115260 9.728496 9.772158 5.791045 7.435796 40 H 4.914252 7.362846 8.002623 3.636360 5.620001 41 H 6.572549 4.511692 2.587931 2.244651 3.715157 42 H 8.874291 4.501552 2.594513 5.984736 6.037909 43 H 7.356543 2.554679 4.505875 5.763235 5.390860 44 H 4.133848 2.331840 6.137820 3.359711 2.076118 45 H 3.536091 3.864927 6.737811 2.713842 2.043653 46 H 4.210916 4.653888 5.519039 2.609269 5.163144 47 H 3.469664 4.388375 6.610968 3.934996 5.954095 48 H 4.613225 3.479321 4.914873 3.342468 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457737 6.418048 0.000000 9 N 9.114860 11.203555 7.625498 0.000000 10 C 1.319911 1.359459 5.741821 9.892500 0.000000 11 C 2.203864 1.320521 5.641915 11.270487 2.087289 12 C 2.435438 3.601307 3.344720 9.965390 3.472420 13 C 3.303305 4.372494 2.957972 9.973678 4.272758 14 C 4.627371 5.866906 2.475138 10.039001 5.723433 15 C 5.746356 6.874848 3.182907 10.375892 6.757495 16 C 4.744599 6.429259 1.302479 8.885834 6.003435 17 C 6.063124 8.059998 2.305037 7.760480 7.381450 18 C 5.260530 7.368932 1.379567 6.862786 6.565682 19 C 8.190563 10.336684 6.483221 1.159634 9.053858 20 C 5.623841 7.852341 2.463277 5.388114 6.850054 21 C 6.506165 8.760154 3.726223 4.831173 7.694558 22 C 7.214885 9.469875 4.871030 3.508440 8.295389 23 C 7.143193 9.353015 5.080212 2.595389 8.127001 24 C 6.345994 8.504675 4.247561 3.510249 7.326858 25 C 5.535518 7.715275 2.868343 4.833078 6.648042 26 C 4.006489 4.281184 4.423666 11.317544 4.601617 27 C 4.350195 4.329984 5.192402 11.495543 4.677910 28 C 5.415350 4.865880 6.543590 12.811317 5.495187 29 C 6.108833 5.333366 7.212181 13.893684 6.176447 30 C 5.870049 5.289920 6.683888 13.756040 6.118634 31 C 4.887218 4.783458 5.352540 12.532891 5.380508 32 H 2.098875 2.150930 6.372604 9.604311 1.080692 33 H 3.231962 2.147882 6.119676 12.209844 3.147005 34 H 3.242366 4.981880 1.940932 8.135435 4.357404 35 H 5.105779 6.107527 3.316850 10.932713 6.143376 36 H 6.933330 8.957759 3.347534 7.717315 8.240887 37 H 6.868955 9.080743 4.065239 5.634845 8.084233 38 H 8.032342 10.272231 5.828227 3.489523 9.083001 39 H 6.610626 8.651928 4.887952 3.492840 7.467581 40 H 5.150353 7.212394 2.524449 5.647085 6.232782 41 H 4.139029 4.397019 4.943534 10.696285 4.476664 42 H 7.045741 6.041373 8.287062 14.896859 6.985852 43 H 6.668356 5.972391 7.441548 14.663988 6.893673 44 H 3.259715 3.972869 4.039769 10.880189 4.124338 45 H 2.514039 4.193957 2.734318 9.117751 3.749467 46 H 5.639130 6.896831 3.003293 9.652995 6.632611 47 H 6.652388 7.873256 3.486008 10.573373 7.727696 48 H 6.077907 6.861595 4.185708 11.333301 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341562 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836565 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967210 2.521453 1.506361 2.487618 17 C 7.216855 4.772960 4.810982 3.917131 4.685164 18 C 6.660100 4.353709 4.258093 3.669365 4.360600 19 C 10.316042 8.894110 8.894559 8.911583 9.277899 20 C 7.360510 5.317576 5.263890 4.932122 5.495777 21 C 8.329498 6.337112 6.494176 6.138177 6.787865 22 C 9.198829 7.409545 7.556975 7.334837 7.902971 23 C 9.201029 7.604555 7.592218 7.529713 7.943124 24 C 8.332471 6.780507 6.574045 6.590289 6.879193 25 C 7.369319 5.594500 5.325804 5.230663 5.568219 26 C 3.217587 2.512080 1.526222 2.538033 3.004595 27 C 3.594284 3.566208 2.532647 3.629439 3.683475 28 C 4.229624 4.701101 3.806255 4.779597 4.687585 29 C 4.541545 5.062634 4.350429 5.133935 5.129485 30 C 4.243714 4.382538 3.848957 4.427864 4.662691 31 C 3.587120 3.107756 2.563075 3.125042 3.627840 32 H 3.130627 4.458665 5.201508 6.632113 7.611721 33 H 1.080525 2.857290 3.530640 4.814854 5.834485 34 H 4.346100 2.647229 1.924676 2.497891 3.087361 35 H 4.881455 2.752516 2.166793 1.092306 2.155049 36 H 8.141574 5.731096 5.870008 4.953893 5.685166 37 H 8.568740 6.484843 6.781997 6.303491 7.067950 38 H 10.027196 8.261955 8.513440 8.264617 8.883904 39 H 8.584757 7.244491 6.919459 7.065960 7.216377 40 H 6.835272 5.128255 4.622232 4.608493 4.788864 41 H 3.891037 3.804667 2.724043 3.871316 3.833891 42 H 5.365183 6.107081 5.433258 6.185853 6.097883 43 H 4.904052 5.065638 4.698151 5.102205 5.376026 44 H 2.740754 1.090564 2.189779 2.811711 4.229967 45 H 3.310522 1.090418 2.180628 2.759273 4.195805 46 H 6.011861 4.217486 2.779039 2.168627 1.091927 47 H 6.795799 4.716811 3.511151 2.172376 1.092462 48 H 5.800219 4.242996 2.824064 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717103 3.035209 2.503634 3.719976 1.400001 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454499 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399563 26 C 3.866600 6.243138 5.750798 10.267266 6.753485 27 C 4.883229 7.243201 6.559688 10.510810 7.371005 28 C 6.139045 8.536736 7.913701 11.847683 8.752717 29 C 6.585595 8.990659 8.553622 12.890559 9.543811 30 C 5.873351 8.211421 7.955667 12.701674 9.082105 31 C 4.526569 6.845382 6.597951 11.457350 7.748651 32 H 6.796877 7.995167 7.091416 8.860801 7.165893 33 H 5.699443 7.612942 7.191131 11.224688 8.043346 34 H 2.465331 4.208093 3.188218 7.078560 3.782466 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822892 2.753925 2.728914 4.585233 2.160665 38 H 6.860234 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633396 2.675618 3.403750 40 H 3.776943 4.022120 2.685671 4.594856 2.150317 41 H 4.905702 7.147538 6.289743 9.754631 6.914171 42 H 7.651005 10.058591 9.631643 13.909764 10.615943 43 H 6.516165 8.768622 8.653596 13.591659 9.855013 44 H 3.360065 5.098158 4.953635 9.792525 6.061718 45 H 2.574937 3.925591 3.505194 8.033373 4.421377 46 H 2.772041 4.808918 4.204785 8.592089 5.104842 47 H 2.697993 4.502226 4.416594 9.465948 5.610549 48 H 3.440249 5.717165 5.413433 10.251434 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008936 9.046840 9.004998 7.912173 6.708801 27 C 8.684993 9.588929 9.348335 8.143250 7.066457 28 C 10.068217 10.972507 10.709577 9.484593 8.431899 29 C 10.821545 11.825500 11.689688 10.520370 9.386273 30 C 10.294524 11.398763 11.425345 10.350092 9.126752 31 C 8.937430 10.065867 10.152135 9.127176 7.871695 32 H 7.919857 8.351865 8.078734 7.333169 6.846637 33 H 9.042442 9.998604 10.057694 9.169808 8.123774 34 H 5.100137 5.985508 5.825319 4.715985 3.535712 35 H 6.793243 8.061651 8.386872 7.535406 6.162837 36 H 2.942326 4.261378 5.271729 5.279893 4.280024 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246939 9.035976 8.663392 7.405611 6.430587 42 H 11.899698 12.892591 12.728956 11.540099 10.427799 43 H 11.020173 12.176572 12.286723 11.258010 10.001993 44 H 6.998797 8.151601 8.473065 7.720519 6.495907 45 H 5.339582 6.428687 6.726401 6.025622 4.851420 46 H 6.463736 7.450395 7.320611 6.160153 4.928927 47 H 6.816355 7.972986 8.115186 7.141705 5.825883 48 H 7.845057 8.947104 8.939457 7.825695 6.543556 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574480 5.511303 6.296721 7.067105 7.117525 33 H 3.037158 3.513566 3.888579 3.882823 3.446259 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053577 4.097525 36 H 7.296588 8.318244 9.606652 10.029990 9.206145 37 H 8.305452 9.122020 10.490554 11.129252 10.477957 38 H 10.017952 10.604741 11.989078 12.811821 12.339374 39 H 8.140777 8.187764 9.476523 10.605317 10.576457 40 H 5.904449 6.147496 7.491431 8.494943 8.326474 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986252 4.920863 4.979269 4.051856 45 H 3.461145 4.469734 5.690342 6.120150 5.428713 46 H 3.332326 3.678979 4.773065 5.479258 5.251505 47 H 4.011558 4.744175 5.669407 5.993677 5.430009 48 H 2.669589 3.206082 3.958829 4.274838 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419453 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992935 4.912388 0.000000 35 H 2.821874 7.126038 4.730015 3.499228 0.000000 36 H 7.842616 8.806705 8.543743 5.247743 5.211171 37 H 9.099068 8.376344 9.216722 5.630113 6.805306 38 H 10.992036 9.096562 10.831980 7.005983 8.928823 39 H 9.429570 7.383549 9.447025 5.001412 8.073494 40 H 7.129130 6.497524 7.548195 2.760972 5.623675 41 H 3.366816 5.165702 4.088604 3.167176 4.521378 42 H 3.386801 7.828395 4.644970 6.929807 6.061191 43 H 2.135332 7.911378 3.972709 6.557250 4.570007 44 H 2.816147 5.159379 2.707782 3.629712 2.568559 45 H 4.111731 4.597306 3.801683 2.534805 3.068142 46 H 4.260626 7.379384 6.166127 2.657940 3.061181 47 H 4.436045 8.580402 6.760007 3.902090 2.514659 48 H 3.080708 7.836361 5.637052 3.751639 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795575 10.074079 7.347582 5.466946 42 H 11.093998 12.212353 13.883350 11.584464 9.516845 43 H 9.714080 11.119696 13.085292 11.536952 9.243452 44 H 5.988529 7.000853 8.948023 8.245527 6.077302 45 H 4.831417 5.443085 7.240853 6.601204 4.560217 46 H 5.819988 6.901556 8.477861 6.381180 4.040667 47 H 5.394379 7.007792 8.907639 7.552419 5.154212 48 H 6.715048 8.126552 9.938010 8.087107 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976007 4.531985 0.000000 45 H 4.538885 7.175203 6.084288 1.772636 0.000000 46 H 3.518182 6.439750 6.086296 4.761945 4.406861 47 H 4.912607 6.913855 6.011027 4.912792 4.850451 48 H 3.563290 5.176658 4.579750 4.426502 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511490085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086957949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000033 -0.000008 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1400 192. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3665 3664. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000066 0.000001188 0.000000739 2 9 0.000000323 0.000001532 0.000001028 3 9 -0.000000885 0.000000183 -0.000000349 4 8 -0.000000318 -0.000000144 -0.000000167 5 7 0.000001179 -0.000000164 0.000000367 6 7 0.000001010 -0.000000879 -0.000000081 7 7 0.000001551 -0.000000677 0.000000116 8 7 -0.000000254 0.000000052 -0.000000093 9 7 -0.000000199 -0.000002799 -0.000001714 10 6 0.000001262 -0.000001266 0.000000076 11 6 0.000001178 -0.000000389 0.000000541 12 6 0.000000752 0.000000268 0.000000512 13 6 -0.000000069 0.000000414 0.000000235 14 6 -0.000000392 0.000000917 0.000000353 15 6 -0.000001019 0.000001163 0.000000145 16 6 -0.000000187 0.000000751 0.000000251 17 6 0.000000075 0.000000548 0.000000372 18 6 -0.000000145 0.000000110 0.000000041 19 6 -0.000000186 -0.000002261 -0.000001373 20 6 -0.000000139 -0.000000554 -0.000000308 21 6 0.000000192 -0.000000710 -0.000000308 22 6 0.000000171 -0.000001321 -0.000000637 23 6 -0.000000180 -0.000001737 -0.000001005 24 6 -0.000000416 -0.000001557 -0.000001114 25 6 -0.000000457 -0.000000947 -0.000000810 26 6 -0.000000134 0.000000572 0.000000322 27 6 -0.000000456 0.000000341 -0.000000066 28 6 -0.000000659 0.000000585 0.000000123 29 6 -0.000000389 0.000001064 0.000000391 30 6 -0.000000087 0.000001426 0.000000682 31 6 -0.000000039 0.000001212 0.000000741 32 1 0.000001556 -0.000001656 -0.000000223 33 1 0.000001214 0.000000199 0.000000672 34 1 -0.000000251 -0.000000215 -0.000000292 35 1 -0.000000143 0.000001337 0.000000704 36 1 0.000000240 0.000000636 0.000000443 37 1 0.000000511 -0.000000436 -0.000000036 38 1 0.000000435 -0.000001460 -0.000000637 39 1 -0.000000764 -0.000001835 -0.000001410 40 1 -0.000000706 -0.000000796 -0.000000803 41 1 -0.000000663 -0.000000061 -0.000000369 42 1 -0.000000521 0.000001230 0.000000466 43 1 0.000000060 0.000001813 0.000001063 44 1 0.000000938 0.000000678 0.000000831 45 1 0.000000844 0.000000103 0.000000399 46 1 -0.000001340 0.000000718 -0.000000221 47 1 -0.000001340 0.000001473 0.000000232 48 1 -0.000001219 0.000001351 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002799 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000175 RMS 0.000000030 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 44 45 46 47 49 50 51 52 53 54 55 57 59 60 61 62 63 64 65 67 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 123 DE= -1.15D-10 DEPred=-2.21D-10 R= 5.20D-01 Trust test= 5.20D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00003 0.00083 0.00198 0.00352 0.00368 Eigenvalues --- 0.00437 0.00532 0.00867 0.01047 0.01261 Eigenvalues --- 0.01439 0.01768 0.01784 0.01827 0.01868 Eigenvalues --- 0.01922 0.02002 0.02081 0.02131 0.02146 Eigenvalues --- 0.02177 0.02195 0.02215 0.02249 0.02283 Eigenvalues --- 0.02295 0.02339 0.02451 0.02498 0.02563 Eigenvalues --- 0.02693 0.02783 0.03170 0.03501 0.04202 Eigenvalues --- 0.04627 0.04818 0.04882 0.05138 0.05331 Eigenvalues --- 0.05458 0.05561 0.06122 0.06617 0.06796 Eigenvalues --- 0.07499 0.07923 0.08763 0.09405 0.09694 Eigenvalues --- 0.12407 0.13296 0.13802 0.14055 0.14741 Eigenvalues --- 0.15076 0.15433 0.15660 0.15754 0.15777 Eigenvalues --- 0.15968 0.16007 0.16025 0.16319 0.16541 Eigenvalues --- 0.17325 0.17747 0.18151 0.19166 0.20026 Eigenvalues --- 0.21002 0.21619 0.21810 0.21899 0.22220 Eigenvalues --- 0.22675 0.23112 0.23201 0.23900 0.24260 Eigenvalues --- 0.24639 0.24929 0.25508 0.26320 0.26547 Eigenvalues --- 0.28111 0.28953 0.29409 0.29542 0.30283 Eigenvalues --- 0.31097 0.31927 0.32933 0.33988 0.34293 Eigenvalues --- 0.34476 0.34619 0.34750 0.35020 0.35157 Eigenvalues --- 0.35303 0.35427 0.35503 0.35574 0.35596 Eigenvalues --- 0.35662 0.35803 0.35892 0.36231 0.36617 Eigenvalues --- 0.37453 0.37760 0.38879 0.39530 0.40384 Eigenvalues --- 0.42128 0.42925 0.43662 0.44072 0.44672 Eigenvalues --- 0.45367 0.46361 0.46494 0.47065 0.47519 Eigenvalues --- 0.47834 0.48512 0.49221 0.49349 0.51582 Eigenvalues --- 0.52864 0.53087 0.54060 0.55342 0.60770 Eigenvalues --- 0.62138 0.65171 1.24748 Eigenvalue 1 is 2.99D-05 Eigenvector: D63 D67 D65 D64 D68 1 0.34672 0.32498 0.32307 0.30671 0.28497 D66 D17 D76 D19 D18 1 0.28306 -0.16884 0.16439 -0.15381 -0.14083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-5.87694060D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.57279 0.03810 0.33139 0.00727 0.05045 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000000 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=-2.716684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991748 7.925987 6.672889 2 9 0 -2.016731 10.808375 2.836416 3 9 0 2.401842 9.484269 -0.008824 4 8 0 1.073554 8.395182 4.459978 5 7 0 1.118792 11.162733 5.088443 6 7 0 2.141138 10.899703 5.933385 7 7 0 2.716597 12.529659 4.474704 8 7 0 -0.509358 7.358205 6.484856 9 7 0 3.786659 4.284809 11.984554 10 6 0 3.070457 11.743903 5.526131 11 6 0 1.482685 12.129627 4.227296 12 6 0 -0.105874 10.394592 5.141453 13 6 0 -0.065418 9.168562 4.188088 14 6 0 -1.363899 8.315534 4.368354 15 6 0 -1.368298 7.099382 3.430991 16 6 0 -1.496636 7.856812 5.797016 17 6 0 -2.208037 7.236967 8.038236 18 6 0 -0.889383 7.009078 7.764269 19 6 0 2.996907 4.748023 11.272883 20 6 0 0.111147 6.432787 8.681743 21 6 0 -0.107149 6.404053 10.064321 22 6 0 0.833377 5.849622 10.917483 23 6 0 2.017872 5.320592 10.392515 24 6 0 2.251790 5.352506 9.013689 25 6 0 1.302023 5.905743 8.169088 26 6 0 0.056823 9.654381 2.746425 27 6 0 1.182321 9.332441 1.990226 28 6 0 1.304654 9.809497 0.695284 29 6 0 0.340833 10.608768 0.103116 30 6 0 -0.787649 10.936444 0.846315 31 6 0 -0.908123 10.458266 2.139707 32 1 0 4.035980 11.799269 6.008411 33 1 0 0.825689 12.505594 3.456231 34 1 0 0.919322 7.960266 5.317110 35 1 0 -2.220485 8.950634 4.131621 36 1 0 -2.756229 7.023469 8.943618 37 1 0 -1.010042 6.833135 10.484832 38 1 0 0.659239 5.832716 11.987175 39 1 0 3.170997 4.943593 8.610108 40 1 0 1.477340 5.927317 7.100010 41 1 0 1.958714 8.715608 2.422263 42 1 0 0.471854 10.964784 -0.911444 43 1 0 -1.573593 11.558390 0.434855 44 1 0 -0.944856 11.045770 4.893647 45 1 0 -0.215943 10.058792 6.173022 46 1 0 -0.485698 6.482536 3.612164 47 1 0 -2.261900 6.493566 3.598130 48 1 0 -1.360919 7.421069 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896667 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652290 4.243738 4.787552 0.000000 5 N 5.466584 3.876687 5.517752 2.838371 0.000000 6 N 5.977991 5.185310 6.114022 3.095688 1.352147 7 N 7.655784 5.296339 5.429134 4.449012 2.190467 8 N 2.553428 5.242801 7.427188 2.771473 4.367525 9 N 9.349801 12.646134 13.145084 8.993073 10.098500 10 C 7.255472 5.830031 6.015705 4.042058 2.082864 11 C 6.608485 3.990761 5.078137 3.763988 1.344945 12 C 4.094824 3.022547 5.800231 2.419318 1.446602 13 C 4.035052 2.885070 4.878638 1.403317 2.487913 14 C 2.848249 2.997879 5.891216 2.440475 3.845625 15 C 3.718705 3.811904 5.633291 2.949670 5.044164 16 C 1.734157 4.212764 7.180148 2.946759 4.274536 17 C 1.718465 6.312724 9.542354 4.991415 5.931333 18 C 2.540034 6.323710 8.796574 4.085676 5.333448 19 C 8.192887 11.534228 12.250022 7.963463 9.106214 20 C 3.986615 7.605359 9.491300 4.754000 6.024910 21 C 4.705211 8.676818 10.828251 6.063606 6.993377 22 C 6.079429 9.900303 11.621313 6.945281 7.892295 23 C 6.761656 10.172926 11.210329 6.748321 7.941797 24 C 6.292602 9.281459 9.924702 5.601999 7.102815 25 C 4.975587 7.967893 8.994092 4.472918 6.095891 26 C 5.262913 2.374748 3.622078 2.357029 2.981267 27 C 6.428709 3.623307 2.346590 2.643853 3.599021 28 C 7.598582 4.076004 1.343637 4.028228 4.600613 29 C 7.839983 3.615091 2.350487 4.941568 5.075982 30 C 6.918806 2.342551 3.607344 4.793814 4.656326 31 C 5.594968 1.355356 4.064570 3.683343 3.646876 32 H 8.051882 6.904979 6.651071 4.770893 3.124341 33 H 6.774401 3.368097 4.859966 4.238446 2.133846 34 H 4.139539 4.783929 5.734633 0.973454 3.216811 35 H 2.846540 2.273824 6.228479 3.356640 4.118211 36 H 2.454835 7.222900 10.621084 6.054077 6.856505 37 H 4.433102 8.678377 11.348404 6.563553 7.238672 38 H 6.778873 10.754273 12.659956 7.962197 8.729993 39 H 7.115259 9.728500 9.772171 5.791055 7.435817 40 H 4.914252 7.362846 8.002633 3.636368 5.620013 41 H 6.572549 4.511691 2.587931 2.244652 3.715159 42 H 8.874285 4.501552 2.594513 5.984736 6.037910 43 H 7.356534 2.554680 4.505875 5.763236 5.390859 44 H 4.133826 2.331839 6.137825 3.359711 2.076118 45 H 3.536075 3.864926 6.737811 2.713839 2.043652 46 H 4.210924 4.653894 5.519044 2.609267 5.163143 47 H 3.469677 4.388381 6.610969 3.934995 5.954094 48 H 4.613232 3.479331 4.914872 3.342465 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418055 0.000000 9 N 9.114890 11.203591 7.625497 0.000000 10 C 1.319911 1.359459 5.741827 9.892536 0.000000 11 C 2.203864 1.320521 5.641922 11.270516 2.087289 12 C 2.435437 3.601307 3.344724 9.965405 3.472419 13 C 3.303301 4.372497 2.957976 9.973687 4.272757 14 C 4.627368 5.866908 2.475137 10.039000 5.723432 15 C 5.746351 6.874854 3.182901 10.375878 6.757494 16 C 4.744595 6.429257 1.302478 8.885834 6.003432 17 C 6.063114 8.059986 2.305037 7.760480 7.381439 18 C 5.260528 7.368931 1.379567 6.862785 6.565681 19 C 8.190589 10.336715 6.483221 1.159634 9.053889 20 C 5.623848 7.852350 2.463278 5.388113 6.850062 21 C 6.506173 8.760160 3.726224 4.831173 7.694566 22 C 7.214900 9.469890 4.871031 3.508441 8.295405 23 C 7.143214 9.353040 5.080212 2.595389 8.127026 24 C 6.346015 8.504702 4.247560 3.510248 7.326884 25 C 5.535532 7.715294 2.868342 4.833077 6.648059 26 C 4.006483 4.281188 4.423670 11.317554 4.601614 27 C 4.350189 4.329993 5.192407 11.495554 4.677908 28 C 5.415345 4.865890 6.543594 12.811329 5.495186 29 C 6.108828 5.333373 7.212184 13.893696 6.176445 30 C 5.870044 5.289922 6.683890 13.756050 6.118631 31 C 4.887213 4.783459 5.352542 12.532900 5.380504 32 H 2.098875 2.150930 6.372609 9.604351 1.080692 33 H 3.231963 2.147883 6.119683 12.209871 3.147005 34 H 3.242363 4.981887 1.940937 8.135443 4.357405 35 H 5.105778 6.107529 3.316850 10.932715 6.143376 36 H 6.933317 8.957742 3.347534 7.717314 8.240872 37 H 6.868957 9.080742 4.065241 5.634845 8.084233 38 H 8.032356 10.272244 5.828229 3.489524 9.083017 39 H 6.610651 8.651962 4.887951 3.492839 7.467613 40 H 5.150365 7.212414 2.524446 5.647084 6.232799 41 H 4.139025 4.397032 4.943540 10.696297 4.476666 42 H 7.045738 6.041382 8.287065 14.896871 6.985852 43 H 6.668352 5.972392 7.441550 14.663998 6.893671 44 H 3.259716 3.972868 4.039769 10.880202 4.124337 45 H 2.514037 4.193955 2.734320 9.117764 3.749465 46 H 5.639122 6.896838 3.003285 9.652977 6.632608 47 H 6.652383 7.873261 3.486000 10.573353 7.727694 48 H 6.077903 6.861604 4.185703 11.333288 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341567 1.553606 0.000000 14 C 4.761328 2.550058 1.564035 0.000000 15 C 5.836572 3.921454 2.559726 1.535478 0.000000 16 C 5.440343 2.967206 2.521453 1.506360 2.487618 17 C 7.216842 4.772948 4.810978 3.917130 4.685167 18 C 6.660098 4.353706 4.258094 3.669365 4.360598 19 C 10.316068 8.894124 8.894568 8.911583 9.277887 20 C 7.360516 5.317579 5.263894 4.932122 5.495771 21 C 8.329504 6.337116 6.494180 6.138178 6.787860 22 C 9.198841 7.409552 7.556981 7.334838 7.902964 23 C 9.201049 7.604566 7.592225 7.529713 7.943114 24 C 8.332493 6.780518 6.574052 6.590287 6.879181 25 C 7.369335 5.594507 5.325809 5.230661 5.568208 26 C 3.217593 2.512079 1.526222 2.538034 3.004600 27 C 3.594294 3.566209 2.532648 3.629439 3.683478 28 C 4.229635 4.701101 3.806255 4.779597 4.687589 29 C 4.541553 5.062634 4.350429 5.133935 5.129491 30 C 4.243717 4.382537 3.848957 4.427865 4.662698 31 C 3.587121 3.107754 2.563075 3.125043 3.627847 32 H 3.130627 4.458664 5.201506 6.632111 7.611718 33 H 1.080526 2.857290 3.530647 4.814858 5.834496 34 H 4.346107 2.647230 1.924677 2.497890 3.087356 35 H 4.881457 2.752518 2.166793 1.092306 2.155049 36 H 8.141555 5.731082 5.870004 4.953893 5.685170 37 H 8.568738 6.484844 6.782000 6.303494 7.067949 38 H 10.027207 8.261962 8.513446 8.264618 8.883897 39 H 8.584785 7.244504 6.919466 7.065957 7.216362 40 H 6.835289 5.128261 4.622236 4.608489 4.788851 41 H 3.891051 3.804669 2.724043 3.871316 3.833892 42 H 5.365192 6.107082 5.433258 6.185853 6.097888 43 H 4.904055 5.065638 4.698151 5.102205 5.376033 44 H 2.740752 1.090564 2.189780 2.811711 4.229970 45 H 3.310520 1.090418 2.180627 2.759272 4.195803 46 H 6.011869 4.217485 2.779039 2.168627 1.091927 47 H 6.795804 4.716811 3.511152 2.172376 1.092462 48 H 5.800229 4.242998 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717105 3.035210 2.503634 3.719976 1.400000 22 C 5.973019 4.411915 3.775579 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435755 2.792726 24 C 5.537981 4.938902 3.764605 2.454498 2.420651 25 C 4.155224 3.756301 2.486662 3.721088 1.399564 26 C 3.866600 6.243135 5.750799 10.267275 6.753489 27 C 4.883231 7.243201 6.559691 10.510820 7.371011 28 C 6.139045 8.536735 7.913703 11.847694 8.752723 29 C 6.585595 8.990657 8.553624 12.890570 9.543816 30 C 5.873350 8.211416 7.955667 12.701683 9.082108 31 C 4.526568 6.845376 6.597950 11.457358 7.748653 32 H 6.796874 7.995157 7.091415 8.860836 7.165901 33 H 5.699442 7.612929 7.191130 11.224711 8.043352 34 H 2.465333 4.208095 3.188223 7.078567 3.782472 35 H 2.119892 4.265964 4.328695 9.791871 5.699093 36 H 3.490291 1.079728 2.208208 6.610727 2.939273 37 H 4.822894 2.753925 2.728915 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674222 3.403876 39 H 6.179573 5.875424 4.633396 2.675617 3.403750 40 H 3.776941 4.022121 2.685671 4.594855 2.150318 41 H 4.905704 7.147540 6.289748 9.754643 6.914178 42 H 7.651005 10.058588 9.631644 13.909775 10.615947 43 H 6.516163 8.768615 8.653594 13.591668 9.855015 44 H 3.360058 5.098141 4.953628 9.792537 6.061718 45 H 2.574932 3.925578 3.505189 8.033384 4.421378 46 H 2.772041 4.808922 4.204782 8.592072 5.104835 47 H 2.697994 4.502231 4.416591 9.465929 5.610541 48 H 3.440250 5.717168 5.413432 10.251423 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008940 9.046845 9.005006 7.912181 6.708806 27 C 8.684999 9.588936 9.348344 8.143259 7.066464 28 C 10.068222 10.972514 10.709586 9.484603 8.431906 29 C 10.821550 11.825507 11.689697 10.520379 9.386279 30 C 10.294527 11.398768 11.425352 10.350099 9.126756 31 C 8.937433 10.065871 10.152141 9.127182 7.871699 32 H 7.919866 8.351883 8.078761 7.333197 6.846656 33 H 9.042446 9.998614 10.057712 9.169829 8.123789 34 H 5.100143 5.985515 5.825327 4.715992 3.535718 35 H 6.793246 8.061654 8.386874 7.535406 6.162837 36 H 2.942325 4.261377 5.271730 5.279894 4.280025 37 H 1.084508 2.133701 3.385938 3.872476 3.401231 38 H 2.147357 1.083905 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246946 9.035984 8.663403 7.405622 6.430597 42 H 11.899703 12.892598 12.728965 11.540108 10.427805 43 H 11.020175 12.176577 12.286730 11.258017 10.001997 44 H 6.998797 8.151605 8.473073 7.720527 6.495911 45 H 5.339585 6.428693 6.726410 6.025631 4.851425 46 H 6.463730 7.450385 7.320597 6.160137 4.928914 47 H 6.816348 7.972976 8.115170 7.141687 5.825868 48 H 7.845053 8.947098 8.939448 7.825684 6.543547 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574476 5.511299 6.296718 7.067101 7.117520 33 H 3.037168 3.513582 3.888596 3.882836 3.446266 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756839 4.038618 4.997266 5.053574 4.097523 36 H 7.296585 8.318244 9.606650 10.029987 9.206138 37 H 8.305454 9.122024 10.490558 11.129255 10.477958 38 H 10.017958 10.604748 11.989085 12.811828 12.339379 39 H 8.140785 8.187775 9.476534 10.605327 10.576466 40 H 5.904454 6.147503 7.491439 8.494950 8.326478 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747705 3.986255 4.920866 4.979273 4.051859 45 H 3.461144 4.469733 5.690341 6.120150 5.428713 46 H 3.332332 3.678985 4.773072 5.479267 5.251513 47 H 4.011562 4.744178 5.669411 5.993683 5.430015 48 H 2.669595 3.206085 3.958833 4.274845 3.880817 31 32 33 34 35 31 C 0.000000 32 H 6.419448 0.000000 33 H 2.988459 4.161549 0.000000 34 H 4.435701 4.992935 4.912396 0.000000 35 H 2.821873 7.126037 4.730017 3.499228 0.000000 36 H 7.842609 8.806690 8.543724 5.247744 5.211170 37 H 9.099070 8.376346 9.216720 5.630118 6.805311 38 H 10.992041 9.096579 10.831990 7.005989 8.928827 39 H 9.429577 7.383584 9.447051 5.001419 8.073493 40 H 7.129133 6.497542 7.548212 2.760978 5.623672 41 H 3.366816 5.165700 4.088622 3.167177 4.521376 42 H 3.386801 7.828394 4.644985 6.929807 6.061188 43 H 2.135332 7.911375 3.972714 6.557250 4.570005 44 H 2.816149 5.159378 2.707781 3.629713 2.568561 45 H 4.111730 4.597304 3.801682 2.534803 3.068146 46 H 4.260634 7.379379 6.166140 2.657933 3.061181 47 H 4.436052 8.580398 6.760016 3.902086 2.514660 48 H 3.080719 7.836358 5.637067 3.751634 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336822 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290399 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473172 0.000000 41 H 8.223264 8.795580 10.074087 7.347595 5.466955 42 H 11.093995 12.212356 13.883357 11.584475 9.516852 43 H 9.714071 11.119697 13.085296 11.536960 9.243456 44 H 5.988509 7.000849 8.948027 8.245538 6.077305 45 H 4.831401 5.443084 7.240859 6.601213 4.560220 46 H 5.819993 6.901553 8.477851 6.381161 4.040651 47 H 5.394386 7.007790 8.907629 7.552398 5.154195 48 H 6.715053 8.126552 9.938005 8.087092 5.700688 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468569 5.976011 4.531988 0.000000 45 H 4.538884 7.175203 6.084289 1.772636 0.000000 46 H 3.518185 6.439758 6.086304 4.761946 4.406856 47 H 4.912608 6.913860 6.011033 4.912793 4.850449 48 H 3.563288 5.176664 4.579760 4.426508 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322656 0.0729773 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508681644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084149678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000018 0.000006 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3108 1486. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000001093 0.000000742 2 9 0.000000342 0.000001625 0.000001029 3 9 -0.000000836 0.000000305 -0.000000206 4 8 -0.000000349 -0.000000273 -0.000000100 5 7 0.000000687 0.000000044 0.000000209 6 7 0.000001365 -0.000000981 0.000000257 7 7 0.000001301 -0.000001297 -0.000000060 8 7 0.000000086 0.000000389 0.000000064 9 7 0.000000025 -0.000002849 -0.000001500 10 6 0.000001564 -0.000000730 0.000000066 11 6 0.000001725 -0.000000012 0.000000268 12 6 0.000000459 -0.000000034 0.000000808 13 6 0.000000107 0.000000389 0.000000136 14 6 -0.000000661 0.000001015 0.000000250 15 6 -0.000001056 0.000001322 0.000000108 16 6 -0.000000280 0.000000641 0.000000110 17 6 -0.000000066 0.000000643 0.000000477 18 6 -0.000000072 -0.000000173 -0.000000131 19 6 -0.000000251 -0.000002255 -0.000001357 20 6 -0.000000073 -0.000000534 -0.000000524 21 6 0.000000116 -0.000000574 -0.000000432 22 6 0.000000294 -0.000001377 -0.000000460 23 6 -0.000000416 -0.000001628 -0.000001114 24 6 -0.000000375 -0.000001593 -0.000001222 25 6 -0.000000652 -0.000000908 -0.000000848 26 6 -0.000000491 0.000000804 0.000000442 27 6 -0.000000527 0.000000276 -0.000000164 28 6 -0.000000728 0.000000465 -0.000000337 29 6 -0.000000531 0.000001064 0.000000616 30 6 -0.000000045 0.000001341 0.000000821 31 6 0.000000029 0.000001047 0.000000424 32 1 0.000001431 -0.000001654 -0.000000235 33 1 0.000001249 0.000000146 0.000000903 34 1 -0.000000275 -0.000000146 -0.000000368 35 1 -0.000000055 0.000001299 0.000000725 36 1 0.000000188 0.000000541 0.000000453 37 1 0.000000522 -0.000000538 -0.000000051 38 1 0.000000486 -0.000001476 -0.000000614 39 1 -0.000000709 -0.000001804 -0.000001368 40 1 -0.000000741 -0.000000804 -0.000000753 41 1 -0.000000516 -0.000000160 -0.000000267 42 1 -0.000000488 0.000001224 0.000000516 43 1 0.000000166 0.000001839 0.000001123 44 1 0.000001028 0.000000634 0.000000744 45 1 0.000000746 0.000000124 0.000000488 46 1 -0.000001207 0.000000600 -0.000000211 47 1 -0.000001324 0.000001530 0.000000219 48 1 -0.000001224 0.000001401 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000126 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= -1.82D-10 DEPred=-2.72D-12 R= 6.70D+01 Trust test= 6.70D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00066 0.00221 0.00328 0.00447 0.00614 Eigenvalues --- 0.00775 0.00825 0.01053 0.01128 0.01405 Eigenvalues --- 0.01620 0.01704 0.01850 0.01880 0.01931 Eigenvalues --- 0.02001 0.02057 0.02131 0.02145 0.02152 Eigenvalues --- 0.02199 0.02224 0.02230 0.02252 0.02303 Eigenvalues --- 0.02311 0.02400 0.02527 0.02687 0.02713 Eigenvalues --- 0.02848 0.03074 0.03564 0.04274 0.04490 Eigenvalues --- 0.04662 0.04924 0.05144 0.05386 0.05493 Eigenvalues --- 0.05575 0.05946 0.06086 0.06514 0.06995 Eigenvalues --- 0.07149 0.07819 0.08529 0.09409 0.10041 Eigenvalues --- 0.12447 0.12913 0.13812 0.14542 0.14680 Eigenvalues --- 0.15064 0.15433 0.15589 0.15708 0.15882 Eigenvalues --- 0.15970 0.16018 0.16109 0.16129 0.16561 Eigenvalues --- 0.17694 0.17941 0.19147 0.20000 0.20741 Eigenvalues --- 0.21363 0.21763 0.22213 0.22291 0.22438 Eigenvalues --- 0.22636 0.22714 0.23572 0.24204 0.24674 Eigenvalues --- 0.24878 0.25082 0.25870 0.27312 0.28138 Eigenvalues --- 0.28471 0.29021 0.29545 0.30136 0.30736 Eigenvalues --- 0.31650 0.32684 0.32998 0.33560 0.34320 Eigenvalues --- 0.34552 0.34658 0.34953 0.34996 0.35142 Eigenvalues --- 0.35428 0.35451 0.35523 0.35565 0.35631 Eigenvalues --- 0.35752 0.35766 0.36045 0.36188 0.36639 Eigenvalues --- 0.37446 0.37964 0.38874 0.39733 0.40801 Eigenvalues --- 0.42383 0.42539 0.43699 0.43785 0.44400 Eigenvalues --- 0.45334 0.45845 0.46617 0.46803 0.47749 Eigenvalues --- 0.48112 0.48604 0.49355 0.49710 0.51392 Eigenvalues --- 0.52754 0.53183 0.53908 0.55212 0.60277 Eigenvalues --- 0.62245 0.63630 1.26135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-9.93739125D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05056 0.23826 0.02709 0.66179 0.02229 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00001 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00001 0.00001 3.14070 D94 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 -0.00001 0.00000 3.13878 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00001 -3.10864 D102 0.02608 0.00000 0.00000 0.00001 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00001 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 -0.00001 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00001 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.384679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925963 6.672891 2 9 0 -2.016726 10.808383 2.836404 3 9 0 2.401859 9.484242 -0.008803 4 8 0 1.073534 8.395175 4.459992 5 7 0 1.118791 11.162733 5.088444 6 7 0 2.141127 10.899710 5.933400 7 7 0 2.716615 12.529642 4.474704 8 7 0 -0.509372 7.358210 6.484858 9 7 0 3.786707 4.284840 11.984518 10 6 0 3.070455 11.743902 5.526148 11 6 0 1.482702 12.129614 4.227287 12 6 0 -0.105878 10.394600 5.141454 13 6 0 -0.065430 9.168564 4.188097 14 6 0 -1.363917 8.315546 4.368359 15 6 0 -1.368324 7.099397 3.430992 16 6 0 -1.496653 7.856815 5.797020 17 6 0 -2.208056 7.236939 8.038233 18 6 0 -0.889399 7.009069 7.764271 19 6 0 2.996943 4.748046 11.272856 20 6 0 0.111139 6.432787 8.681743 21 6 0 -0.107152 6.404037 10.064322 22 6 0 0.833387 5.849616 10.917477 23 6 0 2.017887 5.320604 10.392502 24 6 0 2.251800 5.352530 9.013673 25 6 0 1.302024 5.905764 8.169080 26 6 0 0.056824 9.654374 2.746431 27 6 0 1.182326 9.332429 1.990240 28 6 0 1.304670 9.809481 0.695299 29 6 0 0.340856 10.608755 0.103120 30 6 0 -0.787629 10.936439 0.846310 31 6 0 -0.908115 10.458264 2.139704 32 1 0 4.035970 11.799271 6.008444 33 1 0 0.825716 12.505571 3.456208 34 1 0 0.919298 7.960260 5.317123 35 1 0 -2.220499 8.950650 4.131631 36 1 0 -2.756249 7.023435 8.943612 37 1 0 -1.010047 6.833108 10.484839 38 1 0 0.659252 5.832703 11.987169 39 1 0 3.171009 4.943630 8.610085 40 1 0 1.477339 5.927350 7.100001 41 1 0 1.958712 8.715592 2.422282 42 1 0 0.471887 10.964766 -0.911439 43 1 0 -1.573565 11.558391 0.434844 44 1 0 -0.944854 11.045784 4.893643 45 1 0 -0.215955 10.058804 6.173022 46 1 0 -0.485725 6.482548 3.612155 47 1 0 -2.261926 6.493584 3.598136 48 1 0 -1.360952 7.421092 2.387177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896701 0.000000 3 F 8.727227 5.419635 0.000000 4 O 4.652286 4.243739 4.787551 0.000000 5 N 5.466613 3.876689 5.517746 2.838377 0.000000 6 N 5.978013 5.185313 6.114025 3.095704 1.352148 7 N 7.655816 5.296346 5.429122 4.449017 2.190469 8 N 2.553427 5.242807 7.427174 2.771457 4.367526 9 N 9.349807 12.646123 13.145012 8.993033 10.098467 10 C 7.255496 5.830037 6.015710 4.042073 2.082866 11 C 6.608521 3.990765 5.078119 3.763988 1.344946 12 C 4.094854 3.022550 5.800227 2.419319 1.446601 13 C 4.035061 2.885071 4.878640 1.403317 2.487914 14 C 2.848253 2.997880 5.891220 2.440472 3.845626 15 C 3.718695 3.811894 5.633290 2.949669 5.044164 16 C 1.734158 4.212775 7.180145 2.946750 4.274544 17 C 1.718464 6.312753 9.542352 4.991408 5.931360 18 C 2.540032 6.323727 8.796564 4.085665 5.333461 19 C 8.192893 11.534222 12.249959 7.963426 9.106185 20 C 3.986615 7.605369 9.491279 4.753983 6.024911 21 C 4.705218 8.676839 10.828233 6.063593 6.993389 22 C 6.079436 9.900316 11.621283 6.945261 7.892294 23 C 6.761660 10.172927 11.210284 6.748293 7.941781 24 C 6.292601 9.281449 9.924648 5.601965 7.102788 25 C 4.975585 7.967886 8.994048 4.472885 6.095869 26 C 5.262928 2.374751 3.622078 2.357027 2.981267 27 C 6.428719 3.623309 2.346589 2.643853 3.599017 28 C 7.598595 4.076004 1.343638 4.028226 4.600606 29 C 7.840003 3.615091 2.350487 4.941567 5.075976 30 C 6.918833 2.342553 3.607344 4.793814 4.656324 31 C 5.594993 1.355357 4.064570 3.683342 3.646874 32 H 8.051901 6.904986 6.651085 4.770912 3.124341 33 H 6.774441 3.368098 4.859933 4.238438 2.133847 34 H 4.139532 4.783932 5.734631 0.973454 3.216820 35 H 2.846550 2.273831 6.228491 3.356639 4.118211 36 H 2.454832 7.222930 10.621082 6.054070 6.856533 37 H 4.433114 8.678408 11.348398 6.563547 7.238694 38 H 6.778882 10.754290 12.659927 7.962178 8.729995 39 H 7.115255 9.728479 9.772102 5.791013 7.435778 40 H 4.914244 7.362828 8.002582 3.636326 5.619979 41 H 6.572553 4.511694 2.587929 2.244653 3.715157 42 H 8.874306 4.501553 2.594512 5.984735 6.037903 43 H 7.356566 2.554680 4.505876 5.763236 5.390855 44 H 4.133868 2.331845 6.137823 3.359713 2.076116 45 H 3.536103 3.864927 6.737806 2.713838 2.043653 46 H 4.210915 4.653880 5.519026 2.609263 5.163142 47 H 3.469655 4.388376 6.610971 3.934989 5.954094 48 H 4.613221 3.479308 4.914881 3.342473 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457743 6.418054 0.000000 9 N 9.114849 11.203534 7.625494 0.000000 10 C 1.319911 1.359458 5.741827 9.892480 0.000000 11 C 2.203863 1.320522 5.641922 11.270473 2.087289 12 C 2.435436 3.601309 3.344728 9.965386 3.472420 13 C 3.303308 4.372501 2.957969 9.973661 4.272765 14 C 4.627374 5.866912 2.475138 10.038993 5.723439 15 C 5.746361 6.874854 3.182904 10.375880 6.757504 16 C 4.744603 6.429266 1.302479 8.885833 6.003440 17 C 6.063135 8.060014 2.305039 7.760492 7.381461 18 C 5.260538 7.368942 1.379571 6.862789 6.565690 19 C 8.190554 10.336667 6.483218 1.159634 9.053842 20 C 5.623846 7.852345 2.463280 5.388116 6.850056 21 C 6.506177 8.760167 3.726230 4.831179 7.694567 22 C 7.214891 9.469880 4.871034 3.508447 8.295391 23 C 7.143193 9.353009 5.080212 2.595389 8.126996 24 C 6.345986 8.504660 4.247556 3.510245 7.326846 25 C 5.535508 7.715260 2.868337 4.833075 6.648029 26 C 4.006490 4.281190 4.423662 11.317517 4.601622 27 C 4.350194 4.329986 5.192396 11.495501 4.677914 28 C 5.415346 4.865878 6.543584 12.811270 5.495187 29 C 6.108829 5.333365 7.212178 13.893646 6.176447 30 C 5.870047 5.289921 6.683890 13.756017 6.118635 31 C 4.887216 4.783460 5.352541 12.532872 5.380510 32 H 2.098873 2.150929 6.372608 9.604284 1.080691 33 H 3.231962 2.147886 6.119682 12.209831 3.147006 34 H 3.242381 4.981894 1.940920 8.135411 4.357421 35 H 5.105780 6.107534 3.316851 10.932710 6.143381 36 H 6.933338 8.957773 3.347536 7.717336 8.240895 37 H 6.868970 9.080762 4.065249 5.634852 8.084245 38 H 8.032349 10.272237 5.828231 3.489535 9.083004 39 H 6.610612 8.651903 4.887944 3.492834 7.467561 40 H 5.150334 7.212368 2.524437 5.647081 6.232761 41 H 4.139034 4.397026 4.943526 10.696237 4.476675 42 H 7.045738 6.041372 8.287058 14.896817 6.985853 43 H 6.668352 5.972390 7.441552 14.663970 6.893672 44 H 3.259711 3.972871 4.039778 10.880190 4.124335 45 H 2.514036 4.193958 2.734327 9.117755 3.749465 46 H 5.639135 6.896834 3.003293 9.652981 6.632618 47 H 6.652390 7.873261 3.486000 10.573359 7.727701 48 H 6.077915 6.861604 4.185707 11.333289 6.940980 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341566 1.553605 0.000000 14 C 4.761329 2.550059 1.564035 0.000000 15 C 5.836567 3.921454 2.559725 1.535478 0.000000 16 C 5.440352 2.967217 2.521452 1.506361 2.487616 17 C 7.216874 4.772977 4.810985 3.917134 4.685161 18 C 6.660113 4.353722 4.258095 3.669369 4.360601 19 C 10.316032 8.894108 8.894544 8.911578 9.277889 20 C 7.360517 5.317585 5.263888 4.932125 5.495777 21 C 8.329516 6.337131 6.494180 6.138185 6.787867 22 C 9.198839 7.409558 7.556974 7.334842 7.902970 23 C 9.201028 7.604559 7.592210 7.529712 7.943119 24 C 8.332459 6.780501 6.574029 6.590282 6.879183 25 C 7.369307 5.594493 5.325788 5.230656 5.568213 26 C 3.217589 2.512079 1.526223 2.538034 3.004592 27 C 3.594280 3.566206 2.532651 3.629443 3.683478 28 C 4.229616 4.701096 3.806256 4.779600 4.687587 29 C 4.541539 5.062631 4.350431 5.133938 5.129485 30 C 4.243710 4.382537 3.848960 4.427869 4.662690 31 C 3.587118 3.107754 2.563076 3.125045 3.627838 32 H 3.130627 4.458663 5.201515 6.632119 7.611731 33 H 1.080527 2.857293 3.530640 4.814855 5.834480 34 H 4.346111 2.647236 1.924679 2.497889 3.087359 35 H 4.881461 2.752518 2.166794 1.092305 2.155048 36 H 8.141590 5.731110 5.870010 4.953895 5.685164 37 H 8.568765 6.484868 6.782007 6.303504 7.067958 38 H 10.027209 8.261970 8.513440 8.264623 8.883904 39 H 8.584734 7.244478 6.919435 7.065947 7.216362 40 H 6.835247 5.128237 4.622207 4.608479 4.788854 41 H 3.891038 3.804667 2.724047 3.871320 3.833895 42 H 5.365177 6.107079 5.433260 6.185856 6.097882 43 H 4.904048 5.065638 4.698154 5.102209 5.376026 44 H 2.740757 1.090565 2.189780 2.811714 4.229969 45 H 3.310525 1.090417 2.180622 2.759270 4.195804 46 H 6.011859 4.217486 2.779035 2.168628 1.091927 47 H 6.795801 4.716810 3.511150 2.172375 1.092462 48 H 5.800221 4.242995 2.824066 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226546 1.365956 0.000000 19 C 7.735737 6.614332 5.703161 0.000000 20 C 3.596454 2.537604 1.474766 4.228484 0.000000 21 C 4.717112 3.035220 2.503639 3.719982 1.400000 22 C 5.973024 4.411926 3.775584 2.453716 2.420792 23 C 6.316867 5.203222 4.267414 1.435756 2.792729 24 C 5.537978 4.938906 3.764606 2.454495 2.420653 25 C 4.155221 3.756303 2.486662 3.721087 1.399566 26 C 3.866601 6.243144 5.750800 10.267243 6.753481 27 C 4.883230 7.243203 6.559686 10.510773 7.370996 28 C 6.139045 8.536739 7.913699 11.847642 8.752707 29 C 6.585598 8.990668 8.553625 12.890527 9.543807 30 C 5.873358 8.211436 7.955676 12.701656 9.082108 31 C 4.526575 6.845395 6.597959 11.457335 7.748653 32 H 6.796880 7.995172 7.091419 8.860778 7.165890 33 H 5.699450 7.612964 7.191145 11.224679 8.043355 34 H 2.465323 4.208085 3.188211 7.078537 3.782455 35 H 2.119894 4.265970 4.328700 9.791868 5.699096 36 H 3.490294 1.079727 2.208207 6.610747 2.939278 37 H 4.822905 2.753940 2.728920 4.585239 2.160664 38 H 6.860241 5.078133 4.649196 2.674232 3.403876 39 H 6.179567 5.875426 4.633396 2.675613 3.403752 40 H 3.776933 4.022119 2.685669 4.594852 2.150320 41 H 4.905700 7.147536 6.289738 9.754588 6.914158 42 H 7.651009 10.058600 9.631645 13.909729 10.615937 43 H 6.516173 8.768640 8.653607 13.591646 9.855019 44 H 3.360074 5.098178 4.953650 9.792529 6.061730 45 H 2.574941 3.925609 3.505208 8.033379 4.421389 46 H 2.772042 4.808919 4.204789 8.592078 5.104845 47 H 2.697987 4.502216 4.416587 9.465936 5.610544 48 H 3.440247 5.717162 5.413435 10.251425 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407763 1.399462 0.000000 24 C 2.788222 2.425584 1.398894 0.000000 25 C 2.413710 2.788631 2.408003 1.386174 0.000000 26 C 8.008939 9.046836 9.004984 7.912150 6.708780 27 C 8.684989 9.588916 9.348310 8.143217 7.066429 28 C 10.068212 10.972492 10.709550 9.484557 8.431869 29 C 10.821548 11.825494 11.689668 10.520340 9.386249 30 C 10.294536 11.398767 11.425336 10.350072 9.126735 31 C 8.937442 10.065872 10.152129 9.127159 7.871680 32 H 7.919858 8.351859 8.078722 7.333153 6.846621 33 H 9.042463 9.998617 10.057694 9.169795 8.123760 34 H 5.100130 5.985497 5.825303 4.715963 3.535688 35 H 6.793254 8.061659 8.386874 7.535401 6.162832 36 H 2.942339 4.261394 5.271744 5.279904 4.280032 37 H 1.084507 2.133702 3.385939 3.872478 3.401233 38 H 2.147356 1.083905 2.156640 3.407118 3.872506 39 H 3.872200 3.407249 2.156110 1.083987 2.147858 40 H 3.394855 3.872188 3.391297 2.142976 1.083572 41 H 8.246930 9.035957 8.663362 7.405574 6.430556 42 H 11.899700 12.892583 12.728934 11.540067 10.427773 43 H 11.020189 12.176581 12.286719 11.257994 10.001980 44 H 6.998820 8.151618 8.473073 7.720517 6.495902 45 H 5.339605 6.428705 6.726411 6.025623 4.851417 46 H 6.463740 7.450395 7.320607 6.160144 4.928923 47 H 6.816351 7.972981 8.115177 7.141693 5.825874 48 H 7.845061 8.947105 8.939454 7.825687 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824643 2.428642 1.385082 0.000000 30 C 2.442796 2.786063 2.381293 1.390391 0.000000 31 C 1.394799 2.379031 2.720964 2.393794 1.384210 32 H 5.574488 5.511312 6.296727 7.067110 7.117528 33 H 3.037154 3.513554 3.888562 3.882808 3.446248 34 H 3.197240 3.608349 4.992934 5.876643 5.635549 35 H 2.756847 4.038629 4.997278 5.053587 4.097537 36 H 7.296594 8.318246 9.606654 10.029999 9.206160 37 H 8.305463 9.122024 10.490559 11.129264 10.477979 38 H 10.017951 10.604729 11.989065 12.811817 12.339382 39 H 8.140743 8.187720 9.476475 10.605274 10.576426 40 H 5.904418 6.147460 7.491394 8.494910 8.326447 41 H 2.145592 1.081630 2.146355 3.402945 3.867589 42 H 3.907610 3.404261 2.147048 1.083164 2.162606 43 H 3.409821 3.868992 3.377982 2.162605 1.083432 44 H 2.747708 3.986255 4.920864 4.979272 4.051862 45 H 3.461141 4.469729 5.690335 6.120146 5.428712 46 H 3.332314 3.678970 4.773055 5.479247 5.251495 47 H 4.011558 4.744180 5.669414 5.993683 5.430015 48 H 2.669589 3.206093 3.958838 4.274840 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988447 4.161550 0.000000 34 H 4.435702 4.992953 4.912394 0.000000 35 H 2.821883 7.126041 4.730019 3.499227 0.000000 36 H 7.842629 8.806705 8.543764 5.247734 5.211176 37 H 9.099089 8.376346 9.216752 5.630110 6.805324 38 H 10.992044 9.096555 10.831998 7.005972 8.928832 39 H 9.429543 7.383529 9.447000 5.001386 8.073482 40 H 7.129104 6.497504 7.548168 2.760940 5.623662 41 H 3.366817 5.165717 4.088597 3.167177 4.521386 42 H 3.386801 7.828401 4.644956 6.929806 6.061201 43 H 2.135334 7.911379 3.972699 6.557252 4.570018 44 H 2.816152 5.159373 2.707788 3.629719 2.568563 45 H 4.111728 4.597301 3.801687 2.534808 3.068139 46 H 4.260616 7.379394 6.166117 2.657938 3.061180 47 H 4.436048 8.580408 6.760005 3.902082 2.514659 48 H 3.080702 7.836377 5.637045 3.751643 2.474164 36 37 38 39 40 36 H 0.000000 37 H 2.336840 0.000000 38 H 4.727233 2.458530 0.000000 39 H 6.290407 4.956416 4.301636 0.000000 40 H 4.745900 4.297047 4.956070 2.473171 0.000000 41 H 8.223260 8.795573 10.074061 7.347534 5.466907 42 H 11.094007 12.212366 13.883345 11.584419 9.516810 43 H 9.714098 11.119723 13.085304 11.536924 9.243428 44 H 5.988546 7.000883 8.948043 8.245517 6.077286 45 H 4.831431 5.443112 7.240872 6.601198 4.560203 46 H 5.819989 6.901564 8.477861 6.381165 4.040660 47 H 5.394369 7.007793 8.907634 7.552402 5.154201 48 H 6.715045 8.126561 9.938011 8.087093 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950596 2.519672 0.000000 44 H 4.468570 5.976011 4.531990 0.000000 45 H 4.538881 7.175199 6.084287 1.772634 0.000000 46 H 3.518175 6.439736 6.086287 4.761946 4.406861 47 H 4.912610 6.913861 6.011034 4.912794 4.850447 48 H 3.563304 5.176659 4.579744 4.426500 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322638 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5505758682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081226624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000019 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.18D-15 for 2150 333. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2899 1497. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 0.000001923 -0.000000571 2 9 0.000001262 0.000001141 0.000000676 3 9 -0.000000743 0.000000604 -0.000000094 4 8 0.000000440 0.000000619 -0.000000723 5 7 0.000003591 0.000001191 -0.000000311 6 7 0.000000845 -0.000001183 0.000000843 7 7 -0.000000686 -0.000000290 -0.000000655 8 7 -0.000001313 0.000000047 0.000003060 9 7 0.000000534 -0.000003088 -0.000001276 10 6 0.000001478 -0.000002373 0.000000572 11 6 0.000000826 -0.000000661 0.000000253 12 6 -0.000000550 0.000000390 0.000000348 13 6 0.000000970 -0.000000343 -0.000001770 14 6 -0.000000207 0.000000450 0.000000880 15 6 -0.000001461 0.000001661 0.000000034 16 6 -0.000000575 0.000000007 0.000001115 17 6 0.000000884 0.000001177 0.000000561 18 6 0.000002063 -0.000000092 -0.000002215 19 6 -0.000002079 -0.000001897 -0.000001108 20 6 0.000000948 -0.000001012 -0.000001879 21 6 0.000000890 -0.000000027 -0.000000889 22 6 0.000000829 -0.000001816 -0.000000888 23 6 0.000000365 -0.000001449 -0.000002974 24 6 -0.000001078 -0.000000877 -0.000000199 25 6 -0.000002095 -0.000001258 -0.000000238 26 6 -0.000001878 0.000002456 0.000000304 27 6 -0.000000939 0.000000014 0.000000611 28 6 -0.000000836 -0.000000025 -0.000001295 29 6 -0.000000183 0.000001316 0.000000184 30 6 -0.000000480 0.000001123 0.000002637 31 6 0.000000105 0.000001001 0.000000148 32 1 0.000001853 -0.000001638 -0.000000377 33 1 0.000001957 0.000000133 0.000001477 34 1 -0.000000635 -0.000000335 0.000000373 35 1 -0.000000504 0.000001749 0.000000768 36 1 -0.000000001 0.000000263 0.000000984 37 1 0.000000130 -0.000000691 0.000000078 38 1 0.000000563 -0.000001538 -0.000000293 39 1 -0.000000784 -0.000001778 -0.000001155 40 1 -0.000000812 -0.000000834 -0.000000462 41 1 -0.000000288 -0.000000261 -0.000000056 42 1 -0.000000433 0.000001212 0.000000451 43 1 0.000000257 0.000001563 0.000001050 44 1 0.000000986 0.000000184 0.000000544 45 1 0.000000997 0.000000187 0.000001422 46 1 -0.000001080 0.000000618 -0.000000193 47 1 -0.000001351 0.000001369 0.000000017 48 1 -0.000001185 0.000001069 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003110 RMS 0.000000509 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= 4.09D-10 DEPred=-2.38D-11 R=-1.72D+01 Trust test=-1.72D+01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00401 0.00502 0.00793 Eigenvalues --- 0.00853 0.00897 0.00959 0.01381 0.01614 Eigenvalues --- 0.01640 0.01837 0.01866 0.01917 0.01947 Eigenvalues --- 0.02069 0.02099 0.02133 0.02154 0.02161 Eigenvalues --- 0.02194 0.02222 0.02248 0.02275 0.02298 Eigenvalues --- 0.02343 0.02461 0.02541 0.02610 0.02737 Eigenvalues --- 0.02809 0.03293 0.03644 0.04528 0.04810 Eigenvalues --- 0.04970 0.05055 0.05342 0.05433 0.05563 Eigenvalues --- 0.05655 0.05858 0.05999 0.07076 0.07437 Eigenvalues --- 0.07615 0.08216 0.08686 0.09598 0.11711 Eigenvalues --- 0.12715 0.13725 0.14302 0.14654 0.14796 Eigenvalues --- 0.15341 0.15460 0.15614 0.15889 0.15944 Eigenvalues --- 0.15974 0.16006 0.16142 0.16663 0.17338 Eigenvalues --- 0.17780 0.17936 0.19426 0.20120 0.20690 Eigenvalues --- 0.21270 0.21772 0.22216 0.22284 0.22415 Eigenvalues --- 0.22709 0.23416 0.23667 0.24207 0.24604 Eigenvalues --- 0.24873 0.25300 0.26318 0.27924 0.28514 Eigenvalues --- 0.28786 0.29003 0.30096 0.30538 0.31306 Eigenvalues --- 0.31779 0.33274 0.33673 0.34131 0.34375 Eigenvalues --- 0.34552 0.34749 0.35082 0.35125 0.35361 Eigenvalues --- 0.35434 0.35477 0.35549 0.35605 0.35686 Eigenvalues --- 0.35840 0.36146 0.36163 0.36316 0.36841 Eigenvalues --- 0.37654 0.38224 0.38951 0.40034 0.41641 Eigenvalues --- 0.42334 0.42582 0.43683 0.44422 0.44541 Eigenvalues --- 0.45205 0.46114 0.46646 0.47048 0.47787 Eigenvalues --- 0.48234 0.49053 0.49612 0.49861 0.51300 Eigenvalues --- 0.52403 0.53103 0.53741 0.55339 0.60897 Eigenvalues --- 0.62701 0.65319 1.26790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-1.31242626D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02256 0.08292 0.62332 0.03219 0.23901 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11369 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09197 0.00000 -0.00001 0.00000 -0.00001 2.09196 A58 2.09376 0.00000 0.00001 0.00000 0.00001 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00001 0.00000 0.00001 -3.13458 D113 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.513770D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991754 7.925977 6.672889 2 9 0 -2.016732 10.808378 2.836414 3 9 0 2.401844 9.484266 -0.008818 4 8 0 1.073548 8.395180 4.459980 5 7 0 1.118795 11.162730 5.088447 6 7 0 2.141135 10.899703 5.933397 7 7 0 2.716612 12.529641 4.474702 8 7 0 -0.509362 7.358206 6.484855 9 7 0 3.786672 4.284834 11.984555 10 6 0 3.070461 11.743895 5.526140 11 6 0 1.482699 12.129613 4.227291 12 6 0 -0.105874 10.394594 5.141455 13 6 0 -0.065421 9.168562 4.188090 14 6 0 -1.363906 8.315539 4.368355 15 6 0 -1.368309 7.099390 3.430988 16 6 0 -1.496641 7.856811 5.797016 17 6 0 -2.208041 7.236955 8.038233 18 6 0 -0.889386 7.009071 7.764266 19 6 0 2.996917 4.748041 11.272882 20 6 0 0.111146 6.432784 8.681739 21 6 0 -0.107152 6.404045 10.064317 22 6 0 0.833377 5.849620 10.917480 23 6 0 2.017878 5.320602 10.392513 24 6 0 2.251798 5.352520 9.013687 25 6 0 1.302027 5.905750 8.169085 26 6 0 0.056820 9.654380 2.746427 27 6 0 1.182319 9.332438 1.990229 28 6 0 1.304654 9.809493 0.695286 29 6 0 0.340835 10.608766 0.103117 30 6 0 -0.787648 10.936444 0.846315 31 6 0 -0.908124 10.458266 2.139707 32 1 0 4.035981 11.799262 6.008426 33 1 0 0.825708 12.505576 3.456221 34 1 0 0.919315 7.960264 5.317111 35 1 0 -2.220489 8.950642 4.131627 36 1 0 -2.756233 7.023452 8.943614 37 1 0 -1.010050 6.833117 10.484827 38 1 0 0.659238 5.832709 11.987171 39 1 0 3.171009 4.943616 8.610107 40 1 0 1.477346 5.927328 7.100008 41 1 0 1.958711 8.715605 2.422268 42 1 0 0.471859 10.964783 -0.911441 43 1 0 -1.573589 11.558392 0.434855 44 1 0 -0.944853 11.045774 4.893645 45 1 0 -0.215948 10.058796 6.173024 46 1 0 -0.485711 6.482540 3.612156 47 1 0 -2.261913 6.493576 3.598125 48 1 0 -1.360931 7.421083 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652290 4.243739 4.787550 0.000000 5 N 5.466593 3.876693 5.517750 2.838371 0.000000 6 N 5.977996 5.185316 6.114029 3.095696 1.352148 7 N 7.655794 5.296345 5.429119 4.449004 2.190467 8 N 2.553428 5.242802 7.427183 2.771469 4.367523 9 N 9.349801 12.646130 13.145068 8.993064 10.098481 10 C 7.255479 5.830038 6.015707 4.042060 2.082865 11 C 6.608497 3.990766 5.078120 3.763979 1.344945 12 C 4.094833 3.022550 5.800229 2.419318 1.446603 13 C 4.035055 2.885071 4.878637 1.403316 2.487914 14 C 2.848250 2.997878 5.891217 2.440475 3.845626 15 C 3.718702 3.811897 5.633290 2.949672 5.044164 16 C 1.734157 4.212767 7.180147 2.946757 4.274539 17 C 1.718465 6.312731 9.542352 4.991413 5.931339 18 C 2.540034 6.323714 8.796569 4.085672 5.333449 19 C 8.192887 11.534225 12.250008 7.963454 9.106197 20 C 3.986614 7.605360 9.491292 4.753995 6.024907 21 C 4.705209 8.676821 10.828245 6.063602 6.993377 22 C 6.079428 9.900304 11.621305 6.945276 7.892289 23 C 6.761656 10.172924 11.210317 6.748313 7.941784 24 C 6.292603 9.281456 9.924688 5.601990 7.102798 25 C 4.975588 7.967892 8.994080 4.472910 6.095880 26 C 5.262916 2.374748 3.622078 2.357029 2.981269 27 C 6.428710 3.623307 2.346590 2.643852 3.599022 28 C 7.598585 4.076004 1.343637 4.028227 4.600615 29 C 7.839987 3.615090 2.350487 4.941567 5.075984 30 C 6.918811 2.342551 3.607344 4.793813 4.656330 31 C 5.594974 1.355356 4.064570 3.683343 3.646881 32 H 8.051888 6.904987 6.651078 4.770898 3.124341 33 H 6.774415 3.368102 4.859939 4.238433 2.133846 34 H 4.139537 4.783929 5.734632 0.973454 3.216811 35 H 2.846542 2.273824 6.228483 3.356641 4.118211 36 H 2.454835 7.222909 10.621083 6.054075 6.856513 37 H 4.433099 8.678383 11.348401 6.563551 7.238678 38 H 6.778872 10.754276 12.659949 7.962193 8.729989 39 H 7.115261 9.728495 9.772154 5.791044 7.435796 40 H 4.914253 7.362843 8.002619 3.636357 5.619998 41 H 6.572548 4.511692 2.587931 2.244650 3.715157 42 H 8.874290 4.501552 2.594513 5.984735 6.037911 43 H 7.356541 2.554679 4.505875 5.763235 5.390862 44 H 4.133842 2.331841 6.137820 3.359711 2.076118 45 H 3.536083 3.864927 6.737811 2.713842 2.043653 46 H 4.210920 4.653888 5.519038 2.609269 5.163144 47 H 3.469671 4.388374 6.610968 3.934996 5.954095 48 H 4.613228 3.479319 4.914873 3.342468 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457739 6.418049 0.000000 9 N 9.114866 11.203560 7.625498 0.000000 10 C 1.319911 1.359459 5.741823 9.892505 0.000000 11 C 2.203863 1.320521 5.641917 11.270492 2.087289 12 C 2.435438 3.601307 3.344724 9.965395 3.472420 13 C 3.303307 4.372494 2.957973 9.973680 4.272759 14 C 4.627372 5.866906 2.475137 10.039000 5.723434 15 C 5.746357 6.874848 3.182905 10.375888 6.757497 16 C 4.744598 6.429258 1.302479 8.885834 6.003434 17 C 6.063116 8.059992 2.305037 7.760480 7.381442 18 C 5.260528 7.368930 1.379567 6.862786 6.565679 19 C 8.190568 10.336688 6.483221 1.159634 9.053862 20 C 5.623842 7.852342 2.463277 5.388114 6.850054 21 C 6.506169 8.760158 3.726224 4.831173 7.694561 22 C 7.214891 9.469880 4.871031 3.508440 8.295394 23 C 7.143198 9.353019 5.080212 2.595390 8.127005 24 C 6.345996 8.504675 4.247560 3.510249 7.326859 25 C 5.535519 7.715273 2.868342 4.833078 6.648041 26 C 4.006492 4.281185 4.423667 11.317545 4.601620 27 C 4.350199 4.329985 5.192402 11.495543 4.677914 28 C 5.415355 4.865882 6.543590 12.811317 5.495192 29 C 6.108837 5.333369 7.212181 13.893684 6.176452 30 C 5.870053 5.289924 6.683888 13.756042 6.118639 31 C 4.887221 4.783462 5.352541 12.532892 5.380512 32 H 2.098875 2.150930 6.372606 9.604316 1.080692 33 H 3.231962 2.147882 6.119678 12.209848 3.147005 34 H 3.242369 4.981881 1.940932 8.135436 4.357406 35 H 5.105779 6.107528 3.316850 10.932714 6.143377 36 H 6.933320 8.957751 3.347534 7.717315 8.240877 37 H 6.868960 9.080749 4.065241 5.634845 8.084237 38 H 8.032349 10.272238 5.828228 3.489523 9.083008 39 H 6.610627 8.651926 4.887951 3.492840 7.467580 40 H 5.150351 7.212388 2.524447 5.647085 6.232778 41 H 4.139033 4.397018 4.943534 10.696284 4.476667 42 H 7.045746 6.041377 8.287062 14.896859 6.985857 43 H 6.668359 5.972395 7.441549 14.663990 6.893678 44 H 3.259715 3.972870 4.039773 10.880195 4.124338 45 H 2.514037 4.193957 2.734322 9.117757 3.749466 46 H 5.639132 6.896831 3.003290 9.652991 6.632612 47 H 6.652389 7.873256 3.486005 10.573369 7.727696 48 H 6.077909 6.861596 4.185706 11.333297 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836564 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967210 2.521453 1.506360 2.487618 17 C 7.216851 4.772956 4.810980 3.917131 4.685166 18 C 6.660099 4.353710 4.258093 3.669365 4.360599 19 C 10.316047 8.894114 8.894561 8.911583 9.277896 20 C 7.360511 5.317579 5.263891 4.932122 5.495775 21 C 8.329503 6.337117 6.494178 6.138178 6.787863 22 C 9.198834 7.409551 7.556977 7.334838 7.902968 23 C 9.201033 7.604559 7.592220 7.529713 7.943121 24 C 8.332472 6.780509 6.574045 6.590288 6.879190 25 C 7.369318 5.594501 5.325803 5.230662 5.568216 26 C 3.217587 2.512080 1.526222 2.538033 3.004595 27 C 3.594282 3.566208 2.532647 3.629439 3.683475 28 C 4.229623 4.701101 3.806255 4.779597 4.687585 29 C 4.541546 5.062634 4.350429 5.133934 5.129484 30 C 4.243716 4.382538 3.848957 4.427864 4.662690 31 C 3.587122 3.107756 2.563075 3.125042 3.627839 32 H 3.130627 4.458665 5.201510 6.632114 7.611723 33 H 1.080525 2.857291 3.530638 4.814853 5.834483 34 H 4.346100 2.647231 1.924677 2.497890 3.087359 35 H 4.881456 2.752516 2.166793 1.092306 2.155049 36 H 8.141567 5.731091 5.870006 4.953893 5.685169 37 H 8.568747 6.484850 6.782001 6.303493 7.067949 38 H 10.027204 8.261962 8.513444 8.264618 8.883901 39 H 8.584755 7.244492 6.919457 7.065959 7.216373 40 H 6.835267 5.128253 4.622229 4.608491 4.788861 41 H 3.891034 3.804667 2.724042 3.871316 3.833892 42 H 5.365184 6.107082 5.433258 6.185853 6.097882 43 H 4.904056 5.065639 4.698151 5.102204 5.376025 44 H 2.740755 1.090564 2.189779 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759273 4.195805 46 H 6.011860 4.217486 2.779039 2.168628 1.091927 47 H 6.795798 4.716811 3.511151 2.172376 1.092462 48 H 5.800218 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035208 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938903 3.764605 2.454499 2.420651 25 C 4.155225 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243136 5.750798 10.267267 6.753486 27 C 4.883229 7.243199 6.559687 10.510810 7.371005 28 C 6.139045 8.536735 7.913700 11.847683 8.752717 29 C 6.585595 8.990658 8.553622 12.890559 9.543811 30 C 5.873350 8.211420 7.955667 12.701675 9.082106 31 C 4.526569 6.845380 6.597951 11.457352 7.748651 32 H 6.796876 7.995159 7.091413 8.860805 7.165893 33 H 5.699443 7.612939 7.191131 11.224692 8.043348 34 H 2.465330 4.208091 3.188218 7.078560 3.782466 35 H 2.119892 4.265964 4.328695 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753922 2.728914 4.585233 2.160665 38 H 6.860235 5.078120 4.649193 2.674221 3.403877 39 H 6.179575 5.875425 4.633396 2.675618 3.403750 40 H 3.776942 4.022122 2.685671 4.594856 2.150317 41 H 4.905701 7.147537 6.289742 9.754630 6.914170 42 H 7.651005 10.058590 9.631642 13.909764 10.615943 43 H 6.516164 8.768621 8.653596 13.591661 9.855014 44 H 3.360065 5.098154 4.953636 9.792531 6.061722 45 H 2.574936 3.925586 3.505195 8.033379 4.421380 46 H 2.772041 4.808921 4.204784 8.592085 5.104840 47 H 2.697994 4.502230 4.416593 9.465943 5.610547 48 H 3.440249 5.717166 5.413432 10.251431 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008938 9.046842 9.004999 7.912173 6.708799 27 C 8.684994 9.588930 9.348335 8.143248 7.066455 28 C 10.068218 10.972508 10.709576 9.484591 8.431896 29 C 10.821547 11.825502 11.689688 10.520368 9.386271 30 C 10.294526 11.398765 11.425346 10.350091 9.126750 31 C 8.937433 10.065870 10.152137 9.127176 7.871694 32 H 7.919859 8.351869 8.078737 7.333170 6.846637 33 H 9.042447 9.998610 10.057697 9.169808 8.123772 34 H 5.100139 5.985510 5.825320 4.715984 3.535711 35 H 6.793244 8.061652 8.386873 7.535406 6.162837 36 H 2.942324 4.261376 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246940 9.035976 8.663391 7.405609 6.430585 42 H 11.899700 12.892593 12.728956 11.540097 10.427797 43 H 11.020176 12.176576 12.286725 11.258010 10.001992 44 H 6.998803 8.151608 8.473070 7.720522 6.495908 45 H 5.339588 6.428694 6.726406 6.025626 4.851422 46 H 6.463734 7.450392 7.320608 6.160149 4.928924 47 H 6.816352 7.972983 8.115182 7.141701 5.825880 48 H 7.845055 8.947102 8.939455 7.825692 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574484 5.511309 6.296728 7.067111 7.117530 33 H 3.037155 3.513561 3.888574 3.882820 3.446259 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756839 4.038620 4.997269 5.053577 4.097525 36 H 7.296587 8.318243 9.606650 10.029989 9.206143 37 H 8.305455 9.122022 10.490557 11.129255 10.477961 38 H 10.017956 10.604743 11.989080 12.811824 12.339378 39 H 8.140775 8.187761 9.476520 10.605314 10.576455 40 H 5.904446 6.147492 7.491427 8.494939 8.326470 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986252 4.920863 4.979270 4.051857 45 H 3.461145 4.469734 5.690342 6.120151 5.428714 46 H 3.332326 3.678978 4.773065 5.479258 5.251504 47 H 4.011558 4.744175 5.669407 5.993676 5.430008 48 H 2.669588 3.206082 3.958829 4.274838 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419458 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992938 4.912387 0.000000 35 H 2.821874 7.126039 4.730016 3.499227 0.000000 36 H 7.842614 8.806693 8.543739 5.247741 5.211171 37 H 9.099073 8.376347 9.216730 5.630115 6.805309 38 H 10.992040 9.096567 10.831989 7.005985 8.928825 39 H 9.429569 7.383549 9.447022 5.001411 8.073493 40 H 7.129127 6.497521 7.548190 2.760969 5.623673 41 H 3.366816 5.165706 4.088598 3.167176 4.521378 42 H 3.386801 7.828403 4.644968 6.929806 6.061191 43 H 2.135332 7.911384 3.972711 6.557250 4.570007 44 H 2.816148 5.159378 2.707785 3.629713 2.568560 45 H 4.111731 4.597305 3.801684 2.534807 3.068142 46 H 4.260626 7.379386 6.166125 2.657938 3.061181 47 H 4.436044 8.580403 6.760006 3.902088 2.514659 48 H 3.080707 7.836364 5.637050 3.751637 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290400 4.956414 4.301633 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795576 10.074080 7.347579 5.466942 42 H 11.093997 12.212357 13.883353 11.584461 9.516841 43 H 9.714078 11.119701 13.085296 11.536950 9.243449 44 H 5.988524 7.000861 8.948031 8.245529 6.077300 45 H 4.831410 5.443092 7.240861 6.601206 4.560216 46 H 5.819992 6.901554 8.477858 6.381176 4.040664 47 H 5.394383 7.007790 8.907635 7.552415 5.154209 48 H 6.715051 8.126552 9.938008 8.087103 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976007 4.531986 0.000000 45 H 4.538885 7.175203 6.084289 1.772636 0.000000 46 H 3.518182 6.439749 6.086295 4.761946 4.406861 47 H 4.912608 6.913854 6.011026 4.912792 4.850451 48 H 3.563291 5.176657 4.579748 4.426502 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511140079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086607928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2709 2643. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000117 0.000001038 0.000000736 2 9 0.000000316 0.000001558 0.000001016 3 9 -0.000000926 0.000000165 -0.000000325 4 8 -0.000000358 -0.000000143 -0.000000169 5 7 0.000000952 -0.000000283 0.000000300 6 7 0.000001133 -0.000000920 0.000000212 7 7 0.000001485 -0.000000844 0.000000202 8 7 -0.000000111 0.000000275 -0.000000234 9 7 -0.000000215 -0.000002730 -0.000001881 10 6 0.000001278 -0.000001056 -0.000000125 11 6 0.000001427 -0.000000226 0.000000447 12 6 0.000000751 0.000000152 0.000000458 13 6 -0.000000017 0.000000440 0.000000254 14 6 -0.000000327 0.000000978 0.000000415 15 6 -0.000001061 0.000001107 0.000000143 16 6 -0.000000263 0.000000842 0.000000226 17 6 0.000000021 0.000000414 0.000000257 18 6 -0.000000294 0.000000077 0.000000305 19 6 -0.000000068 -0.000002375 -0.000001165 20 6 -0.000000172 -0.000000527 -0.000000174 21 6 0.000000201 -0.000000783 -0.000000383 22 6 0.000000184 -0.000001292 -0.000000696 23 6 -0.000000328 -0.000001669 -0.000000974 24 6 -0.000000477 -0.000001548 -0.000001242 25 6 -0.000000310 -0.000000952 -0.000000731 26 6 -0.000000181 0.000000652 0.000000313 27 6 -0.000000425 0.000000347 -0.000000124 28 6 -0.000000610 0.000000574 0.000000125 29 6 -0.000000455 0.000001092 0.000000431 30 6 -0.000000032 0.000001429 0.000000665 31 6 0.000000029 0.000001189 0.000000764 32 1 0.000001485 -0.000001672 -0.000000225 33 1 0.000001200 0.000000156 0.000000637 34 1 -0.000000251 -0.000000216 -0.000000255 35 1 -0.000000144 0.000001333 0.000000711 36 1 0.000000232 0.000000602 0.000000405 37 1 0.000000509 -0.000000432 -0.000000017 38 1 0.000000444 -0.000001444 -0.000000623 39 1 -0.000000757 -0.000001839 -0.000001419 40 1 -0.000000688 -0.000000795 -0.000000848 41 1 -0.000000688 -0.000000092 -0.000000387 42 1 -0.000000527 0.000001203 0.000000453 43 1 0.000000075 0.000001834 0.000001071 44 1 0.000000900 0.000000713 0.000000799 45 1 0.000000840 0.000000099 0.000000450 46 1 -0.000001346 0.000000739 -0.000000216 47 1 -0.000001327 0.000001474 0.000000237 48 1 -0.000001223 0.000001353 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002730 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000342 RMS 0.000000084 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -2.31D-10 DEPred=-1.51D-10 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00056 0.00152 0.00314 0.00483 0.00605 Eigenvalues --- 0.00648 0.00693 0.01075 0.01425 0.01625 Eigenvalues --- 0.01717 0.01800 0.01869 0.01934 0.01995 Eigenvalues --- 0.02053 0.02076 0.02125 0.02144 0.02148 Eigenvalues --- 0.02170 0.02214 0.02218 0.02292 0.02303 Eigenvalues --- 0.02387 0.02390 0.02540 0.02674 0.02773 Eigenvalues --- 0.02927 0.03378 0.03699 0.04202 0.04581 Eigenvalues --- 0.04723 0.04977 0.05082 0.05394 0.05444 Eigenvalues --- 0.05557 0.05787 0.06076 0.06687 0.07400 Eigenvalues --- 0.08118 0.08419 0.09225 0.09442 0.11661 Eigenvalues --- 0.12448 0.13699 0.14052 0.14666 0.14994 Eigenvalues --- 0.15323 0.15527 0.15641 0.15816 0.15949 Eigenvalues --- 0.16014 0.16045 0.16138 0.16335 0.17550 Eigenvalues --- 0.17875 0.18762 0.19095 0.20128 0.20969 Eigenvalues --- 0.21172 0.21842 0.22216 0.22536 0.22666 Eigenvalues --- 0.22966 0.23499 0.23872 0.24222 0.24922 Eigenvalues --- 0.24945 0.25358 0.27214 0.27486 0.28553 Eigenvalues --- 0.28776 0.29572 0.30148 0.30375 0.31381 Eigenvalues --- 0.31985 0.32266 0.33863 0.34354 0.34462 Eigenvalues --- 0.34646 0.34851 0.34989 0.35286 0.35407 Eigenvalues --- 0.35486 0.35517 0.35586 0.35617 0.35648 Eigenvalues --- 0.35853 0.36055 0.36173 0.36587 0.36762 Eigenvalues --- 0.38313 0.38904 0.39319 0.40202 0.41587 Eigenvalues --- 0.42168 0.43526 0.44294 0.44750 0.44864 Eigenvalues --- 0.45794 0.46185 0.46741 0.47464 0.48290 Eigenvalues --- 0.48508 0.49815 0.50060 0.50402 0.51837 Eigenvalues --- 0.52684 0.53388 0.54344 0.55274 0.59879 Eigenvalues --- 0.62325 0.67786 1.27061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-4.63803177D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68671 0.09065 -0.29820 0.49607 0.02477 Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.096703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991752 7.925997 6.672900 2 9 0 -2.016734 10.808378 2.836402 3 9 0 2.401843 9.484239 -0.008817 4 8 0 1.073547 8.395193 4.459988 5 7 0 1.118795 11.162740 5.088448 6 7 0 2.141117 10.899725 5.933422 7 7 0 2.716627 12.529634 4.474708 8 7 0 -0.509363 7.358213 6.484859 9 7 0 3.786679 4.284814 11.984537 10 6 0 3.070454 11.743907 5.526169 11 6 0 1.482718 12.129604 4.227281 12 6 0 -0.105879 10.394609 5.141450 13 6 0 -0.065424 9.168572 4.188092 14 6 0 -1.363908 8.315549 4.368361 15 6 0 -1.368315 7.099400 3.430995 16 6 0 -1.496642 7.856823 5.797022 17 6 0 -2.208036 7.236970 8.038241 18 6 0 -0.889384 7.009079 7.764269 19 6 0 2.996921 4.748026 11.272870 20 6 0 0.111148 6.432785 8.681738 21 6 0 -0.107160 6.404015 10.064314 22 6 0 0.833370 5.849584 10.917473 23 6 0 2.017881 5.320593 10.392504 24 6 0 2.251812 5.352543 9.013681 25 6 0 1.302039 5.905776 8.169083 26 6 0 0.056818 9.654380 2.746426 27 6 0 1.182316 9.332430 1.990231 28 6 0 1.304652 9.809472 0.695284 29 6 0 0.340832 10.608739 0.103107 30 6 0 -0.787650 10.936424 0.846302 31 6 0 -0.908127 10.458260 2.139699 32 1 0 4.035965 11.799281 6.008473 33 1 0 0.825743 12.505556 3.456191 34 1 0 0.919310 7.960276 5.317118 35 1 0 -2.220491 8.950654 4.131633 36 1 0 -2.756227 7.023468 8.943623 37 1 0 -1.010068 6.833064 10.484826 38 1 0 0.659222 5.832648 11.987163 39 1 0 3.171032 4.943660 8.610101 40 1 0 1.477366 5.927377 7.100008 41 1 0 1.958709 8.715602 2.422277 42 1 0 0.471857 10.964746 -0.911455 43 1 0 -1.573591 11.558368 0.434835 44 1 0 -0.944853 11.045792 4.893631 45 1 0 -0.215960 10.058817 6.173021 46 1 0 -0.485715 6.482551 3.612159 47 1 0 -2.261917 6.493585 3.598137 48 1 0 -1.360942 7.421091 2.387178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652287 4.243740 4.787547 0.000000 5 N 5.466588 3.876703 5.517761 2.838366 0.000000 6 N 5.977979 5.185326 6.114064 3.095706 1.352147 7 N 7.655789 5.296364 5.429136 4.448992 2.190466 8 N 2.553428 5.242808 7.427175 2.771468 4.367526 9 N 9.349803 12.646140 13.145049 8.993061 10.098491 10 C 7.255464 5.830055 6.015746 4.042061 2.082865 11 C 6.608498 3.990782 5.078117 3.763961 1.344944 12 C 4.094831 3.022552 5.800232 2.419318 1.446603 13 C 4.035054 2.885072 4.878636 1.403317 2.487915 14 C 2.848249 2.997878 5.891214 2.440477 3.845625 15 C 3.718703 3.811890 5.633281 2.949677 5.044164 16 C 1.734157 4.212772 7.180142 2.946757 4.274538 17 C 1.718466 6.312740 9.542345 4.991410 5.931337 18 C 2.540035 6.323722 8.796560 4.085669 5.333451 19 C 8.192889 11.534236 12.249991 7.963452 9.106206 20 C 3.986615 7.605370 9.491281 4.753992 6.024912 21 C 4.705209 8.676843 10.828243 6.063608 6.993402 22 C 6.079428 9.900325 11.621301 6.945281 7.892314 23 C 6.761657 10.172934 11.210301 6.748310 7.941792 24 C 6.292605 9.281454 9.924661 5.601978 7.102786 25 C 4.975590 7.967888 8.994054 4.472896 6.095864 26 C 5.262916 2.374747 3.622078 2.357029 2.981277 27 C 6.428708 3.623307 2.346590 2.643850 3.599030 28 C 7.598583 4.076004 1.343637 4.028224 4.600627 29 C 7.839987 3.615090 2.350487 4.941565 5.075999 30 C 6.918813 2.342550 3.607344 4.793812 4.656345 31 C 5.594976 1.355356 4.064570 3.683343 3.646892 32 H 8.051869 6.905004 6.651131 4.770906 3.124342 33 H 6.774426 3.368119 4.859910 4.238407 2.133845 34 H 4.139532 4.783930 5.734627 0.973455 3.216809 35 H 2.846542 2.273825 6.228484 3.356641 4.118210 36 H 2.454835 7.222918 10.621076 6.054072 6.856511 37 H 4.433098 8.678415 11.348410 6.563565 7.238719 38 H 6.778872 10.754304 12.659952 7.962203 8.730026 39 H 7.115264 9.728485 9.772116 5.791024 7.435770 40 H 4.914256 7.362828 8.002582 3.636329 5.619962 41 H 6.572544 4.511692 2.587931 2.244647 3.715159 42 H 8.874290 4.501552 2.594514 5.984733 6.037927 43 H 7.356545 2.554679 4.505875 5.763234 5.390879 44 H 4.133850 2.331842 6.137819 3.359711 2.076119 45 H 3.536074 3.864926 6.737815 2.713845 2.043652 46 H 4.210925 4.653880 5.519020 2.609274 5.163143 47 H 3.469673 4.388370 6.610959 3.934999 5.954095 48 H 4.613228 3.479307 4.914868 3.342477 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418045 0.000000 9 N 9.114873 11.203553 7.625498 0.000000 10 C 1.319911 1.359459 5.741818 9.892500 0.000000 11 C 2.203863 1.320521 5.641916 11.270492 2.087290 12 C 2.435437 3.601307 3.344734 9.965412 3.472420 13 C 3.303315 4.372492 2.957976 9.973683 4.272766 14 C 4.627374 5.866906 2.475137 10.039000 5.723436 15 C 5.746366 6.874847 3.182902 10.375882 6.757504 16 C 4.744592 6.429254 1.302479 8.885835 6.003428 17 C 6.063100 8.059985 2.305036 7.760482 7.381426 18 C 5.260520 7.368925 1.379566 6.862787 6.565669 19 C 8.190574 10.336682 6.483221 1.159634 9.053857 20 C 5.623840 7.852336 2.463276 5.388115 6.850046 21 C 6.506184 8.760175 3.726226 4.831174 7.694572 22 C 7.214907 9.469896 4.871033 3.508442 8.295405 23 C 7.143201 9.353012 5.080212 2.595390 8.126998 24 C 6.345981 8.504644 4.247557 3.510249 7.326831 25 C 5.535500 7.715242 2.868338 4.833078 6.648012 26 C 4.006512 4.281195 4.423666 11.317544 4.601640 27 C 4.350227 4.329994 5.192397 11.495533 4.677942 28 C 5.415387 4.865902 6.543585 12.811305 5.495229 29 C 6.108869 5.333398 7.212178 13.893677 6.176491 30 C 5.870078 5.289953 6.683888 13.756041 6.118672 31 C 4.887240 4.783482 5.352543 12.532895 5.380536 32 H 2.098876 2.150930 6.372600 9.604307 1.080692 33 H 3.231962 2.147882 6.119679 12.209849 3.147005 34 H 3.242376 4.981870 1.940929 8.135435 4.357406 35 H 5.105776 6.107531 3.316851 10.932715 6.143378 36 H 6.933301 8.957745 3.347533 7.717318 8.240858 37 H 6.868987 9.080786 4.065246 5.634846 8.084264 38 H 8.032376 10.272269 5.828232 3.489525 9.083031 39 H 6.610601 8.651876 4.887947 3.492838 7.467537 40 H 5.150314 7.212334 2.524439 5.647084 6.232729 41 H 4.139059 4.397016 4.943527 10.696269 4.476690 42 H 7.045779 6.041409 8.287058 14.896850 6.985900 43 H 6.668383 5.972428 7.441550 14.663993 6.893711 44 H 3.259710 3.972872 4.039788 10.880218 4.124337 45 H 2.514030 4.193956 2.734335 9.117782 3.749461 46 H 5.639143 6.896825 3.003290 9.652984 6.632619 47 H 6.652393 7.873256 3.486000 10.573357 7.727701 48 H 6.077924 6.861601 4.185705 11.333293 6.940985 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761323 2.550058 1.564036 0.000000 15 C 5.836558 3.921454 2.559725 1.535478 0.000000 16 C 5.440343 2.967213 2.521454 1.506361 2.487618 17 C 7.216852 4.772960 4.810980 3.917130 4.685166 18 C 6.660100 4.353720 4.258095 3.669364 4.360596 19 C 10.316048 8.894132 8.894564 8.911583 9.277890 20 C 7.360513 5.317592 5.263893 4.932121 5.495770 21 C 8.329528 6.337147 6.494191 6.138181 6.787857 22 C 9.198857 7.409580 7.556989 7.334841 7.902962 23 C 9.201034 7.604575 7.592223 7.529713 7.943116 24 C 8.332449 6.780509 6.574038 6.590284 6.879187 25 C 7.369294 5.594499 5.325795 5.230657 5.568214 26 C 3.217586 2.512081 1.526222 2.538032 3.004590 27 C 3.594276 3.566210 2.532646 3.629436 3.683468 28 C 4.229625 4.701104 3.806254 4.779594 4.687575 29 C 4.541557 5.062638 4.350428 5.133931 5.129472 30 C 4.243732 4.382542 3.848956 4.427861 4.662678 31 C 3.587134 3.107759 2.563075 3.125041 3.627831 32 H 3.130628 4.458666 5.201519 6.632118 7.611735 33 H 1.080525 2.857292 3.530626 4.814850 5.834470 34 H 4.346087 2.647234 1.924677 2.497888 3.087360 35 H 4.881458 2.752512 2.166793 1.092306 2.155050 36 H 8.141570 5.731095 5.870006 4.953893 5.685168 37 H 8.568792 6.484892 6.782022 6.303500 7.067943 38 H 10.027242 8.262000 8.513461 8.264624 8.883894 39 H 8.584714 7.244483 6.919443 7.065952 7.216372 40 H 6.835218 5.128233 4.622208 4.608482 4.788861 41 H 3.891018 3.804667 2.724041 3.871314 3.833889 42 H 5.365197 6.107086 5.433257 6.185849 6.097869 43 H 4.904078 5.065643 4.698151 5.102202 5.376012 44 H 2.740761 1.090564 2.189779 2.811715 4.229968 45 H 3.310524 1.090418 2.180629 2.759269 4.195805 46 H 6.011848 4.217488 2.779038 2.168628 1.091928 47 H 6.795795 4.716811 3.511152 2.172376 1.092462 48 H 5.800214 4.242995 2.824066 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614322 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717106 3.035205 2.503634 3.719976 1.400001 22 C 5.973021 4.411912 3.775580 2.453710 2.420793 23 C 6.316865 5.203214 4.267411 1.435756 2.792727 24 C 5.537979 4.938906 3.764605 2.454499 2.420651 25 C 4.155222 3.756305 2.486662 3.721089 1.399563 26 C 3.866599 6.243136 5.750797 10.267267 6.753485 27 C 4.883226 7.243195 6.559681 10.510801 7.370998 28 C 6.139041 8.536731 7.913694 11.847672 8.752710 29 C 6.585592 8.990657 8.553619 12.890554 9.543808 30 C 5.873350 8.211422 7.955668 12.701676 9.082107 31 C 4.526570 6.845384 6.597954 11.457355 7.748655 32 H 6.796869 7.995136 7.091398 8.860795 7.165879 33 H 5.699446 7.612949 7.191137 11.224694 8.043354 34 H 2.465326 4.208085 3.188213 7.078560 3.782463 35 H 2.119893 4.265965 4.328696 9.791871 5.699093 36 H 3.490291 1.079728 2.208209 6.610729 2.939274 37 H 4.822898 2.753915 2.728915 4.585233 2.160665 38 H 6.860239 5.078117 4.649194 2.674221 3.403877 39 H 6.179572 5.875429 4.633397 2.675617 3.403750 40 H 3.776937 4.022127 2.685671 4.594855 2.150316 41 H 4.905696 7.147529 6.289733 9.754616 6.914159 42 H 7.651003 10.058589 9.631639 13.909757 10.615938 43 H 6.516165 8.768625 8.653599 13.591664 9.855017 44 H 3.360076 5.098169 4.953654 9.792554 6.061743 45 H 2.574937 3.925588 3.505207 8.033404 4.421400 46 H 2.772044 4.808923 4.204783 8.592079 5.104837 47 H 2.697992 4.502227 4.416587 9.465933 5.610538 48 H 3.440249 5.717165 5.413430 10.251428 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008949 9.046851 9.004998 7.912161 6.708787 27 C 8.684998 9.588932 9.348326 8.143229 7.066435 28 C 10.068222 10.972510 10.709567 9.484570 8.431876 29 C 10.821555 11.825509 11.689683 10.520350 9.386253 30 C 10.294540 11.398777 11.425346 10.350079 9.126738 31 C 8.937448 10.065884 10.152140 9.127168 7.871684 32 H 7.919863 8.351874 8.078725 7.333138 6.846604 33 H 9.042478 9.998637 10.057700 9.169785 8.123749 34 H 5.100144 5.985515 5.825318 4.715974 3.535698 35 H 6.793250 8.061658 8.386874 7.535402 6.162832 36 H 2.942317 4.261372 5.271731 5.279901 4.280032 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083906 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391294 2.142976 1.083572 41 H 8.246938 9.035973 8.663377 7.405585 6.430561 42 H 11.899708 12.892599 12.728949 11.540078 10.427778 43 H 11.020193 12.176591 12.286728 11.258000 10.001982 44 H 6.998842 8.151645 8.473093 7.720528 6.495912 45 H 5.339624 6.428730 6.726430 6.025634 4.851427 46 H 6.463728 7.450386 7.320603 6.160147 4.928924 47 H 6.816337 7.972968 8.115172 7.141697 5.825877 48 H 7.845051 8.947098 8.939451 7.825690 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384207 32 H 5.574510 5.511346 6.296776 7.067159 7.117569 33 H 3.037140 3.513533 3.888552 3.882812 3.446263 34 H 3.197239 3.608345 4.992931 5.876640 5.635544 35 H 2.756840 4.038620 4.997270 5.053578 4.097526 36 H 7.296587 8.318238 9.606647 10.029989 9.206146 37 H 8.305475 9.122035 10.490571 11.129275 10.477986 38 H 10.017971 10.604751 11.989089 12.811838 12.339398 39 H 8.140755 8.187733 9.476488 10.605286 10.576434 40 H 5.904421 6.147459 7.491394 8.494909 8.326445 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409817 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986250 4.920862 4.979270 4.051857 45 H 3.461146 4.469737 5.690346 6.120154 5.428716 46 H 3.332317 3.678965 4.773047 5.479238 5.251487 47 H 4.011555 4.744169 5.669399 5.993666 5.429998 48 H 2.669585 3.206080 3.958822 4.274824 3.880790 31 32 33 34 35 31 C 0.000000 32 H 6.419485 0.000000 33 H 2.988458 4.161549 0.000000 34 H 4.435700 4.992942 4.912369 0.000000 35 H 2.821875 7.126040 4.730021 3.499225 0.000000 36 H 7.842618 8.806666 8.543752 5.247735 5.211171 37 H 9.099098 8.376366 9.216782 5.630126 6.805320 38 H 10.992062 9.096584 10.832031 7.005994 8.928833 39 H 9.429552 7.383503 9.446980 5.001396 8.073487 40 H 7.129105 6.497471 7.548142 2.760942 5.623664 41 H 3.366817 5.165740 4.088563 3.167171 4.521379 42 H 3.386801 7.828455 4.644961 6.929803 6.061192 43 H 2.135332 7.911421 3.972727 6.557248 4.570008 44 H 2.816148 5.159376 2.707795 3.629718 2.568560 45 H 4.111731 4.597299 3.801689 2.534814 3.068132 46 H 4.260614 7.379399 6.166104 2.657941 3.061182 47 H 4.436038 8.580410 6.759999 3.902087 2.514661 48 H 3.080695 7.836385 5.637036 3.751642 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336800 0.000000 38 H 4.727206 2.458531 0.000000 39 H 6.290408 4.956414 4.301632 0.000000 40 H 4.745908 4.297045 4.956069 2.473173 0.000000 41 H 8.223253 8.795583 10.074082 7.347546 5.466905 42 H 11.093997 12.212376 13.883367 11.584431 9.516810 43 H 9.714084 11.119729 13.085320 11.536931 9.243426 44 H 5.988539 7.000913 8.948079 8.245524 6.077286 45 H 4.831412 5.443139 7.240905 6.601205 4.560204 46 H 5.819994 6.901548 8.477850 6.381176 4.040668 47 H 5.394381 7.007772 8.907617 7.552415 5.154215 48 H 6.715050 8.126548 9.938004 8.087102 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468562 5.976007 4.531988 0.000000 45 H 4.538887 7.175207 6.084290 1.772636 0.000000 46 H 3.518173 6.439728 6.086278 4.761948 4.406866 47 H 4.912605 6.913843 6.011015 4.912795 4.850448 48 H 3.563296 5.176643 4.579730 4.426499 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507539517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083007433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000034 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000333 0.000000922 0.000001118 2 9 0.000000163 0.000001594 0.000001140 3 9 -0.000001005 0.000000235 -0.000000332 4 8 -0.000000609 -0.000000195 0.000000111 5 7 0.000000230 -0.000000879 0.000000461 6 7 0.000001394 -0.000001114 0.000000594 7 7 0.000001633 -0.000000886 0.000000353 8 7 0.000000165 0.000000364 -0.000001028 9 7 -0.000000565 -0.000002575 -0.000001890 10 6 0.000001117 -0.000000828 -0.000000745 11 6 0.000001902 0.000000314 0.000000625 12 6 0.000001155 -0.000000038 0.000000284 13 6 -0.000000129 0.000000503 0.000000603 14 6 -0.000000259 0.000001076 0.000000416 15 6 -0.000001111 0.000000927 0.000000196 16 6 -0.000000176 0.000000895 0.000000026 17 6 -0.000000101 0.000000338 0.000000168 18 6 -0.000000860 0.000000131 0.000000914 19 6 0.000000072 -0.000002386 -0.000001437 20 6 -0.000000398 -0.000000376 0.000000235 21 6 0.000000328 -0.000000998 -0.000000278 22 6 0.000000041 -0.000001175 -0.000000806 23 6 -0.000000152 -0.000001785 -0.000000536 24 6 -0.000000476 -0.000001623 -0.000001347 25 6 0.000000101 -0.000001032 -0.000000761 26 6 0.000000195 0.000000572 0.000000269 27 6 -0.000000299 0.000000411 -0.000000242 28 6 -0.000000492 0.000000474 0.000000311 29 6 -0.000000548 0.000001161 0.000000502 30 6 0.000000073 0.000001498 0.000000291 31 6 0.000000048 0.000001141 0.000000788 32 1 0.000001350 -0.000001777 -0.000000290 33 1 0.000001046 0.000000191 0.000000488 34 1 -0.000000175 -0.000000203 -0.000000329 35 1 -0.000000061 0.000001189 0.000000746 36 1 0.000000219 0.000000692 0.000000319 37 1 0.000000571 -0.000000315 0.000000028 38 1 0.000000399 -0.000001373 -0.000000728 39 1 -0.000000790 -0.000001890 -0.000001509 40 1 -0.000000661 -0.000000875 -0.000001015 41 1 -0.000000852 -0.000000013 -0.000000521 42 1 -0.000000537 0.000001198 0.000000406 43 1 0.000000021 0.000001897 0.000001068 44 1 0.000000771 0.000000790 0.000000778 45 1 0.000000820 0.000000108 0.000000353 46 1 -0.000001429 0.000000829 -0.000000182 47 1 -0.000001260 0.000001506 0.000000238 48 1 -0.000001198 0.000001377 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001083 RMS 0.000000156 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= -1.32D-11 DEPred=-1.10D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00286 0.00397 0.00493 0.00743 Eigenvalues --- 0.00844 0.00910 0.01155 0.01356 0.01560 Eigenvalues --- 0.01704 0.01766 0.01868 0.01889 0.01958 Eigenvalues --- 0.02014 0.02113 0.02140 0.02142 0.02160 Eigenvalues --- 0.02180 0.02225 0.02255 0.02276 0.02287 Eigenvalues --- 0.02355 0.02502 0.02582 0.02659 0.02764 Eigenvalues --- 0.02842 0.03555 0.03638 0.04436 0.04633 Eigenvalues --- 0.04914 0.04980 0.05346 0.05405 0.05522 Eigenvalues --- 0.05637 0.05895 0.06102 0.06750 0.07656 Eigenvalues --- 0.08101 0.08413 0.08740 0.09370 0.11670 Eigenvalues --- 0.12092 0.13861 0.14065 0.14679 0.14995 Eigenvalues --- 0.15438 0.15523 0.15558 0.15846 0.15940 Eigenvalues --- 0.15942 0.16005 0.16104 0.16678 0.17546 Eigenvalues --- 0.17734 0.18415 0.18776 0.19702 0.20540 Eigenvalues --- 0.21458 0.21711 0.22058 0.22378 0.22482 Eigenvalues --- 0.22736 0.23514 0.23629 0.24131 0.24519 Eigenvalues --- 0.24911 0.25330 0.26600 0.28038 0.28538 Eigenvalues --- 0.28794 0.29190 0.30314 0.30995 0.31526 Eigenvalues --- 0.31852 0.33680 0.34010 0.34325 0.34504 Eigenvalues --- 0.34702 0.34880 0.34980 0.35239 0.35465 Eigenvalues --- 0.35489 0.35548 0.35588 0.35723 0.35782 Eigenvalues --- 0.36034 0.36076 0.36412 0.36532 0.37052 Eigenvalues --- 0.37847 0.39025 0.39184 0.40002 0.41805 Eigenvalues --- 0.42563 0.43824 0.44655 0.44849 0.45125 Eigenvalues --- 0.45772 0.46104 0.46696 0.47325 0.48148 Eigenvalues --- 0.49150 0.49632 0.50096 0.50747 0.51586 Eigenvalues --- 0.52138 0.53554 0.53796 0.55285 0.61311 Eigenvalues --- 0.62547 0.66477 1.26708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-1.22170789D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14700 0.12368 0.05071 0.05512 0.62349 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.295589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925974 6.672888 2 9 0 -2.016732 10.808379 2.836413 3 9 0 2.401845 9.484264 -0.008817 4 8 0 1.073547 8.395180 4.459981 5 7 0 1.118795 11.162729 5.088448 6 7 0 2.141132 10.899703 5.933402 7 7 0 2.716614 12.529638 4.474706 8 7 0 -0.509363 7.358207 6.484855 9 7 0 3.786678 4.284839 11.984550 10 6 0 3.070460 11.743893 5.526147 11 6 0 1.482702 12.129611 4.227292 12 6 0 -0.105875 10.394594 5.141455 13 6 0 -0.065422 9.168563 4.188090 14 6 0 -1.363907 8.315539 4.368355 15 6 0 -1.368311 7.099392 3.430988 16 6 0 -1.496643 7.856811 5.797016 17 6 0 -2.208042 7.236952 8.038232 18 6 0 -0.889387 7.009071 7.764266 19 6 0 2.996920 4.748044 11.272880 20 6 0 0.111146 6.432785 8.681739 21 6 0 -0.107151 6.404046 10.064317 22 6 0 0.833379 5.849622 10.917479 23 6 0 2.017879 5.320604 10.392511 24 6 0 2.251798 5.352521 9.013685 25 6 0 1.302026 5.905750 8.169084 26 6 0 0.056820 9.654380 2.746427 27 6 0 1.182318 9.332436 1.990229 28 6 0 1.304655 9.809491 0.695287 29 6 0 0.340836 10.608765 0.103117 30 6 0 -0.787646 10.936444 0.846315 31 6 0 -0.908124 10.458266 2.139707 32 1 0 4.035978 11.799261 6.008436 33 1 0 0.825714 12.505573 3.456219 34 1 0 0.919313 7.960264 5.317112 35 1 0 -2.220490 8.950643 4.131627 36 1 0 -2.756234 7.023447 8.943613 37 1 0 -1.010049 6.833118 10.484827 38 1 0 0.659241 5.832712 11.987171 39 1 0 3.171009 4.943617 8.610105 40 1 0 1.477344 5.927328 7.100006 41 1 0 1.958710 8.715603 2.422269 42 1 0 0.471861 10.964781 -0.911441 43 1 0 -1.573587 11.558393 0.434854 44 1 0 -0.944852 11.045776 4.893643 45 1 0 -0.215950 10.058797 6.173024 46 1 0 -0.485713 6.482541 3.612155 47 1 0 -2.261915 6.493578 3.598125 48 1 0 -1.360934 7.421084 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896680 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652290 4.243739 4.787550 0.000000 5 N 5.466596 3.876693 5.517751 2.838371 0.000000 6 N 5.977997 5.185317 6.114034 3.095697 1.352148 7 N 7.655797 5.296348 5.429122 4.449004 2.190467 8 N 2.553428 5.242802 7.427182 2.771467 4.367521 9 N 9.349801 12.646128 13.145062 8.993060 10.098476 10 C 7.255480 5.830040 6.015713 4.042061 2.082865 11 C 6.608500 3.990769 5.078120 3.763977 1.344945 12 C 4.094836 3.022549 5.800229 2.419318 1.446603 13 C 4.035056 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997878 5.891217 2.440475 3.845626 15 C 3.718700 3.811896 5.633289 2.949672 5.044164 16 C 1.734157 4.212768 7.180146 2.946757 4.274539 17 C 1.718465 6.312734 9.542352 4.991413 5.931341 18 C 2.540034 6.323715 8.796568 4.085671 5.333449 19 C 8.192887 11.534224 12.250003 7.963451 9.106192 20 C 3.986614 7.605361 9.491290 4.753993 6.024905 21 C 4.705210 8.676822 10.828242 6.063600 6.993374 22 C 6.079428 9.900304 11.621302 6.945273 7.892286 23 C 6.761656 10.172924 11.210313 6.748310 7.941780 24 C 6.292603 9.281455 9.924684 5.601988 7.102795 25 C 4.975588 7.967891 8.994077 4.472908 6.095877 26 C 5.262918 2.374748 3.622078 2.357029 2.981270 27 C 6.428711 3.623307 2.346590 2.643852 3.599023 28 C 7.598586 4.076004 1.343637 4.028227 4.600615 29 C 7.839989 3.615090 2.350487 4.941567 5.075985 30 C 6.918814 2.342551 3.607344 4.793813 4.656331 31 C 5.594976 1.355356 4.064570 3.683343 3.646881 32 H 8.051888 6.904989 6.651086 4.770899 3.124341 33 H 6.774420 3.368104 4.859935 4.238430 2.133846 34 H 4.139537 4.783930 5.734632 0.973454 3.216810 35 H 2.846543 2.273825 6.228484 3.356641 4.118211 36 H 2.454835 7.222912 10.621083 6.054075 6.856515 37 H 4.433100 8.678384 11.348399 6.563549 7.238675 38 H 6.778873 10.754276 12.659946 7.962190 8.729986 39 H 7.115261 9.728494 9.772149 5.791041 7.435792 40 H 4.914252 7.362843 8.002616 3.636355 5.619996 41 H 6.572549 4.511692 2.587931 2.244651 3.715158 42 H 8.874292 4.501552 2.594514 5.984735 6.037912 43 H 7.356544 2.554679 4.505875 5.763235 5.390863 44 H 4.133847 2.331840 6.137819 3.359711 2.076118 45 H 3.536085 3.864926 6.737811 2.713843 2.043653 46 H 4.210919 4.653887 5.519037 2.609270 5.163144 47 H 3.469668 4.388374 6.610967 3.934996 5.954095 48 H 4.613227 3.479318 4.914873 3.342469 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457737 6.418047 0.000000 9 N 9.114858 11.203549 7.625497 0.000000 10 C 1.319911 1.359459 5.741820 9.892494 0.000000 11 C 2.203863 1.320521 5.641915 11.270484 2.087289 12 C 2.435438 3.601307 3.344724 9.965392 3.472420 13 C 3.303308 4.372494 2.957973 9.973677 4.272760 14 C 4.627372 5.866907 2.475137 10.038999 5.723434 15 C 5.746358 6.874849 3.182905 10.375888 6.757498 16 C 4.744597 6.429258 1.302479 8.885834 6.003433 17 C 6.063116 8.059993 2.305037 7.760481 7.381441 18 C 5.260525 7.368929 1.379567 6.862786 6.565677 19 C 8.190562 10.336680 6.483220 1.159634 9.053853 20 C 5.623838 7.852338 2.463277 5.388114 6.850050 21 C 6.506163 8.760153 3.726224 4.831174 7.694554 22 C 7.214884 9.469874 4.871030 3.508441 8.295386 23 C 7.143192 9.353012 5.080212 2.595390 8.126997 24 C 6.345992 8.504669 4.247560 3.510248 7.326852 25 C 5.535515 7.715269 2.868342 4.833077 6.648036 26 C 4.006494 4.281187 4.423666 11.317541 4.601623 27 C 4.350202 4.329987 5.192401 11.495538 4.677918 28 C 5.415358 4.865885 6.543589 12.811311 5.495197 29 C 6.108841 5.333373 7.212181 13.893679 6.176456 30 C 5.870055 5.289927 6.683888 13.756038 6.118642 31 C 4.887223 4.783464 5.352541 12.532889 5.380515 32 H 2.098875 2.150930 6.372602 9.604303 1.080692 33 H 3.231962 2.147882 6.119677 12.209841 3.147005 34 H 3.242369 4.981879 1.940931 8.135433 4.357405 35 H 5.105779 6.107529 3.316850 10.932712 6.143377 36 H 6.933320 8.957753 3.347534 7.717317 8.240877 37 H 6.868954 9.080744 4.065241 5.634846 8.084230 38 H 8.032341 10.272231 5.828228 3.489525 9.082999 39 H 6.610623 8.651920 4.887951 3.492839 7.467574 40 H 5.150349 7.212385 2.524447 5.647084 6.232775 41 H 4.139037 4.397020 4.943533 10.696278 4.476672 42 H 7.045749 6.041381 8.287061 14.896854 6.985862 43 H 6.668361 5.972399 7.441549 14.663987 6.893681 44 H 3.259714 3.972870 4.039774 10.880194 4.124337 45 H 2.514036 4.193957 2.734322 9.117756 3.749465 46 H 5.639133 6.896831 3.003291 9.652991 6.632613 47 H 6.652389 7.873257 3.486006 10.573369 7.727697 48 H 6.077911 6.861597 4.185707 11.333297 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836564 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967211 2.521453 1.506361 2.487618 17 C 7.216853 4.772958 4.810981 3.917131 4.685165 18 C 6.660099 4.353711 4.258093 3.669365 4.360599 19 C 10.316040 8.894113 8.894559 8.911582 9.277896 20 C 7.360509 5.317579 5.263890 4.932122 5.495775 21 C 8.329500 6.337117 6.494177 6.138178 6.787864 22 C 9.198830 7.409550 7.556976 7.334837 7.902969 23 C 9.201028 7.604558 7.592218 7.529713 7.943122 24 C 8.332467 6.780508 6.574044 6.590287 6.879190 25 C 7.369315 5.594501 5.325802 5.230662 5.568217 26 C 3.217587 2.512080 1.526222 2.538033 3.004595 27 C 3.594282 3.566209 2.532647 3.629439 3.683474 28 C 4.229624 4.701101 3.806255 4.779597 4.687584 29 C 4.541547 5.062634 4.350429 5.133935 5.129484 30 C 4.243717 4.382538 3.848957 4.427865 4.662689 31 C 3.587123 3.107756 2.563075 3.125042 3.627839 32 H 3.130626 4.458665 5.201511 6.632115 7.611725 33 H 1.080525 2.857291 3.530637 4.814854 5.834482 34 H 4.346098 2.647231 1.924677 2.497890 3.087360 35 H 4.881457 2.752516 2.166794 1.092306 2.155049 36 H 8.141570 5.731094 5.870007 4.953893 5.685168 37 H 8.568745 6.484850 6.782000 6.303493 7.067950 38 H 10.027200 8.261961 8.513442 8.264618 8.883902 39 H 8.584750 7.244491 6.919456 7.065958 7.216373 40 H 6.835264 5.128253 4.622228 4.608490 4.788861 41 H 3.891033 3.804668 2.724043 3.871316 3.833891 42 H 5.365185 6.107081 5.433258 6.185853 6.097882 43 H 4.904058 5.065639 4.698152 5.102205 5.376025 44 H 2.740756 1.090564 2.189779 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759272 4.195805 46 H 6.011859 4.217487 2.779039 2.168628 1.091927 47 H 6.795799 4.716811 3.511151 2.172376 1.092462 48 H 5.800218 4.242995 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400000 22 C 5.973019 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792727 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155224 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750798 10.267265 6.753485 27 C 4.883229 7.243200 6.559687 10.510806 7.371004 28 C 6.139045 8.536735 7.913699 11.847678 8.752716 29 C 6.585595 8.990659 8.553622 12.890556 9.543811 30 C 5.873351 8.211421 7.955668 12.701673 9.082106 31 C 4.526570 6.845382 6.597951 11.457349 7.748651 32 H 6.796875 7.995157 7.091409 8.860794 7.165886 33 H 5.699444 7.612942 7.191132 11.224686 8.043347 34 H 2.465330 4.208091 3.188217 7.078557 3.782465 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674222 3.403876 39 H 6.179574 5.875425 4.633396 2.675617 3.403750 40 H 3.776942 4.022121 2.685671 4.594855 2.150317 41 H 4.905701 7.147537 6.289741 9.754626 6.914168 42 H 7.651006 10.058591 9.631643 13.909760 10.615942 43 H 6.516165 8.768623 8.653597 13.591659 9.855014 44 H 3.360067 5.098159 4.953639 9.792531 6.061723 45 H 2.574937 3.925588 3.505196 8.033378 4.421381 46 H 2.772041 4.808920 4.204785 8.592085 5.104841 47 H 2.697994 4.502229 4.416594 9.465945 5.610548 48 H 3.440249 5.717166 5.413433 10.251431 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046840 9.004997 7.912170 6.708798 27 C 8.684992 9.588928 9.348332 8.143245 7.066452 28 C 10.068216 10.972505 10.709573 9.484588 8.431894 29 C 10.821546 11.825500 11.689686 10.520366 9.386269 30 C 10.294526 11.398764 11.425344 10.350089 9.126749 31 C 8.937433 10.065869 10.152135 9.127174 7.871693 32 H 7.919850 8.351859 8.078728 7.333163 6.846631 33 H 9.042446 9.998607 10.057693 9.169803 8.123769 34 H 5.100137 5.985508 5.825318 4.715982 3.535709 35 H 6.793244 8.061652 8.386872 7.535405 6.162836 36 H 2.942325 4.261378 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246937 9.035973 8.663388 7.405605 6.430582 42 H 11.899699 12.892591 12.728953 11.540094 10.427795 43 H 11.020176 12.176575 12.286724 11.258008 10.001991 44 H 6.998805 8.151608 8.473070 7.720522 6.495909 45 H 5.339589 6.428694 6.726407 6.025626 4.851423 46 H 6.463735 7.450393 7.320608 6.160150 4.928925 47 H 6.816353 7.972984 8.115183 7.141702 5.825881 48 H 7.845056 8.947103 8.939455 7.825693 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574488 5.511314 6.296734 7.067117 7.117535 33 H 3.037154 3.513557 3.888571 3.882818 3.446258 34 H 3.197241 3.608349 4.992935 5.876643 5.635547 35 H 2.756840 4.038621 4.997270 5.053578 4.097527 36 H 7.296588 8.318243 9.606651 10.029990 9.206145 37 H 8.305454 9.122021 10.490556 11.129254 10.477961 38 H 10.017954 10.604740 11.989077 12.811822 12.339377 39 H 8.140773 8.187758 9.476516 10.605311 10.576453 40 H 5.904444 6.147489 7.491425 8.494938 8.326469 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920862 4.979268 4.051856 45 H 3.461145 4.469735 5.690342 6.120151 5.428713 46 H 3.332325 3.678977 4.773063 5.479256 5.251503 47 H 4.011558 4.744174 5.669407 5.993676 5.430008 48 H 2.669588 3.206082 3.958829 4.274837 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992938 4.912384 0.000000 35 H 2.821875 7.126039 4.730018 3.499227 0.000000 36 H 7.842616 8.806691 8.543743 5.247740 5.211171 37 H 9.099073 8.376338 9.216730 5.630113 6.805309 38 H 10.992039 9.096556 10.831986 7.005983 8.928824 39 H 9.429567 7.383543 9.447017 5.001409 8.073493 40 H 7.129126 6.497518 7.548186 2.760967 5.623672 41 H 3.366816 5.165712 4.088594 3.167176 4.521379 42 H 3.386801 7.828409 4.644966 6.929807 6.061192 43 H 2.135332 7.911388 3.972712 6.557250 4.570008 44 H 2.816147 5.159377 2.707785 3.629714 2.568560 45 H 4.111730 4.597303 3.801684 2.534808 3.068141 46 H 4.260625 7.379388 6.166123 2.657940 3.061181 47 H 4.436044 8.580404 6.760006 3.902089 2.514659 48 H 3.080706 7.836367 5.637048 3.751639 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336821 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795575 10.074077 7.347575 5.466939 42 H 11.093999 12.212356 13.883351 11.584458 9.516839 43 H 9.714081 11.119702 13.085296 11.536948 9.243448 44 H 5.988529 7.000862 8.948032 8.245529 6.077301 45 H 4.831413 5.443092 7.240860 6.601207 4.560218 46 H 5.819990 6.901555 8.477859 6.381176 4.040664 47 H 5.394382 7.007791 8.907637 7.552416 5.154210 48 H 6.715050 8.126552 9.938009 8.087104 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976006 4.531985 0.000000 45 H 4.538886 7.175203 6.084288 1.772636 0.000000 46 H 3.518181 6.439747 6.086294 4.761946 4.406862 47 H 4.912607 6.913854 6.011026 4.912793 4.850451 48 H 3.563291 5.176656 4.579747 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511025129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086493015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000037 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000042 0.000001227 0.000000608 2 9 0.000000328 0.000001541 0.000001029 3 9 -0.000000865 0.000000204 -0.000000343 4 8 -0.000000319 -0.000000112 -0.000000151 5 7 0.000001086 -0.000000308 0.000000411 6 7 0.000000959 -0.000000669 0.000000046 7 7 0.000001663 -0.000000768 0.000000154 8 7 -0.000000463 0.000000237 -0.000000076 9 7 -0.000000268 -0.000002781 -0.000001711 10 6 0.000001425 -0.000001235 0.000000072 11 6 0.000000994 -0.000000458 0.000000417 12 6 0.000000787 0.000000287 0.000000454 13 6 -0.000000066 0.000000488 0.000000149 14 6 -0.000000354 0.000001003 0.000000393 15 6 -0.000001120 0.000001101 0.000000128 16 6 0.000000067 0.000000561 0.000000461 17 6 -0.000000016 0.000000560 0.000000450 18 6 0.000000165 0.000000087 -0.000000284 19 6 -0.000000193 -0.000002262 -0.000001422 20 6 -0.000000037 -0.000000594 -0.000000429 21 6 0.000000204 -0.000000783 -0.000000234 22 6 0.000000191 -0.000001386 -0.000000646 23 6 -0.000000117 -0.000001736 -0.000001070 24 6 -0.000000522 -0.000001459 -0.000001076 25 6 -0.000000432 -0.000000921 -0.000000755 26 6 -0.000000217 0.000000720 0.000000274 27 6 -0.000000626 0.000000368 0.000000107 28 6 -0.000000648 0.000000579 -0.000000045 29 6 -0.000000421 0.000001058 0.000000400 30 6 -0.000000149 0.000001380 0.000000861 31 6 0.000000218 0.000001099 0.000000676 32 1 0.000001529 -0.000001656 -0.000000229 33 1 0.000001242 0.000000188 0.000000623 34 1 -0.000000281 -0.000000202 -0.000000284 35 1 -0.000000119 0.000001345 0.000000708 36 1 0.000000152 0.000000600 0.000000522 37 1 0.000000446 -0.000000461 -0.000000003 38 1 0.000000404 -0.000001492 -0.000000627 39 1 -0.000000740 -0.000001785 -0.000001397 40 1 -0.000000697 -0.000000771 -0.000000757 41 1 -0.000000631 -0.000000082 -0.000000360 42 1 -0.000000512 0.000001200 0.000000439 43 1 0.000000059 0.000001815 0.000001059 44 1 0.000000959 0.000000639 0.000000839 45 1 0.000000824 0.000000087 0.000000404 46 1 -0.000001335 0.000000735 -0.000000212 47 1 -0.000001298 0.000001484 0.000000218 48 1 -0.000001215 0.000001329 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002781 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000097 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= 4.09D-12 DEPred=-2.30D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00013 0.00061 0.00158 0.00372 Eigenvalues --- 0.00524 0.00577 0.00909 0.01020 0.01109 Eigenvalues --- 0.01359 0.01668 0.01730 0.01800 0.01861 Eigenvalues --- 0.01982 0.02006 0.02071 0.02112 0.02145 Eigenvalues --- 0.02163 0.02184 0.02194 0.02228 0.02274 Eigenvalues --- 0.02317 0.02355 0.02469 0.02538 0.02729 Eigenvalues --- 0.02914 0.03084 0.03489 0.03713 0.04239 Eigenvalues --- 0.04435 0.04587 0.05023 0.05185 0.05278 Eigenvalues --- 0.05424 0.05554 0.05746 0.06007 0.06697 Eigenvalues --- 0.07168 0.07777 0.08446 0.09306 0.11065 Eigenvalues --- 0.11376 0.13406 0.13622 0.14297 0.14388 Eigenvalues --- 0.15285 0.15329 0.15538 0.15656 0.15780 Eigenvalues --- 0.15905 0.15982 0.16028 0.16243 0.16538 Eigenvalues --- 0.17222 0.17748 0.18476 0.18891 0.19679 Eigenvalues --- 0.20993 0.21474 0.21744 0.21959 0.22544 Eigenvalues --- 0.22763 0.23011 0.23309 0.23848 0.24271 Eigenvalues --- 0.24781 0.24980 0.25336 0.26342 0.27087 Eigenvalues --- 0.27848 0.28884 0.29455 0.30620 0.30821 Eigenvalues --- 0.31214 0.32339 0.33728 0.33908 0.34396 Eigenvalues --- 0.34470 0.34679 0.34832 0.35275 0.35346 Eigenvalues --- 0.35420 0.35476 0.35518 0.35591 0.35640 Eigenvalues --- 0.35842 0.35916 0.36091 0.36413 0.37147 Eigenvalues --- 0.37605 0.37961 0.39164 0.39687 0.40409 Eigenvalues --- 0.40957 0.42349 0.43905 0.44670 0.44844 Eigenvalues --- 0.45607 0.46140 0.46706 0.47146 0.47976 Eigenvalues --- 0.48441 0.48630 0.49481 0.50696 0.51446 Eigenvalues --- 0.52624 0.53433 0.55071 0.55704 0.60053 Eigenvalues --- 0.61743 0.67976 1.25697 Eigenvalue 1 is 1.30D-12 Eigenvector: D33 D34 D35 D36 D37 1 -0.24997 -0.23541 -0.21015 -0.19598 -0.18142 D75 D43 D38 D76 D7 1 -0.17596 -0.16705 -0.15617 -0.15566 -0.15216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-7.72069086D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38033 0.39879 0.29688 0.13151 -0.20751 Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00001 0.00001 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.293079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925965 6.672889 2 9 0 -2.016728 10.808383 2.836413 3 9 0 2.401839 9.484244 -0.008820 4 8 0 1.073552 8.395195 4.459992 5 7 0 1.118798 11.162748 5.088442 6 7 0 2.141136 10.899730 5.933399 7 7 0 2.716619 12.529649 4.474686 8 7 0 -0.509357 7.358224 6.484866 9 7 0 3.786664 4.284810 11.984554 10 6 0 3.070464 11.743916 5.526134 11 6 0 1.482707 12.129618 4.227274 12 6 0 -0.105872 10.394612 5.141452 13 6 0 -0.065419 9.168576 4.188095 14 6 0 -1.363903 8.315553 4.368365 15 6 0 -1.368309 7.099404 3.430998 16 6 0 -1.496638 7.856822 5.797024 17 6 0 -2.208044 7.236940 8.038233 18 6 0 -0.889385 7.009073 7.764271 19 6 0 2.996914 4.748023 11.272881 20 6 0 0.111147 6.432782 8.681743 21 6 0 -0.107159 6.404021 10.064320 22 6 0 0.833368 5.849589 10.917480 23 6 0 2.017875 5.320587 10.392511 24 6 0 2.251803 5.352526 9.013688 25 6 0 1.302034 5.905762 8.169088 26 6 0 0.056822 9.654383 2.746429 27 6 0 1.182318 9.332434 1.990232 28 6 0 1.304650 9.809476 0.695284 29 6 0 0.340828 10.608742 0.103109 30 6 0 -0.787652 10.936427 0.846308 31 6 0 -0.908124 10.458262 2.139705 32 1 0 4.035982 11.799288 6.008423 33 1 0 0.825720 12.505574 3.456196 34 1 0 0.919314 7.960281 5.317124 35 1 0 -2.220486 8.950656 4.131637 36 1 0 -2.756239 7.023421 8.943608 37 1 0 -1.010063 6.833081 10.484831 38 1 0 0.659223 5.832663 11.987170 39 1 0 3.171020 4.943635 8.610108 40 1 0 1.477358 5.927355 7.100012 41 1 0 1.958712 8.715605 2.422274 42 1 0 0.471849 10.964748 -0.911454 43 1 0 -1.573594 11.558372 0.434844 44 1 0 -0.944849 11.045792 4.893636 45 1 0 -0.215948 10.058821 6.173023 46 1 0 -0.485716 6.482549 3.612171 47 1 0 -2.261917 6.493596 3.598132 48 1 0 -1.360924 7.421095 2.387182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652291 4.243738 4.787552 0.000000 5 N 5.466616 3.876691 5.517757 2.838370 0.000000 6 N 5.978018 5.185316 6.114044 3.095700 1.352149 7 N 7.655818 5.296345 5.429125 4.448999 2.190467 8 N 2.553427 5.242802 7.427178 2.771466 4.367527 9 N 9.349801 12.646140 13.145070 8.993069 10.098510 10 C 7.255501 5.830038 6.015720 4.042060 2.082865 11 C 6.608521 3.990765 5.078119 3.763971 1.344945 12 C 4.094855 3.022545 5.800231 2.419317 1.446603 13 C 4.035063 2.885069 4.878637 1.403317 2.487914 14 C 2.848248 2.997876 5.891213 2.440476 3.845625 15 C 3.718688 3.811890 5.633278 2.949676 5.044163 16 C 1.734156 4.212769 7.180143 2.946757 4.274546 17 C 1.718466 6.312744 9.542350 4.991416 5.931367 18 C 2.540034 6.323721 8.796566 4.085672 5.333468 19 C 8.192888 11.534234 12.250007 7.963457 9.106223 20 C 3.986615 7.605368 9.491290 4.753996 6.024928 21 C 4.705212 8.676837 10.828250 6.063608 6.993413 22 C 6.079429 9.900319 11.621309 6.945282 7.892326 23 C 6.761656 10.172933 11.210315 6.748315 7.941810 24 C 6.292602 9.281458 9.924678 5.601987 7.102812 25 C 4.975587 7.967892 8.994069 4.472905 6.095889 26 C 5.262921 2.374747 3.622078 2.357030 2.981272 27 C 6.428711 3.623306 2.346590 2.643853 3.599026 28 C 7.598584 4.076003 1.343638 4.028228 4.600622 29 C 7.839988 3.615090 2.350487 4.941569 5.075992 30 C 6.918815 2.342550 3.607344 4.793813 4.656336 31 C 5.594981 1.355356 4.064569 3.683343 3.646884 32 H 8.051910 6.904987 6.651095 4.770900 3.124341 33 H 6.774441 3.368100 4.859929 4.238424 2.133847 34 H 4.139535 4.783927 5.734633 0.973455 3.216812 35 H 2.846543 2.273823 6.228482 3.356641 4.118209 36 H 2.454836 7.222925 10.621082 6.054079 6.856548 37 H 4.433103 8.678404 11.348411 6.563561 7.238721 38 H 6.778875 10.754295 12.659958 7.962202 8.730033 39 H 7.115260 9.728492 9.772138 5.791037 7.435800 40 H 4.914251 7.362836 8.002600 3.636345 5.619993 41 H 6.572548 4.511691 2.587930 2.244653 3.715160 42 H 8.874289 4.501552 2.594514 5.984737 6.037921 43 H 7.356546 2.554679 4.505875 5.763235 5.390869 44 H 4.133871 2.331835 6.137819 3.359710 2.076119 45 H 3.536107 3.864922 6.737813 2.713841 2.043653 46 H 4.210901 4.653884 5.519032 2.609278 5.163149 47 H 3.469651 4.388362 6.610953 3.935001 5.954095 48 H 4.613219 3.479311 4.914854 3.342467 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457746 6.418051 0.000000 9 N 9.114900 11.203593 7.625500 0.000000 10 C 1.319911 1.359458 5.741827 9.892542 0.000000 11 C 2.203864 1.320521 5.641919 11.270521 2.087289 12 C 2.435441 3.601308 3.344730 9.965419 3.472422 13 C 3.303311 4.372491 2.957974 9.973690 4.272761 14 C 4.627375 5.866904 2.475137 10.039002 5.723435 15 C 5.746363 6.874844 3.182906 10.375886 6.757499 16 C 4.744606 6.429263 1.302478 8.885836 6.003441 17 C 6.063144 8.060021 2.305037 7.760480 7.381471 18 C 5.260548 7.368948 1.379567 6.862786 6.565698 19 C 8.190599 10.336717 6.483222 1.159634 9.053895 20 C 5.623867 7.852363 2.463278 5.388114 6.850078 21 C 6.506208 8.760197 3.726226 4.831171 7.694602 22 C 7.214931 9.469922 4.871032 3.508439 8.295438 23 C 7.143228 9.353047 5.080213 2.595390 8.127037 24 C 6.346014 8.504686 4.247560 3.510251 7.326875 25 C 5.535532 7.715280 2.868342 4.833079 6.648052 26 C 4.006498 4.281185 4.423665 11.317552 4.601624 27 C 4.350209 4.329986 5.192398 11.495547 4.677921 28 C 5.415368 4.865889 6.543586 12.811321 5.495204 29 C 6.108851 5.333380 7.212177 13.893691 6.176466 30 C 5.870063 5.289933 6.683885 13.756050 6.118649 31 C 4.887228 4.783465 5.352539 12.532901 5.380518 32 H 2.098875 2.150929 6.372610 9.604358 1.080691 33 H 3.231964 2.147882 6.119680 12.209875 3.147005 34 H 3.242376 4.981880 1.940927 8.135442 4.357410 35 H 5.105780 6.107527 3.316849 10.932716 6.143377 36 H 6.933355 8.957789 3.347534 7.717314 8.240914 37 H 6.869004 9.080798 4.065243 5.634842 8.084285 38 H 8.032396 10.272289 5.828230 3.489519 9.083060 39 H 6.610635 8.651925 4.887952 3.492843 7.467585 40 H 5.150349 7.212378 2.524446 5.647088 6.232773 41 H 4.139044 4.397017 4.943531 10.696287 4.476674 42 H 7.045762 6.041391 8.287057 14.896865 6.985874 43 H 6.668369 5.972406 7.441546 14.664000 6.893689 44 H 3.259716 3.972870 4.039781 10.880222 4.124339 45 H 2.514039 4.193958 2.734330 9.117785 3.749468 46 H 5.639144 6.896833 3.003289 9.652984 6.632620 47 H 6.652396 7.873253 3.486012 10.573370 7.727700 48 H 6.077909 6.861585 4.185706 11.333292 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553606 0.000000 14 C 4.761322 2.550057 1.564035 0.000000 15 C 5.836557 3.921453 2.559724 1.535478 0.000000 16 C 5.440350 2.967218 2.521456 1.506360 2.487615 17 C 7.216880 4.772982 4.810989 3.917130 4.685155 18 C 6.660117 4.353728 4.258099 3.669365 4.360595 19 C 10.316072 8.894137 8.894569 8.911584 9.277892 20 C 7.360532 5.317599 5.263898 4.932123 5.495771 21 C 8.329541 6.337149 6.494192 6.138181 6.787858 22 C 9.198873 7.409582 7.556991 7.334840 7.902963 23 C 9.201058 7.604582 7.592227 7.529713 7.943117 24 C 8.332481 6.780522 6.574047 6.590287 6.879187 25 C 7.369324 5.594511 5.325804 5.230660 5.568214 26 C 3.217582 2.512079 1.526221 2.538031 3.004588 27 C 3.594277 3.566209 2.532647 3.629435 3.683467 28 C 4.229623 4.701102 3.806254 4.779592 4.687572 29 C 4.541551 5.062636 4.350428 5.133929 5.129469 30 C 4.243720 4.382539 3.848956 4.427858 4.662674 31 C 3.587122 3.107755 2.563074 3.125038 3.627828 32 H 3.130627 4.458667 5.201512 6.632116 7.611727 33 H 1.080525 2.857291 3.530632 4.814849 5.834472 34 H 4.346096 2.647232 1.924677 2.497887 3.087361 35 H 4.881454 2.752513 2.166793 1.092306 2.155048 36 H 8.141604 5.731122 5.870017 4.953893 5.685155 37 H 8.568794 6.484888 6.782018 6.303498 7.067943 38 H 10.027251 8.261998 8.513460 8.264622 8.883895 39 H 8.584754 7.244498 6.919455 7.065957 7.216372 40 H 6.835256 5.128252 4.622222 4.608487 4.788861 41 H 3.891027 3.804668 2.724043 3.871314 3.833888 42 H 5.365191 6.107084 5.433258 6.185847 6.097865 43 H 4.904062 5.065639 4.698150 5.102199 5.376009 44 H 2.740757 1.090564 2.189778 2.811712 4.229965 45 H 3.310524 1.090418 2.180627 2.759271 4.195806 46 H 6.011858 4.217490 2.779043 2.168627 1.091927 47 H 6.795791 4.716810 3.511151 2.172376 1.092462 48 H 5.800204 4.242990 2.824059 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717107 3.035210 2.503635 3.719976 1.400001 22 C 5.973021 4.411914 3.775580 2.453710 2.420792 23 C 6.316866 5.203213 4.267410 1.435757 2.792726 24 C 5.537981 4.938903 3.764605 2.454499 2.420651 25 C 4.155224 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243143 5.750801 10.267272 6.753489 27 C 4.883227 7.243201 6.559687 10.510811 7.371005 28 C 6.139041 8.536736 7.913699 11.847684 8.752717 29 C 6.585591 8.990661 8.553622 12.890563 9.543813 30 C 5.873348 8.211425 7.955669 12.701681 9.082109 31 C 4.526569 6.845388 6.597955 11.457358 7.748657 32 H 6.796883 7.995187 7.091432 8.860842 7.165917 33 H 5.699449 7.612969 7.191149 11.224715 8.043368 34 H 2.465326 4.208091 3.188216 7.078564 3.782467 35 H 2.119893 4.265966 4.328696 9.791872 5.699094 36 H 3.490292 1.079728 2.208209 6.610728 2.939274 37 H 4.822897 2.753925 2.728915 4.585232 2.160665 38 H 6.860238 5.078122 4.649194 2.674220 3.403877 39 H 6.179574 5.875425 4.633397 2.675619 3.403750 40 H 3.776940 4.022121 2.685671 4.594856 2.150317 41 H 4.905700 7.147537 6.289741 9.754630 6.914169 42 H 7.651001 10.058592 9.631642 13.909767 10.615943 43 H 6.516162 8.768627 8.653599 13.591668 9.855018 44 H 3.360077 5.098187 4.953658 9.792556 6.061745 45 H 2.574946 3.925617 3.505218 8.033406 4.421406 46 H 2.772035 4.808903 4.204773 8.592076 5.104830 47 H 2.697993 4.502217 4.416592 9.465944 5.610547 48 H 3.440247 5.717158 5.413428 10.251425 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788221 2.425583 1.398891 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008949 9.046852 9.005003 7.912170 6.708796 27 C 8.685002 9.588938 9.348335 8.143242 7.066447 28 C 10.068226 10.972515 10.709577 9.484584 8.431888 29 C 10.821557 11.825512 11.689691 10.520363 9.386264 30 C 10.294538 11.398777 11.425351 10.350088 9.126746 31 C 8.937446 10.065883 10.152143 9.127175 7.871691 32 H 7.919901 8.351915 8.078772 7.333188 6.846649 33 H 9.042484 9.998647 10.057721 9.169815 8.123776 34 H 5.100144 5.985516 5.825323 4.715983 3.535707 35 H 6.793249 8.061656 8.386874 7.535405 6.162835 36 H 2.942325 4.261377 5.271730 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872477 3.401232 38 H 2.147357 1.083905 2.156640 3.407116 3.872506 39 H 3.872199 3.407248 2.156107 1.083987 2.147859 40 H 3.394853 3.872187 3.391294 2.142976 1.083572 41 H 8.246946 9.035982 8.663390 7.405602 6.430577 42 H 11.899710 12.892603 12.728958 11.540091 10.427789 43 H 11.020189 12.176589 12.286731 11.258008 10.001988 44 H 6.998839 8.151643 8.473096 7.720537 6.495921 45 H 5.339625 6.428730 6.726434 6.025644 4.851438 46 H 6.463722 7.450380 7.320597 6.160142 4.928918 47 H 6.816348 7.972979 8.115181 7.141706 5.825885 48 H 7.845051 8.947096 8.939447 7.825686 6.543548 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442792 2.786061 2.381292 1.390392 0.000000 31 C 1.394797 2.379029 2.720964 2.393793 1.384207 32 H 5.574490 5.511318 6.296743 7.067128 7.117542 33 H 3.037147 3.513549 3.888566 3.882818 3.446259 34 H 3.197240 3.608349 4.992935 5.876643 5.635545 35 H 2.756840 4.038619 4.997267 5.053575 4.097522 36 H 7.296595 8.318245 9.606652 10.029993 9.206151 37 H 8.305471 9.122034 10.490570 11.129271 10.477979 38 H 10.017970 10.604754 11.989091 12.811839 12.339395 39 H 8.140768 8.187750 9.476507 10.605303 10.576447 40 H 5.904434 6.147476 7.491411 8.494924 8.326457 41 H 2.145592 1.081631 2.146356 3.402946 3.867587 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986250 4.920862 4.979269 4.051855 45 H 3.461144 4.469734 5.690344 6.120152 5.428713 46 H 3.332324 3.678976 4.773058 5.479248 5.251494 47 H 4.011549 4.744165 5.669390 5.993655 5.429986 48 H 2.669576 3.206067 3.958809 4.274815 3.880785 31 32 33 34 35 31 C 0.000000 32 H 6.419464 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435699 4.992944 4.912382 0.000000 35 H 2.821873 7.126039 4.730014 3.499224 0.000000 36 H 7.842625 8.806730 8.543777 5.247741 5.211173 37 H 9.099091 8.376396 9.216777 5.630122 6.805316 38 H 10.992057 9.096622 10.832035 7.005992 8.928830 39 H 9.429563 7.383557 9.447019 5.001408 8.073492 40 H 7.129116 6.497517 7.548178 2.760959 5.623669 41 H 3.366816 5.165716 4.088585 3.167178 4.521379 42 H 3.386801 7.828422 4.644968 6.929806 6.061188 43 H 2.135332 7.911395 3.972716 6.557248 4.570003 44 H 2.816145 5.159378 2.707787 3.629714 2.568558 45 H 4.111729 4.597306 3.801686 2.534808 3.068137 46 H 4.260620 7.379397 6.166119 2.657944 3.061180 47 H 4.436028 8.580409 6.759995 3.902093 2.514655 48 H 3.080691 7.836362 5.637032 3.751635 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290401 4.956415 4.301633 0.000000 40 H 4.745899 4.297046 4.956070 2.473173 0.000000 41 H 8.223262 8.795587 10.074089 7.347567 5.466925 42 H 11.094000 12.212372 13.883368 11.584449 9.516825 43 H 9.714087 11.119720 13.085315 11.536943 9.243437 44 H 5.988562 7.000904 8.948072 8.245537 6.077301 45 H 4.831447 5.443134 7.240901 6.601217 4.560220 46 H 5.819969 6.901541 8.477845 6.381172 4.040661 47 H 5.394366 7.007782 8.907629 7.552423 5.154219 48 H 6.715040 8.126548 9.938002 8.087097 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976007 4.531984 0.000000 45 H 4.538887 7.175206 6.084288 1.772637 0.000000 46 H 3.518184 6.439737 6.086285 4.761948 4.406866 47 H 4.912603 6.913830 6.011001 4.912789 4.850453 48 H 3.563281 5.176633 4.579728 4.426495 4.754068 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729774 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5500360229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075828258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000015 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2835 1744. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 0.000001148 0.000001202 2 9 0.000000242 0.000001422 0.000000913 3 9 -0.000001183 0.000000226 -0.000000167 4 8 -0.000000622 -0.000000082 -0.000000291 5 7 0.000001300 -0.000000474 -0.000000093 6 7 0.000000437 -0.000000954 -0.000000332 7 7 0.000001327 -0.000000829 -0.000000429 8 7 0.000000195 -0.000000371 0.000000200 9 7 0.000000576 -0.000002846 -0.000001307 10 6 0.000001070 -0.000001209 0.000000126 11 6 0.000001592 0.000000086 0.000001375 12 6 0.000001047 0.000000672 0.000001006 13 6 0.000000479 -0.000000244 0.000000668 14 6 -0.000000592 0.000000918 -0.000000014 15 6 -0.000001066 0.000001051 -0.000000022 16 6 -0.000000170 0.000001027 0.000000305 17 6 0.000000365 0.000000651 0.000000087 18 6 -0.000000432 -0.000000036 0.000000140 19 6 -0.000001460 -0.000002307 -0.000002061 20 6 -0.000000523 -0.000000396 -0.000000168 21 6 -0.000000040 -0.000000560 -0.000000897 22 6 0.000000686 -0.000001262 -0.000000591 23 6 0.000000217 -0.000001610 -0.000000406 24 6 -0.000000326 -0.000001543 -0.000001147 25 6 -0.000000463 -0.000001050 -0.000000861 26 6 -0.000000367 0.000000735 0.000000226 27 6 -0.000000065 0.000000180 -0.000000656 28 6 -0.000000064 0.000000365 0.000000136 29 6 -0.000000844 0.000001254 0.000000623 30 6 0.000000146 0.000001510 0.000000174 31 6 -0.000000327 0.000001594 0.000000893 32 1 0.000001629 -0.000001671 -0.000000177 33 1 0.000001163 0.000000082 0.000000733 34 1 -0.000000135 -0.000000173 -0.000000326 35 1 -0.000000123 0.000001407 0.000000789 36 1 0.000000264 0.000000742 0.000000356 37 1 0.000000596 -0.000000407 -0.000000084 38 1 0.000000460 -0.000001422 -0.000000667 39 1 -0.000000884 -0.000001903 -0.000001414 40 1 -0.000000707 -0.000000825 -0.000000821 41 1 -0.000000624 -0.000000133 -0.000000277 42 1 -0.000000483 0.000001273 0.000000473 43 1 0.000000125 0.000001804 0.000001133 44 1 0.000000954 0.000000678 0.000000936 45 1 0.000000740 0.000000070 0.000000461 46 1 -0.000001164 0.000000649 -0.000000208 47 1 -0.000001389 0.000001413 0.000000284 48 1 -0.000001276 0.000001351 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001084 RMS 0.000000246 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= 1.06D-10 DEPred=-2.29D-11 R=-4.62D+00 Trust test=-4.62D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00156 0.00189 0.00247 0.00438 Eigenvalues --- 0.00585 0.00774 0.00853 0.00968 0.01094 Eigenvalues --- 0.01280 0.01463 0.01715 0.01768 0.01869 Eigenvalues --- 0.01934 0.01974 0.02065 0.02122 0.02131 Eigenvalues --- 0.02170 0.02178 0.02217 0.02221 0.02234 Eigenvalues --- 0.02285 0.02312 0.02494 0.02617 0.02635 Eigenvalues --- 0.02769 0.03354 0.03983 0.04088 0.04553 Eigenvalues --- 0.04717 0.05010 0.05069 0.05259 0.05398 Eigenvalues --- 0.05549 0.05660 0.05995 0.06788 0.06936 Eigenvalues --- 0.07416 0.08715 0.08938 0.09351 0.10862 Eigenvalues --- 0.11297 0.12097 0.12723 0.13684 0.14012 Eigenvalues --- 0.14979 0.15404 0.15493 0.15612 0.15744 Eigenvalues --- 0.15921 0.15933 0.16000 0.16138 0.16591 Eigenvalues --- 0.16803 0.17560 0.18449 0.19420 0.19975 Eigenvalues --- 0.20901 0.21027 0.21971 0.22123 0.22615 Eigenvalues --- 0.23048 0.23137 0.23714 0.23907 0.24397 Eigenvalues --- 0.24919 0.25275 0.25799 0.26861 0.27430 Eigenvalues --- 0.28012 0.28937 0.29082 0.29817 0.30397 Eigenvalues --- 0.31063 0.32345 0.32654 0.33458 0.34201 Eigenvalues --- 0.34467 0.34518 0.34631 0.34938 0.35274 Eigenvalues --- 0.35334 0.35427 0.35507 0.35536 0.35667 Eigenvalues --- 0.35737 0.35954 0.36092 0.36245 0.36425 Eigenvalues --- 0.36652 0.37899 0.38220 0.38573 0.40275 Eigenvalues --- 0.41132 0.41786 0.42516 0.43491 0.44334 Eigenvalues --- 0.45154 0.45741 0.46555 0.47256 0.47540 Eigenvalues --- 0.48110 0.48917 0.49151 0.49847 0.50394 Eigenvalues --- 0.51212 0.53444 0.53664 0.55170 0.60832 Eigenvalues --- 0.62289 0.63553 1.26331 Eigenvalue 1 is 3.06D-11 Eigenvector: D68 D66 D67 D65 D64 1 -0.26962 -0.26820 -0.24087 -0.23945 -0.19036 D31 D13 D37 D63 D30 1 0.17591 0.17475 0.16262 -0.16161 0.15848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-3.00351554D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14439 0.32919 0.16856 0.29596 0.06191 Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 -0.00001 -0.00001 2.11368 A49 2.09041 0.00000 0.00000 0.00001 0.00001 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09195 A58 2.09376 0.00000 0.00000 0.00001 0.00001 2.09377 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14274 0.00000 -0.00001 0.00000 0.00000 3.14274 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12822 0.00000 0.00001 0.00001 0.00001 3.12824 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 -0.00001 -3.11211 D5 1.24441 0.00000 0.00000 -0.00001 -0.00002 1.24439 D6 -0.87052 0.00000 0.00000 -0.00001 -0.00002 -0.87053 D7 -2.97053 0.00000 0.00000 -0.00001 -0.00002 -2.97055 D8 0.00567 0.00000 0.00000 0.00000 -0.00001 0.00566 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00001 0.00001 -0.00700 D11 3.14065 0.00000 0.00000 -0.00001 -0.00001 3.14064 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06793 0.00000 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0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 -0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.530477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925932 6.672865 2 9 0 -2.016735 10.808401 2.836432 3 9 0 2.401808 9.484283 -0.008846 4 8 0 1.073542 8.395163 4.459951 5 7 0 1.118816 11.162693 5.088462 6 7 0 2.141145 10.899652 5.933420 7 7 0 2.716655 12.529583 4.474730 8 7 0 -0.509355 7.358202 6.484838 9 7 0 3.786661 4.284915 11.984619 10 6 0 3.070485 11.743833 5.526173 11 6 0 1.482736 12.129573 4.227313 12 6 0 -0.105863 10.394574 5.141460 13 6 0 -0.065427 9.168554 4.188078 14 6 0 -1.363911 8.315533 4.368342 15 6 0 -1.368330 7.099392 3.430965 16 6 0 -1.496642 7.856794 5.796999 17 6 0 -2.208039 7.236920 8.038210 18 6 0 -0.889379 7.009057 7.764247 19 6 0 2.996916 4.748104 11.272924 20 6 0 0.111156 6.432788 8.681729 21 6 0 -0.107159 6.404049 10.064305 22 6 0 0.833366 5.849638 10.917480 23 6 0 2.017883 5.320638 10.392530 24 6 0 2.251823 5.352562 9.013707 25 6 0 1.302055 5.905776 8.169090 26 6 0 0.056808 9.654387 2.746420 27 6 0 1.182298 9.332443 1.990211 28 6 0 1.304627 9.809511 0.695272 29 6 0 0.340809 10.608797 0.103117 30 6 0 -0.787665 10.936477 0.846328 31 6 0 -0.908135 10.458288 2.139716 32 1 0 4.036002 11.799190 6.008469 33 1 0 0.825760 12.505541 3.456233 34 1 0 0.919314 7.960245 5.317083 35 1 0 -2.220492 8.950645 4.131627 36 1 0 -2.756233 7.023409 8.943588 37 1 0 -1.010068 6.833110 10.484803 38 1 0 0.659212 5.832729 11.987169 39 1 0 3.171048 4.943675 8.610140 40 1 0 1.477391 5.927359 7.100016 41 1 0 1.958689 8.715601 2.422239 42 1 0 0.471828 10.964820 -0.911440 43 1 0 -1.573605 11.558433 0.434878 44 1 0 -0.944831 11.045771 4.893662 45 1 0 -0.215940 10.058760 6.173024 46 1 0 -0.485734 6.482536 3.612121 47 1 0 -2.261935 6.493580 3.598106 48 1 0 -1.360960 7.421089 2.387150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727215 5.419634 0.000000 4 O 4.652293 4.243742 4.787548 0.000000 5 N 5.466605 3.876705 5.517760 2.838362 0.000000 6 N 5.978000 5.185328 6.114062 3.095700 1.352147 7 N 7.655806 5.296364 5.429129 4.448985 2.190466 8 N 2.553428 5.242798 7.427182 2.771465 4.367488 9 N 9.349797 12.646131 13.145131 8.993097 10.098426 10 C 7.255485 5.830056 6.015740 4.042055 2.082865 11 C 6.608511 3.990782 5.078120 3.763958 1.344943 12 C 4.094848 3.022555 5.800232 2.419317 1.446601 13 C 4.035058 2.885074 4.878638 1.403317 2.487913 14 C 2.848245 2.997886 5.891214 2.440474 3.845624 15 C 3.718683 3.811909 5.633290 2.949674 5.044165 16 C 1.734155 4.212770 7.180144 2.946758 4.274530 17 C 1.718464 6.312730 9.542350 4.991417 5.931330 18 C 2.540033 6.323710 8.796570 4.085673 5.333420 19 C 8.192884 11.534223 12.250057 7.963480 9.106140 20 C 3.986613 7.605354 9.491301 4.753999 6.024860 21 C 4.705199 8.676805 10.828257 6.063611 6.993334 22 C 6.079418 9.900290 11.621328 6.945291 7.892242 23 C 6.761654 10.172920 11.210351 6.748332 7.941729 24 C 6.292608 9.281460 9.924721 5.602005 7.102737 25 C 4.975595 7.967895 8.994099 4.472917 6.095820 26 C 5.262916 2.374749 3.622079 2.357028 2.981276 27 C 6.428706 3.623307 2.346592 2.643848 3.599028 28 C 7.598580 4.076003 1.343638 4.028224 4.600624 29 C 7.839984 3.615089 2.350486 4.941566 5.075998 30 C 6.918811 2.342549 3.607344 4.793813 4.656344 31 C 5.594976 1.355356 4.064570 3.683343 3.646891 32 H 8.051891 6.905006 6.651126 4.770899 3.124342 33 H 6.774436 3.368118 4.859908 4.238403 2.133845 34 H 4.139542 4.783932 5.734632 0.973455 3.216790 35 H 2.846538 2.273830 6.228479 3.356638 4.118211 36 H 2.454832 7.222906 10.621081 6.054080 6.856506 37 H 4.433083 8.678358 11.348405 6.563558 7.238642 38 H 6.778857 10.754255 12.659971 7.962208 8.729943 39 H 7.115269 9.728505 9.772194 5.791059 7.435728 40 H 4.914269 7.362855 8.002636 3.636357 5.619933 41 H 6.572543 4.511693 2.587934 2.244645 3.715156 42 H 8.874286 4.501551 2.594512 5.984734 6.037927 43 H 7.356542 2.554677 4.505874 5.763235 5.390880 44 H 4.133868 2.331849 6.137820 3.359711 2.076116 45 H 3.536094 3.864928 6.737815 2.713842 2.043653 46 H 4.210902 4.653898 5.519039 2.609271 5.163141 47 H 3.469642 4.388388 6.610969 3.934997 5.954095 48 H 4.613212 3.479337 4.914875 3.342472 5.238890 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457699 6.418010 0.000000 9 N 9.114795 11.203477 7.625513 0.000000 10 C 1.319911 1.359459 5.741781 9.892417 0.000000 11 C 2.203862 1.320522 5.641881 11.270427 2.087290 12 C 2.435436 3.601305 3.344701 9.965366 3.472419 13 C 3.303313 4.372489 2.957965 9.973694 4.272763 14 C 4.627371 5.866904 2.475137 10.039022 5.723433 15 C 5.746362 6.874847 3.182917 10.375944 6.757500 16 C 4.744585 6.429247 1.302480 8.885846 6.003421 17 C 6.063097 8.059980 2.305038 7.760471 7.381424 18 C 5.260488 7.368895 1.379568 6.862787 6.565638 19 C 8.190494 10.336605 6.483234 1.159634 9.053772 20 C 5.623783 7.852284 2.463281 5.388115 6.849990 21 C 6.506115 8.760105 3.726225 4.831167 7.694503 22 C 7.214830 9.469818 4.871035 3.508432 8.295326 23 C 7.143126 9.352942 5.080222 2.595389 8.126921 24 C 6.345915 8.504588 4.247573 3.510259 7.326763 25 C 5.535440 7.715194 2.868354 4.833086 6.647953 26 C 4.006510 4.281191 4.423661 11.317569 4.601637 27 C 4.350222 4.329988 5.192397 11.495584 4.677935 28 C 5.415383 4.865894 6.543586 12.811363 5.495222 29 C 6.108866 5.333392 7.212178 13.893721 6.176485 30 C 5.870076 5.289948 6.683884 13.756063 6.118668 31 C 4.887238 4.783477 5.352536 12.532907 5.380533 32 H 2.098877 2.150931 6.372564 9.604211 1.080693 33 H 3.231961 2.147882 6.119647 12.209791 3.147005 34 H 3.242353 4.981851 1.940928 8.135464 4.357384 35 H 5.105777 6.107531 3.316846 10.932722 6.143378 36 H 6.933302 8.957742 3.347536 7.717298 8.240860 37 H 6.868915 9.080707 4.065237 5.634835 8.084191 38 H 8.032292 10.272179 5.828230 3.489510 9.082944 39 H 6.610536 8.651826 4.887966 3.492858 7.467471 40 H 5.150263 7.212299 2.524463 5.647097 6.232680 41 H 4.139053 4.397010 4.943529 10.696334 4.476682 42 H 7.045777 6.041404 8.287059 14.896899 6.985896 43 H 6.668383 5.972426 7.441545 14.664006 6.893710 44 H 3.259708 3.972868 4.039757 10.880159 4.124334 45 H 2.514032 4.193957 2.734288 9.117716 3.749464 46 H 5.639134 6.896823 3.003307 9.653063 6.632611 47 H 6.652388 7.873256 3.486019 10.573425 7.727697 48 H 6.077925 6.861607 4.185718 11.333358 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341553 1.553607 0.000000 14 C 4.761322 2.550060 1.564034 0.000000 15 C 5.836563 3.921459 2.559728 1.535479 0.000000 16 C 5.440334 2.967208 2.521451 1.506359 2.487617 17 C 7.216842 4.772953 4.810979 3.917127 4.685160 18 C 6.660068 4.353692 4.258088 3.669364 4.360607 19 C 10.315981 8.894084 8.894570 8.911600 9.277945 20 C 7.360462 5.317551 5.263886 4.932125 5.495795 21 C 8.329458 6.337089 6.494173 6.138175 6.787876 22 C 9.198782 7.409521 7.556976 7.334839 7.902990 23 C 9.200971 7.604529 7.592224 7.529726 7.943160 24 C 8.332403 6.780477 6.574051 6.590307 6.879239 25 C 7.369254 5.594470 5.325804 5.230678 5.568259 26 C 3.217586 2.512082 1.526222 2.538032 3.004600 27 C 3.594277 3.566209 2.532645 3.629434 3.683475 28 C 4.229625 4.701103 3.806253 4.779593 4.687586 29 C 4.541558 5.062638 4.350429 5.133934 5.129488 30 C 4.243732 4.382541 3.848957 4.427866 4.662697 31 C 3.587132 3.107759 2.563075 3.125045 3.627849 32 H 3.130629 4.458665 5.201518 6.632115 7.611730 33 H 1.080525 2.857288 3.530622 4.814849 5.834477 34 H 4.346071 2.647223 1.924676 2.497890 3.087365 35 H 4.881458 2.752516 2.166790 1.092306 2.155051 36 H 8.141561 5.731090 5.870005 4.953889 5.685161 37 H 8.568709 6.484823 6.781991 6.303481 7.067948 38 H 10.027153 8.261931 8.513440 8.264615 8.883917 39 H 8.584678 7.244459 6.919465 7.065984 7.216434 40 H 6.835196 5.128220 4.622231 4.608516 4.788917 41 H 3.891019 3.804666 2.724040 3.871310 3.833890 42 H 5.365200 6.107086 5.433258 6.185852 6.097885 43 H 4.904079 5.065644 4.698152 5.102207 5.376033 44 H 2.740754 1.090563 2.189782 2.811723 4.229981 45 H 3.310522 1.090419 2.180627 2.759267 4.195802 46 H 6.011851 4.217489 2.779042 2.168627 1.091927 47 H 6.795798 4.716814 3.511154 2.172377 1.092462 48 H 5.800227 4.243006 2.824072 2.173744 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735747 6.614313 5.703159 0.000000 20 C 3.596453 2.537599 1.474764 4.228483 0.000000 21 C 4.717101 3.035199 2.503631 3.719973 1.400002 22 C 5.973018 4.411904 3.775577 2.453705 2.420792 23 C 6.316873 5.203209 4.267412 1.435756 2.792728 24 C 5.537994 4.938903 3.764609 2.454505 2.420651 25 C 4.155237 3.756306 2.486667 3.721095 1.399564 26 C 3.866597 6.243134 5.750794 10.267284 6.753484 27 C 4.883225 7.243196 6.559684 10.510840 7.371007 28 C 6.139041 8.536731 7.913698 11.847718 8.752721 29 C 6.585592 8.990655 8.553619 12.890586 9.543813 30 C 5.873350 8.211416 7.955664 12.701690 9.082103 31 C 4.526569 6.845377 6.597946 11.457361 7.748647 32 H 6.796863 7.995136 7.091369 8.860700 7.165822 33 H 5.699437 7.612937 7.191107 11.224634 8.043307 34 H 2.465333 4.208096 3.188220 7.078583 3.782471 35 H 2.119889 4.265958 4.328690 9.791875 5.699088 36 H 3.490290 1.079728 2.208210 6.610714 2.939272 37 H 4.822882 2.753909 2.728909 4.585228 2.160666 38 H 6.860230 5.078106 4.649188 2.674214 3.403876 39 H 6.179591 5.875427 4.633401 2.675629 3.403751 40 H 3.776963 4.022133 2.685680 4.594863 2.150319 41 H 4.905697 7.147534 6.289740 9.754669 6.914175 42 H 7.651003 10.058586 9.631640 13.909794 10.615945 43 H 6.516164 8.768617 8.653591 13.591670 9.855009 44 H 3.360071 5.098158 4.953624 9.792495 6.061696 45 H 2.574926 3.925578 3.505168 8.033337 4.421342 46 H 2.772040 4.808917 4.204796 8.592148 5.104867 47 H 2.697991 4.502219 4.416600 9.465994 5.610568 48 H 3.440249 5.717161 5.413440 10.251484 6.539540 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413710 2.788631 2.408004 1.386175 0.000000 26 C 8.008934 9.046843 9.005010 7.912186 6.708806 27 C 8.684998 9.588942 9.348355 8.143269 7.066466 28 C 10.068222 10.972521 10.709600 9.484616 8.431911 29 C 10.821546 11.825508 11.689706 10.520390 9.386284 30 C 10.294518 11.398762 11.425355 10.350105 9.126759 31 C 8.937423 10.065864 10.152141 9.127186 7.871700 32 H 7.919794 8.351792 8.078640 7.333060 6.846538 33 H 9.042409 9.998565 10.057644 9.169749 8.123718 34 H 5.100149 5.985524 5.825337 4.715997 3.535715 35 H 6.793232 8.061643 8.386876 7.535417 6.162846 36 H 2.942313 4.261362 5.271721 5.279892 4.280029 37 H 1.084508 2.133700 3.385938 3.872477 3.401233 38 H 2.147356 1.083906 2.156641 3.407117 3.872507 39 H 3.872199 3.407248 2.156109 1.083988 2.147859 40 H 3.394855 3.872188 3.391297 2.142977 1.083572 41 H 8.246949 9.035995 8.663418 7.405634 6.430598 42 H 11.899699 12.892600 12.728976 11.540120 10.427811 43 H 11.020164 12.176568 12.286729 11.258022 10.002000 44 H 6.998773 8.151574 8.473038 7.720492 6.495881 45 H 5.339552 6.428655 6.726366 6.025582 4.851378 46 H 6.463757 7.450426 7.320659 6.160210 4.928977 47 H 6.816363 7.973003 8.115222 7.141755 5.825927 48 H 7.845068 8.947125 8.939496 7.825743 6.543596 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385434 0.000000 29 C 2.824642 2.428643 1.385081 0.000000 30 C 2.442793 2.786063 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574508 5.511340 6.296769 7.067155 7.117565 33 H 3.037138 3.513530 3.888548 3.882809 3.446260 34 H 3.197240 3.608346 4.992934 5.876643 5.635546 35 H 2.756836 4.038615 4.997264 5.053575 4.097525 36 H 7.296584 8.318239 9.606647 10.029985 9.206138 37 H 8.305444 9.122019 10.490553 11.129245 10.477943 38 H 10.017954 10.604753 11.989091 12.811826 12.339369 39 H 8.140793 8.187787 9.476551 10.605342 10.576476 40 H 5.904455 6.147502 7.491441 8.494956 8.326485 41 H 2.145592 1.081631 2.146358 3.402948 3.867589 42 H 3.907610 3.404262 2.147048 1.083164 2.162608 43 H 3.409819 3.868992 3.377981 2.162604 1.083431 44 H 2.747704 3.986251 4.920862 4.979271 4.051859 45 H 3.461145 4.469735 5.690344 6.120153 5.428715 46 H 3.332331 3.678979 4.773066 5.479262 5.251511 47 H 4.011563 4.744176 5.669410 5.993683 5.430017 48 H 2.669599 3.206087 3.958834 4.274846 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419482 0.000000 33 H 2.988454 4.161549 0.000000 34 H 4.435701 4.992920 4.912355 0.000000 35 H 2.821875 7.126041 4.730021 3.499225 0.000000 36 H 7.842610 8.806671 8.543741 5.247747 5.211163 37 H 9.099054 8.376296 9.216699 5.630123 6.805287 38 H 10.992029 9.096495 10.831945 7.006000 8.928809 39 H 9.429584 7.383422 9.446954 5.001422 8.073511 40 H 7.129139 6.497412 7.548129 2.760965 5.623694 41 H 3.366817 5.165733 4.088560 3.167172 4.521372 42 H 3.386801 7.828452 4.644961 6.929806 6.061189 43 H 2.135332 7.911421 3.972727 6.557250 4.570008 44 H 2.816150 5.159373 2.707790 3.629709 2.568571 45 H 4.111731 4.597301 3.801687 2.534798 3.068134 46 H 4.260634 7.379389 6.166110 2.657946 3.061182 47 H 4.436055 8.580405 6.760005 3.902093 2.514663 48 H 3.080723 7.836384 5.637051 3.751646 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336803 0.000000 38 H 4.727194 2.458528 0.000000 39 H 6.290400 4.956416 4.301635 0.000000 40 H 4.745909 4.297048 4.956071 2.473172 0.000000 41 H 8.223259 8.795580 10.074099 7.347608 5.466949 42 H 11.093992 12.212346 13.883356 11.584492 9.516859 43 H 9.714072 11.119679 13.085282 11.536969 9.243465 44 H 5.988528 7.000830 8.947994 8.245498 6.077277 45 H 4.831405 5.443060 7.240823 6.601160 4.560171 46 H 5.819986 6.901564 8.477888 6.381249 4.040729 47 H 5.394369 7.007784 8.907648 7.552482 5.154274 48 H 6.715044 8.126551 9.938025 8.087167 5.700752 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950596 2.519671 0.000000 44 H 4.468563 5.976009 4.531991 0.000000 45 H 4.538884 7.175207 6.084291 1.772636 0.000000 46 H 3.518181 6.439751 6.086302 4.761956 4.406857 47 H 4.912607 6.913859 6.011035 4.912806 4.850444 48 H 3.563294 5.176663 4.579760 4.426521 4.754074 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322661 0.0729777 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5516334779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5091802681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000044 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3134 1529. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000634 0.000001576 0.000000604 2 9 0.000000240 0.000001400 0.000001679 3 9 -0.000001031 0.000000165 0.000000119 4 8 -0.000000684 -0.000000212 0.000000620 5 7 0.000000287 -0.000000266 0.000000965 6 7 0.000002311 -0.000001105 0.000001035 7 7 0.000000107 -0.000001098 0.000001146 8 7 -0.000001453 -0.000000136 0.000000932 9 7 0.000000028 -0.000002753 -0.000001808 10 6 0.000001130 -0.000000867 -0.000000607 11 6 0.000004356 0.000000805 -0.000001419 12 6 0.000000000 -0.000001318 0.000001206 13 6 0.000000895 -0.000000115 0.000000040 14 6 -0.000000985 0.000001593 -0.000000309 15 6 -0.000000838 0.000001453 -0.000000023 16 6 0.000001162 0.000000205 0.000000898 17 6 0.000000344 0.000000116 0.000000735 18 6 0.000000312 0.000000534 -0.000000685 19 6 -0.000000166 -0.000002918 -0.000002148 20 6 0.000000014 -0.000000395 0.000000287 21 6 0.000000077 -0.000000756 -0.000001404 22 6 0.000000535 -0.000001244 -0.000000487 23 6 -0.000000961 -0.000000791 -0.000000765 24 6 -0.000000066 -0.000001695 -0.000001008 25 6 -0.000001116 -0.000000763 -0.000000046 26 6 -0.000000442 0.000001182 0.000000444 27 6 -0.000000081 0.000000786 -0.000001148 28 6 -0.000000425 0.000000359 0.000000024 29 6 -0.000000637 0.000000927 0.000000851 30 6 0.000000240 0.000001140 0.000000303 31 6 -0.000000006 0.000000917 0.000000343 32 1 0.000000908 -0.000001877 -0.000000642 33 1 0.000000779 0.000000292 0.000000773 34 1 -0.000000032 0.000000041 -0.000000765 35 1 -0.000000429 0.000001167 0.000000407 36 1 0.000000413 0.000000440 0.000000352 37 1 0.000000715 -0.000000704 -0.000000187 38 1 0.000000642 -0.000001612 -0.000000694 39 1 -0.000001012 -0.000001761 -0.000001160 40 1 -0.000000899 -0.000000957 -0.000000679 41 1 -0.000000786 0.000000002 -0.000000523 42 1 -0.000000505 0.000001211 0.000000486 43 1 0.000000122 0.000001828 0.000001197 44 1 0.000000289 0.000000810 0.000000473 45 1 0.000000969 0.000000611 0.000000031 46 1 -0.000001048 0.000000580 -0.000000151 47 1 -0.000001444 0.000001609 0.000000278 48 1 -0.000001195 0.000001596 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004356 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 0.000001840 RMS 0.000000449 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -2.68D-11 DEPred=-4.53D-11 R= 5.92D-01 Trust test= 5.92D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00218 0.00291 0.00463 0.00539 Eigenvalues --- 0.00746 0.00863 0.00896 0.00957 0.01101 Eigenvalues --- 0.01246 0.01565 0.01706 0.01782 0.01883 Eigenvalues --- 0.01970 0.01985 0.02050 0.02129 0.02142 Eigenvalues --- 0.02161 0.02182 0.02214 0.02232 0.02271 Eigenvalues --- 0.02309 0.02322 0.02401 0.02607 0.02652 Eigenvalues --- 0.02798 0.03375 0.03476 0.04360 0.04451 Eigenvalues --- 0.04696 0.05012 0.05123 0.05441 0.05491 Eigenvalues --- 0.05614 0.05842 0.06133 0.06501 0.07018 Eigenvalues --- 0.07322 0.08385 0.08732 0.09501 0.11173 Eigenvalues --- 0.11850 0.12336 0.13114 0.13936 0.14170 Eigenvalues --- 0.14873 0.15421 0.15542 0.15689 0.15835 Eigenvalues --- 0.15925 0.15974 0.16121 0.16151 0.16902 Eigenvalues --- 0.17053 0.17923 0.18195 0.19115 0.19774 Eigenvalues --- 0.20661 0.21392 0.21828 0.22305 0.22384 Eigenvalues --- 0.22734 0.23261 0.23357 0.23658 0.24022 Eigenvalues --- 0.24617 0.24881 0.26389 0.26788 0.27410 Eigenvalues --- 0.28169 0.28647 0.29313 0.30028 0.31299 Eigenvalues --- 0.31468 0.31752 0.32761 0.33578 0.34176 Eigenvalues --- 0.34524 0.34602 0.34728 0.35004 0.35182 Eigenvalues --- 0.35341 0.35490 0.35565 0.35597 0.35642 Eigenvalues --- 0.35799 0.35924 0.35959 0.36214 0.36665 Eigenvalues --- 0.36908 0.37528 0.38250 0.39933 0.40424 Eigenvalues --- 0.40992 0.41960 0.42748 0.43909 0.44884 Eigenvalues --- 0.45214 0.45745 0.46507 0.47240 0.47961 Eigenvalues --- 0.48069 0.48798 0.49284 0.49365 0.50409 Eigenvalues --- 0.51259 0.53104 0.53460 0.55118 0.60665 Eigenvalues --- 0.61494 0.64894 1.25826 Eigenvalue 1 is 9.74D-10 Eigenvector: D62 D60 D14 D31 D61 1 0.22270 0.20088 0.20027 -0.19800 0.19405 D59 D30 D37 D34 D15 1 0.18973 -0.18953 -0.17442 -0.17219 0.17172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-1.03281757D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02451 0.14084 0.44873 0.38942 -0.00350 Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.483215D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925976 6.672891 2 9 0 -2.016730 10.808381 2.836414 3 9 0 2.401837 9.484251 -0.008825 4 8 0 1.073548 8.395183 4.459983 5 7 0 1.118798 11.162733 5.088444 6 7 0 2.141129 10.899717 5.933410 7 7 0 2.716620 12.529635 4.474697 8 7 0 -0.509363 7.358208 6.484858 9 7 0 3.786670 4.284826 11.984554 10 6 0 3.070459 11.743904 5.526151 11 6 0 1.482711 12.129603 4.227279 12 6 0 -0.105873 10.394598 5.141454 13 6 0 -0.065421 9.168566 4.188090 14 6 0 -1.363906 8.315543 4.368357 15 6 0 -1.368312 7.099398 3.430987 16 6 0 -1.496641 7.856814 5.797018 17 6 0 -2.208041 7.236954 8.038235 18 6 0 -0.889386 7.009073 7.764270 19 6 0 2.996916 4.748035 11.272882 20 6 0 0.111147 6.432785 8.681743 21 6 0 -0.107157 6.404029 10.064319 22 6 0 0.833373 5.849601 10.917479 23 6 0 2.017880 5.320599 10.392513 24 6 0 2.251807 5.352536 9.013689 25 6 0 1.302035 5.905765 8.169088 26 6 0 0.056820 9.654381 2.746426 27 6 0 1.182316 9.332432 1.990226 28 6 0 1.304650 9.809483 0.695282 29 6 0 0.340831 10.608759 0.103113 30 6 0 -0.787648 10.936442 0.846313 31 6 0 -0.908123 10.458267 2.139707 32 1 0 4.035974 11.799278 6.008447 33 1 0 0.825728 12.505553 3.456196 34 1 0 0.919312 7.960269 5.317115 35 1 0 -2.220489 8.950649 4.131631 36 1 0 -2.756232 7.023450 8.943615 37 1 0 -1.010061 6.833088 10.484829 38 1 0 0.659226 5.832675 11.987170 39 1 0 3.171023 4.943644 8.610109 40 1 0 1.477358 5.927355 7.100012 41 1 0 1.958706 8.715597 2.422264 42 1 0 0.471854 10.964771 -0.911447 43 1 0 -1.573589 11.558390 0.434853 44 1 0 -0.944851 11.045779 4.893643 45 1 0 -0.215947 10.058804 6.173025 46 1 0 -0.485713 6.482549 3.612150 47 1 0 -2.261915 6.493583 3.598127 48 1 0 -1.360939 7.421093 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652290 4.243739 4.787553 0.000000 5 N 5.466599 3.876692 5.517757 2.838369 0.000000 6 N 5.977998 5.185317 6.114055 3.095707 1.352148 7 N 7.655800 5.296347 5.429127 4.448999 2.190466 8 N 2.553427 5.242804 7.427184 2.771469 4.367527 9 N 9.349801 12.646133 13.145072 8.993066 10.098489 10 C 7.255482 5.830041 6.015733 4.042066 2.082865 11 C 6.608505 3.990766 5.078115 3.763968 1.344945 12 C 4.094839 3.022549 5.800234 2.419317 1.446603 13 C 4.035058 2.885071 4.878639 1.403316 2.487913 14 C 2.848250 2.997878 5.891216 2.440476 3.845625 15 C 3.718701 3.811892 5.633281 2.949673 5.044162 16 C 1.734157 4.212768 7.180146 2.946757 4.274541 17 C 1.718465 6.312736 9.542352 4.991413 5.931345 18 C 2.540034 6.323718 8.796570 4.085672 5.333454 19 C 8.192887 11.534229 12.250011 7.963455 9.106203 20 C 3.986616 7.605364 9.491294 4.753996 6.024911 21 C 4.705211 8.676831 10.828252 6.063608 6.993393 22 C 6.079430 9.900313 11.621312 6.945281 7.892305 23 C 6.761658 10.172928 11.210319 6.748314 7.941789 24 C 6.292605 9.281454 9.924683 5.601985 7.102791 25 C 4.975590 7.967889 8.994075 4.472904 6.095872 26 C 5.262919 2.374747 3.622079 2.357030 2.981270 27 C 6.428712 3.623307 2.346590 2.643854 3.599027 28 C 7.598585 4.076004 1.343637 4.028229 4.600620 29 C 7.839989 3.615090 2.350488 4.941569 5.075987 30 C 6.918814 2.342550 3.607345 4.793814 4.656331 31 C 5.594978 1.355356 4.064570 3.683343 3.646880 32 H 8.051889 6.904990 6.651114 4.770908 3.124341 33 H 6.774425 3.368099 4.859913 4.238413 2.133845 34 H 4.139534 4.783927 5.734635 0.973455 3.216809 35 H 2.846543 2.273823 6.228483 3.356641 4.118209 36 H 2.454835 7.222913 10.621083 6.054075 6.856520 37 H 4.433101 8.678398 11.348413 6.563561 7.238703 38 H 6.778874 10.754289 12.659960 7.962201 8.730013 39 H 7.115262 9.728488 9.772143 5.791034 7.435780 40 H 4.914254 7.362835 8.002607 3.636343 5.619978 41 H 6.572548 4.511692 2.587931 2.244653 3.715163 42 H 8.874291 4.501552 2.594514 5.984737 6.037915 43 H 7.356544 2.554679 4.505876 5.763236 5.390864 44 H 4.133849 2.331840 6.137824 3.359710 2.076119 45 H 3.536089 3.864927 6.737816 2.713843 2.043653 46 H 4.210922 4.653881 5.519023 2.609269 5.163141 47 H 3.469667 4.388372 6.610959 3.934996 5.954093 48 H 4.613226 3.479310 4.914866 3.342473 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457745 6.418050 0.000000 9 N 9.114874 11.203563 7.625499 0.000000 10 C 1.319911 1.359459 5.741827 9.892511 0.000000 11 C 2.203864 1.320520 5.641917 11.270495 2.087289 12 C 2.435438 3.601307 3.344728 9.965402 3.472420 13 C 3.303314 4.372491 2.957976 9.973683 4.272764 14 C 4.627377 5.866905 2.475139 10.039003 5.723437 15 C 5.746366 6.874844 3.182908 10.375893 6.757502 16 C 4.744600 6.429258 1.302479 8.885836 6.003436 17 C 6.063118 8.059997 2.305036 7.760480 7.381444 18 C 5.260530 7.368932 1.379567 6.862785 6.565681 19 C 8.190575 10.336691 6.483221 1.159634 9.053867 20 C 5.623846 7.852344 2.463278 5.388113 6.850056 21 C 6.506182 8.760173 3.726227 4.831171 7.694574 22 C 7.214905 9.469895 4.871033 3.508437 8.295408 23 C 7.143203 9.353020 5.080214 2.595388 8.127007 24 C 6.345990 8.504660 4.247560 3.510249 7.326848 25 C 5.535512 7.715259 2.868341 4.833077 6.648030 26 C 4.006503 4.281185 4.423669 11.317549 4.601629 27 C 4.350219 4.329988 5.192403 11.495546 4.677932 28 C 5.415375 4.865888 6.543591 12.811320 5.495213 29 C 6.108853 5.333375 7.212182 13.893688 6.176468 30 C 5.870062 5.289927 6.683890 13.756045 6.118649 31 C 4.887228 4.783462 5.352543 12.532896 5.380519 32 H 2.098875 2.150930 6.372610 9.604322 1.080692 33 H 3.231962 2.147882 6.119676 12.209850 3.147004 34 H 3.242377 4.981876 1.940931 8.135439 4.357410 35 H 5.105779 6.107526 3.316851 10.932716 6.143377 36 H 6.933321 8.957758 3.347533 7.717314 8.240879 37 H 6.868980 9.080775 4.065245 5.634842 8.084259 38 H 8.032370 10.272263 5.828232 3.489520 9.083030 39 H 6.610613 8.651900 4.887950 3.492841 7.467560 40 H 5.150333 7.212361 2.524443 5.647086 6.232756 41 H 4.139058 4.397022 4.943535 10.696288 4.476690 42 H 7.045763 6.041384 8.287063 14.896863 6.985876 43 H 6.668367 5.972400 7.441550 14.663994 6.893687 44 H 3.259711 3.972872 4.039777 10.880202 4.124336 45 H 2.514032 4.193957 2.734328 9.117765 3.749463 46 H 5.639142 6.896824 3.003296 9.652999 6.632618 47 H 6.652395 7.873252 3.486005 10.573369 7.727700 48 H 6.077920 6.861592 4.185710 11.333305 6.940978 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341554 1.553607 0.000000 14 C 4.761321 2.550058 1.564036 0.000000 15 C 5.836555 3.921453 2.559724 1.535477 0.000000 16 C 5.440344 2.967212 2.521455 1.506361 2.487619 17 C 7.216858 4.772962 4.810983 3.917131 4.685167 18 C 6.660102 4.353715 4.258096 3.669367 4.360603 19 C 10.316049 8.894121 8.894564 8.911585 9.277900 20 C 7.360514 5.317585 5.263894 4.932125 5.495780 21 C 8.329520 6.337132 6.494187 6.138183 6.787867 22 C 9.198850 7.409565 7.556986 7.334842 7.902972 23 C 9.201035 7.604565 7.592223 7.529716 7.943126 24 C 8.332458 6.780505 6.574042 6.590289 6.879197 25 C 7.369305 5.594497 5.325800 5.230663 5.568223 26 C 3.217578 2.512080 1.526222 2.538033 3.004591 27 C 3.594274 3.566212 2.532648 3.629438 3.683468 28 C 4.229618 4.701104 3.806255 4.779595 4.687576 29 C 4.541541 5.062636 4.350429 5.133933 5.129477 30 C 4.243712 4.382538 3.848957 4.427863 4.662683 31 C 3.587117 3.107756 2.563075 3.125042 3.627835 32 H 3.130627 4.458665 5.201517 6.632119 7.611733 33 H 1.080525 2.857290 3.530624 4.814844 5.834464 34 H 4.346090 2.647228 1.924675 2.497888 3.087361 35 H 4.881453 2.752514 2.166794 1.092306 2.155049 36 H 8.141576 5.731098 5.870009 4.953894 5.685170 37 H 8.568775 6.484872 6.782014 6.303499 7.067952 38 H 10.027229 8.261982 8.513455 8.264624 8.883904 39 H 8.584731 7.244482 6.919450 7.065957 7.216380 40 H 6.835239 5.128239 4.622218 4.608488 4.788869 41 H 3.891026 3.804672 2.724043 3.871315 3.833885 42 H 5.365181 6.107084 5.433259 6.185851 6.097873 43 H 4.904055 5.065639 4.698151 5.102203 5.376018 44 H 2.740760 1.090564 2.189779 2.811712 4.229966 45 H 3.310524 1.090419 2.180630 2.759274 4.195807 46 H 6.011846 4.217485 2.779036 2.168627 1.091927 47 H 6.795790 4.716810 3.511150 2.172375 1.092462 48 H 5.800207 4.242993 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226545 1.365957 0.000000 19 C 7.735738 6.614320 5.703156 0.000000 20 C 3.596454 2.537602 1.474765 4.228480 0.000000 21 C 4.717108 3.035209 2.503635 3.719974 1.400000 22 C 5.973022 4.411915 3.775580 2.453707 2.420792 23 C 6.316868 5.203215 4.267411 1.435754 2.792727 24 C 5.537982 4.938905 3.764606 2.454498 2.420651 25 C 4.155226 3.756304 2.486663 3.721088 1.399564 26 C 3.866601 6.243139 5.750801 10.267270 6.753489 27 C 4.883229 7.243201 6.559689 10.510812 7.371007 28 C 6.139044 8.536736 7.913702 11.847685 8.752719 29 C 6.585594 8.990660 8.553624 12.890562 9.543814 30 C 5.873351 8.211422 7.955670 12.701678 9.082109 31 C 4.526570 6.845384 6.597954 11.457354 7.748655 32 H 6.796878 7.995158 7.091413 8.860810 7.165893 33 H 5.699441 7.612948 7.191134 11.224692 8.043350 34 H 2.465328 4.208089 3.188217 7.078562 3.782467 35 H 2.119893 4.265965 4.328697 9.791871 5.699095 36 H 3.490292 1.079728 2.208207 6.610727 2.939273 37 H 4.822898 2.753922 2.728915 4.585230 2.160664 38 H 6.860239 5.078120 4.649193 2.674218 3.403876 39 H 6.179574 5.875427 4.633397 2.675618 3.403750 40 H 3.776940 4.022123 2.685671 4.594855 2.150317 41 H 4.905701 7.147537 6.289743 9.754632 6.914172 42 H 7.651005 10.058591 9.631645 13.909767 10.615945 43 H 6.516165 8.768623 8.653599 13.591664 9.855017 44 H 3.360068 5.098162 4.953642 9.792537 6.061728 45 H 2.574940 3.925593 3.505201 8.033386 4.421387 46 H 2.772045 4.808926 4.204792 8.592092 5.104849 47 H 2.697992 4.502228 4.416595 9.465944 5.610549 48 H 3.440250 5.717167 5.413437 10.251438 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399460 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788629 2.408001 1.386174 0.000000 26 C 8.008947 9.046850 9.005002 7.912169 6.708796 27 C 8.685002 9.588938 9.348337 8.143244 7.066450 28 C 10.068226 10.972515 10.709578 9.484586 8.431892 29 C 10.821555 11.825510 11.689691 10.520364 9.386267 30 C 10.294535 11.398774 11.425349 10.350088 9.126747 31 C 8.937442 10.065878 10.152140 9.127173 7.871691 32 H 7.919870 8.351881 8.078739 7.333159 6.846626 33 H 9.042464 9.998626 10.057698 9.169792 8.123757 34 H 5.100143 5.985515 5.825322 4.715981 3.535706 35 H 6.793249 8.061657 8.386875 7.535406 6.162837 36 H 2.942322 4.261376 5.271731 5.279898 4.280029 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407115 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142977 1.083572 41 H 8.246947 9.035983 8.663393 7.405604 6.430580 42 H 11.899708 12.892601 12.728958 11.540093 10.427793 43 H 11.020185 12.176584 12.286728 11.258007 10.001989 44 H 6.998819 8.151623 8.473077 7.720519 6.495905 45 H 5.339605 6.428710 6.726414 6.025624 4.851419 46 H 6.463742 7.450399 7.320616 6.160160 4.928936 47 H 6.816351 7.972981 8.115184 7.141707 5.825886 48 H 7.845060 8.947108 8.939462 7.825701 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574498 5.511333 6.296756 7.067133 7.117544 33 H 3.037133 3.513534 3.888548 3.882798 3.446242 34 H 3.197241 3.608351 4.992937 5.876645 5.635547 35 H 2.756840 4.038620 4.997268 5.053577 4.097525 36 H 7.296589 8.318244 9.606651 10.029991 9.206146 37 H 8.305468 9.122034 10.490569 11.129268 10.477975 38 H 10.017967 10.604754 11.989091 12.811836 12.339391 39 H 8.140767 8.187752 9.476510 10.605305 10.576447 40 H 5.904435 6.147480 7.491416 8.494929 8.326461 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747704 3.986255 4.920866 4.979271 4.051857 45 H 3.461147 4.469738 5.690347 6.120153 5.428715 46 H 3.332318 3.678966 4.773050 5.479245 5.251493 47 H 4.011554 4.744168 5.669399 5.993670 5.430003 48 H 2.669584 3.206077 3.958821 4.274828 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988439 4.161548 0.000000 34 H 4.435700 4.992946 4.912371 0.000000 35 H 2.821875 7.126040 4.730010 3.499225 0.000000 36 H 7.842618 8.806692 8.543751 5.247738 5.211172 37 H 9.099087 8.376366 9.216760 5.630123 6.805316 38 H 10.992052 9.096588 10.832015 7.005992 8.928831 39 H 9.429561 7.383530 9.446995 5.001404 8.073492 40 H 7.129117 6.497500 7.548159 2.760956 5.623670 41 H 3.366816 5.165737 4.088573 3.167179 4.521378 42 H 3.386801 7.828428 4.644948 6.929808 6.061190 43 H 2.135332 7.911395 3.972702 6.557249 4.570006 44 H 2.816147 5.159376 2.707793 3.629711 2.568557 45 H 4.111731 4.597300 3.801688 2.534806 3.068140 46 H 4.260617 7.379397 6.166100 2.657943 3.061181 47 H 4.436041 8.580410 6.759990 3.902088 2.514660 48 H 3.080699 7.836377 5.637026 3.751643 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336812 0.000000 38 H 4.727211 2.458531 0.000000 39 H 6.290404 4.956414 4.301632 0.000000 40 H 4.745902 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795588 10.074091 7.347569 5.466929 42 H 11.093999 12.212370 13.883365 11.584452 9.516831 43 H 9.714081 11.119715 13.085309 11.536942 9.243440 44 H 5.988532 7.000884 8.948052 8.245520 6.077288 45 H 4.831418 5.443116 7.240882 6.601198 4.560203 46 H 5.819996 6.901560 8.477864 6.381187 4.040677 47 H 5.394381 7.007786 8.907631 7.552423 5.154219 48 H 6.715051 8.126556 9.938013 8.087112 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468569 5.976009 4.531986 0.000000 45 H 4.538891 7.175206 6.084289 1.772636 0.000000 46 H 3.518169 6.439735 6.086284 4.761944 4.406864 47 H 4.912600 6.913846 6.011020 4.912791 4.850451 48 H 3.563288 5.176647 4.579737 4.426497 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5505796393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5081264188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000045 0.000008 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2365 1278. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000038 0.000001228 0.000000864 2 9 0.000000355 0.000001668 0.000001096 3 9 -0.000001076 0.000000233 -0.000000248 4 8 -0.000000165 -0.000000434 0.000000173 5 7 0.000001160 -0.000000765 0.000000975 6 7 0.000001037 -0.000000417 -0.000000252 7 7 0.000001927 -0.000000987 0.000000541 8 7 0.000000076 0.000000939 -0.000000349 9 7 -0.000000362 -0.000002721 -0.000001761 10 6 0.000001213 -0.000001249 -0.000000323 11 6 0.000001269 -0.000000025 0.000000613 12 6 0.000000594 0.000000099 0.000000690 13 6 -0.000000714 0.000000773 0.000000472 14 6 -0.000000177 0.000001331 0.000000519 15 6 -0.000001322 0.000001113 0.000000086 16 6 0.000000222 0.000000048 0.000000690 17 6 -0.000000171 0.000000510 0.000000573 18 6 -0.000000123 -0.000000192 -0.000000578 19 6 0.000000769 -0.000002665 -0.000000824 20 6 0.000000078 -0.000000560 -0.000000784 21 6 0.000000069 -0.000000762 -0.000000425 22 6 -0.000000443 -0.000000995 -0.000000472 23 6 -0.000000518 -0.000001616 -0.000001448 24 6 -0.000000474 -0.000001782 -0.000001315 25 6 -0.000000884 -0.000000528 -0.000000897 26 6 0.000000299 0.000000253 0.000000404 27 6 -0.000000560 0.000000372 0.000000013 28 6 -0.000000861 0.000000865 0.000000068 29 6 -0.000000050 0.000000762 0.000000320 30 6 0.000000058 0.000001266 0.000000693 31 6 -0.000000385 0.000001259 0.000000588 32 1 0.000001482 -0.000001655 -0.000000294 33 1 0.000001001 0.000000395 0.000000417 34 1 -0.000000055 -0.000000225 -0.000000575 35 1 -0.000000050 0.000001193 0.000000777 36 1 0.000000084 0.000000673 0.000000421 37 1 0.000000544 -0.000000440 0.000000092 38 1 0.000000497 -0.000001370 -0.000000527 39 1 -0.000000623 -0.000001882 -0.000001447 40 1 -0.000000627 -0.000000844 -0.000000698 41 1 -0.000000675 -0.000000070 -0.000000323 42 1 -0.000000558 0.000001262 0.000000573 43 1 0.000000037 0.000001958 0.000001041 44 1 0.000000917 0.000000713 0.000000710 45 1 0.000000968 0.000000109 -0.000000113 46 1 -0.000001236 0.000000625 -0.000000199 47 1 -0.000001395 0.000001297 0.000000168 48 1 -0.000001189 0.000001241 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002721 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000994 RMS 0.000000176 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= -1.17D-10 DEPred=-1.48D-10 R= 7.88D-01 Trust test= 7.88D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00258 0.00358 0.00438 0.00628 Eigenvalues --- 0.00757 0.00800 0.00983 0.01075 0.01293 Eigenvalues --- 0.01630 0.01747 0.01809 0.01875 0.01983 Eigenvalues --- 0.02032 0.02050 0.02103 0.02128 0.02136 Eigenvalues --- 0.02185 0.02220 0.02235 0.02283 0.02298 Eigenvalues --- 0.02318 0.02409 0.02608 0.02639 0.02823 Eigenvalues --- 0.02943 0.03568 0.03889 0.04256 0.04610 Eigenvalues --- 0.04806 0.05211 0.05321 0.05417 0.05511 Eigenvalues --- 0.05597 0.06060 0.06787 0.07184 0.07411 Eigenvalues --- 0.07845 0.08700 0.09054 0.09529 0.10984 Eigenvalues --- 0.11998 0.12776 0.13405 0.14020 0.14383 Eigenvalues --- 0.14886 0.15449 0.15596 0.15763 0.15854 Eigenvalues --- 0.15931 0.16006 0.16085 0.16654 0.17047 Eigenvalues --- 0.17520 0.18372 0.19184 0.19799 0.20667 Eigenvalues --- 0.21056 0.21372 0.22037 0.22264 0.22414 Eigenvalues --- 0.22891 0.23355 0.23765 0.24038 0.24417 Eigenvalues --- 0.24907 0.25142 0.26181 0.27000 0.27981 Eigenvalues --- 0.28786 0.28816 0.30320 0.30410 0.31508 Eigenvalues --- 0.32007 0.32901 0.33212 0.33739 0.34339 Eigenvalues --- 0.34518 0.34711 0.34767 0.35124 0.35274 Eigenvalues --- 0.35448 0.35502 0.35573 0.35593 0.35701 Eigenvalues --- 0.35898 0.36004 0.36218 0.36413 0.36962 Eigenvalues --- 0.37170 0.37484 0.38899 0.40136 0.41105 Eigenvalues --- 0.41745 0.42186 0.43766 0.44224 0.44970 Eigenvalues --- 0.45729 0.46220 0.46744 0.47330 0.48016 Eigenvalues --- 0.48647 0.49101 0.49355 0.49900 0.50110 Eigenvalues --- 0.51032 0.52810 0.53644 0.55310 0.61319 Eigenvalues --- 0.61828 0.64554 1.26313 Eigenvalue 1 is 9.39D-09 Eigenvector: D106 D62 D101 D59 D61 1 0.21587 0.20571 -0.20501 0.20069 0.20029 D58 D105 D21 D60 D57 1 0.19527 0.19357 0.16482 0.15722 0.15220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-1.63258037D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15710 0.03788 0.16566 0.40148 0.23787 Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00001 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00001 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.270426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925981 6.672889 2 9 0 -2.016733 10.808381 2.836411 3 9 0 2.401840 9.484258 -0.008820 4 8 0 1.073547 8.395186 4.459981 5 7 0 1.118796 11.162729 5.088453 6 7 0 2.141125 10.899706 5.933420 7 7 0 2.716628 12.529624 4.474713 8 7 0 -0.509362 7.358210 6.484854 9 7 0 3.786678 4.284838 11.984547 10 6 0 3.070460 11.743888 5.526165 11 6 0 1.482715 12.129601 4.227293 12 6 0 -0.105877 10.394598 5.141454 13 6 0 -0.065424 9.168568 4.188090 14 6 0 -1.363907 8.315544 4.368355 15 6 0 -1.368311 7.099394 3.430990 16 6 0 -1.496641 7.856816 5.797016 17 6 0 -2.208041 7.236957 8.038232 18 6 0 -0.889386 7.009074 7.764265 19 6 0 2.996922 4.748044 11.272876 20 6 0 0.111146 6.432785 8.681738 21 6 0 -0.107155 6.404034 10.064315 22 6 0 0.833375 5.849610 10.917476 23 6 0 2.017881 5.320604 10.392508 24 6 0 2.251805 5.352534 9.013683 25 6 0 1.302032 5.905763 8.169083 26 6 0 0.056819 9.654384 2.746426 27 6 0 1.182316 9.332439 1.990229 28 6 0 1.304650 9.809487 0.695283 29 6 0 0.340828 10.608755 0.103111 30 6 0 -0.787653 10.936436 0.846309 31 6 0 -0.908127 10.458266 2.139704 32 1 0 4.035975 11.799253 6.008460 33 1 0 0.825738 12.505560 3.456209 34 1 0 0.919312 7.960269 5.317112 35 1 0 -2.220491 8.950647 4.131628 36 1 0 -2.756232 7.023456 8.943614 37 1 0 -1.010057 6.833097 10.484825 38 1 0 0.659233 5.832690 11.987167 39 1 0 3.171021 4.943642 8.610104 40 1 0 1.477354 5.927350 7.100006 41 1 0 1.958709 8.715609 2.422270 42 1 0 0.471851 10.964765 -0.911451 43 1 0 -1.573596 11.558380 0.434847 44 1 0 -0.944853 11.045782 4.893641 45 1 0 -0.215959 10.058802 6.173022 46 1 0 -0.485714 6.482543 3.612161 47 1 0 -2.261916 6.493582 3.598126 48 1 0 -1.360930 7.421085 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652288 4.243739 4.787549 0.000000 5 N 5.466589 3.876700 5.517759 2.838366 0.000000 6 N 5.977985 5.185324 6.114056 3.095701 1.352149 7 N 7.655791 5.296359 5.429126 4.448991 2.190467 8 N 2.553428 5.242803 7.427179 2.771466 4.367516 9 N 9.349802 12.646129 13.145060 8.993060 10.098470 10 C 7.255469 5.830050 6.015732 4.042056 2.082866 11 C 6.608498 3.990779 5.078117 3.763964 1.344945 12 C 4.094832 3.022550 5.800232 2.419318 1.446602 13 C 4.035054 2.885070 4.878637 1.403317 2.487913 14 C 2.848249 2.997877 5.891214 2.440475 3.845623 15 C 3.718699 3.811897 5.633286 2.949673 5.044163 16 C 1.734158 4.212768 7.180143 2.946755 4.274532 17 C 1.718466 6.312733 9.542348 4.991411 5.931333 18 C 2.540035 6.323716 8.796565 4.085670 5.333443 19 C 8.192888 11.534225 12.250000 7.963450 9.106186 20 C 3.986615 7.605363 9.491289 4.753994 6.024900 21 C 4.705211 8.676828 10.828245 6.063604 6.993377 22 C 6.079429 9.900310 11.621303 6.945277 7.892287 23 C 6.761657 10.172925 11.210311 6.748310 7.941774 24 C 6.292604 9.281453 9.924677 5.601983 7.102781 25 C 4.975589 7.967889 8.994070 4.472903 6.095863 26 C 5.262916 2.374747 3.622078 2.357030 2.981273 27 C 6.428709 3.623306 2.346589 2.643852 3.599026 28 C 7.598582 4.076004 1.343637 4.028227 4.600625 29 C 7.839985 3.615090 2.350487 4.941567 5.075999 30 C 6.918810 2.342551 3.607344 4.793813 4.656345 31 C 5.594974 1.355356 4.064569 3.683343 3.646890 32 H 8.051875 6.904998 6.651109 4.770896 3.124342 33 H 6.774424 3.368116 4.859916 4.238413 2.133846 34 H 4.139535 4.783930 5.734630 0.973454 3.216804 35 H 2.846541 2.273824 6.228482 3.356641 4.118211 36 H 2.454835 7.222910 10.621079 6.054073 6.856506 37 H 4.433101 8.678394 11.348405 6.563556 7.238685 38 H 6.778874 10.754284 12.659950 7.962196 8.729992 39 H 7.115263 9.728489 9.772138 5.791034 7.435771 40 H 4.914254 7.362836 8.002605 3.636345 5.619974 41 H 6.572547 4.511691 2.587930 2.244650 3.715156 42 H 8.874287 4.501553 2.594513 5.984735 6.037928 43 H 7.356539 2.554679 4.505876 5.763235 5.390879 44 H 4.133847 2.331840 6.137820 3.359711 2.076120 45 H 3.536076 3.864923 6.737815 2.713845 2.043653 46 H 4.210915 4.653889 5.519036 2.609271 5.163141 47 H 3.469668 4.388372 6.610962 3.934997 5.954093 48 H 4.613227 3.479320 4.914866 3.342466 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457729 6.418037 0.000000 9 N 9.114848 11.203532 7.625496 0.000000 10 C 1.319911 1.359460 5.741809 9.892477 0.000000 11 C 2.203864 1.320521 5.641908 11.270473 2.087289 12 C 2.435439 3.601307 3.344724 9.965394 3.472420 13 C 3.303312 4.372489 2.957973 9.973678 4.272761 14 C 4.627372 5.866903 2.475138 10.038999 5.723432 15 C 5.746361 6.874844 3.182903 10.375884 6.757497 16 C 4.744588 6.429250 1.302478 8.885833 6.003423 17 C 6.063101 8.059984 2.305037 7.760481 7.381427 18 C 5.260514 7.368919 1.379567 6.862785 6.565663 19 C 8.190551 10.336662 6.483220 1.159634 9.053835 20 C 5.623828 7.852327 2.463278 5.388113 6.850036 21 C 6.506160 8.760152 3.726226 4.831172 7.694549 22 C 7.214880 9.469869 4.871032 3.508440 8.295378 23 C 7.143181 9.352996 5.080212 2.595389 8.126980 24 C 6.345974 8.504642 4.247558 3.510248 7.326826 25 C 5.535497 7.715244 2.868340 4.833077 6.648011 26 C 4.006506 4.281187 4.423666 11.317542 4.601631 27 C 4.350218 4.329984 5.192400 11.495537 4.677929 28 C 5.415381 4.865894 6.543587 12.811311 5.495217 29 C 6.108865 5.333392 7.212178 13.893680 6.176482 30 C 5.870076 5.289948 6.683887 13.756039 6.118665 31 C 4.887237 4.783476 5.352541 12.532891 5.380529 32 H 2.098875 2.150930 6.372590 9.604280 1.080692 33 H 3.231963 2.147881 6.119673 12.209832 3.147005 34 H 3.242369 4.981866 1.940929 8.135433 4.357398 35 H 5.105779 6.107530 3.316850 10.932712 6.143378 36 H 6.933302 8.957743 3.347534 7.717317 8.240859 37 H 6.868955 9.080752 4.065244 5.634844 8.084232 38 H 8.032341 10.272233 5.828230 3.489523 9.082996 39 H 6.610599 8.651882 4.887949 3.492838 7.467539 40 H 5.150324 7.212350 2.524443 5.647084 6.232743 41 H 4.139050 4.397008 4.943531 10.696277 4.476676 42 H 7.045776 6.041404 8.287059 14.896854 6.985892 43 H 6.668382 5.972425 7.441547 14.663988 6.893707 44 H 3.259714 3.972874 4.039777 10.880198 4.124339 45 H 2.514035 4.193958 2.734322 9.117762 3.749465 46 H 5.639136 6.896824 3.003285 9.652984 6.632611 47 H 6.652390 7.873253 3.486005 10.573368 7.727696 48 H 6.077915 6.861594 4.185703 11.333291 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341555 1.553606 0.000000 14 C 4.761322 2.550056 1.564034 0.000000 15 C 5.836560 3.921454 2.559726 1.535478 0.000000 16 C 5.440338 2.967208 2.521451 1.506361 2.487617 17 C 7.216848 4.772956 4.810979 3.917130 4.685163 18 C 6.660093 4.353711 4.258093 3.669365 4.360596 19 C 10.316029 8.894115 8.894559 8.911582 9.277892 20 C 7.360502 5.317581 5.263892 4.932123 5.495772 21 C 8.329504 6.337126 6.494183 6.138180 6.787860 22 C 9.198830 7.409558 7.556981 7.334839 7.902965 23 C 9.201018 7.604560 7.592219 7.529713 7.943118 24 C 8.332447 6.780504 6.574041 6.590286 6.879188 25 C 7.369295 5.594496 5.325799 5.230661 5.568215 26 C 3.217584 2.512080 1.526223 2.538032 3.004596 27 C 3.594274 3.566209 2.532647 3.629437 3.683475 28 C 4.229625 4.701104 3.806255 4.779594 4.687581 29 C 4.541559 5.062639 4.350429 5.133931 5.129478 30 C 4.243733 4.382542 3.848957 4.427861 4.662685 31 C 3.587132 3.107758 2.563075 3.125040 3.627838 32 H 3.130627 4.458666 5.201512 6.632111 7.611724 33 H 1.080525 2.857292 3.530628 4.814851 5.834477 34 H 4.346086 2.647231 1.924677 2.497889 3.087358 35 H 4.881458 2.752514 2.166793 1.092306 2.155050 36 H 8.141564 5.731090 5.870005 4.953893 5.685166 37 H 8.568756 6.484863 6.782008 6.303497 7.067946 38 H 10.027206 8.261972 8.513449 8.264621 8.883898 39 H 8.584720 7.244482 6.919450 7.065956 7.216372 40 H 6.835235 5.128242 4.622220 4.608487 4.788860 41 H 3.891018 3.804667 2.724042 3.871315 3.833893 42 H 5.365200 6.107087 5.433259 6.185849 6.097875 43 H 4.904078 5.065643 4.698151 5.102200 5.376019 44 H 2.740761 1.090565 2.189779 2.811713 4.229969 45 H 3.310524 1.090418 2.180627 2.759267 4.195802 46 H 6.011852 4.217486 2.779040 2.168627 1.091927 47 H 6.795795 4.716810 3.511151 2.172376 1.092462 48 H 5.800214 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614321 5.703156 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717105 3.035209 2.503635 3.719975 1.400001 22 C 5.973019 4.411915 3.775580 2.453709 2.420792 23 C 6.316865 5.203214 4.267411 1.435755 2.792726 24 C 5.537980 4.938904 3.764605 2.454498 2.420651 25 C 4.155223 3.756303 2.486662 3.721087 1.399563 26 C 3.866599 6.243136 5.750798 10.267265 6.753486 27 C 4.883227 7.243197 6.559686 10.510804 7.371004 28 C 6.139041 8.536732 7.913698 11.847677 8.752715 29 C 6.585591 8.990656 8.553620 12.890555 9.543810 30 C 5.873348 8.211419 7.955667 12.701673 9.082106 31 C 4.526568 6.845381 6.597952 11.457350 7.748653 32 H 6.796864 7.995139 7.091393 8.860771 7.165869 33 H 5.699442 7.612944 7.191130 11.224677 8.043344 34 H 2.465327 4.208088 3.188216 7.078557 3.782465 35 H 2.119892 4.265963 4.328695 9.791869 5.699093 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822895 2.753922 2.728915 4.585232 2.160665 38 H 6.860237 5.078121 4.649193 2.674221 3.403877 39 H 6.179573 5.875427 4.633396 2.675616 3.403750 40 H 3.776939 4.022123 2.685670 4.594854 2.150317 41 H 4.905699 7.147534 6.289740 9.754624 6.914168 42 H 7.651002 10.058587 9.631640 13.909759 10.615941 43 H 6.516161 8.768619 8.653595 13.591659 9.855014 44 H 3.360068 5.098161 4.953642 9.792534 6.061728 45 H 2.574930 3.925583 3.505196 8.033384 4.421385 46 H 2.772038 4.808914 4.204778 8.592077 5.104834 47 H 2.697994 4.502227 4.416592 9.465942 5.610546 48 H 3.440248 5.717164 5.413430 10.251425 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408001 1.386174 0.000000 26 C 8.008942 9.046845 9.004998 7.912167 6.708795 27 C 8.684996 9.588931 9.348331 8.143240 7.066448 28 C 10.068220 10.972509 10.709572 9.484583 8.431889 29 C 10.821550 11.825504 11.689685 10.520361 9.386264 30 C 10.294531 11.398769 11.425345 10.350085 9.126745 31 C 8.937439 10.065874 10.152136 9.127171 7.871690 32 H 7.919841 8.351846 8.078705 7.333131 6.846602 33 H 9.042454 9.998612 10.057686 9.169785 8.123753 34 H 5.100141 5.985511 5.825318 4.715979 3.535705 35 H 6.793247 8.061654 8.386873 7.535404 6.162835 36 H 2.942322 4.261376 5.271731 5.279898 4.280028 37 H 1.084507 2.133700 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391294 2.142976 1.083572 41 H 8.246940 9.035976 8.663386 7.405600 6.430577 42 H 11.899703 12.892595 12.728953 11.540089 10.427789 43 H 11.020181 12.176579 12.286724 11.258004 10.001986 44 H 6.998816 8.151619 8.473075 7.720521 6.495907 45 H 5.339599 6.428704 6.726412 6.025626 4.851421 46 H 6.463727 7.450385 7.320601 6.160144 4.928920 47 H 6.816349 7.972980 8.115182 7.141704 5.825883 48 H 7.845052 8.947098 8.939450 7.825687 6.543550 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394797 2.379029 2.720964 2.393793 1.384207 32 H 5.574497 5.511327 6.296758 7.067146 7.117559 33 H 3.037142 3.513537 3.888558 3.882818 3.446267 34 H 3.197241 3.608348 4.992934 5.876643 5.635546 35 H 2.756840 4.038620 4.997268 5.053575 4.097524 36 H 7.296586 8.318241 9.606648 10.029987 9.206142 37 H 8.305463 9.122028 10.490563 11.129262 10.477970 38 H 10.017961 10.604746 11.989083 12.811829 12.339385 39 H 8.140766 8.187749 9.476507 10.605302 10.576445 40 H 5.904436 6.147480 7.491415 8.494928 8.326460 41 H 2.145592 1.081631 2.146356 3.402946 3.867587 42 H 3.907609 3.404260 2.147048 1.083164 2.162608 43 H 3.409817 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920863 4.979272 4.051859 45 H 3.461145 4.469736 5.690346 6.120154 5.428716 46 H 3.332328 3.678980 4.773063 5.479254 5.251501 47 H 4.011558 4.744173 5.669401 5.993668 5.430000 48 H 2.669588 3.206079 3.958822 4.274829 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419476 0.000000 33 H 2.988459 4.161548 0.000000 34 H 4.435701 4.992930 4.912371 0.000000 35 H 2.821874 7.126039 4.730022 3.499226 0.000000 36 H 7.842614 8.806670 8.543745 5.247738 5.211170 37 H 9.099082 8.376336 9.216747 5.630120 6.805313 38 H 10.992047 9.096549 10.831997 7.005988 8.928828 39 H 9.429560 7.383502 9.446989 5.001403 8.073490 40 H 7.129118 6.497481 7.548160 2.760957 5.623669 41 H 3.366816 5.165719 4.088568 3.167175 4.521378 42 H 3.386801 7.828443 4.644969 6.929806 6.061189 43 H 2.135331 7.911415 3.972730 6.557249 4.570004 44 H 2.816149 5.159379 2.707795 3.629715 2.568561 45 H 4.111731 4.597303 3.801688 2.534811 3.068134 46 H 4.260626 7.379385 6.166113 2.657937 3.061182 47 H 4.436041 8.580402 6.760002 3.902089 2.514659 48 H 3.080704 7.836367 5.637041 3.751634 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336813 0.000000 38 H 4.727213 2.458531 0.000000 39 H 6.290404 4.956414 4.301632 0.000000 40 H 4.745902 4.297045 4.956069 2.473173 0.000000 41 H 8.223258 8.795580 10.074082 7.347566 5.466929 42 H 11.093995 12.212364 13.883358 11.584448 9.516829 43 H 9.714076 11.119710 13.085303 11.536940 9.243439 44 H 5.988529 7.000879 8.948046 8.245522 6.077293 45 H 4.831406 5.443106 7.240874 6.601202 4.560209 46 H 5.819985 6.901546 8.477850 6.381173 4.040661 47 H 5.394382 7.007785 8.907632 7.552420 5.154215 48 H 6.715049 8.126549 9.938004 8.087099 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519673 0.000000 44 H 4.468563 5.976010 4.531988 0.000000 45 H 4.538887 7.175208 6.084289 1.772635 0.000000 46 H 3.518185 6.439743 6.086291 4.761948 4.406859 47 H 4.912608 6.913844 6.011015 4.912793 4.850446 48 H 3.563289 5.176647 4.579740 4.426502 4.754067 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513539976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089007838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 0.000001041 0.000000862 2 9 0.000000394 0.000001492 0.000000856 3 9 -0.000000983 0.000000176 -0.000000444 4 8 -0.000000445 0.000000082 -0.000000316 5 7 0.000001586 0.000000284 0.000000707 6 7 0.000000472 -0.000001022 -0.000000447 7 7 0.000001395 -0.000001020 0.000000790 8 7 0.000000046 0.000000052 0.000000211 9 7 -0.000000224 -0.000002816 -0.000001707 10 6 0.000001358 -0.000001073 -0.000000576 11 6 0.000001499 -0.000000343 0.000000216 12 6 0.000000346 0.000000458 0.000000834 13 6 0.000000514 0.000000297 -0.000000259 14 6 -0.000000532 0.000000424 0.000000617 15 6 -0.000000745 0.000001656 0.000000102 16 6 -0.000001045 0.000000767 0.000000051 17 6 0.000000112 0.000000510 0.000000450 18 6 -0.000000564 0.000000209 0.000000096 19 6 0.000000129 -0.000002404 -0.000001024 20 6 -0.000000074 -0.000000401 -0.000000345 21 6 0.000000029 -0.000000488 -0.000000352 22 6 0.000000508 -0.000001690 -0.000000812 23 6 -0.000000633 -0.000001488 -0.000001006 24 6 -0.000000209 -0.000001463 -0.000000930 25 6 -0.000000527 -0.000000947 -0.000001109 26 6 -0.000000150 0.000000334 0.000000529 27 6 -0.000000379 0.000000099 -0.000000248 28 6 -0.000000447 0.000000568 0.000000438 29 6 -0.000000314 0.000001161 0.000000117 30 6 -0.000000162 0.000001541 0.000000641 31 6 -0.000000305 0.000001298 0.000001083 32 1 0.000001497 -0.000001523 -0.000000123 33 1 0.000001097 0.000000059 0.000000781 34 1 -0.000000269 -0.000000224 -0.000000172 35 1 -0.000000137 0.000001351 0.000000645 36 1 0.000000181 0.000000527 0.000000325 37 1 0.000000432 -0.000000449 0.000000001 38 1 0.000000398 -0.000001408 -0.000000599 39 1 -0.000000800 -0.000001974 -0.000001541 40 1 -0.000000656 -0.000000780 -0.000000865 41 1 -0.000000633 -0.000000102 -0.000000358 42 1 -0.000000636 0.000001271 0.000000525 43 1 0.000000119 0.000001902 0.000000963 44 1 0.000001233 0.000000677 0.000000692 45 1 0.000001020 0.000000059 0.000000549 46 1 -0.000001391 0.000000676 -0.000000232 47 1 -0.000001452 0.000001356 0.000000293 48 1 -0.000001272 0.000001287 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002816 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000754 RMS 0.000000136 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -7.78D-11 DEPred=-2.27D-11 R= 3.42D+00 Trust test= 3.42D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00267 0.00423 0.00485 0.00547 Eigenvalues --- 0.00646 0.00826 0.01014 0.01339 0.01387 Eigenvalues --- 0.01568 0.01818 0.01828 0.01877 0.01982 Eigenvalues --- 0.02021 0.02067 0.02098 0.02132 0.02160 Eigenvalues --- 0.02185 0.02216 0.02256 0.02289 0.02316 Eigenvalues --- 0.02367 0.02452 0.02632 0.02784 0.02839 Eigenvalues --- 0.02935 0.03538 0.03791 0.04215 0.04509 Eigenvalues --- 0.04866 0.05085 0.05193 0.05409 0.05508 Eigenvalues --- 0.05631 0.06023 0.06499 0.06885 0.07460 Eigenvalues --- 0.07864 0.08603 0.08823 0.09516 0.11433 Eigenvalues --- 0.12345 0.12951 0.13306 0.14140 0.14630 Eigenvalues --- 0.14821 0.15445 0.15521 0.15744 0.15830 Eigenvalues --- 0.15909 0.15988 0.16066 0.16591 0.16912 Eigenvalues --- 0.17575 0.18693 0.19792 0.19922 0.20911 Eigenvalues --- 0.21341 0.21494 0.21916 0.22085 0.22354 Eigenvalues --- 0.22796 0.23307 0.23699 0.23847 0.24447 Eigenvalues --- 0.24908 0.25240 0.26207 0.26811 0.27880 Eigenvalues --- 0.28812 0.29212 0.30296 0.30528 0.31692 Eigenvalues --- 0.31936 0.32974 0.33668 0.33800 0.34195 Eigenvalues --- 0.34488 0.34753 0.34932 0.35154 0.35298 Eigenvalues --- 0.35476 0.35506 0.35577 0.35602 0.35788 Eigenvalues --- 0.35890 0.35949 0.36291 0.36475 0.36953 Eigenvalues --- 0.37192 0.37623 0.38439 0.40425 0.41344 Eigenvalues --- 0.41763 0.42213 0.42978 0.44078 0.44411 Eigenvalues --- 0.45795 0.46523 0.47114 0.47334 0.47891 Eigenvalues --- 0.48536 0.49382 0.49491 0.50174 0.50965 Eigenvalues --- 0.51388 0.52808 0.53429 0.55437 0.60905 Eigenvalues --- 0.62305 0.64959 1.26414 Eigenvalue 1 is 1.16D-07 Eigenvector: D63 D65 D73 D67 D55 1 -0.25920 -0.21962 0.21483 -0.21048 0.20910 D15 D56 D58 D54 D16 1 -0.19373 0.19163 0.18862 0.18607 -0.17289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-1.17464444D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.09142 0.00538 0.04634 0.30624 0.73346 Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 -0.00001 -0.00001 1.93028 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92178 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 -0.00001 -0.00001 2.14461 A41 2.15393 0.00000 0.00000 0.00001 0.00000 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 -0.00001 -0.00001 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00001 0.00000 2.09197 A58 2.09376 0.00000 0.00000 -0.00001 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 A85 3.14273 0.00000 0.00000 0.00001 0.00001 3.14275 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 -0.00002 -0.00002 3.12821 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 -0.00001 0.00000 -3.11211 D5 1.24441 0.00000 0.00000 0.00000 0.00000 1.24440 D6 -0.87052 0.00000 0.00000 0.00000 0.00000 -0.87052 D7 -2.97054 0.00000 0.00000 0.00000 0.00000 -2.97054 D8 0.00567 0.00000 0.00000 0.00001 0.00001 0.00567 D9 3.08520 0.00000 0.00000 -0.00001 -0.00001 3.08519 D10 -0.00701 0.00000 0.00000 -0.00001 -0.00001 -0.00701 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14064 D12 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D13 0.06793 0.00000 0.00000 0.00001 0.00001 0.06794 D14 -1.59320 0.00000 0.00001 0.00001 0.00002 -1.59318 D15 2.54810 0.00000 0.00001 0.00001 0.00003 2.54812 D16 0.50352 0.00000 0.00001 0.00001 0.00002 0.50354 D17 1.47275 0.00000 0.00001 -0.00001 0.00000 1.47274 D18 -0.66914 0.00000 0.00001 0.00000 0.00001 -0.66914 D19 -2.71372 0.00000 0.00001 -0.00001 0.00000 -2.71371 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13201 0.00000 -0.00001 -0.00001 -0.00002 3.13199 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13587 D24 0.00491 0.00000 0.00000 0.00000 0.00001 0.00492 D25 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00000 0.00002 0.00002 -3.13631 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13715 0.00000 0.00000 0.00002 0.00001 -3.13714 D30 0.94171 0.00000 0.00001 0.00000 0.00001 0.94171 D31 3.06486 0.00000 0.00001 0.00000 0.00001 3.06487 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0.00000 -0.00001 -0.00001 2.04156 D51 -1.06663 0.00000 0.00000 -0.00001 0.00000 -1.06664 D52 -2.13257 0.00000 0.00000 -0.00001 -0.00001 -2.13258 D53 1.04242 0.00000 0.00000 -0.00001 -0.00001 1.04241 D54 1.00486 0.00000 0.00000 -0.00003 -0.00003 1.00483 D55 3.10198 0.00000 0.00000 -0.00003 -0.00003 3.10195 D56 -1.08959 0.00000 0.00000 -0.00003 -0.00003 -1.08962 D57 -1.13364 0.00000 0.00000 -0.00002 -0.00002 -1.13366 D58 0.96348 0.00000 0.00000 -0.00002 -0.00003 0.96346 D59 3.05510 0.00000 0.00000 -0.00002 -0.00003 3.05507 D60 3.08273 0.00000 0.00000 -0.00002 -0.00002 3.08271 D61 -1.10333 0.00000 0.00000 -0.00002 -0.00002 -1.10336 D62 0.98828 0.00000 0.00000 -0.00002 -0.00002 0.98826 D63 2.36778 0.00000 0.00001 0.00002 0.00003 2.36781 D64 -0.78838 0.00000 0.00001 0.00000 0.00001 -0.78838 D65 -1.76713 0.00000 0.00001 0.00002 0.00002 -1.76711 D66 1.35988 0.00000 0.00001 -0.00001 0.00000 1.35989 D67 0.30780 0.00000 0.00001 0.00002 0.00002 0.30782 D68 -2.84837 0.00000 0.00001 -0.00001 0.00000 -2.84837 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13829 0.00000 0.00000 -0.00002 -0.00001 3.13827 D71 3.10361 0.00000 0.00000 0.00001 0.00000 3.10361 D72 -0.02669 0.00000 0.00000 -0.00001 -0.00001 -0.02670 D73 2.83213 0.00000 -0.00001 -0.00001 -0.00002 2.83210 D74 -0.30778 0.00000 -0.00001 -0.00001 -0.00002 -0.30780 D75 -0.32127 0.00000 -0.00001 0.00000 -0.00001 -0.32128 D76 2.82200 0.00000 -0.00001 0.00001 -0.00001 2.82200 D77 3.13137 0.00000 0.00000 0.00001 0.00001 3.13137 D78 -0.02953 0.00000 0.00000 0.00001 0.00001 -0.02953 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01189 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 -0.00001 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00001 0.00001 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 -0.00001 0.01647 D89 3.13891 0.00000 0.00000 0.00001 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00001 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 -0.00001 -0.00001 -3.13577 D99 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D100 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00307 D101 -3.10865 0.00000 0.00001 0.00001 0.00001 -3.10864 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 -0.00001 -0.02360 D106 3.10729 0.00000 -0.00001 0.00000 -0.00001 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D111 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.346097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925958 6.672894 2 9 0 -2.016738 10.808376 2.836403 3 9 0 2.401848 9.484266 -0.008814 4 8 0 1.073544 8.395181 4.459982 5 7 0 1.118805 11.162744 5.088446 6 7 0 2.141139 10.899714 5.933392 7 7 0 2.716630 12.529635 4.474683 8 7 0 -0.509360 7.358207 6.484863 9 7 0 3.786679 4.284841 11.984554 10 6 0 3.070473 11.743895 5.526129 11 6 0 1.482714 12.129611 4.227279 12 6 0 -0.105865 10.394609 5.141457 13 6 0 -0.065420 9.168569 4.188095 14 6 0 -1.363909 8.315556 4.368367 15 6 0 -1.368324 7.099408 3.430997 16 6 0 -1.496636 7.856820 5.797028 17 6 0 -2.208047 7.236915 8.038229 18 6 0 -0.889389 7.009049 7.764260 19 6 0 2.996921 4.748056 11.272889 20 6 0 0.111141 6.432766 8.681737 21 6 0 -0.107166 6.404021 10.064312 22 6 0 0.833367 5.849610 10.917480 23 6 0 2.017877 5.320609 10.392520 24 6 0 2.251805 5.352532 9.013695 25 6 0 1.302032 5.905751 8.169088 26 6 0 0.056819 9.654381 2.746428 27 6 0 1.182320 9.332439 1.990230 28 6 0 1.304656 9.809492 0.695287 29 6 0 0.340834 10.608757 0.103113 30 6 0 -0.787649 10.936435 0.846307 31 6 0 -0.908127 10.458263 2.139702 32 1 0 4.035991 11.799267 6.008420 33 1 0 0.825725 12.505568 3.456205 34 1 0 0.919316 7.960269 5.317113 35 1 0 -2.220493 8.950662 4.131650 36 1 0 -2.756239 7.023394 8.943606 37 1 0 -1.010075 6.833080 10.484816 38 1 0 0.659221 5.832700 11.987171 39 1 0 3.171021 4.943636 8.610119 40 1 0 1.477360 5.927338 7.100013 41 1 0 1.958715 8.715612 2.422273 42 1 0 0.471855 10.964770 -0.911447 43 1 0 -1.573589 11.558383 0.434842 44 1 0 -0.944840 11.045790 4.893637 45 1 0 -0.215943 10.058820 6.173027 46 1 0 -0.485714 6.482569 3.612147 47 1 0 -2.261917 6.493582 3.598155 48 1 0 -1.360974 7.421100 2.387181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896699 0.000000 3 F 8.727230 5.419633 0.000000 4 O 4.652295 4.243744 4.787550 0.000000 5 N 5.466626 3.876713 5.517749 2.838383 0.000000 6 N 5.978021 5.185328 6.114023 3.095704 1.352141 7 N 7.655827 5.296363 5.429098 4.449006 2.190466 8 N 2.553431 5.242815 7.427186 2.771469 4.367539 9 N 9.349797 12.646138 13.145062 8.993063 10.098485 10 C 7.255507 5.830055 6.015695 4.042064 2.082862 11 C 6.608528 3.990784 5.078104 3.763979 1.344943 12 C 4.094866 3.022567 5.800228 2.419324 1.446602 13 C 4.035069 2.885079 4.878639 1.403314 2.487921 14 C 2.848250 2.997875 5.891224 2.440474 3.845629 15 C 3.718686 3.811880 5.633298 2.949670 5.044169 16 C 1.734161 4.212777 7.180151 2.946753 4.274547 17 C 1.718466 6.312759 9.542359 4.991420 5.931382 18 C 2.540033 6.323732 8.796569 4.085674 5.333480 19 C 8.192882 11.534234 12.250005 7.963454 9.106200 20 C 3.986611 7.605377 9.491295 4.753999 6.024933 21 C 4.705198 8.676836 10.828247 6.063606 6.993403 22 C 6.079419 9.900317 11.621307 6.945280 7.892307 23 C 6.761651 10.172935 11.210318 6.748316 7.941793 24 C 6.292602 9.281467 9.924687 5.601992 7.102804 25 C 4.975589 7.967904 8.994079 4.472912 6.095892 26 C 5.262929 2.374750 3.622079 2.357028 2.981278 27 C 6.428722 3.623309 2.346589 2.643852 3.599026 28 C 7.598597 4.076003 1.343637 4.028227 4.600617 29 C 7.840001 3.615089 2.350486 4.941567 5.075992 30 C 6.918829 2.342550 3.607342 4.793814 4.656342 31 C 5.594991 1.355356 4.064569 3.683344 3.646894 32 H 8.051915 6.905005 6.651072 4.770908 3.124339 33 H 6.774445 3.368117 4.859917 4.238427 2.133843 34 H 4.139545 4.783937 5.734629 0.973452 3.216820 35 H 2.846540 2.273826 6.228500 3.356641 4.118212 36 H 2.454837 7.222941 10.621091 6.054083 6.856561 37 H 4.433081 8.678397 11.348404 6.563555 7.238710 38 H 6.778860 10.754286 12.659951 7.962195 8.730005 39 H 7.115262 9.728505 9.772152 5.791045 7.435796 40 H 4.914259 7.362854 8.002615 3.636356 5.620003 41 H 6.572560 4.511695 2.587929 2.244652 3.715156 42 H 8.874302 4.501548 2.594515 5.984735 6.037918 43 H 7.356562 2.554679 4.505872 5.763237 5.390876 44 H 4.133883 2.331854 6.137809 3.359711 2.076116 45 H 3.536117 3.864939 6.737812 2.713853 2.043653 46 H 4.210916 4.653861 5.519018 2.609252 5.163136 47 H 3.469639 4.388374 6.610985 3.934987 5.954101 48 H 4.613207 3.479292 4.914903 3.342486 5.238896 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457749 6.418060 0.000000 9 N 9.114872 11.203561 7.625492 0.000000 10 C 1.319912 1.359460 5.741831 9.892506 0.000000 11 C 2.203859 1.320521 5.641927 11.270491 2.087287 12 C 2.435430 3.601306 3.344740 9.965397 3.472416 13 C 3.303305 4.372493 2.957979 9.973677 4.272758 14 C 4.627368 5.866904 2.475141 10.039000 5.723432 15 C 5.746358 6.874845 3.182906 10.375894 6.757496 16 C 4.744598 6.429262 1.302477 8.885827 6.003435 17 C 6.063156 8.060037 2.305038 7.760474 7.381483 18 C 5.260556 7.368959 1.379563 6.862783 6.565707 19 C 8.190573 10.336689 6.483216 1.159635 9.053862 20 C 5.623870 7.852368 2.463274 5.388113 6.850080 21 C 6.506199 8.760190 3.726217 4.831178 7.694592 22 C 7.214912 9.469902 4.871025 3.508446 8.295415 23 C 7.143208 9.353026 5.080208 2.595389 8.127012 24 C 6.346002 8.504675 4.247559 3.510242 7.326858 25 C 5.535531 7.715281 2.868342 4.833073 6.648048 26 C 4.006493 4.281185 4.423671 11.317543 4.601621 27 C 4.350196 4.329974 5.192407 11.495539 4.677908 28 C 5.415351 4.865868 6.543595 12.811313 5.495185 29 C 6.108839 5.333367 7.212186 13.893682 6.176454 30 C 5.870058 5.289931 6.683896 13.756043 6.118646 31 C 4.887227 4.783470 5.352549 12.532894 5.380520 32 H 2.098879 2.150930 6.372615 9.604318 1.080692 33 H 3.231956 2.147882 6.119685 12.209846 3.147003 34 H 3.242374 4.981881 1.940936 8.135435 4.357407 35 H 5.105772 6.107528 3.316851 10.932707 6.143374 36 H 6.933365 8.957804 3.347534 7.717306 8.240925 37 H 6.868997 9.080791 4.065231 5.634854 8.084278 38 H 8.032369 10.272261 5.828220 3.489536 9.083030 39 H 6.610626 8.651917 4.887951 3.492829 7.467571 40 H 5.150352 7.212383 2.524451 5.647078 6.232773 41 H 4.139026 4.396998 4.943539 10.696280 4.476654 42 H 7.045747 6.041375 8.287066 14.896856 6.985859 43 H 6.668365 5.972405 7.441559 14.663994 6.893687 44 H 3.259708 3.972868 4.039791 10.880202 4.124335 45 H 2.514034 4.193958 2.734345 9.117766 3.749465 46 H 5.639123 6.896810 3.003297 9.653007 6.632597 47 H 6.652386 7.873257 3.485989 10.573350 7.727694 48 H 6.077924 6.861607 4.185713 11.333314 6.940985 11 12 13 14 15 11 C 0.000000 12 C 2.523794 0.000000 13 C 3.341560 1.553612 0.000000 14 C 4.761322 2.550060 1.564035 0.000000 15 C 5.836559 3.921457 2.559723 1.535479 0.000000 16 C 5.440348 2.967220 2.521455 1.506363 2.487617 17 C 7.216892 4.772996 4.810995 3.917132 4.685149 18 C 6.660125 4.353737 4.258100 3.669363 4.360586 19 C 10.316046 8.894116 8.894559 8.911583 9.277903 20 C 7.360533 5.317601 5.263897 4.932122 5.495771 21 C 8.329529 6.337137 6.494182 6.138172 6.787853 22 C 9.198851 7.409563 7.556980 7.334835 7.902966 23 C 9.201038 7.604566 7.592221 7.529715 7.943128 24 C 8.332472 6.780515 6.574047 6.590294 6.879202 25 C 7.369324 5.594513 5.325807 5.230667 5.568224 26 C 3.217586 2.512085 1.526224 2.538033 3.004589 27 C 3.594272 3.566210 2.532650 3.629444 3.683479 28 C 4.229612 4.701101 3.806257 4.779602 4.687588 29 C 4.541545 5.062639 4.350432 5.133937 5.129480 30 C 4.243723 4.382547 3.848962 4.427865 4.662679 31 C 3.587130 3.107766 2.563080 3.125040 3.627827 32 H 3.130625 4.458662 5.201512 6.632115 7.611728 33 H 1.080525 2.857286 3.530632 4.814846 5.834471 34 H 4.346098 2.647238 1.924676 2.497892 3.087363 35 H 4.881455 2.752516 2.166797 1.092305 2.155051 36 H 8.141616 5.731135 5.870023 4.953895 5.685151 37 H 8.568781 6.484873 6.782004 6.303482 7.067930 38 H 10.027221 8.261972 8.513444 8.264612 8.883895 39 H 8.584748 7.244495 6.919458 7.065967 7.216391 40 H 6.835263 5.128261 4.622231 4.608501 4.788877 41 H 3.891017 3.804667 2.724045 3.871325 3.833905 42 H 5.365183 6.107085 5.433261 6.185855 6.097877 43 H 4.904066 5.065649 4.698158 5.102206 5.376015 44 H 2.740752 1.090564 2.189778 2.811709 4.229962 45 H 3.310521 1.090417 2.180633 2.759274 4.195811 46 H 6.011837 4.217480 2.779022 2.168625 1.091928 47 H 6.795799 4.716816 3.511152 2.172380 1.092463 48 H 5.800224 4.243005 2.824075 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226537 1.365958 0.000000 19 C 7.735730 6.614313 5.703154 0.000000 20 C 3.596445 2.537595 1.474763 4.228480 0.000000 21 C 4.717093 3.035198 2.503631 3.719978 1.400000 22 C 5.973009 4.411905 3.775577 2.453711 2.420791 23 C 6.316859 5.203206 4.267408 1.435755 2.792725 24 C 5.537979 4.938898 3.764603 2.454495 2.420650 25 C 4.155223 3.756298 2.486660 3.721086 1.399562 26 C 3.866603 6.243150 5.750803 10.267267 6.753492 27 C 4.883233 7.243210 6.559691 10.510808 7.371010 28 C 6.139049 8.536746 7.913703 11.847681 8.752722 29 C 6.585600 8.990672 8.553627 12.890559 9.543817 30 C 5.873358 8.211438 7.955676 12.701677 9.082115 31 C 4.526575 6.845400 6.597961 11.457354 7.748661 32 H 6.796878 7.995199 7.091441 8.860806 7.165920 33 H 5.699445 7.612977 7.191153 11.224688 8.043366 34 H 2.465329 4.208101 3.188223 7.078560 3.782473 35 H 2.119892 4.265963 4.328690 9.791864 5.699088 36 H 3.490293 1.079728 2.208209 6.610716 2.939265 37 H 4.822877 2.753908 2.728910 4.585237 2.160664 38 H 6.860222 5.078109 4.649190 2.674227 3.403875 39 H 6.179574 5.875420 4.633394 2.675614 3.403749 40 H 3.776946 4.022122 2.685670 4.594852 2.150317 41 H 4.905706 7.147546 6.289745 9.754629 6.914175 42 H 7.651010 10.058602 9.631646 13.909763 10.615948 43 H 6.516175 8.768644 8.653608 13.591665 9.855026 44 H 3.360078 5.098204 4.953669 9.792537 6.061748 45 H 2.574948 3.925634 3.505233 8.033387 4.421411 46 H 2.772045 4.808915 4.204781 8.592103 5.104846 47 H 2.697984 4.502189 4.416557 9.465927 5.610518 48 H 3.440249 5.717149 5.413424 10.251449 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399460 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008943 9.046846 9.005002 7.912175 6.708803 27 C 8.684999 9.588934 9.348337 8.143250 7.066456 28 C 10.068222 10.972512 10.709579 9.484592 8.431898 29 C 10.821553 11.825507 11.689691 10.520370 9.386273 30 C 10.294535 11.398772 11.425352 10.350096 9.126756 31 C 8.937442 10.065877 10.152142 9.127181 7.871700 32 H 7.919893 8.351892 8.078746 7.333171 6.846646 33 H 9.042469 9.998623 10.057700 9.169805 8.123775 34 H 5.100144 5.985514 5.825324 4.715987 3.535714 35 H 6.793233 8.061642 8.386868 7.535406 6.162838 36 H 2.942310 4.261364 5.271718 5.279885 4.280019 37 H 1.084508 2.133703 3.385938 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156109 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246944 9.035980 8.663394 7.405610 6.430587 42 H 11.899705 12.892597 12.728959 11.540099 10.427799 43 H 11.020187 12.176585 12.286733 11.258017 10.002000 44 H 6.998828 8.151626 8.473081 7.720531 6.495923 45 H 5.339615 6.428712 6.726419 6.025639 4.851442 46 H 6.463738 7.450403 7.320627 6.160171 4.928942 47 H 6.816316 7.972955 8.115165 7.141692 5.825866 48 H 7.845051 8.947107 8.939471 7.825716 6.543572 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405895 1.385432 0.000000 29 C 2.824643 2.428641 1.385080 0.000000 30 C 2.442795 2.786062 2.381291 1.390390 0.000000 31 C 1.394798 2.379031 2.720964 2.393793 1.384209 32 H 5.574490 5.511310 6.296727 7.067118 7.117542 33 H 3.037148 3.513544 3.888556 3.882814 3.446262 34 H 3.197240 3.608348 4.992934 5.876643 5.635548 35 H 2.756848 4.038634 4.997284 5.053591 4.097537 36 H 7.296603 8.318255 9.606663 10.030005 9.206165 37 H 8.305460 9.122027 10.490561 11.129261 10.477970 38 H 10.017958 10.604746 11.989083 12.811828 12.339384 39 H 8.140776 8.187762 9.476520 10.605315 10.576458 40 H 5.904447 6.147491 7.491426 8.494939 8.326473 41 H 2.145594 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083163 2.162603 43 H 3.409821 3.868991 3.377979 2.162602 1.083432 44 H 2.747699 3.986245 4.920854 4.979265 4.051857 45 H 3.461149 4.469738 5.690344 6.120155 5.428720 46 H 3.332297 3.678955 4.773040 5.479227 5.251472 47 H 4.011562 4.744186 5.669422 5.993688 5.430016 48 H 2.669596 3.206108 3.958852 4.274842 3.880796 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988458 4.161547 0.000000 34 H 4.435703 4.992943 4.912381 0.000000 35 H 2.821882 7.126038 4.730013 3.499229 0.000000 36 H 7.842637 8.806740 8.543785 5.247751 5.211171 37 H 9.099081 8.376391 9.216760 5.630120 6.805291 38 H 10.992045 9.096591 10.832003 7.005988 8.928810 39 H 9.429573 7.383541 9.447013 5.001413 8.073497 40 H 7.129131 6.497517 7.548184 2.760969 5.623680 41 H 3.366818 5.165700 4.088576 3.167175 4.521393 42 H 3.386799 7.828410 4.644961 6.929806 6.061204 43 H 2.135334 7.911396 3.972719 6.557253 4.570020 44 H 2.816149 5.159375 2.707778 3.629718 2.568555 45 H 4.111738 4.597304 3.801680 2.534822 3.068135 46 H 4.260595 7.379378 6.166094 2.657934 3.061180 47 H 4.436048 8.580404 6.760005 3.902081 2.514672 48 H 3.080694 7.836387 5.637046 3.751657 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336800 0.000000 38 H 4.727199 2.458532 0.000000 39 H 6.290391 4.956415 4.301634 0.000000 40 H 4.745896 4.297044 4.956069 2.473171 0.000000 41 H 8.223271 8.795581 10.074083 7.347579 5.466940 42 H 11.094012 12.212362 13.883357 11.584462 9.516840 43 H 9.714105 11.119713 13.085304 11.536955 9.243455 44 H 5.988579 7.000890 8.948047 8.245534 6.077310 45 H 4.831461 5.443121 7.240875 6.601216 4.560233 46 H 5.819985 6.901549 8.477867 6.381202 4.040687 47 H 5.394340 7.007744 8.907604 7.552412 5.154206 48 H 6.715031 8.126536 9.938009 8.087135 5.700724 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519665 0.000000 44 H 4.468557 5.976001 4.531989 0.000000 45 H 4.538888 7.175206 6.084296 1.772636 0.000000 46 H 3.518170 6.439718 6.086265 4.761932 4.406864 47 H 4.912622 6.913866 6.011036 4.912796 4.850454 48 H 3.563331 5.176660 4.579732 4.426496 4.754082 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729775 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5496033663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5071501802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000020 -0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3004 2532. 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 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000002045 0.000000853 0.000000301 2 9 0.000000761 0.000001377 0.000001421 3 9 -0.000000713 0.000000260 -0.000000377 4 8 0.000001154 0.000000438 -0.000001206 5 7 -0.000002068 -0.000002326 -0.000002039 6 7 0.000005500 -0.000000722 0.000003548 7 7 0.000000658 -0.000002290 0.000001225 8 7 0.000001017 0.000000872 -0.000002181 9 7 -0.000001068 -0.000001635 -0.000002308 10 6 0.000001710 -0.000000211 0.000000047 11 6 0.000001988 0.000002095 -0.000001128 12 6 -0.000000085 -0.000001147 -0.000002044 13 6 -0.000001283 0.000002643 0.000000044 14 6 0.000000153 -0.000000231 0.000001851 15 6 -0.000001468 0.000000582 0.000000693 16 6 -0.000003839 0.000001085 -0.000002174 17 6 0.000000328 0.000001241 -0.000000648 18 6 -0.000001673 -0.000000474 0.000004658 19 6 0.000000626 -0.000003850 -0.000000256 20 6 -0.000000057 -0.000000261 -0.000000784 21 6 0.000000864 -0.000001073 0.000000799 22 6 -0.000001167 -0.000000577 -0.000000407 23 6 0.000000626 -0.000001921 -0.000002135 24 6 -0.000000990 -0.000001587 -0.000001524 25 6 0.000000787 -0.000001344 -0.000000249 26 6 -0.000000146 0.000001384 -0.000000102 27 6 -0.000000941 0.000000834 0.000000922 28 6 -0.000000018 -0.000000698 -0.000000141 29 6 -0.000000539 0.000001633 0.000000194 30 6 -0.000000856 0.000001642 0.000001925 31 6 0.000000261 0.000000990 0.000000656 32 1 0.000001073 -0.000002308 -0.000000592 33 1 0.000000972 0.000000437 0.000000327 34 1 -0.000000679 -0.000000883 0.000001247 35 1 -0.000000101 0.000001757 0.000000432 36 1 0.000000307 0.000000659 0.000000115 37 1 0.000000881 -0.000000502 0.000000109 38 1 0.000000511 -0.000001685 -0.000000643 39 1 -0.000000632 -0.000001613 -0.000001185 40 1 -0.000000839 -0.000001000 -0.000001115 41 1 -0.000000884 -0.000000056 -0.000000473 42 1 -0.000000076 0.000001227 -0.000000085 43 1 0.000000056 0.000001419 0.000001298 44 1 0.000000476 0.000000908 0.000001050 45 1 0.000000772 -0.000000290 0.000001079 46 1 -0.000001650 0.000000702 -0.000000495 47 1 -0.000000721 0.000002151 0.000000157 48 1 -0.000001034 0.000001493 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004925 RMS 0.000000647 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= 3.48D-10 DEPred=-4.35D-11 R=-8.00D+00 Trust test=-8.00D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00230 0.00312 0.00425 0.00630 Eigenvalues --- 0.00776 0.00837 0.00994 0.01417 0.01480 Eigenvalues --- 0.01641 0.01754 0.01807 0.01895 0.01956 Eigenvalues --- 0.02011 0.02049 0.02113 0.02140 0.02167 Eigenvalues --- 0.02204 0.02218 0.02229 0.02257 0.02322 Eigenvalues --- 0.02337 0.02407 0.02515 0.02667 0.02700 Eigenvalues --- 0.02823 0.03221 0.03879 0.04378 0.04592 Eigenvalues --- 0.04714 0.04962 0.05154 0.05390 0.05491 Eigenvalues --- 0.05576 0.05894 0.06145 0.06860 0.07137 Eigenvalues --- 0.08100 0.08440 0.08741 0.09275 0.11817 Eigenvalues --- 0.12413 0.13378 0.13404 0.14278 0.14524 Eigenvalues --- 0.15128 0.15362 0.15627 0.15821 0.15865 Eigenvalues --- 0.15915 0.15989 0.16107 0.16567 0.17217 Eigenvalues --- 0.17419 0.18555 0.19316 0.20390 0.20994 Eigenvalues --- 0.21366 0.21524 0.21833 0.22280 0.22464 Eigenvalues --- 0.22764 0.23073 0.23224 0.24047 0.24381 Eigenvalues --- 0.24943 0.25382 0.26412 0.27522 0.28348 Eigenvalues --- 0.28828 0.29297 0.29650 0.30429 0.30670 Eigenvalues --- 0.31755 0.32969 0.33661 0.33981 0.34132 Eigenvalues --- 0.34618 0.34666 0.34803 0.35004 0.35260 Eigenvalues --- 0.35486 0.35567 0.35593 0.35601 0.35721 Eigenvalues --- 0.35801 0.36027 0.36136 0.36300 0.37093 Eigenvalues --- 0.37521 0.38105 0.38455 0.40630 0.41460 Eigenvalues --- 0.41804 0.42035 0.43175 0.43950 0.44313 Eigenvalues --- 0.45053 0.45924 0.46454 0.47329 0.47961 Eigenvalues --- 0.48272 0.48750 0.49200 0.49331 0.50947 Eigenvalues --- 0.51369 0.52574 0.53422 0.55571 0.60639 Eigenvalues --- 0.62374 0.65762 1.26597 Eigenvalue 1 is 4.13D-06 Eigenvector: D18 D19 D17 D66 D68 1 -0.25542 -0.24079 -0.21633 0.17095 0.17081 D52 D13 D42 D76 D53 1 -0.16947 0.16863 -0.15675 -0.15606 -0.14752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-1.91157339D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06810 0.40993 0.29420 0.10580 0.12197 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93028 0.00000 0.00001 0.00000 0.00001 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14462 A41 2.15394 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0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 -0.00001 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 -0.00001 0.00000 -0.00001 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13577 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D100 0.00307 0.00000 0.00001 0.00000 0.00001 0.00308 D101 -3.10864 0.00000 -0.00001 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00001 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00001 -0.00001 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 -0.00001 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.425761D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925965 6.672886 2 9 0 -2.016728 10.808385 2.836417 3 9 0 2.401839 9.484254 -0.008821 4 8 0 1.073547 8.395181 4.459983 5 7 0 1.118797 11.162732 5.088446 6 7 0 2.141132 10.899711 5.933404 7 7 0 2.716617 12.529638 4.474700 8 7 0 -0.509362 7.358212 6.484858 9 7 0 3.786677 4.284839 11.984553 10 6 0 3.070460 11.743900 5.526146 11 6 0 1.482706 12.129609 4.227286 12 6 0 -0.105874 10.394597 5.141455 13 6 0 -0.065422 9.168564 4.188091 14 6 0 -1.363907 8.315542 4.368357 15 6 0 -1.368312 7.099395 3.430988 16 6 0 -1.496643 7.856811 5.797017 17 6 0 -2.208044 7.236944 8.038231 18 6 0 -0.889387 7.009071 7.764267 19 6 0 2.996920 4.748043 11.272881 20 6 0 0.111146 6.432785 8.681740 21 6 0 -0.107153 6.404042 10.064317 22 6 0 0.833377 5.849617 10.917479 23 6 0 2.017879 5.320602 10.392512 24 6 0 2.251800 5.352524 9.013686 25 6 0 1.302029 5.905754 8.169085 26 6 0 0.056820 9.654380 2.746428 27 6 0 1.182316 9.332432 1.990228 28 6 0 1.304652 9.809486 0.695285 29 6 0 0.340835 10.608762 0.103117 30 6 0 -0.787645 10.936445 0.846316 31 6 0 -0.908123 10.458268 2.139708 32 1 0 4.035977 11.799271 6.008437 33 1 0 0.825719 12.505567 3.456209 34 1 0 0.919313 7.960267 5.317115 35 1 0 -2.220490 8.950646 4.131629 36 1 0 -2.756237 7.023433 8.943609 37 1 0 -1.010052 6.833111 10.484827 38 1 0 0.659237 5.832704 11.987171 39 1 0 3.171012 4.943622 8.610106 40 1 0 1.477348 5.927334 7.100008 41 1 0 1.958706 8.715596 2.422267 42 1 0 0.471859 10.964778 -0.911442 43 1 0 -1.573584 11.558397 0.434856 44 1 0 -0.944851 11.045778 4.893643 45 1 0 -0.215947 10.058801 6.173024 46 1 0 -0.485716 6.482542 3.612155 47 1 0 -2.261917 6.493582 3.598124 48 1 0 -1.360933 7.421088 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466606 3.876689 5.517755 2.838372 0.000000 6 N 5.978007 5.185314 6.114043 3.095703 1.352148 7 N 7.655807 5.296343 5.429126 4.449003 2.190467 8 N 2.553427 5.242801 7.427180 2.771466 4.367521 9 N 9.349801 12.646128 13.145064 8.993060 10.098479 10 C 7.255490 5.830036 6.015722 4.042064 2.082865 11 C 6.608511 3.990763 5.078120 3.763975 1.344945 12 C 4.094845 3.022546 5.800231 2.419318 1.446603 13 C 4.035060 2.885070 4.878638 1.403317 2.487915 14 C 2.848250 2.997880 5.891215 2.440476 3.845626 15 C 3.718696 3.811898 5.633283 2.949673 5.044164 16 C 1.734157 4.212769 7.180145 2.946757 4.274542 17 C 1.718465 6.312738 9.542351 4.991414 5.931350 18 C 2.540033 6.323716 8.796567 4.085670 5.333453 19 C 8.192887 11.534225 12.250004 7.963451 9.106196 20 C 3.986614 7.605361 9.491289 4.753992 6.024908 21 C 4.705210 8.676823 10.828243 6.063600 6.993381 22 C 6.079428 9.900306 11.621303 6.945274 7.892293 23 C 6.761656 10.172924 11.210314 6.748310 7.941785 24 C 6.292602 9.281455 9.924683 5.601986 7.102797 25 C 4.975587 7.967891 8.994075 4.472905 6.095877 26 C 5.262920 2.374748 3.622078 2.357029 2.981271 27 C 6.428712 3.623307 2.346590 2.643853 3.599026 28 C 7.598586 4.076004 1.343637 4.028227 4.600618 29 C 7.839991 3.615091 2.350487 4.941568 5.075985 30 C 6.918817 2.342551 3.607344 4.793814 4.656329 31 C 5.594980 1.355356 4.064570 3.683343 3.646879 32 H 8.051898 6.904985 6.651098 4.770904 3.124341 33 H 6.774430 3.368097 4.859930 4.238426 2.133846 34 H 4.139538 4.783929 5.734632 0.973454 3.216810 35 H 2.846544 2.273827 6.228482 3.356641 4.118211 36 H 2.454835 7.222917 10.621082 6.054076 6.856527 37 H 4.433101 8.678386 11.348401 6.563551 7.238684 38 H 6.778873 10.754278 12.659948 7.962192 8.729994 39 H 7.115260 9.728493 9.772147 5.791039 7.435792 40 H 4.914251 7.362841 8.002612 3.636351 5.619993 41 H 6.572548 4.511692 2.587931 2.244652 3.715163 42 H 8.874293 4.501552 2.594514 5.984736 6.037911 43 H 7.356548 2.554680 4.505875 5.763236 5.390859 44 H 4.133857 2.331836 6.137820 3.359711 2.076119 45 H 3.536097 3.864924 6.737812 2.713842 2.043652 46 H 4.210913 4.653889 5.519032 2.609272 5.163146 47 H 3.469662 4.388375 6.610960 3.934997 5.954095 48 H 4.613224 3.479319 4.914864 3.342468 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418046 0.000000 9 N 9.114864 11.203554 7.625498 0.000000 10 C 1.319911 1.359459 5.741821 9.892501 0.000000 11 C 2.203864 1.320521 5.641914 11.270487 2.087289 12 C 2.435438 3.601308 3.344722 9.965394 3.472420 13 C 3.303312 4.372494 2.957971 9.973678 4.272763 14 C 4.627376 5.866907 2.475137 10.039000 5.723437 15 C 5.746363 6.874847 3.182908 10.375891 6.757501 16 C 4.744602 6.429261 1.302479 8.885835 6.003437 17 C 6.063125 8.060003 2.305037 7.760481 7.381451 18 C 5.260531 7.368933 1.379567 6.862786 6.565682 19 C 8.190568 10.336685 6.483222 1.159634 9.053860 20 C 5.623843 7.852342 2.463277 5.388114 6.850055 21 C 6.506171 8.760161 3.726224 4.831174 7.694563 22 C 7.214893 9.469883 4.871031 3.508441 8.295395 23 C 7.143198 9.353017 5.080212 2.595390 8.127004 24 C 6.345996 8.504670 4.247561 3.510249 7.326856 25 C 5.535518 7.715269 2.868343 4.833078 6.648038 26 C 4.006498 4.281187 4.423664 11.317542 4.601625 27 C 4.350210 4.329990 5.192399 11.495539 4.677925 28 C 5.415365 4.865887 6.543587 12.811313 5.495203 29 C 6.108844 5.333371 7.212179 13.893681 6.176459 30 C 5.870055 5.289923 6.683887 13.756039 6.118641 31 C 4.887224 4.783461 5.352539 12.532890 5.380514 32 H 2.098875 2.150929 6.372604 9.604311 1.080692 33 H 3.231962 2.147882 6.119674 12.209844 3.147005 34 H 3.242374 4.981879 1.940929 8.135433 4.357408 35 H 5.105781 6.107529 3.316849 10.932713 6.143379 36 H 6.933331 8.957766 3.347534 7.717316 8.240889 37 H 6.868963 9.080755 4.065240 5.634845 8.084240 38 H 8.032351 10.272242 5.828228 3.489524 9.083010 39 H 6.610626 8.651918 4.887952 3.492840 7.467576 40 H 5.150349 7.212381 2.524448 5.647086 6.232774 41 H 4.139049 4.397025 4.943531 10.696280 4.476683 42 H 7.045752 6.041378 8.287060 14.896855 6.985864 43 H 6.668359 5.972393 7.441548 14.663988 6.893677 44 H 3.259713 3.972871 4.039772 10.880195 4.124337 45 H 2.514035 4.193957 2.734321 9.117758 3.749464 46 H 5.639140 6.896832 3.003294 9.652993 6.632619 47 H 6.652394 7.873256 3.486011 10.573374 7.727701 48 H 6.077914 6.861594 4.185708 11.333299 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761325 2.550059 1.564036 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440347 2.967213 2.521454 1.506360 2.487617 17 C 7.216863 4.772966 4.810983 3.917131 4.685163 18 C 6.660103 4.353714 4.258094 3.669365 4.360600 19 C 10.316044 8.894115 8.894560 8.911583 9.277898 20 C 7.360512 5.317581 5.263890 4.932122 5.495776 21 C 8.329508 6.337121 6.494179 6.138178 6.787864 22 C 9.198838 7.409554 7.556978 7.334838 7.902970 23 C 9.201032 7.604561 7.592219 7.529713 7.943123 24 C 8.332467 6.780509 6.574043 6.590288 6.879192 25 C 7.369314 5.594501 5.325801 5.230661 5.568218 26 C 3.217585 2.512080 1.526222 2.538032 3.004592 27 C 3.594281 3.566210 2.532648 3.629437 3.683470 28 C 4.229622 4.701102 3.806255 4.779595 4.687579 29 C 4.541543 5.062634 4.350429 5.133934 5.129481 30 C 4.243712 4.382536 3.848957 4.427864 4.662688 31 C 3.587119 3.107754 2.563075 3.125042 3.627838 32 H 3.130626 4.458666 5.201515 6.632118 7.611729 33 H 1.080525 2.857291 3.530633 4.814851 5.834476 34 H 4.346096 2.647230 1.924677 2.497891 3.087362 35 H 4.881457 2.752516 2.166794 1.092306 2.155049 36 H 8.141583 5.731104 5.870011 4.953893 5.685164 37 H 8.568755 6.484855 6.782002 6.303493 7.067949 38 H 10.027209 8.261967 8.513445 8.264619 8.883902 39 H 8.584748 7.244491 6.919455 7.065958 7.216376 40 H 6.835259 5.128250 4.622225 4.608490 4.788863 41 H 3.891035 3.804670 2.724043 3.871314 3.833886 42 H 5.365181 6.107081 5.433258 6.185852 6.097878 43 H 4.904050 5.065636 4.698151 5.102206 5.376025 44 H 2.740757 1.090564 2.189779 2.811712 4.229967 45 H 3.310523 1.090418 2.180628 2.759274 4.195807 46 H 6.011857 4.217488 2.779040 2.168628 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800212 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503634 3.719977 1.400001 22 C 5.973019 4.411915 3.775580 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537981 4.938903 3.764605 2.454499 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399564 26 C 3.866600 6.243139 5.750798 10.267265 6.753484 27 C 4.883228 7.243200 6.559686 10.510807 7.371003 28 C 6.139043 8.536735 7.913699 11.847679 8.752715 29 C 6.585595 8.990661 8.553622 12.890557 9.543810 30 C 5.873352 8.211424 7.955668 12.701674 9.082106 31 C 4.526570 6.845385 6.597952 11.457350 7.748651 32 H 6.796879 7.995167 7.091415 8.860802 7.165892 33 H 5.699445 7.612952 7.191135 11.224689 8.043349 34 H 2.465330 4.208091 3.188216 7.078558 3.782464 35 H 2.119892 4.265966 4.328695 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860236 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633397 2.675618 3.403750 40 H 3.776942 4.022121 2.685671 4.594856 2.150317 41 H 4.905700 7.147536 6.289740 9.754627 6.914167 42 H 7.651005 10.058592 9.631642 13.909761 10.615941 43 H 6.516166 8.768626 8.653598 13.591660 9.855014 44 H 3.360070 5.098167 4.953641 9.792533 6.061725 45 H 2.574941 3.925599 3.505200 8.033381 4.421384 46 H 2.772041 4.808917 4.204784 8.592087 5.104841 47 H 2.697994 4.502226 4.416595 9.465949 5.610551 48 H 3.440249 5.717164 5.413433 10.251433 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008938 9.046842 9.004998 7.912170 6.708796 27 C 8.684993 9.588930 9.348332 8.143244 7.066450 28 C 10.068217 10.972507 10.709574 9.484587 8.431892 29 C 10.821547 11.825502 11.689686 10.520365 9.386267 30 C 10.294527 11.398766 11.425345 10.350088 9.126748 31 C 8.937434 10.065870 10.152136 9.127174 7.871692 32 H 7.919860 8.351869 8.078736 7.333168 6.846635 33 H 9.042452 9.998614 10.057696 9.169802 8.123767 34 H 5.100137 5.985508 5.825318 4.715981 3.535707 35 H 6.793245 8.061653 8.386873 7.535405 6.162836 36 H 2.942325 4.261377 5.271729 5.279894 4.280025 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663388 7.405604 6.430580 42 H 11.899700 12.892593 12.728954 11.540093 10.427793 43 H 11.020178 12.176577 12.286724 11.258008 10.001990 44 H 6.998809 8.151613 8.473073 7.720523 6.495909 45 H 5.339594 6.428699 6.726410 6.025627 4.851423 46 H 6.463735 7.450393 7.320609 6.160151 4.928927 47 H 6.816355 7.972986 8.115186 7.141707 5.825885 48 H 7.845056 8.947103 8.939456 7.825693 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574492 5.511323 6.296743 7.067121 7.117535 33 H 3.037148 3.513552 3.888564 3.882809 3.446248 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038620 4.997268 5.053578 4.097527 36 H 7.296590 8.318244 9.606651 10.029992 9.206148 37 H 8.305456 9.122023 10.490557 11.129257 10.477963 38 H 10.017956 10.604743 11.989080 12.811825 12.339379 39 H 8.140771 8.187756 9.476514 10.605309 10.576451 40 H 5.904441 6.147485 7.491421 8.494934 8.326466 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986253 4.920862 4.979268 4.051854 45 H 3.461145 4.469735 5.690343 6.120150 5.428712 46 H 3.332324 3.678974 4.773060 5.479255 5.251503 47 H 4.011555 4.744169 5.669400 5.993672 5.430005 48 H 2.669584 3.206075 3.958821 4.274832 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988447 4.161548 0.000000 34 H 4.435701 4.992942 4.912381 0.000000 35 H 2.821876 7.126041 4.730016 3.499228 0.000000 36 H 7.842620 8.806704 8.543756 5.247741 5.211173 37 H 9.099075 8.376349 9.216739 5.630114 6.805310 38 H 10.992041 9.096568 10.831995 7.005984 8.928825 39 H 9.429565 7.383547 9.447013 5.001408 8.073493 40 H 7.129123 6.497518 7.548180 2.760964 5.623672 41 H 3.366816 5.165726 4.088591 3.167177 4.521377 42 H 3.386801 7.828413 4.644957 6.929807 6.061192 43 H 2.135332 7.911384 3.972702 6.557250 4.570010 44 H 2.816145 5.159376 2.707788 3.629713 2.568560 45 H 4.111729 4.597302 3.801686 2.534807 3.068142 46 H 4.260625 7.379395 6.166118 2.657943 3.061181 47 H 4.436042 8.580409 6.760000 3.902092 2.514658 48 H 3.080704 7.836369 5.637039 3.751640 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336822 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290399 4.956415 4.301633 0.000000 40 H 4.745897 4.297045 4.956070 2.473173 0.000000 41 H 8.223261 8.795577 10.074080 7.347573 5.466934 42 H 11.094000 12.212358 13.883354 11.584456 9.516836 43 H 9.714085 11.119704 13.085298 11.536947 9.243446 44 H 5.988539 7.000868 8.948038 8.245528 6.077298 45 H 4.831425 5.443099 7.240866 6.601206 4.560216 46 H 5.819985 6.901554 8.477859 6.381179 4.040667 47 H 5.394378 7.007791 8.907638 7.552421 5.154215 48 H 6.715048 8.126552 9.938009 8.087105 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976005 4.531982 0.000000 45 H 4.538888 7.175203 6.084286 1.772636 0.000000 46 H 3.518176 6.439746 6.086295 4.761947 4.406864 47 H 4.912601 6.913849 6.011024 4.912792 4.850453 48 H 3.563283 5.176652 4.579747 4.426499 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507936045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083403935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000007 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3432 1990. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3142 1520. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000001187 0.000000727 2 9 0.000000296 0.000001505 0.000001023 3 9 -0.000000992 0.000000252 -0.000000227 4 8 -0.000000319 -0.000000051 -0.000000274 5 7 0.000001034 -0.000000184 0.000000146 6 7 0.000001080 -0.000000846 0.000000018 7 7 0.000001237 -0.000000810 0.000000077 8 7 -0.000000230 -0.000000058 0.000000121 9 7 -0.000000173 -0.000002849 -0.000001656 10 6 0.000001517 -0.000001293 0.000000132 11 6 0.000001144 -0.000000284 0.000000542 12 6 0.000000841 0.000000420 0.000000415 13 6 0.000000096 0.000000120 0.000000413 14 6 -0.000000289 0.000001103 0.000000315 15 6 -0.000001138 0.000000949 0.000000098 16 6 -0.000000087 0.000000867 0.000000356 17 6 0.000000166 0.000000486 0.000000202 18 6 0.000000012 0.000000093 0.000000027 19 6 -0.000000418 -0.000002164 -0.000001597 20 6 -0.000000192 -0.000000597 -0.000000342 21 6 0.000000267 -0.000000813 -0.000000380 22 6 0.000000225 -0.000001243 -0.000000728 23 6 0.000000018 -0.000001740 -0.000000946 24 6 -0.000000562 -0.000001455 -0.000001121 25 6 -0.000000431 -0.000001003 -0.000000596 26 6 -0.000000320 0.000000839 0.000000220 27 6 -0.000000434 0.000000317 -0.000000024 28 6 -0.000000456 0.000000497 -0.000000181 29 6 -0.000000549 0.000001122 0.000000559 30 6 -0.000000079 0.000001362 0.000000713 31 6 0.000000122 0.000001283 0.000000655 32 1 0.000001590 -0.000001720 -0.000000214 33 1 0.000001263 0.000000141 0.000000696 34 1 -0.000000329 -0.000000164 -0.000000299 35 1 -0.000000146 0.000001435 0.000000720 36 1 0.000000173 0.000000631 0.000000444 37 1 0.000000495 -0.000000428 -0.000000014 38 1 0.000000431 -0.000001450 -0.000000616 39 1 -0.000000775 -0.000001814 -0.000001384 40 1 -0.000000690 -0.000000813 -0.000000832 41 1 -0.000000644 -0.000000090 -0.000000327 42 1 -0.000000478 0.000001198 0.000000424 43 1 0.000000066 0.000001771 0.000001091 44 1 0.000000860 0.000000705 0.000000859 45 1 0.000000750 0.000000000 0.000000546 46 1 -0.000001287 0.000000755 -0.000000182 47 1 -0.000001324 0.000001475 0.000000243 48 1 -0.000001226 0.000001357 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000391 RMS 0.000000062 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= -2.72D-10 DEPred=-2.43D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00002 0.00004 0.00262 0.00358 0.00419 Eigenvalues --- 0.00483 0.00810 0.00866 0.01024 0.01147 Eigenvalues --- 0.01575 0.01702 0.01792 0.01944 0.01957 Eigenvalues --- 0.02003 0.02088 0.02109 0.02142 0.02172 Eigenvalues --- 0.02182 0.02226 0.02246 0.02277 0.02307 Eigenvalues --- 0.02348 0.02399 0.02516 0.02585 0.02726 Eigenvalues --- 0.02832 0.02989 0.03392 0.03726 0.04364 Eigenvalues --- 0.04638 0.04849 0.05091 0.05242 0.05400 Eigenvalues --- 0.05620 0.06070 0.06112 0.06653 0.07012 Eigenvalues --- 0.08004 0.08526 0.08682 0.09473 0.11771 Eigenvalues --- 0.12446 0.12901 0.13560 0.14552 0.14701 Eigenvalues --- 0.15143 0.15312 0.15398 0.15754 0.15813 Eigenvalues --- 0.15932 0.15981 0.16069 0.16577 0.17197 Eigenvalues --- 0.17469 0.17928 0.19142 0.19956 0.20355 Eigenvalues --- 0.20996 0.21605 0.21759 0.22380 0.22587 Eigenvalues --- 0.22879 0.23199 0.23803 0.24140 0.24814 Eigenvalues --- 0.25396 0.25483 0.26331 0.26922 0.28015 Eigenvalues --- 0.28673 0.29327 0.29447 0.30145 0.30435 Eigenvalues --- 0.31229 0.32551 0.33407 0.33508 0.34386 Eigenvalues --- 0.34425 0.34726 0.34895 0.34988 0.35265 Eigenvalues --- 0.35454 0.35469 0.35496 0.35590 0.35686 Eigenvalues --- 0.35779 0.35964 0.36145 0.36381 0.36717 Eigenvalues --- 0.37234 0.37746 0.38558 0.40162 0.41055 Eigenvalues --- 0.42024 0.42649 0.43013 0.43609 0.45680 Eigenvalues --- 0.45797 0.46085 0.46330 0.47318 0.47998 Eigenvalues --- 0.48300 0.48620 0.48947 0.50059 0.50790 Eigenvalues --- 0.51539 0.52809 0.53558 0.55563 0.60216 Eigenvalues --- 0.61927 0.65352 1.24052 Eigenvalue 1 is 1.87D-05 Eigenvector: D18 D19 D71 D81 D89 1 -0.23228 -0.19270 0.18907 -0.18147 -0.17984 D4 D45 D91 D47 D39 1 -0.15240 -0.15206 -0.14186 -0.13312 -0.13234 Eigenvalue 2 is 4.12D-05 Eigenvector: D58 D52 D13 D59 D55 1 -0.23782 -0.22227 0.21280 -0.20858 -0.20624 D61 D57 D50 D48 D56 1 -0.20335 -0.19945 -0.17822 -0.17766 -0.17701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-2.00650129D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62163 0.04261 0.07136 0.27341 -0.00901 Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27707 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 -0.00001 -0.00001 2.19138 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 0.00000 0.00002 0.00002 2.71320 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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D123 -0.00867 0.00000 0.00000 -0.00004 -0.00004 -0.00871 D124 -3.13974 0.00000 0.00000 -0.00004 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.201662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.926009 6.672900 2 9 0 -2.016732 10.808370 2.836368 3 9 0 2.401907 9.484273 -0.008766 4 8 0 1.073542 8.395209 4.459997 5 7 0 1.118781 11.162756 5.088465 6 7 0 2.141107 10.899677 5.933417 7 7 0 2.716619 12.529635 4.474744 8 7 0 -0.509380 7.358187 6.484857 9 7 0 3.786777 4.284942 11.984512 10 6 0 3.070445 11.743857 5.526170 11 6 0 1.482714 12.129614 4.227302 12 6 0 -0.105896 10.394624 5.141441 13 6 0 -0.065433 9.168580 4.188088 14 6 0 -1.363917 8.315565 4.368376 15 6 0 -1.368359 7.099427 3.430992 16 6 0 -1.496651 7.856815 5.797026 17 6 0 -2.208052 7.236957 8.038235 18 6 0 -0.889403 7.009050 7.764269 19 6 0 2.996983 4.748095 11.272855 20 6 0 0.111135 6.432750 8.681733 21 6 0 -0.107159 6.404002 10.064312 22 6 0 0.833377 5.849586 10.917464 23 6 0 2.017892 5.320601 10.392491 24 6 0 2.251806 5.352520 9.013663 25 6 0 1.302018 5.905723 8.169068 26 6 0 0.056821 9.654374 2.746425 27 6 0 1.182340 9.332440 1.990257 28 6 0 1.304694 9.809485 0.695312 29 6 0 0.340873 10.608729 0.103105 30 6 0 -0.787632 10.936397 0.846279 31 6 0 -0.908118 10.458244 2.139680 32 1 0 4.035965 11.799204 6.008460 33 1 0 0.825742 12.505600 3.456229 34 1 0 0.919307 7.960305 5.317135 35 1 0 -2.220504 8.950681 4.131674 36 1 0 -2.756247 7.023474 8.943619 37 1 0 -1.010059 6.833065 10.484831 38 1 0 0.659244 5.832675 11.987159 39 1 0 3.171025 4.943634 8.610078 40 1 0 1.477333 5.927297 7.099989 41 1 0 1.958734 8.715626 2.422313 42 1 0 0.471900 10.964721 -0.911463 43 1 0 -1.573585 11.558308 0.434782 44 1 0 -0.944878 11.045810 4.893646 45 1 0 -0.215951 10.058816 6.173011 46 1 0 -0.485753 6.482584 3.612124 47 1 0 -2.261951 6.493602 3.598164 48 1 0 -1.361027 7.421114 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896698 0.000000 3 F 8.727225 5.419631 0.000000 4 O 4.652283 4.243738 4.787532 0.000000 5 N 5.466578 3.876721 5.517742 2.838369 0.000000 6 N 5.977944 5.185333 6.113995 3.095646 1.352149 7 N 7.655770 5.296380 5.429101 4.448978 2.190456 8 N 2.553423 5.242837 7.427179 2.771483 4.367559 9 N 9.349818 12.646120 13.144947 8.993012 10.098415 10 C 7.255427 5.830054 6.015661 4.042003 2.082848 11 C 6.608489 3.990802 5.078092 3.763954 1.344940 12 C 4.094828 3.022555 5.800211 2.419318 1.446605 13 C 4.035051 2.885069 4.878629 1.403318 2.487926 14 C 2.848236 2.997881 5.891238 2.440480 3.845622 15 C 3.718686 3.811853 5.633324 2.949709 5.044177 16 C 1.734152 4.212796 7.180153 2.946762 4.274551 17 C 1.718466 6.312766 9.542347 4.991412 5.931346 18 C 2.540037 6.323758 8.796564 4.085683 5.333480 19 C 8.192906 11.534235 12.249918 7.963423 9.106163 20 C 3.986623 7.605404 9.491271 4.754002 6.024939 21 C 4.705218 8.676872 10.828222 6.063605 6.993406 22 C 6.079432 9.900342 11.621263 6.945269 7.892304 23 C 6.761663 10.172944 11.210254 6.748296 7.941780 24 C 6.292611 9.281470 9.924623 5.601976 7.102800 25 C 4.975597 7.967919 8.994040 4.472913 6.095907 26 C 5.262915 2.374746 3.622077 2.357021 2.981296 27 C 6.428707 3.623304 2.346592 2.643833 3.599025 28 C 7.598587 4.075998 1.343639 4.028208 4.600619 29 C 7.840001 3.615092 2.350485 4.941557 5.076012 30 C 6.918823 2.342549 3.607343 4.793805 4.656371 31 C 5.594984 1.355355 4.064567 3.683336 3.646915 32 H 8.051831 6.905002 6.651020 4.770836 3.124327 33 H 6.774431 3.368156 4.859929 4.238428 2.133845 34 H 4.139528 4.783932 5.734614 0.973455 3.216795 35 H 2.846509 2.273840 6.228535 3.356647 4.118197 36 H 2.454831 7.222937 10.621077 6.054073 6.856508 37 H 4.433110 8.678446 11.348392 6.563560 7.238712 38 H 6.778878 10.754318 12.659908 7.962185 8.730001 39 H 7.115271 9.728498 9.772074 5.791026 7.435788 40 H 4.914266 7.362868 8.002582 3.636371 5.620038 41 H 6.572544 4.511690 2.587928 2.244635 3.715148 42 H 8.874302 4.501552 2.594516 5.984726 6.037947 43 H 7.356556 2.554682 4.505873 5.763231 5.390923 44 H 4.133837 2.331875 6.137835 3.359726 2.076131 45 H 3.536078 3.864948 6.737778 2.713816 2.043632 46 H 4.210923 4.653829 5.519019 2.609295 5.163150 47 H 3.469641 4.388359 6.611024 3.935019 5.954103 48 H 4.613207 3.479257 4.914958 3.342543 5.238923 6 7 8 9 10 6 N 0.000000 7 N 2.261793 0.000000 8 N 4.457726 6.418061 0.000000 9 N 9.114751 11.203429 7.625484 0.000000 10 C 1.319909 1.359462 5.741806 9.892357 0.000000 11 C 2.203873 1.320517 5.641942 11.270399 2.087284 12 C 2.435431 3.601298 3.344775 9.965377 3.472403 13 C 3.303285 4.372491 2.957999 9.973649 4.272732 14 C 4.627330 5.866897 2.475136 10.038979 5.723394 15 C 5.746337 6.874855 3.182907 10.375908 6.757476 16 C 4.744565 6.429255 1.302477 8.885824 6.003400 17 C 6.063082 8.059981 2.305031 7.760507 7.381406 18 C 5.260512 7.368937 1.379569 6.862789 6.565659 19 C 8.190487 10.336599 6.483216 1.159630 9.053755 20 C 5.623830 7.852345 2.463278 5.388113 6.850033 21 C 6.506158 8.760158 3.726225 4.831182 7.694540 22 C 7.214866 9.469863 4.871024 3.508457 8.295357 23 C 7.143151 9.352974 5.080203 2.595394 8.126941 24 C 6.345953 8.504635 4.247553 3.510243 7.326798 25 C 5.535501 7.715266 2.868341 4.833071 6.648011 26 C 4.006488 4.281208 4.423679 11.317492 4.601613 27 C 4.350170 4.329982 5.192400 11.495454 4.677878 28 C 5.415335 4.865887 6.543589 12.811219 5.495166 29 C 6.108850 5.333412 7.212193 13.893610 6.176464 30 C 5.870080 5.289986 6.683904 13.755992 6.118670 31 C 4.887237 4.783504 5.352561 12.532854 5.380528 32 H 2.098873 2.150927 6.372578 9.604136 1.080693 33 H 3.231971 2.147876 6.119722 12.209773 3.146998 34 H 3.242299 4.981840 1.940946 8.135391 4.357333 35 H 5.105733 6.107519 3.316843 10.932685 6.143337 36 H 6.933277 8.957729 3.347529 7.717367 8.240831 37 H 6.868955 9.080759 4.065246 5.634857 8.084226 38 H 8.032323 10.272217 5.828224 3.489549 9.082970 39 H 6.610574 8.651872 4.887945 3.492825 7.467506 40 H 5.150345 7.212393 2.524453 5.647072 6.232759 41 H 4.138984 4.396991 4.943530 10.696184 4.476606 42 H 7.045769 6.041436 8.287071 14.896778 6.985885 43 H 6.668412 5.972489 7.441569 14.663955 6.893741 44 H 3.259722 3.972881 4.039824 10.880178 4.124339 45 H 2.513996 4.193927 2.734364 9.117730 3.749422 46 H 5.639105 6.896821 3.003304 9.653032 6.632579 47 H 6.652355 7.873262 3.485973 10.573368 7.727667 48 H 6.077928 6.861643 4.185725 11.333332 6.940991 11 12 13 14 15 11 C 0.000000 12 C 2.523791 0.000000 13 C 3.341559 1.553610 0.000000 14 C 4.761321 2.550046 1.564033 0.000000 15 C 5.836567 3.921451 2.559728 1.535481 0.000000 16 C 5.440354 2.967232 2.521466 1.506357 2.487612 17 C 7.216859 4.772980 4.810989 3.917120 4.685156 18 C 6.660124 4.353760 4.258118 3.669365 4.360603 19 C 10.315990 8.894121 8.894549 8.911573 9.277920 20 C 7.360533 5.317633 5.263914 4.932122 5.495785 21 C 8.329527 6.337170 6.494201 6.138176 6.787870 22 C 9.198840 7.409591 7.556989 7.334829 7.902975 23 C 9.201013 7.604585 7.592220 7.529702 7.943135 24 C 8.332452 6.780536 6.574046 6.590279 6.879207 25 C 7.369327 5.594549 5.325820 5.230660 5.568232 26 C 3.217605 2.512081 1.526216 2.538037 3.004584 27 C 3.594269 3.566194 2.532636 3.629450 3.683494 28 C 4.229614 4.701086 3.806244 4.779611 4.687598 29 C 4.541574 5.062635 4.350426 5.133951 5.129475 30 C 4.243767 4.382545 3.848953 4.427870 4.662652 31 C 3.587161 3.107761 2.563070 3.125046 3.627804 32 H 3.130621 4.458652 5.201481 6.632069 7.611699 33 H 1.080524 2.857290 3.530653 4.814874 5.834503 34 H 4.346067 2.647228 1.924679 2.497893 3.087404 35 H 4.881453 2.752484 2.166793 1.092309 2.155051 36 H 8.141566 5.731105 5.870011 4.953880 5.685161 37 H 8.568782 6.484908 6.782029 6.303495 7.067954 38 H 10.027209 8.262001 8.513455 8.264610 8.883908 39 H 8.584721 7.244511 6.919453 7.065951 7.216397 40 H 6.835283 5.128307 4.622252 4.608496 4.788882 41 H 3.891001 3.804653 2.724037 3.871332 3.833938 42 H 5.365223 6.107086 5.433256 6.185866 6.097865 43 H 4.904137 5.065660 4.698152 5.102205 5.375966 44 H 2.740776 1.090568 2.189801 2.811715 4.229968 45 H 3.310506 1.090420 2.180618 2.759249 4.195795 46 H 6.011843 4.217483 2.779025 2.168619 1.091924 47 H 6.795805 4.716806 3.511156 2.172382 1.092464 48 H 5.800251 4.243009 2.824094 2.173758 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.431735 0.000000 18 C 2.226545 1.365955 0.000000 19 C 7.735735 6.614347 5.703164 0.000000 20 C 3.596453 2.537611 1.474767 4.228486 0.000000 21 C 4.717106 3.035219 2.503634 3.719987 1.400001 22 C 5.973013 4.411921 3.775575 2.453727 2.420786 23 C 6.316858 5.203224 4.267408 1.435765 2.792721 24 C 5.537976 4.938916 3.764607 2.454500 2.420649 25 C 4.155225 3.756313 2.486668 3.721089 1.399566 26 C 3.866608 6.243141 5.750813 10.267236 6.753495 27 C 4.883231 7.243193 6.559686 10.510746 7.370993 28 C 6.139050 8.536733 7.913701 11.847613 8.752705 29 C 6.585610 8.990671 8.553638 12.890512 9.543818 30 C 5.873366 8.211436 7.955690 12.701649 9.082124 31 C 4.526586 6.845398 6.597977 11.457334 7.748674 32 H 6.796835 7.995113 7.091382 8.860670 7.165857 33 H 5.699477 7.612968 7.191175 11.224652 8.043387 34 H 2.465332 4.208087 3.188227 7.078533 3.782472 35 H 2.119882 4.265938 4.328684 9.791852 5.699084 36 H 3.490284 1.079727 2.208207 6.610775 2.939289 37 H 4.822899 2.753933 2.728916 4.585245 2.160669 38 H 6.860231 5.078128 4.649189 2.674242 3.403873 39 H 6.179570 5.875440 4.633401 2.675613 3.403751 40 H 3.776948 4.022136 2.685684 4.594852 2.150324 41 H 4.905703 7.147527 6.289736 9.754556 6.914151 42 H 7.651019 10.058601 9.631657 13.909712 10.615947 43 H 6.516182 8.768644 8.653626 13.591649 9.855041 44 H 3.360094 5.098177 4.953684 9.792538 6.061773 45 H 2.574949 3.925610 3.505241 8.033375 4.421428 46 H 2.772043 4.808935 4.204808 8.592130 5.104870 47 H 2.697968 4.502190 4.416561 9.465942 5.610519 48 H 3.440253 5.717158 5.413448 10.251472 6.539545 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407759 1.399463 0.000000 24 C 2.788224 2.425587 1.398894 0.000000 25 C 2.413713 2.788630 2.407998 1.386171 0.000000 26 C 8.008950 9.046841 9.004983 7.912153 6.708797 27 C 8.684983 9.588904 9.348291 8.143203 7.066429 28 C 10.068208 10.972481 10.709529 9.484541 8.431867 29 C 10.821558 11.825497 11.689661 10.520335 9.386258 30 C 10.294551 11.398776 11.425336 10.350073 9.126749 31 C 8.937461 10.065885 10.152133 9.127167 7.871701 32 H 7.919824 8.351817 8.078654 7.333089 6.846591 33 H 9.042487 9.998630 10.057692 9.169803 8.123796 34 H 5.100138 5.985500 5.825304 4.715974 3.535717 35 H 6.793231 8.061633 8.386853 7.535391 6.162830 36 H 2.942340 4.261394 5.271756 5.279923 4.280048 37 H 1.084509 2.133696 3.385936 3.872482 3.401239 38 H 2.147353 1.083907 2.156643 3.407122 3.872507 39 H 3.872203 3.407253 2.156111 1.083989 2.147858 40 H 3.394860 3.872187 3.391291 2.142971 1.083573 41 H 8.246918 9.035939 8.663338 7.405556 6.430553 42 H 11.899710 12.892586 12.728926 11.540059 10.427779 43 H 11.020214 12.176600 12.286727 11.258002 10.001999 44 H 6.998853 8.151645 8.473094 7.720549 6.495954 45 H 5.339637 6.428728 6.726422 6.025641 4.851459 46 H 6.463764 7.450422 7.320644 6.160186 4.928958 47 H 6.816321 7.972952 8.115163 7.141687 5.825859 48 H 7.845075 8.947123 8.939486 7.825729 6.543589 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405890 1.385433 0.000000 29 C 2.824646 2.428647 1.385082 0.000000 30 C 2.442793 2.786064 2.381291 1.390394 0.000000 31 C 1.394796 2.379028 2.720960 2.393797 1.384208 32 H 5.574473 5.511266 6.296695 7.067118 7.117559 33 H 3.037195 3.513570 3.888585 3.882868 3.446334 34 H 3.197233 3.608331 4.992918 5.876636 5.635540 35 H 2.756866 4.038657 4.997314 5.053627 4.097562 36 H 7.296588 8.318234 9.606646 10.030000 9.206157 37 H 8.305477 9.122021 10.490560 11.129281 10.478001 38 H 10.017957 10.604717 11.989054 12.811823 12.339393 39 H 8.140747 8.187706 9.476456 10.605266 10.576424 40 H 5.904446 6.147470 7.491400 8.494925 8.326466 41 H 2.145592 1.081628 2.146352 3.402946 3.867587 42 H 3.907613 3.404268 2.147054 1.083164 2.162609 43 H 3.409821 3.868994 3.377980 2.162605 1.083432 44 H 2.747736 3.986271 4.920882 4.979305 4.051898 45 H 3.461137 4.469705 5.690317 6.120149 5.428724 46 H 3.332278 3.678950 4.773025 5.479198 5.251426 47 H 4.011564 4.744208 5.669444 5.993698 5.430002 48 H 2.669608 3.206154 3.958885 4.274846 3.880765 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988518 4.161540 0.000000 34 H 4.435696 4.992858 4.912375 0.000000 35 H 2.821904 7.125995 4.730041 3.499225 0.000000 36 H 7.842627 8.806639 8.543757 5.247736 5.211137 37 H 9.099113 8.376323 9.216782 5.630117 6.805297 38 H 10.992059 9.096513 10.832008 7.005973 8.928804 39 H 9.429549 7.383453 9.447002 5.001401 8.073482 40 H 7.129132 6.497486 7.548221 2.760994 5.623677 41 H 3.366814 5.165636 4.088588 3.167161 4.521414 42 H 3.386804 7.828426 4.645024 6.929799 6.061240 43 H 2.135337 7.911446 3.972817 6.557248 4.570036 44 H 2.816188 5.159381 2.707813 3.629720 2.568538 45 H 4.111739 4.597262 3.801681 2.534774 3.068102 46 H 4.260559 7.379350 6.166121 2.657991 3.061175 47 H 4.436038 8.580367 6.760038 3.902113 2.514675 48 H 3.080671 7.836385 5.637095 3.751712 2.474180 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727231 2.458524 0.000000 39 H 6.290432 4.956421 4.301640 0.000000 40 H 4.745922 4.297056 4.956072 2.473167 0.000000 41 H 8.223250 8.795565 10.074043 7.347517 5.466916 42 H 11.094007 12.212383 13.883350 11.584408 9.516822 43 H 9.714098 11.119755 13.085327 11.536928 9.243450 44 H 5.988532 7.000915 8.948067 8.245549 6.077354 45 H 4.831425 5.443149 7.240894 6.601211 4.560257 46 H 5.820012 6.901582 8.477889 6.381218 4.040700 47 H 5.394347 7.007757 8.907605 7.552411 5.154195 48 H 6.715040 8.126567 9.938028 8.087149 5.700740 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950596 2.519669 0.000000 44 H 4.468580 5.976046 4.532041 0.000000 45 H 4.538848 7.175205 6.084317 1.772644 0.000000 46 H 3.518188 6.439681 6.086202 4.761946 4.406855 47 H 4.912657 6.913869 6.010997 4.912795 4.850434 48 H 3.563398 5.176654 4.579670 4.426513 4.754078 46 47 48 46 H 0.000000 47 H 1.776287 0.000000 48 H 1.774106 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): 0.2322631 0.0729779 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511283498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086751856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000058 0.000004 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000001630 0.000000348 0.000002535 2 9 -0.000000384 0.000000491 0.000001392 3 9 -0.000001465 -0.000000075 0.000000656 4 8 -0.000002306 -0.000001120 0.000001353 5 7 -0.000008326 -0.000012231 -0.000003797 6 7 -0.000000817 0.000005789 -0.000004439 7 7 0.000007695 -0.000006061 -0.000000286 8 7 0.000002927 -0.000000111 0.000000612 9 7 0.000007142 -0.000007325 0.000005040 10 6 0.000009586 0.000003978 0.000002801 11 6 -0.000000768 0.000005911 0.000004507 12 6 0.000002958 -0.000000703 0.000005662 13 6 0.000000434 0.000002269 0.000004658 14 6 -0.000005214 0.000000531 -0.000005764 15 6 -0.000002721 0.000001302 -0.000000811 16 6 0.000002389 0.000002523 0.000000322 17 6 -0.000001605 0.000000984 0.000002971 18 6 0.000002072 -0.000000159 -0.000002626 19 6 -0.000013284 0.000004158 -0.000011161 20 6 -0.000001731 -0.000000142 -0.000002149 21 6 -0.000002948 0.000000665 -0.000003653 22 6 0.000006129 -0.000002806 0.000003969 23 6 0.000004411 -0.000003359 0.000001115 24 6 0.000000520 -0.000003465 0.000002384 25 6 -0.000003431 0.000001432 -0.000002403 26 6 -0.000000674 0.000002365 0.000000225 27 6 -0.000000246 0.000001450 -0.000003948 28 6 0.000000553 0.000000980 -0.000002749 29 6 -0.000003142 -0.000000220 0.000003615 30 6 0.000001345 0.000000860 -0.000001051 31 6 -0.000001031 0.000002844 -0.000000873 32 1 0.000000904 -0.000001751 -0.000000351 33 1 -0.000000127 -0.000000293 0.000000256 34 1 -0.000000096 -0.000000531 -0.000001117 35 1 0.000002074 0.000000550 0.000000183 36 1 0.000000083 -0.000000078 0.000000731 37 1 0.000001208 -0.000001027 -0.000000982 38 1 0.000000936 -0.000001756 -0.000001784 39 1 -0.000001527 -0.000001329 -0.000000895 40 1 -0.000001657 -0.000000167 -0.000000220 41 1 0.000000333 -0.000001007 0.000000554 42 1 0.000000136 0.000001322 0.000000821 43 1 0.000000952 0.000002133 0.000002316 44 1 0.000003197 -0.000001158 0.000000039 45 1 -0.000002040 0.000000359 -0.000000385 46 1 0.000000785 -0.000001044 -0.000000182 47 1 -0.000000501 0.000002585 0.000000156 48 1 -0.000001100 0.000002090 0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013284 RMS 0.000003250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010960 RMS 0.000001713 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= 1.59D-09 DEPred=-1.20D-11 R=-1.32D+02 Trust test=-1.32D+02 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00111 0.00282 0.00397 0.00425 Eigenvalues --- 0.00582 0.00766 0.00918 0.01108 0.01423 Eigenvalues --- 0.01589 0.01695 0.01875 0.01911 0.01926 Eigenvalues --- 0.01965 0.02004 0.02107 0.02125 0.02157 Eigenvalues --- 0.02171 0.02199 0.02235 0.02251 0.02274 Eigenvalues --- 0.02320 0.02344 0.02447 0.02538 0.02704 Eigenvalues --- 0.02711 0.03227 0.03452 0.04201 0.04354 Eigenvalues --- 0.04581 0.05012 0.05053 0.05284 0.05438 Eigenvalues --- 0.05543 0.05746 0.06148 0.06618 0.06969 Eigenvalues --- 0.07776 0.07972 0.08506 0.09424 0.11770 Eigenvalues --- 0.12218 0.12789 0.13702 0.14381 0.14618 Eigenvalues --- 0.15095 0.15106 0.15448 0.15684 0.15872 Eigenvalues --- 0.15916 0.15990 0.16099 0.16395 0.16827 Eigenvalues --- 0.17621 0.17976 0.18957 0.19971 0.20321 Eigenvalues --- 0.21079 0.21574 0.22138 0.22309 0.22534 Eigenvalues --- 0.22794 0.23028 0.23079 0.23812 0.24121 Eigenvalues --- 0.24929 0.25159 0.26051 0.26984 0.27648 Eigenvalues --- 0.27870 0.29100 0.29307 0.29612 0.30798 Eigenvalues --- 0.31393 0.32624 0.33143 0.34002 0.34148 Eigenvalues --- 0.34440 0.34633 0.34798 0.34900 0.35000 Eigenvalues --- 0.35309 0.35456 0.35493 0.35572 0.35606 Eigenvalues --- 0.35669 0.35938 0.36154 0.36289 0.36437 Eigenvalues --- 0.36575 0.37573 0.38012 0.39298 0.40798 Eigenvalues --- 0.41346 0.42413 0.42791 0.43597 0.44550 Eigenvalues --- 0.45070 0.45643 0.46372 0.47069 0.47577 Eigenvalues --- 0.48144 0.48481 0.48702 0.49325 0.50762 Eigenvalues --- 0.51424 0.51984 0.53506 0.55424 0.60808 Eigenvalues --- 0.62396 0.64084 1.26542 Eigenvalue 1 is 2.63D-05 Eigenvector: D52 D55 D61 D56 D62 1 0.21598 0.20467 0.20279 0.19476 0.19288 D54 D48 D60 D58 D71 1 0.18738 0.18690 0.18549 0.18503 0.17612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-1.24938608D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00237 0.59904 0.07303 -0.00727 0.33283 Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 0.00000 0.00001 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73369 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49542 0.00001 0.00001 0.00000 0.00001 2.49542 R13 2.46132 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19138 0.00001 0.00001 0.00000 0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 -0.00001 0.00000 -0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00001 2.95560 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84660 0.00000 0.00001 0.00000 0.00000 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06344 0.00000 0.00001 0.00000 0.00001 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71320 -0.00001 -0.00002 0.00000 -0.00002 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61838 0.00001 0.00001 0.00000 0.00001 2.61839 R36 2.04943 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00000 0.00001 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25784 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78759 0.00001 0.00002 0.00000 0.00002 1.78761 A7 1.78547 0.00000 0.00001 0.00000 0.00001 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00982 0.00000 -0.00001 0.00000 -0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 -0.00001 0.00000 -0.00001 2.14425 A14 2.20986 0.00000 0.00001 0.00000 0.00001 2.20987 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90277 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85836 0.00000 0.00003 0.00000 0.00003 1.85839 A18 1.93031 0.00000 -0.00002 0.00000 -0.00002 1.93029 A19 1.91784 0.00000 0.00002 0.00000 0.00002 1.91786 A20 1.89779 0.00000 -0.00001 0.00000 0.00000 1.89778 A21 1.91468 0.00000 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0.00001 0.00000 0.00000 3.13901 D87 -3.11524 0.00000 -0.00002 0.00000 -0.00002 -3.11527 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01647 D89 3.13886 0.00000 0.00005 0.00000 0.00005 3.13891 D90 0.00107 0.00000 0.00002 0.00000 0.00003 0.00109 D91 0.00711 0.00000 0.00002 0.00001 0.00003 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14072 0.00000 -0.00003 0.00000 -0.00003 3.14069 D94 0.00188 0.00000 -0.00003 0.00000 -0.00003 0.00185 D95 -0.00467 0.00000 -0.00001 0.00000 -0.00001 -0.00468 D96 3.13966 0.00000 -0.00001 0.00000 -0.00001 3.13966 D97 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13880 0.00000 -0.00002 -0.00001 -0.00002 3.13878 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10864 0.00000 -0.00001 0.00000 -0.00001 -3.10865 D102 0.02609 0.00000 -0.00001 0.00000 -0.00001 0.02607 D103 0.00133 0.00000 0.00001 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00001 -0.00001 0.00000 3.13606 D105 -0.02359 0.00000 -0.00001 0.00000 -0.00001 -0.02359 D106 3.10729 0.00000 -0.00001 0.00000 0.00000 3.10729 D107 -3.13275 0.00000 -0.00003 0.00000 -0.00002 -3.13277 D108 -0.00187 0.00000 -0.00002 0.00001 -0.00002 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13459 0.00000 0.00001 0.00000 0.00001 -3.13458 D113 -3.14076 0.00000 0.00000 0.00001 0.00000 -3.14076 D114 -0.00010 0.00000 -0.00002 0.00000 -0.00002 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 0.00000 -0.00105 D116 3.13961 0.00000 -0.00002 0.00000 -0.00002 3.13959 D117 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D118 3.14124 0.00000 -0.00002 0.00000 -0.00002 3.14122 D119 -3.14010 0.00000 0.00001 0.00000 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13200 0.00000 0.00003 0.00000 0.00003 3.13203 D122 0.00093 0.00000 0.00002 0.00000 0.00002 0.00096 D123 -0.00871 0.00000 0.00004 0.00000 0.00004 -0.00867 D124 -3.13978 0.00000 0.00004 0.00000 0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.702477D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925957 6.672888 2 9 0 -2.016737 10.808374 2.836410 3 9 0 2.401852 9.484282 -0.008811 4 8 0 1.073541 8.395176 4.459979 5 7 0 1.118799 11.162724 5.088445 6 7 0 2.141133 10.899692 5.933399 7 7 0 2.716627 12.529617 4.474698 8 7 0 -0.509362 7.358216 6.484857 9 7 0 3.786664 4.284835 11.984566 10 6 0 3.070467 11.743875 5.526141 11 6 0 1.482713 12.129599 4.227284 12 6 0 -0.105875 10.394595 5.141453 13 6 0 -0.065425 9.168562 4.188089 14 6 0 -1.363913 8.315543 4.368358 15 6 0 -1.368322 7.099397 3.430989 16 6 0 -1.496645 7.856814 5.797018 17 6 0 -2.208043 7.236937 8.038231 18 6 0 -0.889385 7.009073 7.764267 19 6 0 2.996917 4.748046 11.272887 20 6 0 0.111151 6.432792 8.681739 21 6 0 -0.107153 6.404041 10.064315 22 6 0 0.833376 5.849617 10.917478 23 6 0 2.017883 5.320609 10.392513 24 6 0 2.251810 5.352540 9.013688 25 6 0 1.302040 5.905772 8.169086 26 6 0 0.056818 9.654382 2.746427 27 6 0 1.182320 9.332444 1.990232 28 6 0 1.304658 9.809500 0.695289 29 6 0 0.340834 10.608767 0.103117 30 6 0 -0.787650 10.936442 0.846314 31 6 0 -0.908127 10.458265 2.139706 32 1 0 4.035986 11.799235 6.008430 33 1 0 0.825725 12.505565 3.456213 34 1 0 0.919307 7.960266 5.317113 35 1 0 -2.220494 8.950649 4.131633 36 1 0 -2.756238 7.023417 8.943605 37 1 0 -1.010057 6.833101 10.484825 38 1 0 0.659232 5.832700 11.987169 39 1 0 3.171023 4.943642 8.610108 40 1 0 1.477364 5.927359 7.100009 41 1 0 1.958716 8.715617 2.422275 42 1 0 0.471858 10.964783 -0.911441 43 1 0 -1.573592 11.558388 0.434851 44 1 0 -0.944848 11.045780 4.893638 45 1 0 -0.215952 10.058800 6.173024 46 1 0 -0.485720 6.482549 3.612148 47 1 0 -2.261922 6.493579 3.598136 48 1 0 -1.360957 7.421089 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727229 5.419634 0.000000 4 O 4.652290 4.243739 4.787552 0.000000 5 N 5.466608 3.876700 5.517736 2.838369 0.000000 6 N 5.978003 5.185321 6.114018 3.095693 1.352147 7 N 7.655808 5.296358 5.429089 4.448994 2.190466 8 N 2.553426 5.242798 7.427184 2.771462 4.367511 9 N 9.349798 12.646136 13.145077 8.993072 10.098482 10 C 7.255488 5.830048 6.015688 4.042053 2.082864 11 C 6.608516 3.990779 5.078092 3.763971 1.344945 12 C 4.094849 3.022553 5.800223 2.419319 1.446602 13 C 4.035062 2.885071 4.878638 1.403315 2.487912 14 C 2.848249 2.997874 5.891226 2.440475 3.845623 15 C 3.718690 3.811887 5.633305 2.949672 5.044161 16 C 1.734156 4.212766 7.180152 2.946755 4.274536 17 C 1.718465 6.312741 9.542357 4.991413 5.931350 18 C 2.540032 6.323716 8.796571 4.085668 5.333446 19 C 8.192885 11.534229 12.250010 7.963457 9.106193 20 C 3.986613 7.605359 9.491289 4.753988 6.024896 21 C 4.705207 8.676824 10.828244 6.063600 6.993376 22 C 6.079424 9.900307 11.621304 6.945275 7.892287 23 C 6.761654 10.172925 11.210315 6.748311 7.941775 24 C 6.292602 9.281453 9.924681 5.601983 7.102780 25 C 4.975587 7.967886 8.994072 4.472898 6.095857 26 C 5.262924 2.374748 3.622079 2.357029 2.981266 27 C 6.428718 3.623307 2.346591 2.643852 3.599011 28 C 7.598593 4.076004 1.343637 4.028227 4.600606 29 C 7.839995 3.615090 2.350487 4.941567 5.075981 30 C 6.918821 2.342550 3.607344 4.793813 4.656331 31 C 5.594984 1.355356 4.064570 3.683342 3.646882 32 H 8.051893 6.904996 6.651060 4.770890 3.124340 33 H 6.774437 3.368116 4.859909 4.238426 2.133845 34 H 4.139535 4.783927 5.734634 0.973454 3.216803 35 H 2.846545 2.273820 6.228493 3.356640 4.118208 36 H 2.454834 7.222921 10.621088 6.054076 6.856532 37 H 4.433096 8.678389 11.348404 6.563553 7.238686 38 H 6.778868 10.754279 12.659949 7.962193 8.729991 39 H 7.115260 9.728491 9.772145 5.791036 7.435773 40 H 4.914254 7.362834 8.002607 3.636338 5.619966 41 H 6.572555 4.511692 2.587933 2.244650 3.715138 42 H 8.874298 4.501551 2.594514 5.984736 6.037909 43 H 7.356552 2.554679 4.505874 5.763235 5.390867 44 H 4.133869 2.331844 6.137808 3.359710 2.076117 45 H 3.536098 3.864929 6.737808 2.713846 2.043653 46 H 4.210913 4.653874 5.519042 2.609263 5.163135 47 H 3.469650 4.388371 6.610988 3.934992 5.954092 48 H 4.613216 3.479305 4.914900 3.342477 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457721 6.418032 0.000000 9 N 9.114863 11.203549 7.625503 0.000000 10 C 1.319911 1.359458 5.741804 9.892495 0.000000 11 C 2.203864 1.320520 5.641905 11.270489 2.087289 12 C 2.435435 3.601306 3.344717 9.965401 3.472418 13 C 3.303304 4.372488 2.957968 9.973687 4.272755 14 C 4.627367 5.866902 2.475137 10.039007 5.723429 15 C 5.746353 6.874841 3.182909 10.375900 6.757491 16 C 4.744590 6.429252 1.302479 8.885839 6.003426 17 C 6.063120 8.060000 2.305037 7.760476 7.381446 18 C 5.260516 7.368921 1.379568 6.862786 6.565667 19 C 8.190558 10.336672 6.483225 1.159634 9.053845 20 C 5.623823 7.852323 2.463277 5.388115 6.850032 21 C 6.506162 8.760151 3.726224 4.831170 7.694551 22 C 7.214883 9.469871 4.871031 3.508436 8.295382 23 C 7.143182 9.352998 5.080214 2.595390 8.126982 24 C 6.345969 8.504641 4.247562 3.510254 7.326823 25 C 5.535487 7.715237 2.868344 4.833082 6.648002 26 C 4.006489 4.281178 4.423663 11.317552 4.601616 27 C 4.350190 4.329963 5.192400 11.495550 4.677900 28 C 5.415349 4.865864 6.543589 12.811325 5.495182 29 C 6.108838 5.333365 7.212179 13.893692 6.176452 30 C 5.870055 5.289928 6.683885 13.756049 6.118643 31 C 4.887223 4.783464 5.352538 12.532899 5.380515 32 H 2.098875 2.150930 6.372583 9.604299 1.080692 33 H 3.231962 2.147883 6.119669 12.209847 3.147005 34 H 3.242358 4.981866 1.940924 8.135445 4.357393 35 H 5.105773 6.107526 3.316848 10.932718 6.143373 36 H 6.933332 8.957769 3.347534 7.717308 8.240890 37 H 6.868961 9.080754 4.065240 5.634839 8.084238 38 H 8.032345 10.272234 5.828228 3.489516 9.083001 39 H 6.610596 8.651885 4.887954 3.492850 7.467538 40 H 5.150308 7.212340 2.524449 5.647091 6.232728 41 H 4.139015 4.396984 4.943533 10.696290 4.476641 42 H 7.045747 6.041373 8.287059 14.896867 6.985858 43 H 6.668365 5.972406 7.441546 14.663997 6.893687 44 H 3.259712 3.972868 4.039772 10.880204 4.124336 45 H 2.514034 4.193957 2.734316 9.117764 3.749464 46 H 5.639123 6.896815 3.003300 9.653009 6.632600 47 H 6.652382 7.873251 3.486005 10.573370 7.727689 48 H 6.077913 6.861597 4.185712 11.333315 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761323 2.550057 1.564036 0.000000 15 C 5.836559 3.921453 2.559724 1.535478 0.000000 16 C 5.440342 2.967210 2.521453 1.506359 2.487617 17 C 7.216864 4.772969 4.810985 3.917131 4.685160 18 C 6.660096 4.353711 4.258093 3.669365 4.360600 19 C 10.316039 8.894117 8.894564 8.911587 9.277905 20 C 7.360499 5.317575 5.263887 4.932121 5.495778 21 C 8.329503 6.337120 6.494179 6.138177 6.787863 22 C 9.198832 7.409553 7.556978 7.334837 7.902970 23 C 9.201021 7.604558 7.592219 7.529715 7.943128 24 C 8.332448 6.780501 6.574040 6.590290 6.879199 25 C 7.369292 5.594490 5.325795 5.230663 5.568225 26 C 3.217579 2.512078 1.526222 2.538036 3.004596 27 C 3.594260 3.566203 2.532647 3.629445 3.683485 28 C 4.229604 4.701097 3.806255 4.779604 4.687594 29 C 4.541538 5.062632 4.350429 5.133938 5.129486 30 C 4.243716 4.382538 3.848957 4.427865 4.662687 31 C 3.587123 3.107756 2.563075 3.125042 3.627836 32 H 3.130627 4.458663 5.201505 6.632108 7.611717 33 H 1.080525 2.857291 3.530635 4.814853 5.834479 34 H 4.346088 2.647227 1.924674 2.497889 3.087362 35 H 4.881456 2.752513 2.166794 1.092305 2.155049 36 H 8.141590 5.731110 5.870013 4.953892 5.685158 37 H 8.568757 6.484859 6.782005 6.303492 7.067946 38 H 10.027206 8.261967 8.513445 8.264617 8.883901 39 H 8.584726 7.244482 6.919451 7.065961 7.216385 40 H 6.835230 5.128234 4.622216 4.608492 4.788874 41 H 3.891003 3.804659 2.724042 3.871325 3.833909 42 H 5.365176 6.107080 5.433258 6.185856 6.097884 43 H 4.904063 5.065640 4.698152 5.102204 5.376019 44 H 2.740756 1.090564 2.189779 2.811713 4.229966 45 H 3.310525 1.090419 2.180630 2.759271 4.195805 46 H 6.011845 4.217482 2.779032 2.168626 1.091927 47 H 6.795796 4.716810 3.511151 2.172376 1.092462 48 H 5.800218 4.242997 2.824068 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365956 0.000000 19 C 7.735741 6.614317 5.703157 0.000000 20 C 3.596452 2.537600 1.474764 4.228482 0.000000 21 C 4.717104 3.035206 2.503632 3.719975 1.400000 22 C 5.973019 4.411911 3.775577 2.453708 2.420791 23 C 6.316868 5.203211 4.267411 1.435756 2.792727 24 C 5.537984 4.938902 3.764606 2.454502 2.420651 25 C 4.155227 3.756302 2.486663 3.721091 1.399564 26 C 3.866601 6.243142 5.750798 10.267270 6.753482 27 C 4.883232 7.243204 6.559687 10.510811 7.371000 28 C 6.139048 8.536740 7.913701 11.847685 8.752713 29 C 6.585596 8.990664 8.553622 12.890562 9.543808 30 C 5.873351 8.211426 7.955668 12.701678 9.082103 31 C 4.526569 6.845388 6.597952 11.457354 7.748649 32 H 6.796866 7.995158 7.091396 8.860781 7.165864 33 H 5.699444 7.612955 7.191131 11.224686 8.043340 34 H 2.465327 4.208089 3.188213 7.078564 3.782460 35 H 2.119891 4.265966 4.328695 9.791872 5.699091 36 H 3.490292 1.079728 2.208208 6.610723 2.939275 37 H 4.822892 2.753920 2.728912 4.585230 2.160665 38 H 6.860234 5.078116 4.649190 2.674218 3.403876 39 H 6.179578 5.875424 4.633398 2.675624 3.403750 40 H 3.776946 4.022124 2.685674 4.594859 2.150318 41 H 4.905706 7.147540 6.289742 9.754630 6.914164 42 H 7.651007 10.058595 9.631643 13.909766 10.615939 43 H 6.516165 8.768629 8.653597 13.591664 9.855011 44 H 3.360071 5.098177 4.953644 9.792537 6.061724 45 H 2.574936 3.925600 3.505196 8.033383 4.421377 46 H 2.772044 4.808919 4.204791 8.592100 5.104849 47 H 2.697988 4.502214 4.416587 9.465943 5.610543 48 H 3.440248 5.717160 5.413435 10.251445 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008938 9.046842 9.004998 7.912167 6.708791 27 C 8.684993 9.588929 9.348332 8.143241 7.066445 28 C 10.068218 10.972508 10.709574 9.484585 8.431888 29 C 10.821547 11.825502 11.689686 10.520362 9.386263 30 C 10.294527 11.398766 11.425345 10.350086 9.126743 31 C 8.937434 10.065871 10.152136 9.127171 7.871687 32 H 7.919844 8.351851 8.078707 7.333126 6.846591 33 H 9.042449 9.998609 10.057688 9.169788 8.123750 34 H 5.100137 5.985509 5.825319 4.715980 3.535701 35 H 6.793243 8.061651 8.386874 7.535407 6.162836 36 H 2.942324 4.261375 5.271728 5.279894 4.280027 37 H 1.084508 2.133700 3.385937 3.872477 3.401232 38 H 2.147357 1.083906 2.156640 3.407117 3.872505 39 H 3.872199 3.407248 2.156109 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246937 9.035973 8.663387 7.405600 6.430574 42 H 11.899700 12.892593 12.728954 11.540091 10.427788 43 H 11.020178 12.176577 12.286725 11.258005 10.001985 44 H 6.998813 8.151616 8.473074 7.720519 6.495902 45 H 5.339593 6.428698 6.726407 6.025620 4.851413 46 H 6.463740 7.450400 7.320620 6.160164 4.928939 47 H 6.816343 7.972975 8.115180 7.141705 5.825884 48 H 7.845057 8.947107 8.939465 7.825706 6.543565 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385434 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574481 5.511296 6.296719 7.067113 7.117536 33 H 3.037147 3.513539 3.888553 3.882810 3.446259 34 H 3.197239 3.608349 4.992936 5.876643 5.635545 35 H 2.756844 4.038628 4.997277 5.053582 4.097528 36 H 7.296594 8.318248 9.606657 10.029996 9.206152 37 H 8.305458 9.122025 10.490560 11.129259 10.477965 38 H 10.017957 10.604743 11.989081 12.811825 12.339380 39 H 8.140768 8.187752 9.476511 10.605306 10.576448 40 H 5.904433 6.147478 7.491414 8.494927 8.326459 41 H 2.145592 1.081631 2.146358 3.402947 3.867588 42 H 3.907610 3.404262 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162603 1.083431 44 H 2.747697 3.986242 4.920853 4.979262 4.051851 45 H 3.461145 4.469732 5.690341 6.120150 5.428714 46 H 3.332318 3.678977 4.773062 5.479248 5.251491 47 H 4.011563 4.744188 5.669422 5.993685 5.430012 48 H 2.669597 3.206104 3.958848 4.274844 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988456 4.161549 0.000000 34 H 4.435699 4.992924 4.912377 0.000000 35 H 2.821877 7.126033 4.730018 3.499225 0.000000 36 H 7.842624 8.806702 8.543763 5.247740 5.211173 37 H 9.099077 8.376344 9.216742 5.630115 6.805308 38 H 10.992042 9.096555 10.831992 7.005985 8.928823 39 H 9.429562 7.383498 9.446997 5.001407 8.073495 40 H 7.129116 6.497463 7.548158 2.760953 5.623673 41 H 3.366816 5.165681 4.088570 3.167177 4.521387 42 H 3.386801 7.828406 4.644958 6.929806 6.061196 43 H 2.135332 7.911394 3.972719 6.557248 4.570009 44 H 2.816143 5.159376 2.707784 3.629710 2.568560 45 H 4.111731 4.597302 3.801686 2.534806 3.068137 46 H 4.260614 7.379373 6.166111 2.657942 3.061180 47 H 4.436048 8.580394 6.760007 3.902086 2.514663 48 H 3.080704 7.836368 5.637049 3.751648 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727211 2.458529 0.000000 39 H 6.290399 4.956415 4.301634 0.000000 40 H 4.745901 4.297046 4.956070 2.473172 0.000000 41 H 8.223264 8.795577 10.074078 7.347569 5.466926 42 H 11.094004 12.212360 13.883354 11.584453 9.516829 43 H 9.714088 11.119707 13.085299 11.536944 9.243439 44 H 5.988554 7.000877 8.948042 8.245522 6.077287 45 H 4.831431 5.443102 7.240866 6.601199 4.560201 46 H 5.819985 6.901558 8.477865 6.381192 4.040682 47 H 5.394360 7.007776 8.907625 7.552422 5.154220 48 H 6.715039 8.126550 9.938011 8.087120 5.700712 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468554 5.975999 4.531983 0.000000 45 H 4.538880 7.175203 6.084289 1.772638 0.000000 46 H 3.518189 6.439739 6.086281 4.761942 4.406861 47 H 4.912625 6.913864 6.011028 4.912794 4.850448 48 H 3.563322 5.176663 4.579740 4.426500 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5518673187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5094140745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000048 -0.000004 -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 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3438 1030. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000887 0.000001488 0.000000577 2 9 0.000000156 0.000001674 0.000001253 3 9 -0.000000713 -0.000000041 -0.000000464 4 8 0.000000063 0.000000033 -0.000000573 5 7 0.000000825 -0.000000183 0.000000163 6 7 0.000001560 -0.000000850 0.000000482 7 7 0.000001920 -0.000000022 -0.000000327 8 7 -0.000000741 0.000000559 0.000000413 9 7 -0.000000092 -0.000002497 -0.000001933 10 6 0.000001555 -0.000001607 0.000000091 11 6 0.000000742 -0.000000477 0.000001341 12 6 0.000000880 0.000000002 0.000000539 13 6 -0.000000792 0.000000830 0.000000489 14 6 -0.000000011 0.000001554 -0.000000262 15 6 -0.000001218 0.000000678 0.000000109 16 6 0.000000784 -0.000000269 0.000001168 17 6 -0.000000069 0.000000638 0.000000186 18 6 0.000000541 -0.000000220 -0.000001189 19 6 -0.000000355 -0.000002505 -0.000001590 20 6 -0.000000173 -0.000000876 -0.000000225 21 6 0.000000223 -0.000000667 -0.000000257 22 6 0.000000493 -0.000001250 -0.000000346 23 6 -0.000000285 -0.000001610 -0.000000993 24 6 -0.000000490 -0.000001637 -0.000000947 25 6 -0.000000520 -0.000001138 -0.000000748 26 6 0.000000149 0.000000301 -0.000000013 27 6 -0.000000386 0.000000573 -0.000000579 28 6 -0.000001253 0.000000725 0.000001021 29 6 -0.000000047 0.000001104 0.000000582 30 6 0.000000096 0.000001425 0.000000297 31 6 -0.000000280 0.000000923 0.000000613 32 1 0.000001534 -0.000001587 -0.000000283 33 1 0.000001402 0.000000152 0.000000450 34 1 -0.000000150 -0.000000620 0.000000308 35 1 -0.000000287 0.000001432 0.000000650 36 1 0.000000306 0.000000835 0.000000711 37 1 0.000000491 -0.000000350 -0.000000104 38 1 0.000000457 -0.000001630 -0.000000789 39 1 -0.000000790 -0.000001643 -0.000001239 40 1 -0.000000822 -0.000000824 -0.000000571 41 1 -0.000000848 -0.000000053 -0.000000548 42 1 -0.000000511 0.000001192 0.000000429 43 1 -0.000000033 0.000001767 0.000001150 44 1 0.000000543 0.000000658 0.000000956 45 1 0.000000821 0.000000358 -0.000000132 46 1 -0.000001319 0.000000691 -0.000000247 47 1 -0.000001308 0.000001514 0.000000159 48 1 -0.000001163 0.000001455 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002505 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000880 RMS 0.000000225 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= -1.59D-09 DEPred=-1.70D-09 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00148 0.00209 0.00370 0.00509 0.00767 Eigenvalues --- 0.00896 0.00916 0.01134 0.01205 0.01590 Eigenvalues --- 0.01711 0.01846 0.01857 0.01941 0.02003 Eigenvalues --- 0.02046 0.02104 0.02154 0.02168 0.02182 Eigenvalues --- 0.02203 0.02230 0.02245 0.02292 0.02330 Eigenvalues --- 0.02410 0.02479 0.02604 0.02730 0.02768 Eigenvalues --- 0.03058 0.03221 0.04101 0.04529 0.04843 Eigenvalues --- 0.05022 0.05103 0.05327 0.05518 0.05567 Eigenvalues --- 0.05724 0.06118 0.06795 0.07072 0.07605 Eigenvalues --- 0.07752 0.08738 0.08877 0.09304 0.11545 Eigenvalues --- 0.12420 0.12681 0.14188 0.14595 0.14745 Eigenvalues --- 0.15038 0.15411 0.15581 0.15855 0.15902 Eigenvalues --- 0.15966 0.16003 0.16107 0.17254 0.17860 Eigenvalues --- 0.17887 0.18683 0.19533 0.19786 0.20727 Eigenvalues --- 0.21052 0.21749 0.22284 0.22408 0.22680 Eigenvalues --- 0.22946 0.23349 0.23593 0.24231 0.24648 Eigenvalues --- 0.24990 0.25203 0.26785 0.27367 0.28040 Eigenvalues --- 0.28716 0.29018 0.29939 0.30592 0.31926 Eigenvalues --- 0.32283 0.32619 0.33579 0.34270 0.34472 Eigenvalues --- 0.34605 0.34657 0.34749 0.34947 0.35303 Eigenvalues --- 0.35434 0.35522 0.35583 0.35619 0.35628 Eigenvalues --- 0.35780 0.36096 0.36282 0.36414 0.36874 Eigenvalues --- 0.37256 0.38222 0.39283 0.40188 0.41500 Eigenvalues --- 0.41925 0.42550 0.43735 0.44365 0.44741 Eigenvalues --- 0.45818 0.46220 0.46511 0.47528 0.48007 Eigenvalues --- 0.48132 0.48569 0.49417 0.49605 0.51298 Eigenvalues --- 0.52223 0.52846 0.53474 0.55419 0.60323 Eigenvalues --- 0.62424 0.65245 1.26999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-2.76361098D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09899 0.00581 0.65433 0.03936 0.20151 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90766 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92728 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 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0.00001 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 -0.00001 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00001 0.00000 0.00001 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.150880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925964 6.672886 2 9 0 -2.016729 10.808387 2.836416 3 9 0 2.401838 9.484254 -0.008821 4 8 0 1.073547 8.395183 4.459983 5 7 0 1.118798 11.162731 5.088447 6 7 0 2.141133 10.899706 5.933405 7 7 0 2.716623 12.529631 4.474701 8 7 0 -0.509362 7.358211 6.484858 9 7 0 3.786679 4.284843 11.984554 10 6 0 3.070464 11.743892 5.526147 11 6 0 1.482710 12.129606 4.227287 12 6 0 -0.105874 10.394598 5.141454 13 6 0 -0.065422 9.168566 4.188091 14 6 0 -1.363907 8.315544 4.368358 15 6 0 -1.368314 7.099397 3.430989 16 6 0 -1.496643 7.856812 5.797017 17 6 0 -2.208046 7.236940 8.038229 18 6 0 -0.889388 7.009068 7.764266 19 6 0 2.996922 4.748048 11.272882 20 6 0 0.111145 6.432783 8.681739 21 6 0 -0.107156 6.404036 10.064316 22 6 0 0.833375 5.849613 10.917479 23 6 0 2.017880 5.320606 10.392513 24 6 0 2.251804 5.352533 9.013688 25 6 0 1.302032 5.905760 8.169086 26 6 0 0.056819 9.654381 2.746427 27 6 0 1.182315 9.332433 1.990228 28 6 0 1.304651 9.809486 0.695285 29 6 0 0.340833 10.608761 0.103116 30 6 0 -0.787647 10.936444 0.846315 31 6 0 -0.908124 10.458269 2.139708 32 1 0 4.035981 11.799259 6.008438 33 1 0 0.825726 12.505565 3.456209 34 1 0 0.919313 7.960269 5.317115 35 1 0 -2.220490 8.950649 4.131631 36 1 0 -2.756239 7.023429 8.943607 37 1 0 -1.010058 6.833099 10.484826 38 1 0 0.659232 5.832696 11.987170 39 1 0 3.171019 4.943637 8.610109 40 1 0 1.477354 5.927344 7.100009 41 1 0 1.958706 8.715599 2.422267 42 1 0 0.471857 10.964776 -0.911444 43 1 0 -1.573587 11.558395 0.434855 44 1 0 -0.944850 11.045781 4.893642 45 1 0 -0.215950 10.058803 6.173024 46 1 0 -0.485716 6.482545 3.612154 47 1 0 -2.261918 6.493583 3.598126 48 1 0 -1.360938 7.421090 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652292 4.243740 4.787551 0.000000 5 N 5.466607 3.876692 5.517755 2.838368 0.000000 6 N 5.978006 5.185316 6.114043 3.095698 1.352148 7 N 7.655808 5.296346 5.429123 4.448997 2.190466 8 N 2.553428 5.242804 7.427181 2.771468 4.367521 9 N 9.349802 12.646129 13.145064 8.993061 10.098476 10 C 7.255490 5.830039 6.015720 4.042057 2.082865 11 C 6.608513 3.990766 5.078119 3.763971 1.344945 12 C 4.094848 3.022547 5.800231 2.419318 1.446603 13 C 4.035061 2.885071 4.878638 1.403316 2.487913 14 C 2.848250 2.997880 5.891215 2.440476 3.845625 15 C 3.718694 3.811898 5.633283 2.949674 5.044163 16 C 1.734157 4.212771 7.180145 2.946758 4.274541 17 C 1.718465 6.312740 9.542351 4.991415 5.931352 18 C 2.540034 6.323719 8.796567 4.085672 5.333455 19 C 8.192888 11.534226 12.250004 7.963452 9.106193 20 C 3.986615 7.605364 9.491290 4.753994 6.024908 21 C 4.705210 8.676826 10.828245 6.063603 6.993384 22 C 6.079429 9.900308 11.621304 6.945276 7.892293 23 C 6.761657 10.172925 11.210314 6.748311 7.941781 24 C 6.292603 9.281455 9.924681 5.601985 7.102789 25 C 4.975588 7.967891 8.994073 4.472905 6.095871 26 C 5.262921 2.374748 3.622078 2.357030 2.981271 27 C 6.428712 3.623307 2.346590 2.643853 3.599026 28 C 7.598586 4.076004 1.343637 4.028227 4.600618 29 C 7.839991 3.615090 2.350487 4.941568 5.075987 30 C 6.918818 2.342551 3.607344 4.793814 4.656332 31 C 5.594981 1.355356 4.064570 3.683344 3.646881 32 H 8.051898 6.904988 6.651096 4.770898 3.124341 33 H 6.774434 3.368101 4.859926 4.238421 2.133846 34 H 4.139539 4.783930 5.734632 0.973455 3.216806 35 H 2.846544 2.273827 6.228483 3.356641 4.118210 36 H 2.454834 7.222919 10.621082 6.054078 6.856529 37 H 4.433101 8.678391 11.348405 6.563555 7.238691 38 H 6.778873 10.754281 12.659951 7.962194 8.729997 39 H 7.115261 9.728491 9.772144 5.791036 7.435781 40 H 4.914253 7.362840 8.002609 3.636348 5.619984 41 H 6.572548 4.511692 2.587931 2.244651 3.715160 42 H 8.874293 4.501552 2.594513 5.984736 6.037915 43 H 7.356549 2.554679 4.505875 5.763236 5.390864 44 H 4.133862 2.331836 6.137819 3.359711 2.076119 45 H 3.536097 3.864923 6.737813 2.713843 2.043653 46 H 4.210913 4.653888 5.519029 2.609272 5.163143 47 H 3.469658 4.388376 6.610961 3.934998 5.954094 48 H 4.613222 3.479319 4.914867 3.342472 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457736 6.418044 0.000000 9 N 9.114858 11.203546 7.625498 0.000000 10 C 1.319911 1.359459 5.741818 9.892492 0.000000 11 C 2.203863 1.320520 5.641914 11.270482 2.087289 12 C 2.435438 3.601307 3.344725 9.965394 3.472420 13 C 3.303309 4.372491 2.957973 9.973678 4.272760 14 C 4.627373 5.866905 2.475138 10.039001 5.723434 15 C 5.746361 6.874845 3.182908 10.375893 6.757497 16 C 4.744599 6.429259 1.302479 8.885835 6.003434 17 C 6.063125 8.060004 2.305037 7.760482 7.381452 18 C 5.260530 7.368933 1.379567 6.862786 6.565681 19 C 8.190561 10.336676 6.483221 1.159634 9.053850 20 C 5.623841 7.852340 2.463277 5.388115 6.850051 21 C 6.506172 8.760162 3.726224 4.831174 7.694563 22 C 7.214891 9.469881 4.871031 3.508441 8.295393 23 C 7.143192 9.353009 5.080212 2.595390 8.126995 24 C 6.345984 8.504657 4.247560 3.510249 7.326842 25 C 5.535509 7.715258 2.868342 4.833078 6.648027 26 C 4.006498 4.281185 4.423666 11.317543 4.601625 27 C 4.350210 4.329986 5.192401 11.495539 4.677923 28 C 5.415366 4.865886 6.543588 12.811313 5.495202 29 C 6.108847 5.333374 7.212180 13.893681 6.176461 30 C 5.870059 5.289928 6.683888 13.756040 6.118645 31 C 4.887225 4.783463 5.352541 12.532891 5.380516 32 H 2.098875 2.150930 6.372601 9.604299 1.080692 33 H 3.231962 2.147882 6.119675 12.209840 3.147005 34 H 3.242367 4.981872 1.940931 8.135434 4.357400 35 H 5.105778 6.107528 3.316850 10.932713 6.143376 36 H 6.933332 8.957768 3.347534 7.717317 8.240890 37 H 6.868968 9.080761 4.065241 5.634845 8.084246 38 H 8.032352 10.272243 5.828229 3.489524 9.083011 39 H 6.610610 8.651900 4.887951 3.492839 7.467556 40 H 5.150335 7.212366 2.524447 5.647085 6.232758 41 H 4.139045 4.397018 4.943531 10.696280 4.476676 42 H 7.045756 6.041382 8.287061 14.896855 6.985868 43 H 6.668364 5.972400 7.441549 14.663988 6.893684 44 H 3.259714 3.972871 4.039776 10.880197 4.124338 45 H 2.514036 4.193957 2.734324 9.117759 3.749465 46 H 5.639136 6.896826 3.003295 9.652996 6.632613 47 H 6.652391 7.873254 3.486008 10.573373 7.727697 48 H 6.077914 6.861594 4.185709 11.333302 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967214 2.521455 1.506361 2.487617 17 C 7.216865 4.772969 4.810985 3.917131 4.685161 18 C 6.660104 4.353717 4.258095 3.669365 4.360599 19 C 10.316039 8.894115 8.894560 8.911583 9.277900 20 C 7.360511 5.317583 5.263892 4.932122 5.495776 21 C 8.329510 6.337126 6.494181 6.138178 6.787863 22 C 9.198838 7.409557 7.556980 7.334838 7.902970 23 C 9.201027 7.604561 7.592219 7.529714 7.943125 24 C 8.332458 6.780506 6.574042 6.590288 6.879195 25 C 7.369307 5.594499 5.325800 5.230662 5.568221 26 C 3.217584 2.512080 1.526222 2.538032 3.004592 27 C 3.594279 3.566210 2.532648 3.629437 3.683470 28 C 4.229622 4.701102 3.806255 4.779595 4.687579 29 C 4.541546 5.062635 4.350429 5.133934 5.129480 30 C 4.243716 4.382537 3.848957 4.427864 4.662687 31 C 3.587121 3.107755 2.563075 3.125043 3.627837 32 H 3.130627 4.458666 5.201512 6.632114 7.611726 33 H 1.080525 2.857291 3.530631 4.814851 5.834475 34 H 4.346091 2.647229 1.924676 2.497891 3.087364 35 H 4.881456 2.752514 2.166793 1.092306 2.155049 36 H 8.141585 5.731107 5.870012 4.953893 5.685162 37 H 8.568762 6.484863 6.782006 6.303494 7.067948 38 H 10.027212 8.261971 8.513447 8.264619 8.883902 39 H 8.584734 7.244486 6.919452 7.065958 7.216380 40 H 6.835248 5.128246 4.622223 4.608490 4.788867 41 H 3.891030 3.804669 2.724043 3.871314 3.833887 42 H 5.365184 6.107082 5.433258 6.185852 6.097877 43 H 4.904057 5.065638 4.698152 5.102205 5.376023 44 H 2.740757 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759271 4.195806 46 H 6.011854 4.217488 2.779039 2.168628 1.091927 47 H 6.795795 4.716811 3.511152 2.172376 1.092462 48 H 5.800213 4.242995 2.824064 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503634 3.719977 1.400001 22 C 5.973019 4.411915 3.775580 2.453710 2.420792 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537982 4.938903 3.764605 2.454498 2.420651 25 C 4.155225 3.756302 2.486662 3.721089 1.399563 26 C 3.866601 6.243140 5.750800 10.267266 6.753486 27 C 4.883228 7.243201 6.559687 10.510807 7.371004 28 C 6.139044 8.536736 7.913700 11.847679 8.752716 29 C 6.585595 8.990661 8.553623 12.890557 9.543811 30 C 5.873352 8.211425 7.955670 12.701674 9.082107 31 C 4.526571 6.845386 6.597954 11.457351 7.748653 32 H 6.796876 7.995166 7.091413 8.860790 7.165888 33 H 5.699446 7.612955 7.191137 11.224685 8.043349 34 H 2.465331 4.208092 3.188218 7.078558 3.782465 35 H 2.119893 4.265966 4.328696 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610729 2.939274 37 H 4.822894 2.753924 2.728915 4.585233 2.160665 38 H 6.860236 5.078121 4.649193 2.674221 3.403877 39 H 6.179575 5.875425 4.633397 2.675617 3.403750 40 H 3.776942 4.022122 2.685672 4.594855 2.150317 41 H 4.905700 7.147536 6.289740 9.754626 6.914167 42 H 7.651005 10.058592 9.631643 13.909761 10.615942 43 H 6.516166 8.768627 8.653599 13.591660 9.855015 44 H 3.360072 5.098173 4.953647 9.792534 6.061729 45 H 2.574940 3.925601 3.505204 8.033381 4.421387 46 H 2.772041 4.808916 4.204784 8.592090 5.104843 47 H 2.697992 4.502221 4.416591 9.465948 5.610548 48 H 3.440249 5.717162 5.413432 10.251435 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008941 9.046844 9.004998 7.912169 6.708796 27 C 8.684996 9.588931 9.348332 8.143242 7.066449 28 C 10.068219 10.972508 10.709574 9.484585 8.431891 29 C 10.821549 11.825504 11.689686 10.520363 9.386266 30 C 10.294530 11.398768 11.425345 10.350087 9.126747 31 C 8.937437 10.065873 10.152136 9.127173 7.871691 32 H 7.919859 8.351866 8.078725 7.333150 6.846621 33 H 9.042456 9.998615 10.057693 9.169795 8.123761 34 H 5.100139 5.985510 5.825318 4.715980 3.535706 35 H 6.793245 8.061653 8.386873 7.535405 6.162836 36 H 2.942326 4.261378 5.271732 5.279896 4.280027 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246940 9.035976 8.663388 7.405602 6.430578 42 H 11.899702 12.892594 12.728954 11.540091 10.427792 43 H 11.020180 12.176579 12.286725 11.258007 10.001989 44 H 6.998815 8.151617 8.473074 7.720521 6.495909 45 H 5.339599 6.428702 6.726410 6.025625 4.851422 46 H 6.463735 7.450395 7.320613 6.160155 4.928930 47 H 6.816350 7.972983 8.115186 7.141708 5.825886 48 H 7.845056 8.947104 8.939458 7.825697 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574491 5.511321 6.296742 7.067124 7.117539 33 H 3.037146 3.513548 3.888562 3.882810 3.446252 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053578 4.097527 36 H 7.296591 8.318244 9.606652 10.029992 9.206149 37 H 8.305461 9.122027 10.490561 11.129261 10.477968 38 H 10.017959 10.604745 11.989082 12.811827 12.339382 39 H 8.140769 8.187753 9.476510 10.605306 10.576449 40 H 5.904439 6.147483 7.491418 8.494932 8.326464 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920862 4.979267 4.051854 45 H 3.461145 4.469736 5.690344 6.120151 5.428713 46 H 3.332322 3.678972 4.773057 5.479251 5.251499 47 H 4.011556 4.744170 5.669402 5.993672 5.430005 48 H 2.669586 3.206078 3.958823 4.274832 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419463 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435701 4.992934 4.912376 0.000000 35 H 2.821876 7.126038 4.730016 3.499227 0.000000 36 H 7.842621 8.806704 8.543760 5.247742 5.211172 37 H 9.099079 8.376354 9.216747 5.630118 6.805311 38 H 10.992044 9.096568 10.831999 7.005986 8.928825 39 H 9.429563 7.383523 9.447001 5.001405 8.073492 40 H 7.129122 6.497499 7.548171 2.760961 5.623672 41 H 3.366817 5.165719 4.088584 3.167176 4.521377 42 H 3.386801 7.828417 4.644959 6.929807 6.061191 43 H 2.135332 7.911391 3.972708 6.557250 4.570009 44 H 2.816145 5.159378 2.707789 3.629713 2.568560 45 H 4.111729 4.597304 3.801686 2.534807 3.068138 46 H 4.260623 7.379389 6.166114 2.657945 3.061181 47 H 4.436043 8.580405 6.760001 3.902092 2.514660 48 H 3.080704 7.836368 5.637040 3.751643 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336821 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290401 4.956414 4.301632 0.000000 40 H 4.745900 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795579 10.074081 7.347569 5.466931 42 H 11.094000 12.212362 13.883356 11.584453 9.516833 43 H 9.714085 11.119708 13.085301 11.536944 9.243444 44 H 5.988545 7.000877 8.948043 8.245524 6.077296 45 H 4.831428 5.443106 7.240871 6.601202 4.560212 46 H 5.819985 6.901554 8.477860 6.381184 4.040672 47 H 5.394372 7.007786 8.907634 7.552424 5.154218 48 H 6.715045 8.126552 9.938009 8.087109 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976005 4.531983 0.000000 45 H 4.538888 7.175204 6.084287 1.772637 0.000000 46 H 3.518175 6.439741 6.086291 4.761947 4.406864 47 H 4.912603 6.913849 6.011024 4.912793 4.850451 48 H 3.563288 5.176651 4.579744 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508225473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083693353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000011 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2365 1278. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 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 0.000000050 0.000001148 0.000000681 2 9 0.000000339 0.000001461 0.000001001 3 9 -0.000000815 0.000000212 -0.000000337 4 8 -0.000000354 -0.000000221 -0.000000139 5 7 0.000000967 -0.000000256 0.000000511 6 7 0.000001087 -0.000000994 0.000000002 7 7 0.000001756 -0.000000741 0.000000155 8 7 -0.000000236 0.000000273 -0.000000241 9 7 -0.000000259 -0.000002797 -0.000001700 10 6 0.000001211 -0.000001028 -0.000000027 11 6 0.000001232 -0.000000276 0.000000383 12 6 0.000000718 0.000000215 0.000000500 13 6 -0.000000130 0.000000362 0.000000224 14 6 -0.000000386 0.000000925 0.000000295 15 6 -0.000001037 0.000001051 0.000000161 16 6 0.000000049 0.000000713 0.000000288 17 6 0.000000052 0.000000485 0.000000413 18 6 -0.000000189 0.000000152 0.000000044 19 6 -0.000000219 -0.000002199 -0.000001412 20 6 -0.000000070 -0.000000580 -0.000000257 21 6 0.000000277 -0.000000756 -0.000000223 22 6 0.000000076 -0.000001277 -0.000000613 23 6 -0.000000135 -0.000001769 -0.000001059 24 6 -0.000000406 -0.000001591 -0.000001189 25 6 -0.000000458 -0.000000935 -0.000000750 26 6 -0.000000092 0.000000707 0.000000354 27 6 -0.000000619 0.000000383 0.000000132 28 6 -0.000000720 0.000000609 -0.000000087 29 6 -0.000000435 0.000001029 0.000000491 30 6 -0.000000102 0.000001392 0.000000794 31 6 0.000000127 0.000001151 0.000000642 32 1 0.000001502 -0.000001720 -0.000000255 33 1 0.000001159 0.000000225 0.000000722 34 1 -0.000000258 -0.000000206 -0.000000351 35 1 -0.000000142 0.000001320 0.000000723 36 1 0.000000230 0.000000610 0.000000486 37 1 0.000000476 -0.000000433 -0.000000039 38 1 0.000000419 -0.000001417 -0.000000650 39 1 -0.000000775 -0.000001832 -0.000001437 40 1 -0.000000702 -0.000000815 -0.000000841 41 1 -0.000000658 -0.000000089 -0.000000388 42 1 -0.000000512 0.000001229 0.000000438 43 1 0.000000082 0.000001829 0.000001044 44 1 0.000000985 0.000000660 0.000000876 45 1 0.000000832 0.000000131 0.000000408 46 1 -0.000001395 0.000000796 -0.000000199 47 1 -0.000001290 0.000001501 0.000000224 48 1 -0.000001228 0.000001366 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002797 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 0.000000178 RMS 0.000000050 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -2.27D-12 DEPred=-4.15D-11 R= 5.48D-02 Trust test= 5.48D-02 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00174 0.00291 0.00399 0.00504 Eigenvalues --- 0.00695 0.00792 0.00936 0.01117 0.01374 Eigenvalues --- 0.01557 0.01704 0.01809 0.01868 0.01914 Eigenvalues --- 0.01976 0.02032 0.02112 0.02148 0.02185 Eigenvalues --- 0.02198 0.02225 0.02232 0.02260 0.02329 Eigenvalues --- 0.02376 0.02428 0.02568 0.02677 0.02744 Eigenvalues --- 0.02957 0.03194 0.03736 0.04098 0.04189 Eigenvalues --- 0.04742 0.04790 0.05102 0.05308 0.05480 Eigenvalues --- 0.05541 0.05700 0.06214 0.06760 0.06859 Eigenvalues --- 0.07955 0.08515 0.08724 0.09505 0.11479 Eigenvalues --- 0.11817 0.12890 0.13378 0.14119 0.14645 Eigenvalues --- 0.14822 0.15402 0.15620 0.15822 0.15863 Eigenvalues --- 0.15928 0.15990 0.16065 0.16654 0.16834 Eigenvalues --- 0.17601 0.18545 0.19352 0.20014 0.20335 Eigenvalues --- 0.20966 0.21400 0.22035 0.22218 0.22503 Eigenvalues --- 0.22851 0.22941 0.23372 0.23739 0.24327 Eigenvalues --- 0.24959 0.25022 0.25992 0.27336 0.28106 Eigenvalues --- 0.28302 0.28635 0.28870 0.29773 0.30504 Eigenvalues --- 0.31108 0.32544 0.33875 0.33919 0.34313 Eigenvalues --- 0.34442 0.34613 0.34735 0.34930 0.35112 Eigenvalues --- 0.35385 0.35481 0.35523 0.35565 0.35636 Eigenvalues --- 0.35862 0.35922 0.36083 0.36362 0.36588 Eigenvalues --- 0.37164 0.37875 0.39279 0.39721 0.40508 Eigenvalues --- 0.41277 0.41940 0.42976 0.43742 0.44875 Eigenvalues --- 0.45610 0.45693 0.46219 0.47475 0.47857 Eigenvalues --- 0.47960 0.48271 0.49049 0.49665 0.51095 Eigenvalues --- 0.51748 0.52508 0.53651 0.55820 0.59092 Eigenvalues --- 0.62347 0.65015 1.26537 Eigenvalue 1 is 1.01D-05 Eigenvector: D7 D5 D6 D66 D68 1 0.28079 0.24386 0.21681 -0.17290 -0.17193 D64 D56 D14 D62 D59 1 -0.16788 -0.16523 -0.16174 -0.15924 -0.14786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-1.29226655D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.17355 0.13183 0.00146 -0.32889 0.02206 Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.357649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991773 7.925928 6.672866 2 9 0 -2.016740 10.808372 2.836427 3 9 0 2.401825 9.484281 -0.008832 4 8 0 1.073544 8.395168 4.459969 5 7 0 1.118810 11.162701 5.088451 6 7 0 2.141151 10.899643 5.933390 7 7 0 2.716653 12.529585 4.474705 8 7 0 -0.509365 7.358218 6.484862 9 7 0 3.786692 4.284911 11.984568 10 6 0 3.070493 11.743816 5.526126 11 6 0 1.482728 12.129589 4.227304 12 6 0 -0.105869 10.394581 5.141458 13 6 0 -0.065425 9.168553 4.188084 14 6 0 -1.363911 8.315535 4.368351 15 6 0 -1.368322 7.099389 3.430982 16 6 0 -1.496648 7.856800 5.797012 17 6 0 -2.208061 7.236906 8.038213 18 6 0 -0.889396 7.009067 7.764264 19 6 0 2.996927 4.748100 11.272895 20 6 0 0.111140 6.432795 8.681742 21 6 0 -0.107173 6.404031 10.064317 22 6 0 0.833364 5.849625 10.917482 23 6 0 2.017886 5.320650 10.392522 24 6 0 2.251819 5.352590 9.013700 25 6 0 1.302039 5.905799 8.169094 26 6 0 0.056816 9.654384 2.746424 27 6 0 1.182307 9.332441 1.990219 28 6 0 1.304643 9.809513 0.695282 29 6 0 0.340829 10.608803 0.103127 30 6 0 -0.787652 10.936477 0.846333 31 6 0 -0.908130 10.458279 2.139716 32 1 0 4.036022 11.799145 6.008396 33 1 0 0.825739 12.505574 3.456242 34 1 0 0.919320 7.960275 5.317114 35 1 0 -2.220493 8.950644 4.131627 36 1 0 -2.756258 7.023377 8.943584 37 1 0 -1.010091 6.833067 10.484819 38 1 0 0.659215 5.832694 11.987172 39 1 0 3.171045 4.943715 8.610125 40 1 0 1.477363 5.927385 7.100018 41 1 0 1.958693 8.715592 2.422245 42 1 0 0.471852 10.964832 -0.911428 43 1 0 -1.573593 11.558430 0.434880 44 1 0 -0.944842 11.045770 4.893655 45 1 0 -0.215939 10.058778 6.173026 46 1 0 -0.485731 6.482530 3.612157 47 1 0 -2.261933 6.493584 3.598109 48 1 0 -1.360930 7.421083 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727225 5.419634 0.000000 4 O 4.652301 4.243737 4.787554 0.000000 5 N 5.466623 3.876705 5.517745 2.838358 0.000000 6 N 5.978020 5.185323 6.114017 3.095666 1.352147 7 N 7.655828 5.296371 5.429098 4.448980 2.190470 8 N 2.553428 5.242788 7.427195 2.771472 4.367494 9 N 9.349801 12.646100 13.145073 8.993052 10.098416 10 C 7.255505 5.830050 6.015677 4.042021 2.082863 11 C 6.608532 3.990793 5.078115 3.763969 1.344947 12 C 4.094863 3.022552 5.800230 2.419317 1.446602 13 C 4.035068 2.885067 4.878638 1.403317 2.487910 14 C 2.848248 2.997869 5.891219 2.440475 3.845621 15 C 3.718679 3.811889 5.633297 2.949672 5.044158 16 C 1.734156 4.212759 7.180154 2.946763 4.274536 17 C 1.718467 6.312730 9.542362 4.991426 5.931360 18 C 2.540034 6.323702 8.796581 4.085680 5.333436 19 C 8.192886 11.534199 12.250017 7.963446 9.106139 20 C 3.986616 7.605345 9.491306 4.753999 6.024877 21 C 4.705213 8.676812 10.828266 6.063616 6.993370 22 C 6.079431 9.900289 11.621323 6.945283 7.892266 23 C 6.761657 10.172899 11.210325 6.748306 7.941729 24 C 6.292602 9.281426 9.924689 5.601972 7.102723 25 C 4.975585 7.967865 8.994084 4.472894 6.095814 26 C 5.262927 2.374747 3.622077 2.357031 2.981265 27 C 6.428718 3.623306 2.346590 2.643856 3.599017 28 C 7.598591 4.076004 1.343637 4.028231 4.600607 29 C 7.839995 3.615092 2.350487 4.941570 5.075974 30 C 6.918818 2.342551 3.607345 4.793815 4.656323 31 C 5.594982 1.355356 4.064570 3.683345 3.646880 32 H 8.051910 6.904995 6.651032 4.770845 3.124338 33 H 6.774454 3.368138 4.859938 4.238433 2.133848 34 H 4.139552 4.783923 5.734642 0.973455 3.216771 35 H 2.846544 2.273810 6.228482 3.356641 4.118209 36 H 2.454838 7.222911 10.621093 6.054090 6.856545 37 H 4.433102 8.678381 11.348428 6.563575 7.238697 38 H 6.778878 10.754266 12.659972 7.962207 8.729980 39 H 7.115258 9.728459 9.772148 5.791014 7.435701 40 H 4.914246 7.362812 8.002617 3.636328 5.619919 41 H 6.572553 4.511690 2.587931 2.244655 3.715158 42 H 8.874297 4.501554 2.594514 5.984739 6.037901 43 H 7.356547 2.554681 4.505876 5.763237 5.390859 44 H 4.133876 2.331848 6.137818 3.359710 2.076121 45 H 3.536120 3.864929 6.737812 2.713841 2.043650 46 H 4.210888 4.653886 5.519062 2.609273 5.163138 47 H 3.469640 4.388357 6.610970 3.935001 5.954090 48 H 4.613214 3.479318 4.914867 3.342456 5.238870 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457696 6.418018 0.000000 9 N 9.114781 11.203467 7.625489 0.000000 10 C 1.319912 1.359456 5.741779 9.892405 0.000000 11 C 2.203864 1.320521 5.641895 11.270420 2.087285 12 C 2.435435 3.601310 3.344704 9.965352 3.472417 13 C 3.303293 4.372487 2.957970 9.973662 4.272741 14 C 4.627355 5.866901 2.475141 10.038993 5.723416 15 C 5.746336 6.874839 3.182921 10.375899 6.757471 16 C 4.744584 6.429255 1.302478 8.885827 6.003420 17 C 6.063132 8.060015 2.305034 7.760480 7.381460 18 C 5.260504 7.368915 1.379565 6.862782 6.565656 19 C 8.190491 10.336607 6.483213 1.159634 9.053773 20 C 5.623799 7.852305 2.463274 5.388111 6.850009 21 C 6.506155 8.760147 3.726222 4.831171 7.694547 22 C 7.214858 9.469848 4.871026 3.508439 8.295358 23 C 7.143124 9.352944 5.080205 2.595388 8.126921 24 C 6.345893 8.504575 4.247553 3.510246 7.326743 25 C 5.535428 7.715192 2.868334 4.833075 6.647944 26 C 4.006479 4.281176 4.423670 11.317531 4.601599 27 C 4.350184 4.329968 5.192411 11.495538 4.677885 28 C 5.415339 4.865861 6.543600 12.811314 5.495162 29 C 6.108822 5.333351 7.212189 13.893675 6.176426 30 C 5.870042 5.289918 6.683891 13.756025 6.118622 31 C 4.887216 4.783465 5.352541 12.532874 5.380504 32 H 2.098873 2.150926 6.372551 9.604192 1.080691 33 H 3.231963 2.147883 6.119666 12.209786 3.147001 34 H 3.242307 4.981832 1.940940 8.135420 4.357340 35 H 5.105769 6.107530 3.316850 10.932703 6.143367 36 H 6.933349 8.957788 3.347531 7.717316 8.240910 37 H 6.868979 9.080771 4.065239 5.634845 8.084260 38 H 8.032334 10.272222 5.828226 3.489520 9.082992 39 H 6.610498 8.651797 4.887943 3.492836 7.467432 40 H 5.150241 7.212291 2.524438 5.647083 6.232661 41 H 4.139023 4.397004 4.943544 10.696286 4.476641 42 H 7.045731 6.041358 8.287071 14.896852 6.985832 43 H 6.668353 5.972398 7.441549 14.663970 6.893670 44 H 3.259716 3.972879 4.039755 10.880150 4.124342 45 H 2.514031 4.193957 2.734295 9.117708 3.749462 46 H 5.639106 6.896820 3.003302 9.652999 6.632581 47 H 6.652371 7.873249 3.486034 10.573400 7.727674 48 H 6.077882 6.861581 4.185717 11.333300 6.940936 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.341564 1.553609 0.000000 14 C 4.761329 2.550057 1.564033 0.000000 15 C 5.836568 3.921455 2.559724 1.535478 0.000000 16 C 5.440349 2.967212 2.521457 1.506363 2.487617 17 C 7.216876 4.772977 4.810992 3.917131 4.685152 18 C 6.660091 4.353703 4.258095 3.669366 4.360604 19 C 10.315984 8.894077 8.894547 8.911578 9.277907 20 C 7.360484 5.317561 5.263888 4.932122 5.495784 21 C 8.329497 6.337115 6.494186 6.138181 6.787869 22 C 9.198810 7.409537 7.556978 7.334838 7.902976 23 C 9.200976 7.604524 7.592206 7.529709 7.943133 24 C 8.332395 6.780459 6.574023 6.590282 6.879206 25 C 7.369255 5.594457 5.325783 5.230656 5.568231 26 C 3.217588 2.512080 1.526223 2.538036 3.004602 27 C 3.594279 3.566209 2.532648 3.629440 3.683480 28 C 4.229616 4.701099 3.806255 4.779601 4.687597 29 C 4.541537 5.062629 4.350429 5.133941 5.129503 30 C 4.243714 4.382531 3.848956 4.427869 4.662706 31 C 3.587130 3.107755 2.563075 3.125045 3.627849 32 H 3.130622 4.458660 5.201483 6.632086 7.611683 33 H 1.080526 2.857296 3.530648 4.814866 5.834499 34 H 4.346067 2.647208 1.924674 2.497899 3.087381 35 H 4.881463 2.752516 2.166792 1.092307 2.155051 36 H 8.141603 5.731120 5.870021 4.953893 5.685150 37 H 8.568768 6.484867 6.782018 6.303497 7.067947 38 H 10.027193 8.261959 8.513450 8.264621 8.883908 39 H 8.584657 7.244430 6.919426 7.065949 7.216392 40 H 6.835192 5.128198 4.622200 4.608481 4.788877 41 H 3.891036 3.804673 2.724044 3.871313 3.833887 42 H 5.365174 6.107076 5.433258 6.185860 6.097902 43 H 4.904060 5.065633 4.698151 5.102209 5.376041 44 H 2.740763 1.090563 2.189782 2.811716 4.229973 45 H 3.310523 1.090418 2.180631 2.759273 4.195805 46 H 6.011864 4.217487 2.779041 2.168625 1.091928 47 H 6.795802 4.716812 3.511150 2.172377 1.092461 48 H 5.800218 4.242993 2.824056 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226542 1.365956 0.000000 19 C 7.735730 6.614319 5.703154 0.000000 20 C 3.596449 2.537601 1.474764 4.228479 0.000000 21 C 4.717104 3.035212 2.503635 3.719973 1.400000 22 C 5.973016 4.411916 3.775578 2.453707 2.420791 23 C 6.316860 5.203214 4.267409 1.435754 2.792725 24 C 5.537974 4.938902 3.764604 2.454497 2.420650 25 C 4.155217 3.756298 2.486659 3.721087 1.399562 26 C 3.866606 6.243148 5.750803 10.267258 6.753487 27 C 4.883236 7.243210 6.559697 10.510809 7.371013 28 C 6.139053 8.536746 7.913710 11.847684 8.752726 29 C 6.585603 8.990668 8.553629 12.890555 9.543816 30 C 5.873356 8.211427 7.955669 12.701663 9.082104 31 C 4.526573 6.845388 6.597951 11.457337 7.748648 32 H 6.796853 7.995171 7.091380 8.860695 7.165835 33 H 5.699455 7.612967 7.191129 11.224639 8.043330 34 H 2.465342 4.208106 3.188228 7.078549 3.782469 35 H 2.119895 4.265966 4.328694 9.791861 5.699090 36 H 3.490290 1.079728 2.208206 6.610727 2.939273 37 H 4.822893 2.753924 2.728912 4.585231 2.160663 38 H 6.860235 5.078126 4.649193 2.674216 3.403876 39 H 6.179565 5.875422 4.633394 2.675617 3.403749 40 H 3.776931 4.022115 2.685667 4.594855 2.150315 41 H 4.905706 7.147548 6.289754 9.754636 6.914182 42 H 7.651014 10.058600 9.631651 13.909762 10.615949 43 H 6.516169 8.768626 8.653595 13.591645 9.855009 44 H 3.360071 5.098177 4.953629 9.792491 6.061702 45 H 2.574939 3.925613 3.505185 8.033335 4.421356 46 H 2.772032 4.808895 4.204780 8.592093 5.104843 47 H 2.697998 4.502216 4.416609 9.465974 5.610571 48 H 3.440250 5.717157 5.413435 10.251435 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788220 2.425582 1.398890 0.000000 25 C 2.413708 2.788629 2.408001 1.386175 0.000000 26 C 8.008948 9.046845 9.004990 7.912156 6.708787 27 C 8.685011 9.588942 9.348334 8.143240 7.066450 28 C 10.068235 10.972520 10.709578 9.484587 8.431895 29 C 10.821558 11.825508 11.689684 10.520360 9.386266 30 C 10.294530 11.398763 11.425335 10.350076 9.126739 31 C 8.937437 10.065867 10.152124 9.127158 7.871679 32 H 7.919838 8.351823 8.078635 7.333029 6.846519 33 H 9.042445 9.998591 10.057650 9.169745 8.123723 34 H 5.100149 5.985513 5.825310 4.715965 3.535695 35 H 6.793245 8.061649 8.386866 7.535397 6.162828 36 H 2.942327 4.261379 5.271732 5.279895 4.280023 37 H 1.084507 2.133702 3.385938 3.872475 3.401229 38 H 2.147358 1.083905 2.156638 3.407114 3.872504 39 H 3.872197 3.407246 2.156106 1.083987 2.147859 40 H 3.394851 3.872185 3.391294 2.142977 1.083572 41 H 8.246962 9.035994 8.663397 7.405605 6.430583 42 H 11.899712 12.892600 12.728954 11.540091 10.427794 43 H 11.020176 12.176570 12.286711 11.257992 10.001978 44 H 6.998798 8.151590 8.473033 7.720473 6.495866 45 H 5.339584 6.428676 6.726364 6.025568 4.851369 46 H 6.463733 7.450393 7.320615 6.160164 4.928937 47 H 6.816367 7.973003 8.115213 7.141741 5.825916 48 H 7.845059 8.947106 8.939459 7.825699 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824641 2.428642 1.385081 0.000000 30 C 2.442792 2.786062 2.381294 1.390393 0.000000 31 C 1.394799 2.379031 2.720965 2.393794 1.384206 32 H 5.574455 5.511267 6.296685 7.067076 7.117508 33 H 3.037165 3.513565 3.888572 3.882816 3.446262 34 H 3.197243 3.608356 4.992943 5.876649 5.635549 35 H 2.756840 4.038619 4.997269 5.053580 4.097526 36 H 7.296600 8.318255 9.606662 10.030000 9.206152 37 H 8.305472 9.122045 10.490579 11.129272 10.477971 38 H 10.017965 10.604760 11.989097 12.811834 12.339381 39 H 8.140750 8.187744 9.476507 10.605299 10.576434 40 H 5.904427 6.147480 7.491421 8.494931 8.326456 41 H 2.145590 1.081630 2.146356 3.402946 3.867588 42 H 3.907609 3.404262 2.147049 1.083164 2.162608 43 H 3.409818 3.868991 3.377982 2.162605 1.083431 44 H 2.747703 3.986251 4.920859 4.979262 4.051848 45 H 3.461146 4.469736 5.690341 6.120146 5.428708 46 H 3.332342 3.678998 4.773092 5.479290 5.251531 47 H 4.011560 4.744176 5.669413 5.993687 5.430016 48 H 2.669588 3.206074 3.958832 4.274854 3.880826 31 32 33 34 35 31 C 0.000000 32 H 6.419443 0.000000 33 H 2.988471 4.161544 0.000000 34 H 4.435702 4.992858 4.912367 0.000000 35 H 2.821873 7.126023 4.730031 3.499233 0.000000 36 H 7.842624 8.806723 8.543776 5.247756 5.211174 37 H 9.099083 8.376369 9.216751 5.630133 6.805311 38 H 10.992043 9.096545 10.831982 7.005993 8.928825 39 H 9.429543 7.383367 9.446941 5.001383 8.073482 40 H 7.129108 6.497380 7.548131 2.760942 5.623662 41 H 3.366817 5.165663 4.088606 3.167185 4.521374 42 H 3.386801 7.828368 4.644961 6.929813 6.061194 43 H 2.135331 7.911372 3.972720 6.557251 4.570008 44 H 2.816146 5.159382 2.707793 3.629696 2.568564 45 H 4.111730 4.597299 3.801687 2.534781 3.068144 46 H 4.260643 7.379337 6.166143 2.657964 3.061182 47 H 4.436045 8.580368 6.760020 3.902118 2.514658 48 H 3.080718 7.836315 5.637064 3.751647 2.474177 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727220 2.458535 0.000000 39 H 6.290398 4.956413 4.301630 0.000000 40 H 4.745892 4.297042 4.956068 2.473174 0.000000 41 H 8.223273 8.795605 10.074104 7.347565 5.466931 42 H 11.094008 12.212373 13.883364 11.584449 9.516836 43 H 9.714086 11.119706 13.085295 11.536927 9.243434 44 H 5.988556 7.000874 8.948024 8.245468 6.077250 45 H 4.831446 5.443110 7.240854 6.601135 4.560153 46 H 5.819959 6.901544 8.477857 6.381195 4.040681 47 H 5.394362 7.007791 8.907652 7.552460 5.154250 48 H 6.715037 8.126551 9.938012 8.087111 5.700703 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468569 5.975999 4.531979 0.000000 45 H 4.538891 7.175199 6.084284 1.772637 0.000000 46 H 3.518190 6.439783 6.086320 4.761951 4.406857 47 H 4.912601 6.913866 6.011031 4.912796 4.850454 48 H 3.563268 5.176675 4.579770 4.426508 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322657 0.0729779 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5527981493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5103449018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000029 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3663 3661. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000000176 0.000001485 2 9 0.000000323 0.000002391 0.000001065 3 9 -0.000000793 0.000000376 -0.000000230 4 8 -0.000000901 -0.000000802 0.000000317 5 7 0.000001108 0.000002966 -0.000000575 6 7 0.000002723 -0.000000570 -0.000001690 7 7 -0.000000196 -0.000001296 -0.000000929 8 7 0.000000323 0.000000808 -0.000001895 9 7 -0.000000105 -0.000003448 -0.000001169 10 6 0.000002247 -0.000002581 0.000003254 11 6 -0.000000124 -0.000001704 -0.000000016 12 6 0.000001697 -0.000000749 0.000000256 13 6 0.000000293 0.000001791 0.000001181 14 6 -0.000001512 0.000000715 0.000000725 15 6 -0.000000133 0.000001408 0.000000051 16 6 0.000000279 0.000002163 -0.000000998 17 6 -0.000000911 0.000001880 0.000000886 18 6 -0.000000208 -0.000001742 0.000000450 19 6 0.000000935 -0.000001363 -0.000001559 20 6 -0.000001102 -0.000000529 -0.000000123 21 6 -0.000000090 -0.000000125 -0.000000674 22 6 0.000000741 -0.000001670 -0.000000405 23 6 -0.000001615 -0.000002058 -0.000000201 24 6 -0.000000902 -0.000001658 -0.000002234 25 6 0.000000838 -0.000001355 -0.000000945 26 6 -0.000002148 0.000000560 0.000000824 27 6 -0.000000183 0.000000486 -0.000000498 28 6 -0.000000690 0.000000360 -0.000000243 29 6 -0.000001404 0.000001346 0.000000927 30 6 0.000000561 0.000001108 -0.000000744 31 6 0.000000991 -0.000000008 0.000001861 32 1 0.000002079 -0.000001157 0.000000388 33 1 0.000001324 0.000000095 0.000001154 34 1 0.000000045 -0.000000349 -0.000001163 35 1 0.000000444 0.000000626 0.000000948 36 1 0.000000045 0.000000833 0.000000417 37 1 0.000000440 -0.000000175 0.000000395 38 1 0.000000169 -0.000001392 -0.000000496 39 1 -0.000000387 -0.000002031 -0.000001644 40 1 -0.000000382 -0.000000518 -0.000000726 41 1 -0.000000079 -0.000000105 -0.000000035 42 1 -0.000000467 0.000001198 0.000000640 43 1 0.000000147 0.000001984 0.000001089 44 1 0.000000535 0.000001238 0.000000566 45 1 0.000000379 -0.000000046 0.000000143 46 1 -0.000001514 0.000000622 -0.000000365 47 1 -0.000001731 0.000001233 0.000000420 48 1 -0.000001316 0.000001419 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002317 RMS 0.000000492 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 2.03D-10 DEPred=-6.36D-12 R=-3.19D+01 Trust test=-3.19D+01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00024 0.00236 0.00330 0.00447 0.00724 Eigenvalues --- 0.00740 0.00867 0.00933 0.01226 0.01556 Eigenvalues --- 0.01633 0.01699 0.01825 0.01892 0.01937 Eigenvalues --- 0.01988 0.02040 0.02131 0.02158 0.02172 Eigenvalues --- 0.02195 0.02232 0.02247 0.02270 0.02330 Eigenvalues --- 0.02395 0.02479 0.02593 0.02690 0.02784 Eigenvalues --- 0.02920 0.03292 0.03517 0.04284 0.04502 Eigenvalues --- 0.04910 0.05016 0.05184 0.05331 0.05514 Eigenvalues --- 0.05644 0.05918 0.06172 0.06912 0.06916 Eigenvalues --- 0.07265 0.08166 0.08585 0.09448 0.11595 Eigenvalues --- 0.12190 0.13338 0.13973 0.14211 0.14737 Eigenvalues --- 0.14783 0.15230 0.15525 0.15836 0.15883 Eigenvalues --- 0.15933 0.15938 0.16013 0.16699 0.17763 Eigenvalues --- 0.17909 0.18244 0.19355 0.19816 0.20281 Eigenvalues --- 0.20428 0.21636 0.21934 0.22146 0.22395 Eigenvalues --- 0.22641 0.22921 0.23206 0.23885 0.24110 Eigenvalues --- 0.24732 0.25035 0.26475 0.27094 0.27449 Eigenvalues --- 0.28637 0.29241 0.29648 0.30055 0.30939 Eigenvalues --- 0.31966 0.33539 0.33809 0.33955 0.34254 Eigenvalues --- 0.34527 0.34629 0.34818 0.34909 0.35330 Eigenvalues --- 0.35347 0.35491 0.35606 0.35618 0.35673 Eigenvalues --- 0.35832 0.36062 0.36183 0.36530 0.36919 Eigenvalues --- 0.36989 0.38054 0.38437 0.38924 0.40701 Eigenvalues --- 0.41574 0.42682 0.43144 0.43818 0.44367 Eigenvalues --- 0.45733 0.45999 0.46357 0.47605 0.48002 Eigenvalues --- 0.48215 0.48413 0.49235 0.49533 0.51230 Eigenvalues --- 0.51894 0.51960 0.53369 0.55311 0.60229 Eigenvalues --- 0.61786 0.65655 1.27144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-1.20159508D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02088 0.48815 0.14435 0.00410 0.34252 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.963290D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925956 6.672883 2 9 0 -2.016734 10.808380 2.836413 3 9 0 2.401843 9.484268 -0.008818 4 8 0 1.073546 8.395181 4.459980 5 7 0 1.118799 11.162728 5.088449 6 7 0 2.141133 10.899701 5.933406 7 7 0 2.716627 12.529625 4.474702 8 7 0 -0.509361 7.358213 6.484858 9 7 0 3.786676 4.284846 11.984558 10 6 0 3.070466 11.743884 5.526147 11 6 0 1.482713 12.129603 4.227289 12 6 0 -0.105874 10.394597 5.141454 13 6 0 -0.065423 9.168565 4.188090 14 6 0 -1.363908 8.315543 4.368357 15 6 0 -1.368317 7.099397 3.430987 16 6 0 -1.496642 7.856811 5.797016 17 6 0 -2.208045 7.236936 8.038227 18 6 0 -0.889387 7.009068 7.764266 19 6 0 2.996921 4.748051 11.272884 20 6 0 0.111147 6.432786 8.681740 21 6 0 -0.107153 6.404043 10.064317 22 6 0 0.833377 5.849620 10.917480 23 6 0 2.017880 5.320608 10.392514 24 6 0 2.251803 5.352531 9.013689 25 6 0 1.302031 5.905758 8.169086 26 6 0 0.056818 9.654382 2.746427 27 6 0 1.182317 9.332439 1.990229 28 6 0 1.304653 9.809494 0.695286 29 6 0 0.340832 10.608765 0.103116 30 6 0 -0.787650 10.936443 0.846314 31 6 0 -0.908127 10.458267 2.139706 32 1 0 4.035984 11.799248 6.008437 33 1 0 0.825728 12.505565 3.456212 34 1 0 0.919313 7.960268 5.317113 35 1 0 -2.220491 8.950649 4.131632 36 1 0 -2.756239 7.023422 8.943604 37 1 0 -1.010054 6.833110 10.484826 38 1 0 0.659236 5.832707 11.987171 39 1 0 3.171016 4.943631 8.610110 40 1 0 1.477352 5.927338 7.100009 41 1 0 1.958710 8.715607 2.422269 42 1 0 0.471856 10.964781 -0.911443 43 1 0 -1.573592 11.558391 0.434853 44 1 0 -0.944849 11.045780 4.893642 45 1 0 -0.215951 10.058800 6.173023 46 1 0 -0.485717 6.482547 3.612149 47 1 0 -2.261919 6.493582 3.598128 48 1 0 -1.360945 7.421091 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652292 4.243740 4.787550 0.000000 5 N 5.466609 3.876699 5.517750 2.838369 0.000000 6 N 5.978008 5.185322 6.114037 3.095698 1.352148 7 N 7.655811 5.296355 5.429110 4.448995 2.190467 8 N 2.553428 5.242802 7.427182 2.771466 4.367516 9 N 9.349801 12.646130 13.145068 8.993064 10.098473 10 C 7.255492 5.830047 6.015710 4.042056 2.082865 11 C 6.608516 3.990776 5.078110 3.763970 1.344945 12 C 4.094850 3.022551 5.800228 2.419318 1.446603 13 C 4.035061 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997877 5.891219 2.440475 3.845625 15 C 3.718690 3.811892 5.633291 2.949674 5.044163 16 C 1.734157 4.212769 7.180147 2.946757 4.274540 17 C 1.718465 6.312740 9.542353 4.991415 5.931352 18 C 2.540033 6.323718 8.796569 4.085672 5.333451 19 C 8.192887 11.534226 12.250007 7.963454 9.106189 20 C 3.986614 7.605363 9.491292 4.753994 6.024903 21 C 4.705210 8.676824 10.828245 6.063602 6.993376 22 C 6.079428 9.900306 11.621305 6.945276 7.892287 23 C 6.761656 10.172925 11.210316 6.748313 7.941777 24 C 6.292602 9.281456 9.924686 5.601988 7.102789 25 C 4.975587 7.967892 8.994078 4.472907 6.095871 26 C 5.262922 2.374748 3.622078 2.357029 2.981272 27 C 6.428714 3.623307 2.346590 2.643852 3.599022 28 C 7.598588 4.076004 1.343637 4.028227 4.600616 29 C 7.839992 3.615090 2.350487 4.941568 5.075988 30 C 6.918818 2.342551 3.607344 4.793814 4.656336 31 C 5.594981 1.355356 4.064570 3.683343 3.646886 32 H 8.051899 6.904995 6.651084 4.770894 3.124341 33 H 6.774437 3.368112 4.859919 4.238422 2.133846 34 H 4.139539 4.783930 5.734632 0.973454 3.216805 35 H 2.846543 2.273824 6.228487 3.356641 4.118210 36 H 2.454835 7.222919 10.621084 6.054078 6.856530 37 H 4.433100 8.678386 11.348403 6.563553 7.238681 38 H 6.778873 10.754278 12.659950 7.962194 8.729988 39 H 7.115260 9.728495 9.772151 5.791041 7.435783 40 H 4.914252 7.362843 8.002616 3.636353 5.619987 41 H 6.572551 4.511692 2.587931 2.244651 3.715154 42 H 8.874294 4.501552 2.594513 5.984736 6.037915 43 H 7.356548 2.554679 4.505875 5.763236 5.390870 44 H 4.133866 2.331841 6.137816 3.359711 2.076119 45 H 3.536099 3.864926 6.737811 2.713844 2.043653 46 H 4.210911 4.653881 5.519033 2.609269 5.163141 47 H 3.469651 4.388372 6.610971 3.934996 5.954094 48 H 4.613217 3.479311 4.914879 3.342474 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418038 0.000000 9 N 9.114853 11.203540 7.625498 0.000000 10 C 1.319911 1.359459 5.741811 9.892485 0.000000 11 C 2.203864 1.320520 5.641909 11.270479 2.087289 12 C 2.435438 3.601307 3.344721 9.965394 3.472420 13 C 3.303309 4.372490 2.957971 9.973680 4.272759 14 C 4.627371 5.866903 2.475138 10.039002 5.723432 15 C 5.746359 6.874844 3.182910 10.375896 6.757496 16 C 4.744596 6.429256 1.302479 8.885835 6.003431 17 C 6.063124 8.060004 2.305037 7.760480 7.381450 18 C 5.260525 7.368928 1.379568 6.862785 6.565675 19 C 8.190555 10.336670 6.483221 1.159634 9.053843 20 C 5.623834 7.852333 2.463278 5.388114 6.850044 21 C 6.506163 8.760153 3.726223 4.831173 7.694553 22 C 7.214883 9.469872 4.871030 3.508440 8.295383 23 C 7.143186 9.353003 5.080212 2.595389 8.126988 24 C 6.345982 8.504654 4.247561 3.510249 7.326838 25 C 5.535506 7.715255 2.868343 4.833078 6.648023 26 C 4.006498 4.281184 4.423666 11.317545 4.601624 27 C 4.350205 4.329978 5.192401 11.495542 4.677915 28 C 5.415363 4.865878 6.543589 12.811316 5.495196 29 C 6.108847 5.333373 7.212180 13.893684 6.176461 30 C 5.870062 5.289932 6.683887 13.756042 6.118649 31 C 4.887229 4.783468 5.352540 12.532893 5.380520 32 H 2.098875 2.150930 6.372592 9.604291 1.080692 33 H 3.231962 2.147882 6.119672 12.209837 3.147005 34 H 3.242364 4.981868 1.940929 8.135436 4.357396 35 H 5.105777 6.107528 3.316849 10.932713 6.143376 36 H 6.933331 8.957768 3.347534 7.717314 8.240890 37 H 6.868957 9.080750 4.065240 5.634844 8.084234 38 H 8.032342 10.272232 5.828228 3.489523 9.082999 39 H 6.610610 8.651900 4.887953 3.492840 7.467555 40 H 5.150336 7.212367 2.524449 5.647085 6.232757 41 H 4.139037 4.397005 4.943533 10.696284 4.476664 42 H 7.045756 6.041382 8.287061 14.896859 6.985868 43 H 6.668369 5.972408 7.441548 14.663990 6.893690 44 H 3.259714 3.972872 4.039773 10.880196 4.124339 45 H 2.514036 4.193958 2.734319 9.117758 3.749466 46 H 5.639133 6.896822 3.003299 9.653003 6.632608 47 H 6.652388 7.873253 3.486008 10.573373 7.727694 48 H 6.077915 6.861595 4.185712 11.333307 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550057 1.564035 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967213 2.521454 1.506360 2.487617 17 C 7.216865 4.772970 4.810985 3.917130 4.685160 18 C 6.660101 4.353715 4.258095 3.669365 4.360600 19 C 10.316034 8.894113 8.894561 8.911584 9.277902 20 C 7.360507 5.317581 5.263892 4.932123 5.495779 21 C 8.329503 6.337121 6.494180 6.138178 6.787865 22 C 9.198831 7.409553 7.556979 7.334838 7.902972 23 C 9.201023 7.604559 7.592220 7.529714 7.943127 24 C 8.332457 6.780507 6.574044 6.590290 6.879198 25 C 7.369306 5.594500 5.325802 5.230664 5.568223 26 C 3.217584 2.512080 1.526222 2.538033 3.004593 27 C 3.594273 3.566207 2.532647 3.629440 3.683476 28 C 4.229616 4.701100 3.806255 4.779598 4.687585 29 C 4.541546 5.062634 4.350429 5.133935 5.129482 30 C 4.243721 4.382539 3.848957 4.427864 4.662685 31 C 3.587126 3.107757 2.563075 3.125042 3.627835 32 H 3.130627 4.458666 5.201510 6.632112 7.611723 33 H 1.080525 2.857291 3.530633 4.814852 5.834477 34 H 4.346089 2.647229 1.924676 2.497891 3.087364 35 H 4.881457 2.752514 2.166793 1.092306 2.155049 36 H 8.141587 5.731108 5.870012 4.953893 5.685160 37 H 8.568751 6.484856 6.782003 6.303492 7.067949 38 H 10.027203 8.261965 8.513445 8.264619 8.883904 39 H 8.584736 7.244489 6.919456 7.065961 7.216383 40 H 6.835250 5.128250 4.622227 4.608493 4.788870 41 H 3.891020 3.804666 2.724043 3.871318 3.833895 42 H 5.365185 6.107082 5.433258 6.185853 6.097879 43 H 4.904065 5.065640 4.698152 5.102204 5.376020 44 H 2.740758 1.090564 2.189779 2.811713 4.229967 45 H 3.310524 1.090418 2.180628 2.759270 4.195804 46 H 6.011851 4.217486 2.779037 2.168627 1.091927 47 H 6.795796 4.716810 3.511151 2.172376 1.092462 48 H 5.800216 4.242996 2.824066 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400000 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399564 26 C 3.866600 6.243141 5.750800 10.267267 6.753486 27 C 4.883230 7.243202 6.559688 10.510809 7.371005 28 C 6.139045 8.536737 7.913701 11.847682 8.752717 29 C 6.585595 8.990662 8.553623 12.890559 9.543812 30 C 5.873352 8.211425 7.955670 12.701675 9.082107 31 C 4.526570 6.845386 6.597953 11.457352 7.748653 32 H 6.796872 7.995164 7.091406 8.860781 7.165879 33 H 5.699446 7.612956 7.191135 11.224681 8.043346 34 H 2.465330 4.208093 3.188218 7.078560 3.782466 35 H 2.119892 4.265964 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822892 2.753925 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633397 2.675618 3.403750 40 H 3.776943 4.022120 2.685671 4.594855 2.150318 41 H 4.905702 7.147539 6.289743 9.754629 6.914170 42 H 7.651006 10.058593 9.631644 13.909763 10.615943 43 H 6.516166 8.768627 8.653598 13.591661 9.855015 44 H 3.360072 5.098174 4.953645 9.792532 6.061727 45 H 2.574938 3.925601 3.505201 8.033380 4.421384 46 H 2.772042 4.808917 4.204789 8.592096 5.104848 47 H 2.697990 4.502217 4.416590 9.465947 5.610547 48 H 3.440248 5.717160 5.413434 10.251440 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046843 9.004999 7.912171 6.708798 27 C 8.684995 9.588931 9.348334 8.143246 7.066453 28 C 10.068219 10.972509 10.709576 9.484589 8.431895 29 C 10.821548 11.825503 11.689688 10.520367 9.386270 30 C 10.294528 11.398767 11.425346 10.350090 9.126750 31 C 8.937435 10.065871 10.152137 9.127175 7.871693 32 H 7.919848 8.351854 8.078716 7.333144 6.846615 33 H 9.042449 9.998609 10.057689 9.169795 8.123762 34 H 5.100139 5.985510 5.825320 4.715983 3.535709 35 H 6.793243 8.061651 8.386872 7.535406 6.162837 36 H 2.942326 4.261377 5.271729 5.279893 4.280024 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246940 9.035977 8.663390 7.405607 6.430583 42 H 11.899701 12.892594 12.728956 11.540095 10.427795 43 H 11.020178 12.176577 12.286725 11.258009 10.001992 44 H 6.998810 8.151613 8.473073 7.720522 6.495909 45 H 5.339593 6.428698 6.726408 6.025626 4.851422 46 H 6.463741 7.450401 7.320618 6.160161 4.928936 47 H 6.816350 7.972983 8.115185 7.141707 5.825885 48 H 7.845058 8.947107 8.939463 7.825702 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574489 5.511312 6.296735 7.067123 7.117542 33 H 3.037147 3.513544 3.888558 3.882812 3.446259 34 H 3.197240 3.608349 4.992935 5.876644 5.635547 35 H 2.756841 4.038623 4.997272 5.053580 4.097527 36 H 7.296592 8.318246 9.606653 10.029994 9.206150 37 H 8.305457 9.122024 10.490559 11.129257 10.477964 38 H 10.017957 10.604744 11.989081 12.811826 12.339380 39 H 8.140773 8.187759 9.476517 10.605312 10.576454 40 H 5.904444 6.147489 7.491424 8.494937 8.326468 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986249 4.920859 4.979266 4.051855 45 H 3.461145 4.469734 5.690342 6.120151 5.428714 46 H 3.332320 3.678974 4.773058 5.479249 5.251495 47 H 4.011558 4.744177 5.669409 5.993677 5.430007 48 H 2.669589 3.206088 3.958833 4.274836 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988456 4.161548 0.000000 34 H 4.435701 4.992929 4.912376 0.000000 35 H 2.821876 7.126037 4.730019 3.499227 0.000000 36 H 7.842621 8.806703 8.543761 5.247743 5.211171 37 H 9.099075 8.376341 9.216738 5.630116 6.805307 38 H 10.992042 9.096554 10.831990 7.005986 8.928823 39 H 9.429567 7.383519 9.447004 5.001410 8.073494 40 H 7.129125 6.497496 7.548175 2.760966 5.623674 41 H 3.366816 5.165706 4.088578 3.167176 4.521381 42 H 3.386801 7.828416 4.644960 6.929807 6.061194 43 H 2.135332 7.911397 3.972718 6.557250 4.570008 44 H 2.816146 5.159379 2.707788 3.629713 2.568560 45 H 4.111730 4.597304 3.801686 2.534806 3.068136 46 H 4.260618 7.379383 6.166113 2.657945 3.061181 47 H 4.436043 8.580400 6.760004 3.902091 2.514661 48 H 3.080702 7.836369 5.637044 3.751645 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745896 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795578 10.074081 7.347576 5.466938 42 H 11.094001 12.212359 13.883355 11.584459 9.516839 43 H 9.714085 11.119704 13.085299 11.536949 9.243448 44 H 5.988547 7.000870 8.948038 8.245527 6.077299 45 H 4.831429 5.443098 7.240865 6.601204 4.560215 46 H 5.819986 6.901559 8.477866 6.381189 4.040676 47 H 5.394367 7.007785 8.907634 7.552423 5.154216 48 H 6.715042 8.126552 9.938012 8.087116 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468562 5.976004 4.531985 0.000000 45 H 4.538885 7.175203 6.084288 1.772636 0.000000 46 H 3.518181 6.439740 6.086286 4.761945 4.406862 47 H 4.912611 6.913854 6.011023 4.912793 4.850448 48 H 3.563301 5.176655 4.579740 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509578708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085046598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000016 0.000012 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000020 0.000001199 0.000000677 2 9 0.000000365 0.000001497 0.000001027 3 9 -0.000000922 0.000000205 -0.000000308 4 8 -0.000000356 -0.000000069 -0.000000320 5 7 0.000001069 -0.000000355 0.000000449 6 7 0.000001037 -0.000000846 -0.000000206 7 7 0.000001752 -0.000000599 0.000000229 8 7 -0.000000296 0.000000205 0.000000021 9 7 -0.000000153 -0.000002774 -0.000001717 10 6 0.000001225 -0.000001290 0.000000063 11 6 0.000001053 -0.000000431 0.000000475 12 6 0.000000810 0.000000322 0.000000638 13 6 0.000000105 0.000000591 0.000000231 14 6 -0.000000348 0.000000816 0.000000314 15 6 -0.000001082 0.000001113 0.000000036 16 6 -0.000000210 0.000000655 0.000000527 17 6 0.000000034 0.000000563 0.000000349 18 6 0.000000055 0.000000042 -0.000000217 19 6 -0.000000284 -0.000002295 -0.000001314 20 6 -0.000000079 -0.000000568 -0.000000473 21 6 0.000000216 -0.000000724 -0.000000239 22 6 0.000000303 -0.000001343 -0.000000680 23 6 -0.000000136 -0.000001696 -0.000001184 24 6 -0.000000555 -0.000001516 -0.000000963 25 6 -0.000000463 -0.000000970 -0.000000809 26 6 -0.000000190 0.000000692 0.000000277 27 6 -0.000000554 0.000000340 -0.000000037 28 6 -0.000000605 0.000000528 0.000000019 29 6 -0.000000414 0.000001070 0.000000454 30 6 -0.000000121 0.000001386 0.000000836 31 6 0.000000047 0.000001189 0.000000650 32 1 0.000001511 -0.000001659 -0.000000256 33 1 0.000001170 0.000000215 0.000000624 34 1 -0.000000254 -0.000000282 -0.000000140 35 1 -0.000000161 0.000001370 0.000000689 36 1 0.000000162 0.000000589 0.000000522 37 1 0.000000444 -0.000000430 -0.000000009 38 1 0.000000419 -0.000001455 -0.000000617 39 1 -0.000000759 -0.000001806 -0.000001412 40 1 -0.000000718 -0.000000786 -0.000000765 41 1 -0.000000665 -0.000000103 -0.000000370 42 1 -0.000000492 0.000001233 0.000000429 43 1 0.000000102 0.000001835 0.000001078 44 1 0.000000949 0.000000666 0.000000830 45 1 0.000000821 0.000000138 0.000000380 46 1 -0.000001326 0.000000726 -0.000000199 47 1 -0.000001334 0.000001471 0.000000216 48 1 -0.000001196 0.000001341 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002774 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 0.000000250 RMS 0.000000049 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 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= -1.78D-10 DEPred=-1.96D-10 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00098 0.00262 0.00364 0.00458 Eigenvalues --- 0.00744 0.00897 0.00977 0.01137 0.01454 Eigenvalues --- 0.01596 0.01730 0.01860 0.01884 0.01917 Eigenvalues --- 0.01974 0.02033 0.02088 0.02129 0.02166 Eigenvalues --- 0.02183 0.02205 0.02229 0.02257 0.02294 Eigenvalues --- 0.02339 0.02434 0.02607 0.02678 0.02775 Eigenvalues --- 0.03123 0.03366 0.03845 0.04079 0.04360 Eigenvalues --- 0.04870 0.04951 0.04998 0.05300 0.05474 Eigenvalues --- 0.05561 0.05815 0.06520 0.06668 0.07007 Eigenvalues --- 0.07893 0.08287 0.08476 0.08916 0.10129 Eigenvalues --- 0.11673 0.12753 0.13332 0.13716 0.14351 Eigenvalues --- 0.14784 0.14999 0.15464 0.15766 0.15807 Eigenvalues --- 0.15874 0.15946 0.16007 0.16120 0.16597 Eigenvalues --- 0.17005 0.18033 0.18484 0.19350 0.20013 Eigenvalues --- 0.20774 0.21061 0.21607 0.22107 0.22274 Eigenvalues --- 0.22679 0.22990 0.23287 0.23537 0.24442 Eigenvalues --- 0.24807 0.25022 0.25964 0.26537 0.27375 Eigenvalues --- 0.28080 0.28800 0.29069 0.30242 0.30337 Eigenvalues --- 0.31488 0.33185 0.33511 0.33843 0.34084 Eigenvalues --- 0.34308 0.34653 0.34777 0.35012 0.35234 Eigenvalues --- 0.35395 0.35454 0.35551 0.35633 0.35659 Eigenvalues --- 0.35712 0.35928 0.36035 0.36410 0.36963 Eigenvalues --- 0.37218 0.37679 0.38659 0.39291 0.41152 Eigenvalues --- 0.41534 0.42194 0.42698 0.43533 0.44147 Eigenvalues --- 0.45435 0.45702 0.46390 0.47070 0.47706 Eigenvalues --- 0.48210 0.48468 0.48979 0.49765 0.50798 Eigenvalues --- 0.51414 0.52430 0.53744 0.56086 0.59630 Eigenvalues --- 0.62254 0.63877 1.26153 Eigenvalue 1 is 1.32D-06 Eigenvector: D65 D67 D63 D66 D68 1 -0.32711 -0.31586 -0.31547 -0.27050 -0.25925 D64 D76 D74 D75 D73 1 -0.25886 0.23182 0.22438 0.21257 0.20513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-1.26841794D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.72316 0.03560 0.18400 0.06077 -0.00353 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00001 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 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2.04157 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06664 D52 -2.13257 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04242 0.00000 0.00000 -0.00001 -0.00001 1.04241 D54 1.00485 0.00000 0.00000 0.00001 0.00001 1.00486 D55 3.10197 0.00000 0.00000 0.00001 0.00001 3.10198 D56 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08959 D57 -1.13365 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96347 0.00000 0.00000 0.00000 0.00001 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08272 0.00000 0.00000 0.00001 0.00001 3.08273 D61 -1.10334 0.00000 0.00000 0.00001 0.00001 -1.10333 D62 0.98827 0.00000 0.00000 0.00001 0.00001 0.98828 D63 2.36780 0.00000 0.00000 0.00004 0.00004 2.36784 D64 -0.78837 0.00000 0.00000 0.00003 0.00003 -0.78834 D65 -1.76712 0.00000 0.00000 0.00004 0.00004 -1.76708 D66 1.35990 0.00000 0.00000 0.00003 0.00003 1.35993 D67 0.30781 0.00000 0.00000 0.00004 0.00004 0.30785 D68 -2.84835 0.00000 0.00000 0.00003 0.00003 -2.84832 D69 -0.01460 0.00000 0.00000 0.00001 0.00001 -0.01459 D70 3.13829 0.00000 0.00000 0.00001 0.00001 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02669 0.00000 0.00000 0.00000 0.00000 -0.02669 D73 2.83211 0.00000 0.00000 -0.00002 -0.00002 2.83209 D74 -0.30780 0.00000 0.00000 -0.00003 -0.00002 -0.30783 D75 -0.32129 0.00000 0.00000 -0.00002 -0.00002 -0.32131 D76 2.82198 0.00000 0.00000 -0.00003 -0.00002 2.82196 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13498 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 -0.00001 -0.00001 -3.10866 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00001 0.00001 -0.02359 D106 3.10729 0.00000 0.00000 0.00001 0.00001 3.10730 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.489511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991782 7.925901 6.672863 2 9 0 -2.016725 10.808397 2.836420 3 9 0 2.401845 9.484266 -0.008814 4 8 0 1.073544 8.395173 4.459978 5 7 0 1.118804 11.162722 5.088457 6 7 0 2.141151 10.899685 5.933399 7 7 0 2.716632 12.529609 4.474688 8 7 0 -0.509364 7.358227 6.484867 9 7 0 3.786703 4.284877 11.984542 10 6 0 3.070482 11.743863 5.526128 11 6 0 1.482712 12.129598 4.227296 12 6 0 -0.105866 10.394589 5.141468 13 6 0 -0.065421 9.168564 4.188095 14 6 0 -1.363911 8.315547 4.368359 15 6 0 -1.368327 7.099407 3.430981 16 6 0 -1.496649 7.856804 5.797015 17 6 0 -2.208067 7.236894 8.038213 18 6 0 -0.889401 7.009059 7.764267 19 6 0 2.996933 4.748073 11.272879 20 6 0 0.111138 6.432790 8.681743 21 6 0 -0.107159 6.404049 10.064320 22 6 0 0.833378 5.849633 10.917482 23 6 0 2.017883 5.320627 10.392516 24 6 0 2.251802 5.352552 9.013690 25 6 0 1.302026 5.905771 8.169089 26 6 0 0.056822 9.654390 2.746432 27 6 0 1.182319 9.332441 1.990233 28 6 0 1.304655 9.809492 0.695289 29 6 0 0.340835 10.608767 0.103120 30 6 0 -0.787644 10.936449 0.846318 31 6 0 -0.908120 10.458277 2.139713 32 1 0 4.036008 11.799220 6.008402 33 1 0 0.825717 12.505566 3.456233 34 1 0 0.919322 7.960267 5.317117 35 1 0 -2.220490 8.950659 4.131640 36 1 0 -2.756268 7.023360 8.943580 37 1 0 -1.010062 6.833112 10.484830 38 1 0 0.659237 5.832719 11.987174 39 1 0 3.171018 4.943657 8.610110 40 1 0 1.477344 5.927351 7.100011 41 1 0 1.958710 8.715607 2.422273 42 1 0 0.471860 10.964776 -0.911442 43 1 0 -1.573585 11.558396 0.434856 44 1 0 -0.944846 11.045772 4.893664 45 1 0 -0.215936 10.058789 6.173038 46 1 0 -0.485735 6.482549 3.612144 47 1 0 -2.261937 6.493601 3.598114 48 1 0 -1.360947 7.421110 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896715 0.000000 3 F 8.727228 5.419635 0.000000 4 O 4.652306 4.243743 4.787547 0.000000 5 N 5.466651 3.876695 5.517752 2.838374 0.000000 6 N 5.978060 5.185321 6.114023 3.095696 1.352150 7 N 7.655854 5.296335 5.429088 4.448991 2.190468 8 N 2.553428 5.242803 7.427184 2.771467 4.367503 9 N 9.349804 12.646115 13.145039 8.993043 10.098437 10 C 7.255541 5.830034 6.015683 4.042049 2.082865 11 C 6.608553 3.990761 5.078112 3.763973 1.344945 12 C 4.094887 3.022559 5.800233 2.419318 1.446602 13 C 4.035080 2.885077 4.878638 1.403315 2.487912 14 C 2.848250 2.997884 5.891219 2.440475 3.845624 15 C 3.718668 3.811893 5.633288 2.949674 5.044163 16 C 1.734158 4.212779 7.180148 2.946761 4.274546 17 C 1.718464 6.312757 9.542358 4.991427 5.931379 18 C 2.540033 6.323726 8.796575 4.085681 5.333457 19 C 8.192890 11.534217 12.249990 7.963441 9.106161 20 C 3.986614 7.605363 9.491292 4.753996 6.024895 21 C 4.705217 8.676824 10.828244 6.063604 6.993366 22 C 6.079435 9.900303 11.621299 6.945273 7.892270 23 C 6.761657 10.172919 11.210307 6.748305 7.941754 24 C 6.292597 9.281446 9.924674 5.601976 7.102762 25 C 4.975581 7.967887 8.994072 4.472900 6.095851 26 C 5.262938 2.374748 3.622079 2.357030 2.981267 27 C 6.428724 3.623308 2.346589 2.643850 3.599022 28 C 7.598597 4.076005 1.343636 4.028224 4.600619 29 C 7.840002 3.615090 2.350487 4.941565 5.075992 30 C 6.918833 2.342550 3.607344 4.793813 4.656339 31 C 5.595000 1.355356 4.064570 3.683343 3.646883 32 H 8.051953 6.904982 6.651045 4.770886 3.124341 33 H 6.774463 3.368090 4.859937 4.238426 2.133843 34 H 4.139560 4.783940 5.734630 0.973455 3.216800 35 H 2.846548 2.273831 6.228489 3.356640 4.118205 36 H 2.454833 7.222939 10.621090 6.054091 6.856565 37 H 4.433114 8.678390 11.348405 6.563558 7.238677 38 H 6.778883 10.754276 12.659945 7.962192 8.729973 39 H 7.115252 9.728482 9.772134 5.791024 7.435751 40 H 4.914239 7.362835 8.002608 3.636341 5.619965 41 H 6.572558 4.511693 2.587931 2.244647 3.715152 42 H 8.874303 4.501552 2.594511 5.984733 6.037922 43 H 7.356564 2.554678 4.505875 5.763235 5.390874 44 H 4.133895 2.331851 6.137828 3.359711 2.076120 45 H 3.536150 3.864942 6.737814 2.713844 2.043652 46 H 4.210884 4.653885 5.519036 2.609273 5.163146 47 H 3.469616 4.388368 6.610965 3.934999 5.954093 48 H 4.613200 3.479308 4.914870 3.342467 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457721 6.418027 0.000000 9 N 9.114815 11.203507 7.625490 0.000000 10 C 1.319910 1.359460 5.741802 9.892450 0.000000 11 C 2.203864 1.320519 5.641895 11.270443 2.087287 12 C 2.435439 3.601306 3.344701 9.965357 3.472419 13 C 3.303305 4.372480 2.957967 9.973657 4.272749 14 C 4.627373 5.866895 2.475140 10.038992 5.723427 15 C 5.746359 6.874832 3.182927 10.375901 6.757487 16 C 4.744609 6.429261 1.302479 8.885830 6.003440 17 C 6.063165 8.060037 2.305037 7.760489 7.381491 18 C 5.260540 7.368940 1.379569 6.862786 6.565691 19 C 8.190527 10.336647 6.483216 1.159634 9.053819 20 C 5.623833 7.852332 2.463275 5.388115 6.850046 21 C 6.506162 8.760153 3.726220 4.831180 7.694557 22 C 7.214872 9.469865 4.871026 3.508448 8.295378 23 C 7.143165 9.352987 5.080208 2.595390 8.126971 24 C 6.345953 8.504632 4.247555 3.510244 7.326813 25 C 5.535487 7.715241 2.868339 4.833073 6.648007 26 C 4.006488 4.281162 4.423666 11.317524 4.601603 27 C 4.350192 4.329956 5.192403 11.495518 4.677891 28 C 5.415353 4.865858 6.543590 12.811290 5.495174 29 C 6.108840 5.333353 7.212180 13.893659 6.176441 30 C 5.870059 5.289913 6.683887 13.756020 6.118633 31 C 4.887223 4.783446 5.352540 12.532872 5.380503 32 H 2.098874 2.150930 6.372586 9.604257 1.080691 33 H 3.231962 2.147880 6.119655 12.209800 3.147003 34 H 3.242352 4.981857 1.940937 8.135411 4.357382 35 H 5.105776 6.107515 3.316846 10.932702 6.143368 36 H 6.933383 8.957813 3.347534 7.717332 8.240943 37 H 6.868965 9.080757 4.065237 5.634855 8.084247 38 H 8.032334 10.272228 5.828224 3.489537 9.082997 39 H 6.610573 8.651870 4.887946 3.492828 7.467520 40 H 5.150313 7.212348 2.524444 5.647079 6.232737 41 H 4.139021 4.396984 4.943535 10.696257 4.476638 42 H 7.045752 6.041366 8.287061 14.896833 6.985851 43 H 6.668369 5.972392 7.441547 14.663970 6.893678 44 H 3.259719 3.972875 4.039748 10.880156 4.124342 45 H 2.514038 4.193960 2.734296 9.117717 3.749467 46 H 5.639135 6.896817 3.003316 9.653007 6.632604 47 H 6.652392 7.873242 3.486034 10.573395 7.727689 48 H 6.077905 6.861571 4.185724 11.333307 6.940953 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341553 1.553607 0.000000 14 C 4.761318 2.550057 1.564036 0.000000 15 C 5.836554 3.921453 2.559726 1.535478 0.000000 16 C 5.440348 2.967216 2.521458 1.506361 2.487616 17 C 7.216889 4.772988 4.810997 3.917131 4.685152 18 C 6.660105 4.353713 4.258099 3.669368 4.360608 19 C 10.316008 8.894083 8.894544 8.911579 9.277912 20 C 7.360499 5.317565 5.263887 4.932122 5.495790 21 C 8.329493 6.337104 6.494175 6.138178 6.787876 22 C 9.198815 7.409531 7.556970 7.334837 7.902983 23 C 9.201002 7.604532 7.592208 7.529711 7.943139 24 C 8.332432 6.780476 6.574028 6.590282 6.879206 25 C 7.369288 5.594474 5.325791 5.230659 5.568234 26 C 3.217574 2.512082 1.526224 2.538036 3.004595 27 C 3.594270 3.566211 2.532648 3.629441 3.683475 28 C 4.229619 4.701107 3.806256 4.779598 4.687579 29 C 4.541547 5.062644 4.350431 5.133934 5.129473 30 C 4.243718 4.382550 3.848961 4.427864 4.662678 31 C 3.587116 3.107764 2.563078 3.125044 3.627833 32 H 3.130624 4.458664 5.201499 6.632107 7.611714 33 H 1.080525 2.857287 3.530628 4.814842 5.834469 34 H 4.346084 2.647223 1.924679 2.497903 3.087382 35 H 4.881446 2.752511 2.166794 1.092306 2.155050 36 H 8.141619 5.731132 5.870026 4.953893 5.685149 37 H 8.568747 6.484845 6.782003 6.303495 7.067960 38 H 10.027188 8.261945 8.513438 8.264618 8.883916 39 H 8.584706 7.244454 6.919436 7.065952 7.216391 40 H 6.835231 5.128222 4.622212 4.608485 4.788877 41 H 3.891018 3.804665 2.724041 3.871318 3.833897 42 H 5.365190 6.107094 5.433261 6.185852 6.097868 43 H 4.904062 5.065652 4.698155 5.102203 5.376009 44 H 2.740760 1.090566 2.189778 2.811706 4.229962 45 H 3.310523 1.090419 2.180632 2.759276 4.195810 46 H 6.011852 4.217486 2.779040 2.168626 1.091927 47 H 6.795788 4.716809 3.511152 2.172376 1.092462 48 H 5.800201 4.242991 2.824061 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226545 1.365956 0.000000 19 C 7.735734 6.614327 5.703158 0.000000 20 C 3.596450 2.537602 1.474763 4.228483 0.000000 21 C 4.717105 3.035220 2.503635 3.719981 1.399999 22 C 5.973019 4.411924 3.775580 2.453714 2.420792 23 C 6.316863 5.203218 4.267411 1.435757 2.792727 24 C 5.537975 4.938900 3.764603 2.454496 2.420651 25 C 4.155220 3.756298 2.486660 3.721087 1.399564 26 C 3.866605 6.243151 5.750806 10.267253 6.753486 27 C 4.883233 7.243210 6.559695 10.510794 7.371005 28 C 6.139047 8.536744 7.913706 11.847666 8.752717 29 C 6.585597 8.990669 8.553628 12.890543 9.543811 30 C 5.873355 8.211434 7.955675 12.701662 9.082106 31 C 4.526576 6.845398 6.597959 11.457338 7.748651 32 H 6.796884 7.995212 7.091428 8.860760 7.165887 33 H 5.699442 7.612969 7.191132 11.224653 8.043332 34 H 2.465344 4.208110 3.188231 7.078542 3.782467 35 H 2.119891 4.265964 4.328693 9.791861 5.699087 36 H 3.490293 1.079728 2.208207 6.610740 2.939277 37 H 4.822896 2.753942 2.728916 4.585239 2.160664 38 H 6.860236 5.078133 4.649194 2.674228 3.403876 39 H 6.179567 5.875420 4.633394 2.675612 3.403750 40 H 3.776934 4.022111 2.685667 4.594853 2.150318 41 H 4.905704 7.147545 6.289749 9.754613 6.914170 42 H 7.651007 10.058599 9.631648 13.909747 10.615942 43 H 6.516168 8.768636 8.653602 13.591648 9.855013 44 H 3.360066 5.098182 4.953633 9.792498 6.061703 45 H 2.574948 3.925628 3.505199 8.033344 4.421363 46 H 2.772037 4.808903 4.204793 8.592104 5.104858 47 H 2.697991 4.502206 4.416603 9.465971 5.610568 48 H 3.440247 5.717154 5.413440 10.251445 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399460 0.000000 24 C 2.788220 2.425581 1.398893 0.000000 25 C 2.413708 2.788629 2.408002 1.386173 0.000000 26 C 8.008938 9.046838 9.004991 7.912159 6.708791 27 C 8.684994 9.588926 9.348325 8.143234 7.066446 28 C 10.068218 10.972503 10.709566 9.484577 8.431888 29 C 10.821546 11.825497 11.689679 10.520354 9.386262 30 C 10.294527 11.398762 11.425338 10.350078 9.126742 31 C 8.937433 10.065866 10.152128 9.127163 7.871686 32 H 7.919860 8.351856 8.078704 7.333122 6.846603 33 H 9.042433 9.998588 10.057666 9.169769 8.123742 34 H 5.100139 5.985504 5.825308 4.715966 3.535698 35 H 6.793239 8.061646 8.386865 7.535396 6.162829 36 H 2.942343 4.261394 5.271739 5.279895 4.280023 37 H 1.084508 2.133703 3.385939 3.872476 3.401231 38 H 2.147358 1.083906 2.156639 3.407115 3.872504 39 H 3.872197 3.407245 2.156107 1.083987 2.147858 40 H 3.394852 3.872185 3.391296 2.142976 1.083573 41 H 8.246939 9.035971 8.663381 7.405594 6.430576 42 H 11.899699 12.892588 12.728946 11.540082 10.427787 43 H 11.020176 12.176572 12.286716 11.257996 10.001983 44 H 6.998786 8.151584 8.473041 7.720488 6.495880 45 H 5.339573 6.428671 6.726375 6.025588 4.851391 46 H 6.463750 7.450410 7.320629 6.160171 4.928946 47 H 6.816371 7.973006 8.115210 7.141730 5.825907 48 H 7.845066 8.947115 8.939470 7.825707 6.543569 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405896 1.385432 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442792 2.786061 2.381294 1.390390 0.000000 31 C 1.394796 2.379030 2.720966 2.393793 1.384208 32 H 5.574466 5.511282 6.296704 7.067096 7.117521 33 H 3.037141 3.513552 3.888574 3.882825 3.446262 34 H 3.197245 3.608350 4.992936 5.876646 5.635551 35 H 2.756844 4.038625 4.997274 5.053581 4.097530 36 H 7.296604 8.318255 9.606661 10.030002 9.206161 37 H 8.305459 9.122026 10.490561 11.129259 10.477966 38 H 10.017953 10.604740 11.989076 12.811821 12.339376 39 H 8.140758 8.187742 9.476500 10.605295 10.576438 40 H 5.904435 6.147480 7.491415 8.494927 8.326459 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404260 2.147048 1.083164 2.162608 43 H 3.409817 3.868990 3.377982 2.162603 1.083431 44 H 2.747706 3.986258 4.920874 4.979284 4.051873 45 H 3.461150 4.469738 5.690349 6.120161 5.428727 46 H 3.332326 3.678979 4.773058 5.479246 5.251492 47 H 4.011557 4.744175 5.669401 5.993663 5.429993 48 H 2.669583 3.206080 3.958820 4.274821 3.880786 31 32 33 34 35 31 C 0.000000 32 H 6.419446 0.000000 33 H 2.988446 4.161545 0.000000 34 H 4.435707 4.992912 4.912372 0.000000 35 H 2.821879 7.126030 4.730002 3.499236 0.000000 36 H 7.842635 8.806766 8.543781 5.247761 5.211171 37 H 9.099077 8.376363 9.216724 5.630121 6.805305 38 H 10.992038 9.096561 10.831970 7.005981 8.928818 39 H 9.429552 7.383484 9.446976 5.001387 8.073483 40 H 7.129116 6.497478 7.548156 2.760950 5.623664 41 H 3.366816 5.165672 4.088587 3.167173 4.521382 42 H 3.386802 7.828390 4.644979 6.929808 6.061195 43 H 2.135332 7.911381 3.972719 6.557255 4.570010 44 H 2.816159 5.159383 2.707786 3.629708 2.568550 45 H 4.111742 4.597307 3.801682 2.534799 3.068142 46 H 4.260620 7.379377 6.166114 2.657963 3.061180 47 H 4.436036 8.580396 6.759990 3.902114 2.514658 48 H 3.080693 7.836346 5.637029 3.751655 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336853 0.000000 38 H 4.727236 2.458532 0.000000 39 H 6.290396 4.956414 4.301632 0.000000 40 H 4.745888 4.297045 4.956069 2.473173 0.000000 41 H 8.223270 8.795580 10.074076 7.347559 5.466929 42 H 11.094009 12.212361 13.883350 11.584441 9.516828 43 H 9.714097 11.119705 13.085294 11.536932 9.243437 44 H 5.988561 7.000850 8.948010 8.245491 6.077270 45 H 4.831462 5.443086 7.240841 6.601163 4.560182 46 H 5.819967 6.901568 8.477876 6.381199 4.040686 47 H 5.394351 7.007804 8.907657 7.552446 5.154236 48 H 6.715033 8.126561 9.938020 8.087119 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519673 0.000000 44 H 4.468566 5.976025 4.532005 0.000000 45 H 4.538883 7.175216 6.084304 1.772637 0.000000 46 H 3.518188 6.439734 6.086280 4.761942 4.406866 47 H 4.912613 6.913837 6.011005 4.912784 4.850456 48 H 3.563296 5.176637 4.579724 4.426493 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322644 0.0729778 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508880496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084348174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000039 -0.000006 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1619 1402. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 0.000002271 -0.000000071 2 9 0.000000565 0.000001220 0.000001148 3 9 -0.000000507 -0.000000180 -0.000000748 4 8 0.000000699 -0.000000880 0.000000468 5 7 0.000002653 -0.000000184 0.000001354 6 7 0.000000016 -0.000000456 -0.000001282 7 7 0.000002579 -0.000000613 0.000002098 8 7 -0.000001451 -0.000000315 -0.000000124 9 7 -0.000000145 -0.000003256 -0.000001266 10 6 0.000001949 -0.000000874 -0.000000316 11 6 -0.000000396 -0.000001122 -0.000000801 12 6 -0.000000373 0.000000802 0.000001192 13 6 -0.000001218 0.000000428 0.000000737 14 6 -0.000000500 0.000001448 0.000000222 15 6 -0.000001411 0.000001509 0.000000185 16 6 0.000000694 0.000000236 0.000001482 17 6 -0.000000358 -0.000000027 0.000001231 18 6 0.000001227 0.000001021 -0.000001966 19 6 -0.000000762 -0.000001267 -0.000001627 20 6 0.000000423 -0.000000931 -0.000000580 21 6 0.000000119 -0.000000749 0.000000547 22 6 -0.000000485 -0.000001239 0.000000070 23 6 0.000000392 -0.000002031 -0.000001962 24 6 0.000000010 -0.000001980 -0.000000609 25 6 -0.000001061 -0.000000523 -0.000001556 26 6 0.000000961 -0.000000776 0.000000665 27 6 -0.000001015 0.000000360 0.000000426 28 6 -0.000001591 0.000001704 0.000000649 29 6 0.000000491 0.000000342 -0.000000269 30 6 -0.000000139 0.000001336 0.000001120 31 6 -0.000000769 0.000001607 0.000000653 32 1 0.000001687 -0.000001643 -0.000000091 33 1 0.000001058 0.000000404 0.000000222 34 1 -0.000000898 0.000000528 -0.000001186 35 1 -0.000000069 0.000001260 0.000000464 36 1 0.000000298 0.000000531 0.000000676 37 1 0.000000666 -0.000000612 -0.000000108 38 1 0.000000462 -0.000001389 -0.000000688 39 1 -0.000000708 -0.000001856 -0.000001528 40 1 -0.000000676 -0.000000877 -0.000000408 41 1 -0.000000727 -0.000000043 -0.000000361 42 1 -0.000000687 0.000001405 0.000000759 43 1 -0.000000043 0.000002051 0.000000988 44 1 0.000001631 0.000000443 0.000000866 45 1 0.000000787 -0.000000054 -0.000000533 46 1 -0.000001148 0.000000461 -0.000000353 47 1 -0.000001120 0.000001427 0.000000102 48 1 -0.000001190 0.000001085 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001748 RMS 0.000000406 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= 7.19D-11 DEPred=-3.49D-12 R=-2.06D+01 Trust test=-2.06D+01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00017 0.00215 0.00374 0.00444 0.00686 Eigenvalues --- 0.00798 0.00854 0.01011 0.01350 0.01543 Eigenvalues --- 0.01626 0.01680 0.01814 0.01850 0.01929 Eigenvalues --- 0.01969 0.02094 0.02113 0.02156 0.02168 Eigenvalues --- 0.02175 0.02213 0.02242 0.02258 0.02288 Eigenvalues --- 0.02367 0.02427 0.02524 0.02688 0.02815 Eigenvalues --- 0.02992 0.03320 0.03795 0.04140 0.04514 Eigenvalues --- 0.04777 0.04935 0.05230 0.05394 0.05457 Eigenvalues --- 0.05601 0.05977 0.06261 0.06429 0.07148 Eigenvalues --- 0.07719 0.08143 0.08700 0.09491 0.11152 Eigenvalues --- 0.11967 0.12208 0.13650 0.14101 0.14348 Eigenvalues --- 0.14780 0.15064 0.15359 0.15725 0.15821 Eigenvalues --- 0.15899 0.15930 0.15985 0.16320 0.17168 Eigenvalues --- 0.17376 0.17993 0.19289 0.19515 0.19941 Eigenvalues --- 0.21361 0.21481 0.22019 0.22222 0.22348 Eigenvalues --- 0.22611 0.22712 0.23136 0.23836 0.24236 Eigenvalues --- 0.24248 0.24875 0.26143 0.26674 0.27229 Eigenvalues --- 0.28444 0.28651 0.29853 0.30057 0.30579 Eigenvalues --- 0.31680 0.32354 0.33461 0.33684 0.33840 Eigenvalues --- 0.34434 0.34462 0.34734 0.34937 0.35077 Eigenvalues --- 0.35293 0.35449 0.35523 0.35597 0.35631 Eigenvalues --- 0.35763 0.35811 0.36119 0.36382 0.36574 Eigenvalues --- 0.36839 0.37749 0.38391 0.38704 0.40544 Eigenvalues --- 0.41628 0.42010 0.42759 0.43494 0.44126 Eigenvalues --- 0.44723 0.45867 0.46337 0.47567 0.47919 Eigenvalues --- 0.48251 0.48384 0.48759 0.49272 0.50240 Eigenvalues --- 0.51471 0.52506 0.53566 0.55511 0.60074 Eigenvalues --- 0.61109 0.63515 1.27036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-8.54871535D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01378 0.32511 0.03030 0.65798 -0.02717 Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 -0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 -0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15394 0.00000 0.00000 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09197 0.00000 -0.00001 0.00000 -0.00001 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 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-0.00001 0.00000 -0.00001 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 -0.00001 -0.00190 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00513 0.00000 0.00001 0.00000 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13457 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00001 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00001 0.00096 D123 -0.00868 0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.419058D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925949 6.672880 2 9 0 -2.016734 10.808379 2.836409 3 9 0 2.401839 9.484250 -0.008820 4 8 0 1.073543 8.395180 4.459983 5 7 0 1.118795 11.162724 5.088465 6 7 0 2.141122 10.899690 5.933428 7 7 0 2.716637 12.529613 4.474733 8 7 0 -0.509366 7.358214 6.484852 9 7 0 3.786689 4.284859 11.984541 10 6 0 3.070463 11.743867 5.526178 11 6 0 1.482722 12.129595 4.227306 12 6 0 -0.105880 10.394594 5.141457 13 6 0 -0.065427 9.168564 4.188091 14 6 0 -1.363913 8.315540 4.368353 15 6 0 -1.368324 7.099397 3.430978 16 6 0 -1.496651 7.856804 5.797011 17 6 0 -2.208049 7.236932 8.038225 18 6 0 -0.889390 7.009069 7.764260 19 6 0 2.996933 4.748066 11.272870 20 6 0 0.111148 6.432792 8.681733 21 6 0 -0.107145 6.404059 10.064313 22 6 0 0.833391 5.849641 10.917473 23 6 0 2.017890 5.320624 10.392504 24 6 0 2.251806 5.352540 9.013678 25 6 0 1.302031 5.905763 8.169077 26 6 0 0.056818 9.654381 2.746428 27 6 0 1.182315 9.332432 1.990230 28 6 0 1.304651 9.809484 0.695286 29 6 0 0.340836 10.608762 0.103117 30 6 0 -0.787646 10.936444 0.846314 31 6 0 -0.908125 10.458267 2.139705 32 1 0 4.035976 11.799231 6.008480 33 1 0 0.825747 12.505562 3.456224 34 1 0 0.919310 7.960267 5.317117 35 1 0 -2.220495 8.950648 4.131630 36 1 0 -2.756241 7.023416 8.943604 37 1 0 -1.010046 6.833127 10.484824 38 1 0 0.659253 5.832734 11.987165 39 1 0 3.171017 4.943638 8.610095 40 1 0 1.477347 5.927340 7.099999 41 1 0 1.958705 8.715597 2.422271 42 1 0 0.471862 10.964777 -0.911443 43 1 0 -1.573585 11.558393 0.434851 44 1 0 -0.944851 11.045782 4.893640 45 1 0 -0.215966 10.058797 6.173025 46 1 0 -0.485738 6.482533 3.612154 47 1 0 -2.261939 6.493595 3.598101 48 1 0 -1.360929 7.421094 2.387164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896693 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652293 4.243741 4.787551 0.000000 5 N 5.466607 3.876707 5.517770 2.838368 0.000000 6 N 5.977998 5.185328 6.114062 3.095696 1.352147 7 N 7.655811 5.296372 5.429141 4.448990 2.190468 8 N 2.553426 5.242798 7.427175 2.771461 4.367505 9 N 9.349798 12.646120 13.145044 8.993046 10.098443 10 C 7.255484 5.830058 6.015740 4.042050 2.082866 11 C 6.608518 3.990790 5.078128 3.763963 1.344945 12 C 4.094851 3.022553 5.800236 2.419319 1.446603 13 C 4.035062 2.885071 4.878639 1.403318 2.487917 14 C 2.848251 2.997878 5.891215 2.440478 3.845628 15 C 3.718693 3.811888 5.633282 2.949681 5.044169 16 C 1.734157 4.212771 7.180144 2.946758 4.274540 17 C 1.718465 6.312743 9.542350 4.991413 5.931342 18 C 2.540032 6.323716 8.796561 4.085665 5.333436 19 C 8.192885 11.534215 12.249984 7.963435 9.106157 20 C 3.986613 7.605357 9.491279 4.753982 6.024880 21 C 4.705210 8.676817 10.828231 6.063588 6.993346 22 C 6.079428 9.900297 11.621286 6.945259 7.892252 23 C 6.761654 10.172916 11.210296 6.748295 7.941746 24 C 6.292600 9.281447 9.924667 5.601973 7.102763 25 C 4.975585 7.967885 8.994062 4.472894 6.095849 26 C 5.262924 2.374747 3.622079 2.357030 2.981280 27 C 6.428714 3.623307 2.346591 2.643852 3.599036 28 C 7.598588 4.076003 1.343638 4.028227 4.600632 29 C 7.839995 3.615090 2.350487 4.941568 5.076001 30 C 6.918823 2.342550 3.607344 4.793814 4.656346 31 C 5.594986 1.355355 4.064570 3.683345 3.646895 32 H 8.051888 6.905007 6.651123 4.770892 3.124342 33 H 6.774447 3.368130 4.859930 4.238416 2.133846 34 H 4.139539 4.783932 5.734634 0.973455 3.216800 35 H 2.846546 2.273824 6.228485 3.356642 4.118211 36 H 2.454836 7.222924 10.621082 6.054076 6.856520 37 H 4.433101 8.678380 11.348390 6.563539 7.238650 38 H 6.778872 10.754268 12.659930 7.962175 8.729951 39 H 7.115256 9.728484 9.772128 5.791025 7.435760 40 H 4.914248 7.362835 8.002600 3.636341 5.619971 41 H 6.572548 4.511692 2.587933 2.244649 3.715167 42 H 8.874297 4.501551 2.594513 5.984736 6.037929 43 H 7.356555 2.554679 4.505874 5.763236 5.390879 44 H 4.133874 2.331843 6.137819 3.359712 2.076118 45 H 3.536094 3.864925 6.737820 2.713848 2.043652 46 H 4.210899 4.653887 5.519045 2.609289 5.163158 47 H 3.469661 4.388354 6.610955 3.935010 5.954100 48 H 4.613228 3.479310 4.914852 3.342466 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457714 6.418025 0.000000 9 N 9.114815 11.203491 7.625495 0.000000 10 C 1.319910 1.359459 5.741794 9.892433 0.000000 11 C 2.203862 1.320522 5.641897 11.270441 2.087289 12 C 2.435438 3.601309 3.344715 9.965378 3.472421 13 C 3.303310 4.372493 2.957966 9.973666 4.272760 14 C 4.627371 5.866909 2.475135 10.038995 5.723433 15 C 5.746363 6.874851 3.182914 10.375896 6.757499 16 C 4.744592 6.429257 1.302478 8.885832 6.003427 17 C 6.063106 8.059993 2.305038 7.760479 7.381432 18 C 5.260502 7.368910 1.379567 6.862784 6.565651 19 C 8.190514 10.336620 6.483218 1.159634 9.053789 20 C 5.623802 7.852302 2.463276 5.388113 6.850007 21 C 6.506122 8.760113 3.726223 4.831173 7.694506 22 C 7.214836 9.469823 4.871028 3.508439 8.295328 23 C 7.143145 9.352956 5.080210 2.595388 8.126936 24 C 6.345948 8.504615 4.247559 3.510247 7.326795 25 C 5.535477 7.715224 2.868342 4.833076 6.647987 26 C 4.006506 4.281195 4.423660 11.317529 4.601633 27 C 4.350220 4.329996 5.192394 11.495522 4.677933 28 C 5.415382 4.865904 6.543582 12.811295 5.495221 29 C 6.108862 5.333397 7.212174 13.893664 6.176482 30 C 5.870073 5.289953 6.683883 13.756025 6.118665 31 C 4.887238 4.783484 5.352536 12.532879 5.380533 32 H 2.098875 2.150929 6.372574 9.604230 1.080692 33 H 3.231961 2.147883 6.119665 12.209804 3.147005 34 H 3.242355 4.981859 1.940925 8.135419 4.357384 35 H 5.105775 6.107534 3.316845 10.932706 6.143376 36 H 6.933312 8.957756 3.347535 7.717313 8.240870 37 H 6.868915 9.080710 4.065239 5.634846 8.084187 38 H 8.032292 10.272179 5.828225 3.489525 9.082939 39 H 6.610581 8.651861 4.887950 3.492839 7.467515 40 H 5.150315 7.212342 2.524447 5.647084 6.232730 41 H 4.139053 4.397019 4.943524 10.696260 4.476680 42 H 7.045773 6.041408 8.287055 14.896838 6.985891 43 H 6.668379 5.972429 7.441545 14.663976 6.893707 44 H 3.259713 3.972874 4.039773 10.880185 4.124340 45 H 2.514035 4.193959 2.734314 9.117748 3.749465 46 H 5.639147 6.896841 3.003293 9.652993 6.632624 47 H 6.652395 7.873259 3.486030 10.573400 7.727700 48 H 6.077909 6.861592 4.185709 11.333296 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761328 2.550060 1.564037 0.000000 15 C 5.836565 3.921457 2.559728 1.535478 0.000000 16 C 5.440347 2.967216 2.521455 1.506360 2.487618 17 C 7.216858 4.772966 4.810984 3.917132 4.685166 18 C 6.660086 4.353707 4.258089 3.669363 4.360604 19 C 10.315995 8.894096 8.894545 8.911577 9.277904 20 C 7.360482 5.317568 5.263881 4.932119 5.495783 21 C 8.329471 6.337104 6.494168 6.138175 6.787871 22 C 9.198793 7.409534 7.556964 7.334833 7.902977 23 C 9.200986 7.604542 7.592206 7.529709 7.943131 24 C 8.332425 6.780493 6.574032 6.590284 6.879200 25 C 7.369280 5.594488 5.325792 5.230658 5.568226 26 C 3.217590 2.512082 1.526223 2.538034 3.004593 27 C 3.594284 3.566212 2.532648 3.629437 3.683471 28 C 4.229632 4.701106 3.806255 4.779595 4.687577 29 C 4.541561 5.062638 4.350430 5.133934 5.129477 30 C 4.243735 4.382541 3.848958 4.427864 4.662682 31 C 3.587139 3.107759 2.563076 3.125043 3.627834 32 H 3.130627 4.458666 5.201513 6.632113 7.611728 33 H 1.080526 2.857293 3.530634 4.814860 5.834483 34 H 4.346080 2.647228 1.924678 2.497895 3.087375 35 H 4.881462 2.752512 2.166793 1.092306 2.155049 36 H 8.141580 5.731105 5.870012 4.953895 5.685167 37 H 8.568721 6.484838 6.781991 6.303490 7.067955 38 H 10.027161 8.261944 8.513429 8.264613 8.883909 39 H 8.584704 7.244476 6.919443 7.065953 7.216382 40 H 6.835229 5.128241 4.622217 4.608487 4.788870 41 H 3.891027 3.804671 2.724043 3.871314 3.833891 42 H 5.365201 6.107086 5.433259 6.185852 6.097874 43 H 4.904080 5.065642 4.698152 5.102205 5.376017 44 H 2.740759 1.090564 2.189779 2.811719 4.229971 45 H 3.310524 1.090418 2.180629 2.759270 4.195807 46 H 6.011867 4.217497 2.779051 2.168627 1.091927 47 H 6.795798 4.716814 3.511155 2.172376 1.092462 48 H 5.800211 4.242992 2.824060 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735734 6.614319 5.703156 0.000000 20 C 3.596450 2.537601 1.474764 4.228480 0.000000 21 C 4.717104 3.035211 2.503635 3.719976 1.400002 22 C 5.973017 4.411916 3.775579 2.453709 2.420792 23 C 6.316864 5.203213 4.267410 1.435755 2.792726 24 C 5.537979 4.938902 3.764604 2.454496 2.420650 25 C 4.155223 3.756301 2.486662 3.721087 1.399564 26 C 3.866601 6.243141 5.750794 10.267250 6.753476 27 C 4.883228 7.243199 6.559680 10.510787 7.370992 28 C 6.139043 8.536735 7.913693 11.847660 8.752705 29 C 6.585595 8.990662 8.553618 12.890539 9.543802 30 C 5.873352 8.211426 7.955665 12.701658 9.082098 31 C 4.526572 6.845388 6.597950 11.457337 7.748645 32 H 6.796867 7.995142 7.091379 8.860718 7.165837 33 H 5.699452 7.612957 7.191127 11.224648 8.043328 34 H 2.465333 4.208089 3.188210 7.078541 3.782453 35 H 2.119891 4.265966 4.328692 9.791862 5.699088 36 H 3.490294 1.079728 2.208209 6.610727 2.939274 37 H 4.822892 2.753927 2.728915 4.585235 2.160666 38 H 6.860233 5.078122 4.649192 2.674224 3.403875 39 H 6.179571 5.875422 4.633394 2.675616 3.403749 40 H 3.776940 4.022120 2.685671 4.594854 2.150318 41 H 4.905698 7.147534 6.289733 9.754605 6.914155 42 H 7.651005 10.058594 9.631638 13.909743 10.615933 43 H 6.516167 8.768630 8.653596 13.591646 9.855008 44 H 3.360080 5.098179 4.953644 9.792521 6.061721 45 H 2.574939 3.925594 3.505192 8.033368 4.421372 46 H 2.772033 4.808906 4.204779 8.592086 5.104840 47 H 2.698001 4.502239 4.416615 9.465975 5.610575 48 H 3.440250 5.717169 5.413435 10.251430 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425581 1.398891 0.000000 25 C 2.413710 2.788630 2.408001 1.386174 0.000000 26 C 8.008928 9.046828 9.004984 7.912158 6.708787 27 C 8.684981 9.588913 9.348315 8.143229 7.066438 28 C 10.068205 10.972491 10.709557 9.484572 8.431880 29 C 10.821537 11.825487 11.689671 10.520351 9.386256 30 C 10.294518 11.398753 11.425332 10.350077 9.126738 31 C 8.937426 10.065859 10.152124 9.127164 7.871684 32 H 7.919793 8.351790 8.078656 7.333096 6.846576 33 H 9.042426 9.998579 10.057659 9.169769 8.123741 34 H 5.100124 5.985492 5.825302 4.715968 3.535695 35 H 6.793239 8.061646 8.386866 7.535400 6.162831 36 H 2.942329 4.261380 5.271730 5.279893 4.280024 37 H 1.084508 2.133703 3.385939 3.872477 3.401233 38 H 2.147356 1.083905 2.156640 3.407115 3.872505 39 H 3.872199 3.407246 2.156107 1.083987 2.147857 40 H 3.394855 3.872186 3.391295 2.142977 1.083572 41 H 8.246924 9.035956 8.663369 7.405587 6.430565 42 H 11.899690 12.892578 12.728938 11.540079 10.427782 43 H 11.020170 12.176566 12.286713 11.257997 10.001982 44 H 6.998801 8.151601 8.473062 7.720514 6.495903 45 H 5.339576 6.428680 6.726395 6.025617 4.851415 46 H 6.463734 7.450392 7.320611 6.160154 4.928928 47 H 6.816381 7.973014 8.115215 7.141735 5.825912 48 H 7.845059 8.947105 8.939455 7.825692 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442792 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379031 2.720964 2.393794 1.384207 32 H 5.574501 5.511335 6.296765 7.067149 7.117562 33 H 3.037152 3.513550 3.888568 3.882823 3.446273 34 H 3.197242 3.608349 4.992936 5.876645 5.635548 35 H 2.756842 4.038622 4.997270 5.053580 4.097529 36 H 7.296593 8.318244 9.606652 10.029995 9.206153 37 H 8.305447 9.122011 10.490546 11.129247 10.477955 38 H 10.017941 10.604725 11.989062 12.811809 12.339365 39 H 8.140758 8.187739 9.476496 10.605293 10.576438 40 H 5.904433 6.147474 7.491409 8.494924 8.326457 41 H 2.145593 1.081631 2.146358 3.402947 3.867589 42 H 3.907609 3.404262 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377980 2.162603 1.083431 44 H 2.747700 3.986250 4.920860 4.979266 4.051853 45 H 3.461147 4.469740 5.690348 6.120154 5.428714 46 H 3.332337 3.678989 4.773072 5.479264 5.251508 47 H 4.011552 4.744168 5.669393 5.993660 5.429989 48 H 2.669578 3.206066 3.958810 4.274822 3.880793 31 32 33 34 35 31 C 0.000000 32 H 6.419481 0.000000 33 H 2.988469 4.161548 0.000000 34 H 4.435704 4.992918 4.912370 0.000000 35 H 2.821877 7.126037 4.730028 3.499229 0.000000 36 H 7.842625 8.806677 8.543763 5.247739 5.211175 37 H 9.099067 8.376286 9.216716 5.630102 6.805303 38 H 10.992029 9.096484 10.831957 7.005967 8.928817 39 H 9.429554 7.383475 9.446976 5.001394 8.073486 40 H 7.129116 6.497469 7.548157 2.760954 5.623668 41 H 3.366817 5.165728 4.088580 3.167176 4.521379 42 H 3.386801 7.828445 4.644972 6.929808 6.061194 43 H 2.135332 7.911416 3.972734 6.557252 4.570011 44 H 2.816146 5.159379 2.707792 3.629714 2.568562 45 H 4.111731 4.597303 3.801688 2.534809 3.068130 46 H 4.260631 7.379400 6.166131 2.657961 3.061181 47 H 4.436029 8.580409 6.760005 3.902113 2.514653 48 H 3.080696 7.836363 5.637043 3.751642 2.474177 36 37 38 39 40 36 H 0.000000 37 H 2.336828 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290396 4.956416 4.301633 0.000000 40 H 4.745896 4.297047 4.956069 2.473172 0.000000 41 H 8.223258 8.795563 10.074060 7.347554 5.466921 42 H 11.094003 12.212349 13.883337 11.584439 9.516825 43 H 9.714091 11.119697 13.085286 11.536934 9.243438 44 H 5.988553 7.000860 8.948023 8.245518 6.077295 45 H 4.831422 5.443079 7.240845 6.601198 4.560212 46 H 5.819974 6.901551 8.477857 6.381181 4.040669 47 H 5.394390 7.007814 8.907665 7.552447 5.154240 48 H 6.715054 8.126556 9.938010 8.087101 5.700695 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468564 5.976003 4.531983 0.000000 45 H 4.538892 7.175207 6.084288 1.772637 0.000000 46 H 3.518195 6.439754 6.086298 4.761956 4.406870 47 H 4.912607 6.913835 6.011004 4.912794 4.850454 48 H 3.563277 5.176641 4.579737 4.426500 4.754068 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322643 0.0729778 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514502269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089970282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000030 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2735 2591. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3426 1984. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000781 0.000001108 0.000000414 2 9 -0.000000027 0.000001843 0.000001412 3 9 -0.000001228 0.000000323 0.000000030 4 8 -0.000001070 0.000000015 0.000000117 5 7 0.000001830 -0.000000627 -0.000000629 6 7 0.000001092 -0.000001776 0.000001063 7 7 -0.000000153 -0.000001806 -0.000000767 8 7 -0.000000084 -0.000000666 0.000000922 9 7 -0.000000046 -0.000002679 -0.000001777 10 6 0.000001014 -0.000000446 0.000000393 11 6 0.000002066 0.000001257 0.000000467 12 6 0.000000664 0.000000468 0.000000506 13 6 0.000000769 -0.000000371 0.000000292 14 6 -0.000000847 0.000001979 0.000000065 15 6 -0.000001116 0.000001152 0.000000174 16 6 0.000000053 0.000001421 0.000000297 17 6 0.000000926 0.000000424 0.000000098 18 6 -0.000000055 0.000000145 0.000000309 19 6 0.000000073 -0.000002678 -0.000000544 20 6 -0.000000241 -0.000000539 0.000000203 21 6 0.000000469 -0.000000886 -0.000001438 22 6 -0.000000934 -0.000000968 -0.000000016 23 6 -0.000000350 -0.000001564 -0.000001080 24 6 -0.000000044 -0.000001592 -0.000002386 25 6 -0.000001122 -0.000000574 -0.000000637 26 6 -0.000000199 0.000000498 0.000000342 27 6 -0.000000735 0.000000688 -0.000000139 28 6 0.000000102 0.000000393 0.000000032 29 6 -0.000000630 0.000000888 0.000000422 30 6 -0.000000063 0.000001557 0.000000296 31 6 0.000000663 0.000000744 0.000000935 32 1 0.000001605 -0.000002003 -0.000000302 33 1 0.000001271 0.000000031 0.000000870 34 1 -0.000000352 0.000000151 -0.000000981 35 1 -0.000000093 0.000001212 0.000000561 36 1 0.000000313 0.000000734 0.000000120 37 1 0.000000987 -0.000000604 -0.000000084 38 1 0.000000737 -0.000001582 -0.000000591 39 1 -0.000000640 -0.000001902 -0.000001226 40 1 -0.000000713 -0.000000948 -0.000000518 41 1 -0.000000749 -0.000000058 -0.000000480 42 1 -0.000000511 0.000001209 0.000000494 43 1 -0.000000007 0.000001896 0.000001114 44 1 0.000000860 0.000000589 0.000000871 45 1 0.000000728 0.000000038 0.000000423 46 1 -0.000000956 0.000000497 -0.000000237 47 1 -0.000001195 0.000001586 0.000000317 48 1 -0.000001283 0.000001421 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001795 RMS 0.000000297 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= -6.46D-11 DEPred=-1.42D-10 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00323 0.00421 0.00575 0.00762 Eigenvalues --- 0.00853 0.00982 0.01099 0.01514 0.01650 Eigenvalues --- 0.01709 0.01823 0.01894 0.01922 0.01974 Eigenvalues --- 0.02024 0.02065 0.02119 0.02167 0.02178 Eigenvalues --- 0.02224 0.02235 0.02261 0.02271 0.02307 Eigenvalues --- 0.02369 0.02379 0.02701 0.02770 0.02829 Eigenvalues --- 0.03091 0.03406 0.04060 0.04547 0.04806 Eigenvalues --- 0.04947 0.05122 0.05292 0.05477 0.05611 Eigenvalues --- 0.05695 0.06116 0.06293 0.06985 0.07517 Eigenvalues --- 0.08089 0.08738 0.08794 0.09486 0.11963 Eigenvalues --- 0.12220 0.13384 0.14196 0.14351 0.14625 Eigenvalues --- 0.14926 0.15191 0.15467 0.15820 0.15866 Eigenvalues --- 0.15928 0.15983 0.16048 0.17153 0.17363 Eigenvalues --- 0.17914 0.18122 0.19877 0.20491 0.20567 Eigenvalues --- 0.21487 0.21728 0.22290 0.22424 0.22542 Eigenvalues --- 0.22957 0.23053 0.23384 0.24156 0.24367 Eigenvalues --- 0.24847 0.24996 0.26732 0.27103 0.27853 Eigenvalues --- 0.28833 0.29064 0.29542 0.30269 0.31597 Eigenvalues --- 0.31751 0.32658 0.33434 0.33957 0.34402 Eigenvalues --- 0.34629 0.34699 0.34768 0.35069 0.35286 Eigenvalues --- 0.35420 0.35451 0.35485 0.35639 0.35679 Eigenvalues --- 0.35820 0.35939 0.36135 0.36586 0.36906 Eigenvalues --- 0.37470 0.37731 0.38871 0.39031 0.40663 Eigenvalues --- 0.41812 0.42131 0.43119 0.44316 0.44725 Eigenvalues --- 0.45124 0.45925 0.46409 0.47569 0.48044 Eigenvalues --- 0.48193 0.48647 0.49289 0.49674 0.50976 Eigenvalues --- 0.51555 0.52559 0.53505 0.55461 0.59811 Eigenvalues --- 0.61419 0.64077 1.26650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-4.17591437D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04098 0.02058 0.43753 0.02162 0.47929 Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.443605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925955 6.672883 2 9 0 -2.016731 10.808384 2.836417 3 9 0 2.401839 9.484261 -0.008820 4 8 0 1.073546 8.395179 4.459980 5 7 0 1.118800 11.162728 5.088448 6 7 0 2.141136 10.899700 5.933403 7 7 0 2.716625 12.529628 4.474701 8 7 0 -0.509362 7.358213 6.484858 9 7 0 3.786678 4.284849 11.984557 10 6 0 3.070467 11.743885 5.526144 11 6 0 1.482711 12.129604 4.227289 12 6 0 -0.105872 10.394596 5.141455 13 6 0 -0.065423 9.168564 4.188091 14 6 0 -1.363908 8.315543 4.368357 15 6 0 -1.368317 7.099397 3.430987 16 6 0 -1.496643 7.856811 5.797016 17 6 0 -2.208047 7.236934 8.038227 18 6 0 -0.889388 7.009067 7.764265 19 6 0 2.996921 4.748053 11.272885 20 6 0 0.111146 6.432785 8.681739 21 6 0 -0.107155 6.404040 10.064317 22 6 0 0.833375 5.849618 10.917480 23 6 0 2.017880 5.320609 10.392514 24 6 0 2.251804 5.352534 9.013689 25 6 0 1.302032 5.905761 8.169086 26 6 0 0.056819 9.654382 2.746427 27 6 0 1.182316 9.332436 1.990228 28 6 0 1.304651 9.809490 0.695285 29 6 0 0.340832 10.608765 0.103117 30 6 0 -0.787648 10.936446 0.846316 31 6 0 -0.908124 10.458269 2.139709 32 1 0 4.035986 11.799250 6.008433 33 1 0 0.825725 12.505567 3.456214 34 1 0 0.919313 7.960267 5.317113 35 1 0 -2.220491 8.950649 4.131631 36 1 0 -2.756240 7.023419 8.943604 37 1 0 -1.010058 6.833105 10.484825 38 1 0 0.659233 5.832704 11.987171 39 1 0 3.171019 4.943637 8.610110 40 1 0 1.477354 5.927343 7.100010 41 1 0 1.958707 8.715601 2.422266 42 1 0 0.471856 10.964781 -0.911442 43 1 0 -1.573588 11.558397 0.434856 44 1 0 -0.944848 11.045779 4.893645 45 1 0 -0.215948 10.058799 6.173025 46 1 0 -0.485720 6.482544 3.612152 47 1 0 -2.261921 6.493585 3.598124 48 1 0 -1.360939 7.421091 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652293 4.243739 4.787550 0.000000 5 N 5.466611 3.876694 5.517752 2.838370 0.000000 6 N 5.978011 5.185317 6.114037 3.095698 1.352148 7 N 7.655813 5.296349 5.429117 4.448999 2.190467 8 N 2.553427 5.242801 7.427181 2.771466 4.367517 9 N 9.349801 12.646127 13.145066 8.993062 10.098471 10 C 7.255495 5.830041 6.015713 4.042058 2.082865 11 C 6.608517 3.990769 5.078116 3.763973 1.344945 12 C 4.094851 3.022549 5.800230 2.419318 1.446603 13 C 4.035062 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997878 5.891217 2.440475 3.845625 15 C 3.718691 3.811894 5.633287 2.949673 5.044163 16 C 1.734157 4.212769 7.180146 2.946757 4.274541 17 C 1.718465 6.312740 9.542352 4.991416 5.931354 18 C 2.540034 6.323717 8.796568 4.085672 5.333452 19 C 8.192887 11.534223 12.250006 7.963452 9.106187 20 C 3.986614 7.605361 9.491291 4.753994 6.024904 21 C 4.705210 8.676823 10.828246 6.063603 6.993379 22 C 6.079428 9.900305 11.621305 6.945276 7.892288 23 C 6.761656 10.172923 11.210316 6.748311 7.941776 24 C 6.292602 9.281453 9.924684 5.601986 7.102786 25 C 4.975587 7.967890 8.994076 4.472905 6.095868 26 C 5.262922 2.374748 3.622078 2.357029 2.981270 27 C 6.428713 3.623307 2.346590 2.643853 3.599023 28 C 7.598587 4.076004 1.343637 4.028227 4.600616 29 C 7.839992 3.615090 2.350487 4.941568 5.075986 30 C 6.918818 2.342551 3.607344 4.793813 4.656332 31 C 5.594982 1.355356 4.064570 3.683343 3.646882 32 H 8.051902 6.904990 6.651086 4.770897 3.124341 33 H 6.774437 3.368105 4.859927 4.238425 2.133846 34 H 4.139540 4.783929 5.734632 0.973454 3.216806 35 H 2.846544 2.273825 6.228484 3.356641 4.118210 36 H 2.454835 7.222919 10.621084 6.054078 6.856532 37 H 4.433100 8.678386 11.348404 6.563554 7.238685 38 H 6.778873 10.754277 12.659951 7.962194 8.729991 39 H 7.115260 9.728491 9.772148 5.791038 7.435778 40 H 4.914252 7.362840 8.002612 3.636349 5.619982 41 H 6.572550 4.511692 2.587931 2.244651 3.715157 42 H 8.874294 4.501552 2.594514 5.984736 6.037913 43 H 7.356549 2.554679 4.505875 5.763235 5.390865 44 H 4.133865 2.331840 6.137819 3.359711 2.076118 45 H 3.536102 3.864926 6.737812 2.713843 2.043653 46 H 4.210909 4.653885 5.519034 2.609271 5.163143 47 H 3.469653 4.388372 6.610964 3.934997 5.954094 48 H 4.613219 3.479315 4.914870 3.342470 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457731 6.418041 0.000000 9 N 9.114852 11.203541 7.625498 0.000000 10 C 1.319911 1.359459 5.741814 9.892486 0.000000 11 C 2.203864 1.320521 5.641910 11.270478 2.087289 12 C 2.435438 3.601307 3.344720 9.965390 3.472420 13 C 3.303308 4.372492 2.957971 9.973678 4.272759 14 C 4.627372 5.866905 2.475138 10.039001 5.723433 15 C 5.746359 6.874845 3.182910 10.375896 6.757496 16 C 4.744598 6.429258 1.302479 8.885835 6.003434 17 C 6.063128 8.060007 2.305037 7.760480 7.381455 18 C 5.260528 7.368931 1.379567 6.862786 6.565679 19 C 8.190555 10.336671 6.483221 1.159634 9.053845 20 C 5.623837 7.852336 2.463277 5.388114 6.850047 21 C 6.506168 8.760158 3.726224 4.831173 7.694559 22 C 7.214886 9.469876 4.871031 3.508440 8.295388 23 C 7.143187 9.353005 5.080212 2.595389 8.126990 24 C 6.345980 8.504654 4.247561 3.510249 7.326838 25 C 5.535504 7.715256 2.868343 4.833078 6.648023 26 C 4.006495 4.281184 4.423665 11.317543 4.601622 27 C 4.350204 4.329982 5.192400 11.495541 4.677917 28 C 5.415361 4.865881 6.543588 12.811315 5.495197 29 C 6.108843 5.333371 7.212180 13.893682 6.176458 30 C 5.870057 5.289927 6.683887 13.756039 6.118644 31 C 4.887225 4.783464 5.352540 12.532890 5.380515 32 H 2.098875 2.150930 6.372595 9.604293 1.080692 33 H 3.231962 2.147882 6.119672 12.209835 3.147005 34 H 3.242365 4.981872 1.940929 8.135434 4.357399 35 H 5.105778 6.107528 3.316849 10.932713 6.143376 36 H 6.933336 8.957772 3.347534 7.717315 8.240895 37 H 6.868964 9.080756 4.065240 5.634845 8.084242 38 H 8.032347 10.272237 5.828228 3.489524 9.083005 39 H 6.610605 8.651898 4.887952 3.492840 7.467552 40 H 5.150331 7.212365 2.524448 5.647085 6.232755 41 H 4.139039 4.397013 4.943532 10.696282 4.476670 42 H 7.045753 6.041380 8.287060 14.896857 6.985864 43 H 6.668363 5.972400 7.441548 14.663988 6.893683 44 H 3.259714 3.972871 4.039771 10.880191 4.124338 45 H 2.514036 4.193957 2.734318 9.117753 3.749465 46 H 5.639134 6.896827 3.003297 9.653001 6.632612 47 H 6.652390 7.873254 3.486012 10.573379 7.727696 48 H 6.077911 6.861593 4.185711 11.333305 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967213 2.521454 1.506361 2.487617 17 C 7.216867 4.772971 4.810986 3.917131 4.685160 18 C 6.660102 4.353714 4.258095 3.669365 4.360600 19 C 10.316034 8.894110 8.894559 8.911584 9.277903 20 C 7.360508 5.317579 5.263891 4.932123 5.495779 21 C 8.329505 6.337121 6.494180 6.138178 6.787865 22 C 9.198832 7.409552 7.556978 7.334838 7.902972 23 C 9.201023 7.604556 7.592218 7.529714 7.943128 24 C 8.332456 6.780503 6.574042 6.590289 6.879198 25 C 7.369304 5.594496 5.325800 5.230663 5.568224 26 C 3.217584 2.512080 1.526222 2.538033 3.004593 27 C 3.594277 3.566209 2.532647 3.629438 3.683473 28 C 4.229620 4.701101 3.806255 4.779596 4.687582 29 C 4.541545 5.062635 4.350429 5.133934 5.129481 30 C 4.243717 4.382538 3.848957 4.427864 4.662686 31 C 3.587122 3.107756 2.563075 3.125042 3.627837 32 H 3.130626 4.458665 5.201510 6.632113 7.611723 33 H 1.080525 2.857291 3.530633 4.814851 5.834477 34 H 4.346092 2.647229 1.924676 2.497891 3.087364 35 H 4.881456 2.752515 2.166793 1.092306 2.155049 36 H 8.141588 5.731109 5.870013 4.953893 5.685161 37 H 8.568755 6.484857 6.782004 6.303493 7.067949 38 H 10.027205 8.261965 8.513445 8.264619 8.883904 39 H 8.584733 7.244483 6.919453 7.065960 7.216383 40 H 6.835247 5.128244 4.622223 4.608492 4.788870 41 H 3.891027 3.804668 2.724043 3.871316 3.833891 42 H 5.365184 6.107082 5.433258 6.185852 6.097878 43 H 4.904058 5.065639 4.698152 5.102204 5.376022 44 H 2.740757 1.090564 2.189779 2.811713 4.229968 45 H 3.310523 1.090418 2.180628 2.759272 4.195806 46 H 6.011855 4.217487 2.779039 2.168627 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800213 4.242995 2.824064 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155225 3.756301 2.486662 3.721089 1.399563 26 C 3.866600 6.243141 5.750799 10.267266 6.753485 27 C 4.883229 7.243202 6.559687 10.510808 7.371004 28 C 6.139044 8.536737 7.913700 11.847681 8.752716 29 C 6.585595 8.990662 8.553623 12.890558 9.543811 30 C 5.873352 8.211425 7.955669 12.701673 9.082106 31 C 4.526571 6.845386 6.597953 11.457350 7.748652 32 H 6.796875 7.995169 7.091411 8.860784 7.165883 33 H 5.699445 7.612956 7.191135 11.224681 8.043346 34 H 2.465330 4.208093 3.188218 7.078558 3.782465 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633396 2.675618 3.403750 40 H 3.776943 4.022121 2.685671 4.594856 2.150317 41 H 4.905701 7.147538 6.289742 9.754628 6.914169 42 H 7.651005 10.058593 9.631643 13.909762 10.615942 43 H 6.516166 8.768627 8.653598 13.591659 9.855014 44 H 3.360071 5.098173 4.953643 9.792528 6.061724 45 H 2.574940 3.925603 3.505200 8.033376 4.421382 46 H 2.772040 4.808914 4.204785 8.592094 5.104845 47 H 2.697993 4.502220 4.416594 9.465953 5.610552 48 H 3.440249 5.717161 5.413433 10.251438 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046843 9.004998 7.912169 6.708796 27 C 8.684995 9.588931 9.348333 8.143244 7.066451 28 C 10.068219 10.972509 10.709575 9.484587 8.431893 29 C 10.821548 11.825503 11.689687 10.520365 9.386268 30 C 10.294528 11.398766 11.425345 10.350088 9.126748 31 C 8.937435 10.065871 10.152135 9.127173 7.871691 32 H 7.919855 8.351860 8.078719 7.333145 6.846616 33 H 9.042451 9.998609 10.057689 9.169793 8.123760 34 H 5.100139 5.985510 5.825319 4.715981 3.535707 35 H 6.793244 8.061652 8.386872 7.535406 6.162836 36 H 2.942326 4.261377 5.271729 5.279894 4.280025 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246941 9.035977 8.663390 7.405605 6.430581 42 H 11.899701 12.892594 12.728955 11.540094 10.427793 43 H 11.020178 12.176576 12.286724 11.258007 10.001990 44 H 6.998809 8.151611 8.473069 7.720518 6.495905 45 H 5.339593 6.428696 6.726405 6.025620 4.851418 46 H 6.463738 7.450398 7.320616 6.160160 4.928934 47 H 6.816354 7.972987 8.115190 7.141713 5.825891 48 H 7.845058 8.947106 8.939461 7.825700 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574487 5.511314 6.296735 7.067119 7.117536 33 H 3.037148 3.513549 3.888563 3.882813 3.446255 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756841 4.038621 4.997270 5.053578 4.097527 36 H 7.296592 8.318246 9.606653 10.029994 9.206150 37 H 8.305458 9.122025 10.490560 11.129258 10.477964 38 H 10.017957 10.604745 11.989082 12.811826 12.339380 39 H 8.140770 8.187755 9.476514 10.605309 10.576451 40 H 5.904441 6.147485 7.491421 8.494934 8.326466 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920861 4.979268 4.051855 45 H 3.461145 4.469735 5.690343 6.120151 5.428713 46 H 3.332323 3.678975 4.773060 5.479253 5.251500 47 H 4.011556 4.744173 5.669404 5.993673 5.430004 48 H 2.669586 3.206080 3.958826 4.274833 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435701 4.992932 4.912378 0.000000 35 H 2.821876 7.126038 4.730017 3.499227 0.000000 36 H 7.842622 8.806709 8.543761 5.247743 5.211172 37 H 9.099076 8.376350 9.216740 5.630117 6.805308 38 H 10.992042 9.096562 10.831992 7.005986 8.928824 39 H 9.429564 7.383517 9.447001 5.001406 8.073493 40 H 7.129123 6.497495 7.548172 2.760962 5.623673 41 H 3.366816 5.165711 4.088586 3.167176 4.521379 42 H 3.386801 7.828412 4.644961 6.929807 6.061192 43 H 2.135332 7.911390 3.972711 6.557250 4.570008 44 H 2.816147 5.159377 2.707787 3.629712 2.568560 45 H 4.111730 4.597303 3.801686 2.534806 3.068139 46 H 4.260622 7.379387 6.166117 2.657945 3.061181 47 H 4.436042 8.580403 6.760002 3.902093 2.514659 48 H 3.080703 7.836365 5.637042 3.751642 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336822 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290399 4.956415 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795579 10.074082 7.347573 5.466934 42 H 11.094001 12.212360 13.883355 11.584456 9.516836 43 H 9.714086 11.119704 13.085298 11.536946 9.243445 44 H 5.988547 7.000870 8.948036 8.245521 6.077294 45 H 4.831431 5.443100 7.240864 6.601198 4.560208 46 H 5.819982 6.901555 8.477863 6.381188 4.040676 47 H 5.394370 7.007788 8.907638 7.552429 5.154223 48 H 6.715044 8.126552 9.938011 8.087113 5.700705 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976006 4.531985 0.000000 45 H 4.538886 7.175204 6.084288 1.772636 0.000000 46 H 3.518180 6.439744 6.086291 4.761947 4.406863 47 H 4.912606 6.913850 6.011022 4.912793 4.850451 48 H 3.563290 5.176652 4.579743 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509994182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085462039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000012 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2709 2643. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000001120 0.000000698 2 9 0.000000327 0.000001542 0.000001021 3 9 -0.000000942 0.000000207 -0.000000304 4 8 -0.000000291 -0.000000114 -0.000000177 5 7 0.000001073 -0.000000177 0.000000284 6 7 0.000001109 -0.000000774 0.000000108 7 7 0.000001391 -0.000000884 0.000000185 8 7 -0.000000191 0.000000174 0.000000026 9 7 -0.000000190 -0.000002829 -0.000001671 10 6 0.000001436 -0.000001237 0.000000045 11 6 0.000001264 -0.000000244 0.000000446 12 6 0.000000703 0.000000213 0.000000466 13 6 -0.000000007 0.000000397 0.000000249 14 6 -0.000000380 0.000000955 0.000000355 15 6 -0.000001090 0.000001165 0.000000156 16 6 -0.000000203 0.000000656 0.000000258 17 6 0.000000073 0.000000624 0.000000373 18 6 -0.000000097 0.000000039 -0.000000044 19 6 -0.000000265 -0.000002224 -0.000001478 20 6 -0.000000140 -0.000000582 -0.000000336 21 6 0.000000206 -0.000000675 -0.000000365 22 6 0.000000281 -0.000001278 -0.000000655 23 6 -0.000000156 -0.000001689 -0.000000990 24 6 -0.000000490 -0.000001538 -0.000001092 25 6 -0.000000459 -0.000001014 -0.000000753 26 6 -0.000000197 0.000000671 0.000000330 27 6 -0.000000455 0.000000318 -0.000000117 28 6 -0.000000610 0.000000518 0.000000050 29 6 -0.000000412 0.000001102 0.000000421 30 6 -0.000000063 0.000001411 0.000000698 31 6 -0.000000026 0.000001191 0.000000728 32 1 0.000001522 -0.000001661 -0.000000224 33 1 0.000001222 0.000000171 0.000000664 34 1 -0.000000270 -0.000000200 -0.000000288 35 1 -0.000000151 0.000001349 0.000000706 36 1 0.000000224 0.000000624 0.000000431 37 1 0.000000518 -0.000000419 -0.000000013 38 1 0.000000458 -0.000001408 -0.000000619 39 1 -0.000000782 -0.000001871 -0.000001410 40 1 -0.000000722 -0.000000849 -0.000000809 41 1 -0.000000650 -0.000000090 -0.000000346 42 1 -0.000000513 0.000001218 0.000000473 43 1 0.000000068 0.000001826 0.000001077 44 1 0.000000912 0.000000660 0.000000802 45 1 0.000000818 0.000000094 0.000000444 46 1 -0.000001313 0.000000692 -0.000000205 47 1 -0.000001339 0.000001478 0.000000214 48 1 -0.000001201 0.000001342 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000324 RMS 0.000000070 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= -5.91D-11 DEPred=-5.44D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00013 0.00126 0.00208 0.00254 0.00333 Eigenvalues --- 0.00615 0.00736 0.00924 0.01107 0.01327 Eigenvalues --- 0.01481 0.01709 0.01725 0.01830 0.01894 Eigenvalues --- 0.01905 0.01946 0.02033 0.02094 0.02142 Eigenvalues --- 0.02168 0.02188 0.02223 0.02253 0.02265 Eigenvalues --- 0.02343 0.02401 0.02509 0.02682 0.02707 Eigenvalues --- 0.02984 0.03200 0.03461 0.04188 0.04282 Eigenvalues --- 0.04702 0.04749 0.04967 0.05265 0.05398 Eigenvalues --- 0.05566 0.05917 0.06111 0.06264 0.06967 Eigenvalues --- 0.07691 0.08403 0.08703 0.09469 0.10715 Eigenvalues --- 0.11198 0.12451 0.12796 0.13564 0.14508 Eigenvalues --- 0.14694 0.14864 0.15205 0.15692 0.15740 Eigenvalues --- 0.15826 0.15911 0.15963 0.16172 0.16579 Eigenvalues --- 0.17037 0.17571 0.18904 0.19176 0.20237 Eigenvalues --- 0.20794 0.21724 0.21765 0.21861 0.22395 Eigenvalues --- 0.22502 0.22791 0.23099 0.23496 0.24595 Eigenvalues --- 0.24713 0.25695 0.26181 0.27148 0.27448 Eigenvalues --- 0.27856 0.28341 0.29014 0.29770 0.30292 Eigenvalues --- 0.31263 0.32501 0.32913 0.33479 0.33926 Eigenvalues --- 0.33995 0.34337 0.34488 0.34772 0.34877 Eigenvalues --- 0.35042 0.35302 0.35502 0.35531 0.35573 Eigenvalues --- 0.35661 0.35756 0.35952 0.36074 0.36388 Eigenvalues --- 0.36927 0.37205 0.38254 0.39331 0.40106 Eigenvalues --- 0.41424 0.42188 0.42599 0.45029 0.45298 Eigenvalues --- 0.45488 0.45763 0.46325 0.47077 0.47200 Eigenvalues --- 0.47852 0.48258 0.49398 0.50457 0.50887 Eigenvalues --- 0.52598 0.52980 0.53540 0.55419 0.59328 Eigenvalues --- 0.62055 0.66432 1.25987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-2.60888056D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.15408 0.21850 0.00434 -0.36811 -0.00882 Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.137508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991771 7.925899 6.672865 2 9 0 -2.016730 10.808386 2.836438 3 9 0 2.401825 9.484273 -0.008825 4 8 0 1.073541 8.395165 4.459967 5 7 0 1.118813 11.162714 5.088434 6 7 0 2.141155 10.899681 5.933375 7 7 0 2.716624 12.529631 4.474686 8 7 0 -0.509356 7.358219 6.484858 9 7 0 3.786677 4.284891 11.984591 10 6 0 3.070476 11.743879 5.526122 11 6 0 1.482710 12.129598 4.227278 12 6 0 -0.105861 10.394589 5.141455 13 6 0 -0.065425 9.168558 4.188089 14 6 0 -1.363909 8.315536 4.368352 15 6 0 -1.368318 7.099394 3.430972 16 6 0 -1.496642 7.856799 5.797013 17 6 0 -2.208055 7.236875 8.038209 18 6 0 -0.889386 7.009049 7.764258 19 6 0 2.996917 4.748080 11.272912 20 6 0 0.111148 6.432780 8.681742 21 6 0 -0.107145 6.404074 10.064324 22 6 0 0.833382 5.849659 10.917494 23 6 0 2.017875 5.320618 10.392532 24 6 0 2.251791 5.352504 9.013705 25 6 0 1.302024 5.905727 8.169095 26 6 0 0.056815 9.654382 2.746430 27 6 0 1.182307 9.332442 1.990225 28 6 0 1.304643 9.809511 0.695288 29 6 0 0.340831 10.608802 0.103133 30 6 0 -0.787647 10.936478 0.846338 31 6 0 -0.908124 10.458280 2.139722 32 1 0 4.035999 11.799244 6.008405 33 1 0 0.825715 12.505564 3.456212 34 1 0 0.919316 7.960256 5.317104 35 1 0 -2.220492 8.950641 4.131629 36 1 0 -2.756250 7.023342 8.943582 37 1 0 -1.010037 6.833169 10.484825 38 1 0 0.659246 5.832775 11.987186 39 1 0 3.171001 4.943592 8.610131 40 1 0 1.477341 5.927286 7.100018 41 1 0 1.958694 8.715594 2.422250 42 1 0 0.471858 10.964835 -0.911420 43 1 0 -1.573582 11.558442 0.434889 44 1 0 -0.944833 11.045782 4.893654 45 1 0 -0.215934 10.058791 6.173021 46 1 0 -0.485737 6.482525 3.612153 47 1 0 -2.261938 6.493598 3.598085 48 1 0 -1.360912 7.421097 2.387159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896693 0.000000 3 F 8.727221 5.419633 0.000000 4 O 4.652300 4.243731 4.787546 0.000000 5 N 5.466653 3.876681 5.517729 2.838370 0.000000 6 N 5.978057 5.185303 6.114006 3.095696 1.352145 7 N 7.655855 5.296337 5.429104 4.449017 2.190468 8 N 2.553427 5.242785 7.427180 2.771462 4.367507 9 N 9.349798 12.646114 13.145091 8.993076 10.098462 10 C 7.255539 5.830027 6.015692 4.042069 2.082862 11 C 6.608553 3.990754 5.078098 3.763981 1.344945 12 C 4.094890 3.022540 5.800220 2.419320 1.446601 13 C 4.035073 2.885063 4.878636 1.403317 2.487911 14 C 2.848251 2.997872 5.891212 2.440471 3.845628 15 C 3.718680 3.811893 5.633279 2.949667 5.044162 16 C 1.734158 4.212761 7.180144 2.946756 4.274549 17 C 1.718467 6.312742 9.542355 4.991424 5.931394 18 C 2.540035 6.323707 8.796568 4.085674 5.333463 19 C 8.192884 11.534212 12.250031 7.963468 9.106184 20 C 3.986615 7.605352 9.491300 4.754003 6.024910 21 C 4.705211 8.676797 10.828245 6.063603 6.993362 22 C 6.079428 9.900281 11.621311 6.945281 7.892273 23 C 6.761654 10.172914 11.210338 6.748328 7.941780 24 C 6.292602 9.281462 9.924721 5.602016 7.102812 25 C 4.975588 7.967899 8.994105 4.472933 6.095896 26 C 5.262929 2.374745 3.622076 2.357026 2.981256 27 C 6.428717 3.623302 2.346589 2.643850 3.599003 28 C 7.598592 4.076002 1.343638 4.028225 4.600589 29 C 7.839999 3.615090 2.350488 4.941564 5.075953 30 C 6.918827 2.342552 3.607345 4.793810 4.656302 31 C 5.594991 1.355357 4.064567 3.683338 3.646862 32 H 8.051948 6.904977 6.651065 4.770908 3.124339 33 H 6.774466 3.368090 4.859917 4.238433 2.133846 34 H 4.139550 4.783922 5.734630 0.973455 3.216804 35 H 2.846550 2.273819 6.228478 3.356637 4.118215 36 H 2.454839 7.222925 10.621088 6.054089 6.856579 37 H 4.433099 8.678341 11.348385 6.563539 7.238646 38 H 6.778872 10.754243 12.659949 7.962192 8.729962 39 H 7.115260 9.728509 9.772197 5.791076 7.435813 40 H 4.914253 7.362865 8.002654 3.636392 5.620029 41 H 6.572553 4.511687 2.587925 2.244652 3.715150 42 H 8.874302 4.501554 2.594516 5.984733 6.037876 43 H 7.356560 2.554682 4.505876 5.763232 5.390832 44 H 4.133910 2.331836 6.137812 3.359715 2.076113 45 H 3.536148 3.864912 6.737800 2.713843 2.043655 46 H 4.210878 4.653895 5.519057 2.609278 5.163154 47 H 3.469641 4.388351 6.610948 3.935000 5.954096 48 H 4.613220 3.479320 4.914837 3.342440 5.238856 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457724 6.418041 0.000000 9 N 9.114845 11.203545 7.625504 0.000000 10 C 1.319910 1.359461 5.741811 9.892486 0.000000 11 C 2.203864 1.320523 5.641902 11.270475 2.087289 12 C 2.435434 3.601307 3.344710 9.965379 3.472416 13 C 3.303303 4.372500 2.957963 9.973681 4.272762 14 C 4.627374 5.866913 2.475139 10.039010 5.723439 15 C 5.746357 6.874851 3.182927 10.375924 6.757499 16 C 4.744608 6.429271 1.302477 8.885838 6.003445 17 C 6.063176 8.060052 2.305038 7.760473 7.381502 18 C 5.260545 7.368949 1.379567 6.862785 6.565697 19 C 8.190555 10.336682 6.483228 1.159634 9.053851 20 C 5.623848 7.852352 2.463283 5.388111 6.850062 21 C 6.506157 8.760148 3.726224 4.831171 7.694549 22 C 7.214876 9.469868 4.871033 3.508440 8.295379 23 C 7.143195 9.353022 5.080220 2.595389 8.127005 24 C 6.346011 8.504700 4.247575 3.510247 7.326880 25 C 5.535536 7.715300 2.868359 4.833076 6.648064 26 C 4.006478 4.281181 4.423659 11.317549 4.601613 27 C 4.350180 4.329976 5.192398 11.495558 4.677903 28 C 5.415329 4.865860 6.543588 12.811334 5.495171 29 C 6.108805 5.333334 7.212178 13.893694 6.176421 30 C 5.870024 5.289892 6.683883 13.756043 6.118610 31 C 4.887202 4.783446 5.352532 12.532890 5.380496 32 H 2.098875 2.150932 6.372595 9.604293 1.080693 33 H 3.231962 2.147884 6.119663 12.209832 3.147005 34 H 3.242361 4.981885 1.940928 8.135444 4.357406 35 H 5.105782 6.107534 3.316848 10.932717 6.143382 36 H 6.933392 8.957824 3.347536 7.717301 8.240949 37 H 6.868932 9.080719 4.065230 5.634845 8.084207 38 H 8.032324 10.272213 5.828227 3.489524 9.082981 39 H 6.610644 8.651957 4.887969 3.492838 7.467605 40 H 5.150381 7.212431 2.524472 5.647083 6.232816 41 H 4.139026 4.397026 4.943533 10.696308 4.476673 42 H 7.045709 6.041333 8.287061 14.896871 6.985819 43 H 6.668327 5.972356 7.441544 14.663987 6.893643 44 H 3.259707 3.972860 4.039763 10.880175 4.124326 45 H 2.514040 4.193959 2.734305 9.117738 3.749466 46 H 5.639141 6.896853 3.003304 9.653022 6.632630 47 H 6.652397 7.873259 3.486053 10.573439 7.727705 48 H 6.077884 6.861573 4.185718 11.333320 6.940946 11 12 13 14 15 11 C 0.000000 12 C 2.523794 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761325 2.550066 1.564034 0.000000 15 C 5.836559 3.921462 2.559726 1.535481 0.000000 16 C 5.440352 2.967223 2.521454 1.506363 2.487625 17 C 7.216903 4.773003 4.810996 3.917134 4.685156 18 C 6.660112 4.353721 4.258094 3.669367 4.360608 19 C 10.316036 8.894103 8.894564 8.911594 9.277930 20 C 7.360515 5.317581 5.263894 4.932130 5.495797 21 C 8.329489 6.337101 6.494170 6.138179 6.787885 22 C 9.198818 7.409534 7.556972 7.334841 7.902995 23 C 9.201031 7.604554 7.592225 7.529724 7.943152 24 C 8.332490 6.780521 6.574065 6.590308 6.879224 25 C 7.369338 5.594518 5.325822 5.230681 5.568247 26 C 3.217574 2.512074 1.526221 2.538030 3.004591 27 C 3.594264 3.566200 2.532647 3.629435 3.683469 28 C 4.229594 4.701089 3.806254 4.779595 4.687582 29 C 4.541506 5.062619 4.350427 5.133936 5.129488 30 C 4.243679 4.382522 3.848954 4.427866 4.662695 31 C 3.587099 3.107746 2.563072 3.125042 3.627840 32 H 3.130628 4.458662 5.201513 6.632119 7.611728 33 H 1.080525 2.857288 3.530635 4.814851 5.834475 34 H 4.346096 2.647229 1.924677 2.497894 3.087369 35 H 4.881457 2.752526 2.166792 1.092305 2.155049 36 H 8.141631 5.731146 5.870025 4.953899 5.685157 37 H 8.568713 6.484817 6.781977 6.303482 7.067962 38 H 10.027176 8.261935 8.513431 8.264617 8.883926 39 H 8.584779 7.244509 6.919483 7.065983 7.216411 40 H 6.835302 5.128284 4.622261 4.608518 4.788895 41 H 3.891030 3.804667 2.724046 3.871311 3.833880 42 H 5.365138 6.107064 5.433257 6.185856 6.097889 43 H 4.904014 5.065621 4.698148 5.102209 5.376036 44 H 2.740745 1.090564 2.189783 2.811728 4.229983 45 H 3.310521 1.090415 2.180624 2.759278 4.195814 46 H 6.011872 4.217502 2.779053 2.168629 1.091926 47 H 6.795791 4.716820 3.511151 2.172377 1.092461 48 H 5.800190 4.242988 2.824049 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226543 1.365958 0.000000 19 C 7.735741 6.614313 5.703156 0.000000 20 C 3.596455 2.537598 1.474766 4.228479 0.000000 21 C 4.717103 3.035213 2.503637 3.719973 1.400003 22 C 5.973018 4.411914 3.775581 2.453708 2.420792 23 C 6.316870 5.203206 4.267410 1.435755 2.792725 24 C 5.537992 4.938894 3.764606 2.454497 2.420650 25 C 4.155236 3.756293 2.486662 3.721088 1.399563 26 C 3.866600 6.243148 5.750798 10.267273 6.753489 27 C 4.883228 7.243207 6.559688 10.510826 7.371012 28 C 6.139045 8.536743 7.913702 11.847701 8.752725 29 C 6.585597 8.990669 8.553624 12.890571 9.543817 30 C 5.873353 8.211432 7.955668 12.701679 9.082108 31 C 4.526570 6.845394 6.597950 11.457351 7.748652 32 H 6.796888 7.995219 7.091431 8.860792 7.165900 33 H 5.699448 7.612985 7.191141 11.224682 8.043350 34 H 2.465334 4.208104 3.188222 7.078570 3.782474 35 H 2.119895 4.265972 4.328696 9.791874 5.699097 36 H 3.490295 1.079729 2.208210 6.610712 2.939267 37 H 4.822882 2.753935 2.728915 4.585232 2.160665 38 H 6.860231 5.078123 4.649194 2.674220 3.403876 39 H 6.179588 5.875414 4.633396 2.675619 3.403749 40 H 3.776959 4.022110 2.685670 4.594854 2.150317 41 H 4.905701 7.147545 6.289746 9.754655 6.914182 42 H 7.651010 10.058602 9.631646 13.909778 10.615950 43 H 6.516169 8.768636 8.653597 13.591661 9.855015 44 H 3.360084 5.098208 4.953650 9.792516 6.061724 45 H 2.574950 3.925644 3.505209 8.033365 4.421382 46 H 2.772034 4.808887 4.204775 8.592114 5.104849 47 H 2.698013 4.502228 4.416626 9.466011 5.610598 48 H 3.440256 5.717162 5.413438 10.251453 6.539534 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788222 2.425585 1.398891 0.000000 25 C 2.413711 2.788632 2.408001 1.386175 0.000000 26 C 8.008930 9.046837 9.005007 7.912194 6.708819 27 C 8.684992 9.588934 9.348351 8.143278 7.066480 28 C 10.068216 10.972511 10.709594 9.484623 8.431923 29 C 10.821540 11.825500 11.689700 10.520396 9.386295 30 C 10.294515 11.398756 11.425351 10.350113 9.126771 31 C 8.937420 10.065859 10.152139 9.127194 7.871711 32 H 7.919848 8.351854 8.078737 7.333190 6.846659 33 H 9.042431 9.998593 10.057695 9.169825 8.123791 34 H 5.100139 5.985513 5.825332 4.716007 3.535733 35 H 6.793240 8.061650 8.386878 7.535422 6.162852 36 H 2.942331 4.261374 5.271716 5.279876 4.280009 37 H 1.084508 2.133702 3.385938 3.872478 3.401232 38 H 2.147356 1.083905 2.156641 3.407117 3.872507 39 H 3.872199 3.407249 2.156108 1.083987 2.147858 40 H 3.394854 3.872187 3.391294 2.142976 1.083571 41 H 8.246946 9.035988 8.663415 7.405644 6.430614 42 H 11.899695 12.892592 12.728970 11.540127 10.427823 43 H 11.020162 12.176563 12.286727 11.258030 10.002011 44 H 6.998785 8.151587 8.473063 7.720534 6.495925 45 H 5.339572 6.428676 6.726400 6.025636 4.851437 46 H 6.463745 7.450410 7.320631 6.160177 4.928946 47 H 6.816406 7.973042 8.115244 7.141764 5.825937 48 H 7.845070 8.947120 8.939474 7.825715 6.543573 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824641 2.428640 1.385080 0.000000 30 C 2.442792 2.786060 2.381292 1.390391 0.000000 31 C 1.394796 2.379026 2.720962 2.393792 1.384207 32 H 5.574479 5.511301 6.296710 7.067083 7.117504 33 H 3.037143 3.513542 3.888544 3.882777 3.446216 34 H 3.197239 3.608349 4.992935 5.876643 5.635545 35 H 2.756838 4.038616 4.997267 5.053578 4.097527 36 H 7.296602 8.318253 9.606661 10.030003 9.206160 37 H 8.305431 9.122004 10.490538 11.129230 10.477931 38 H 10.017943 10.604739 11.989075 12.811812 12.339359 39 H 8.140804 8.187800 9.476561 10.605352 10.576486 40 H 5.904479 6.147529 7.491466 8.494977 8.326505 41 H 2.145591 1.081630 2.146354 3.402943 3.867585 42 H 3.907609 3.404260 2.147048 1.083165 2.162608 43 H 3.409818 3.868988 3.377980 2.162604 1.083431 44 H 2.747702 3.986246 4.920853 4.979255 4.051842 45 H 3.461137 4.469725 5.690330 6.120134 5.428696 46 H 3.332344 3.679001 4.773091 5.479288 5.251531 47 H 4.011544 4.744162 5.669392 5.993663 5.429993 48 H 2.669566 3.206050 3.958804 4.274829 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419443 0.000000 33 H 2.988430 4.161550 0.000000 34 H 4.435699 4.992939 4.912383 0.000000 35 H 2.821875 7.126044 4.730015 3.499230 0.000000 36 H 7.842632 8.806767 8.543797 5.247755 5.211181 37 H 9.099042 8.376319 9.216694 5.630104 6.805291 38 H 10.992020 9.096540 10.831960 7.005984 8.928816 39 H 9.429594 7.383574 9.447046 5.001437 8.073514 40 H 7.129158 6.497556 7.548224 2.761004 5.623698 41 H 3.366813 5.165714 4.088593 3.167179 4.521374 42 H 3.386800 7.828366 4.644918 6.929807 6.061194 43 H 2.135332 7.911350 3.972664 6.557249 4.570011 44 H 2.816141 5.159367 2.707775 3.629715 2.568580 45 H 4.111717 4.597305 3.801682 2.534804 3.068148 46 H 4.260645 7.379405 6.166135 2.657955 3.061181 47 H 4.436027 8.580416 6.759990 3.902114 2.514646 48 H 3.080702 7.836340 5.637021 3.751627 2.474178 36 37 38 39 40 36 H 0.000000 37 H 2.336847 0.000000 38 H 4.727217 2.458533 0.000000 39 H 6.290378 4.956416 4.301635 0.000000 40 H 4.745878 4.297045 4.956070 2.473172 0.000000 41 H 8.223271 8.795567 10.074086 7.347623 5.466980 42 H 11.094012 12.212333 13.883342 11.584502 9.516881 43 H 9.714098 11.119667 13.085272 11.536980 9.243484 44 H 5.988586 7.000825 8.948000 8.245545 6.077332 45 H 4.831476 5.443059 7.240833 6.601219 4.560245 46 H 5.819953 6.901555 8.477874 6.381210 4.040689 47 H 5.394378 7.007835 8.907694 7.552480 5.154265 48 H 6.715047 8.126559 9.938024 8.087128 5.700718 41 42 43 44 45 41 H 0.000000 42 H 4.287554 0.000000 43 H 4.950592 2.519671 0.000000 44 H 4.468567 5.975990 4.531968 0.000000 45 H 4.538884 7.175185 6.084268 1.772632 0.000000 46 H 3.518197 6.439783 6.086325 4.761967 4.406872 47 H 4.912595 6.913844 6.011014 4.912804 4.850466 48 H 3.563248 5.176654 4.579761 4.426508 4.754067 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729775 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506906584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082374399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000051 -0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3667 3569. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000310 0.000000416 0.000001220 2 9 0.000000438 0.000001938 0.000000527 3 9 -0.000001169 0.000000796 -0.000000185 4 8 0.000000100 -0.000000047 0.000000932 5 7 0.000000421 -0.000000459 -0.000000465 6 7 0.000001834 0.000000207 0.000001407 7 7 -0.000000640 -0.000003495 0.000001484 8 7 0.000001603 -0.000001305 0.000001152 9 7 -0.000000330 -0.000002690 -0.000001637 10 6 0.000003168 -0.000000365 -0.000001475 11 6 0.000003596 0.000001580 0.000001487 12 6 -0.000000855 -0.000000515 -0.000001088 13 6 0.000000645 -0.000000552 -0.000001238 14 6 -0.000000637 0.000001068 0.000001381 15 6 -0.000001167 0.000002708 0.000001301 16 6 -0.000001843 0.000001041 -0.000002030 17 6 0.000000749 0.000001931 0.000000329 18 6 -0.000001644 -0.000000291 0.000001624 19 6 0.000000303 -0.000003026 -0.000001354 20 6 -0.000000379 -0.000000243 -0.000000362 21 6 -0.000000596 -0.000000040 -0.000002590 22 6 0.000000756 -0.000001943 -0.000001173 23 6 -0.000000455 -0.000001126 -0.000000293 24 6 -0.000000162 -0.000000454 -0.000001283 25 6 -0.000000939 -0.000001069 -0.000000055 26 6 -0.000000805 0.000001242 0.000000690 27 6 0.000000931 -0.000000735 -0.000001135 28 6 -0.000000185 -0.000000213 0.000000042 29 6 -0.000000273 0.000001736 -0.000000703 30 6 -0.000000023 0.000001652 0.000000461 31 6 -0.000001564 0.000001737 0.000001209 32 1 0.000000969 -0.000001564 -0.000000589 33 1 0.000001119 0.000000129 0.000000678 34 1 -0.000000301 0.000000166 -0.000000812 35 1 -0.000000375 0.000001490 0.000000841 36 1 0.000000658 0.000000551 -0.000000548 37 1 0.000000615 -0.000000793 -0.000000042 38 1 0.000000630 -0.000001413 -0.000000266 39 1 -0.000000835 -0.000002252 -0.000001290 40 1 -0.000000678 -0.000000898 -0.000001460 41 1 -0.000000336 -0.000000144 0.000000134 42 1 -0.000000729 0.000000921 0.000000861 43 1 -0.000000096 0.000001708 0.000001095 44 1 0.000000613 -0.000000050 0.000000405 45 1 0.000001267 -0.000000050 0.000002395 46 1 -0.000000750 0.000000315 -0.000000248 47 1 -0.000001583 0.000001196 0.000000325 48 1 -0.000001376 0.000001202 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002050 RMS 0.000000534 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= 2.42D-10 DEPred=-1.14D-11 R=-2.13D+01 Trust test=-2.13D+01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00163 0.00258 0.00361 0.00389 0.00485 Eigenvalues --- 0.00680 0.00788 0.00815 0.01064 0.01356 Eigenvalues --- 0.01548 0.01605 0.01739 0.01808 0.01847 Eigenvalues --- 0.01931 0.01941 0.02002 0.02093 0.02112 Eigenvalues --- 0.02169 0.02180 0.02196 0.02230 0.02274 Eigenvalues --- 0.02363 0.02406 0.02549 0.02586 0.02702 Eigenvalues --- 0.02852 0.03132 0.03605 0.04159 0.04480 Eigenvalues --- 0.04855 0.04880 0.05207 0.05366 0.05559 Eigenvalues --- 0.05682 0.05874 0.06021 0.06779 0.06944 Eigenvalues --- 0.07199 0.07688 0.08416 0.09158 0.10861 Eigenvalues --- 0.12059 0.12929 0.13261 0.13890 0.14473 Eigenvalues --- 0.14764 0.15092 0.15307 0.15552 0.15678 Eigenvalues --- 0.15827 0.15940 0.15959 0.16288 0.16680 Eigenvalues --- 0.17401 0.17574 0.18574 0.19226 0.19959 Eigenvalues --- 0.20174 0.21358 0.21884 0.22190 0.22450 Eigenvalues --- 0.22593 0.22753 0.23122 0.23906 0.24183 Eigenvalues --- 0.24546 0.24867 0.25883 0.26189 0.27656 Eigenvalues --- 0.28001 0.29096 0.29585 0.30075 0.30388 Eigenvalues --- 0.31358 0.31808 0.32665 0.33485 0.33783 Eigenvalues --- 0.34349 0.34541 0.34720 0.34942 0.35019 Eigenvalues --- 0.35306 0.35437 0.35534 0.35581 0.35587 Eigenvalues --- 0.35625 0.35877 0.36039 0.36208 0.36565 Eigenvalues --- 0.36937 0.37097 0.38287 0.38467 0.40668 Eigenvalues --- 0.41476 0.42580 0.43023 0.43839 0.44394 Eigenvalues --- 0.44978 0.45572 0.46200 0.46443 0.47541 Eigenvalues --- 0.47795 0.48419 0.48992 0.49239 0.50503 Eigenvalues --- 0.51605 0.52036 0.53443 0.54598 0.58997 Eigenvalues --- 0.61785 0.63895 1.25982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-1.49084724D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04333 0.19625 0.04576 0.03151 0.68315 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00001 0.00000 0.00001 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 -0.00001 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00001 0.00000 0.00001 1.90276 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 -0.00001 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 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0.00000 0.00000 -3.11526 D88 0.01648 0.00000 -0.00001 0.00000 -0.00001 0.01648 D89 3.13889 0.00000 0.00001 0.00000 0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00712 0.00000 0.00001 0.00000 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14071 0.00000 -0.00001 0.00000 -0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13964 0.00000 0.00001 0.00000 0.00001 3.13965 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13577 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13879 0.00000 -0.00001 0.00000 -0.00001 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00308 D101 -3.10864 0.00000 -0.00001 0.00000 -0.00001 -3.10865 D102 0.02609 0.00000 -0.00001 0.00000 -0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 -0.00001 0.00000 -0.00001 3.13606 D105 -0.02361 0.00000 0.00001 0.00000 0.00001 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00001 0.00000 0.00000 -0.00189 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00106 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13958 0.00000 0.00001 0.00000 0.00001 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 -0.00001 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.134484D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991763 7.925949 6.672880 2 9 0 -2.016728 10.808389 2.836421 3 9 0 2.401836 9.484258 -0.008822 4 8 0 1.073545 8.395177 4.459979 5 7 0 1.118800 11.162723 5.088452 6 7 0 2.141133 10.899694 5.933410 7 7 0 2.716629 12.529620 4.474709 8 7 0 -0.509362 7.358213 6.484855 9 7 0 3.786684 4.284862 11.984556 10 6 0 3.070466 11.743877 5.526153 11 6 0 1.482715 12.129598 4.227293 12 6 0 -0.105874 10.394593 5.141456 13 6 0 -0.065424 9.168563 4.188090 14 6 0 -1.363910 8.315543 4.368355 15 6 0 -1.368318 7.099398 3.430984 16 6 0 -1.496645 7.856809 5.797014 17 6 0 -2.208048 7.236928 8.038223 18 6 0 -0.889389 7.009064 7.764262 19 6 0 2.996925 4.748064 11.272885 20 6 0 0.111146 6.432785 8.681737 21 6 0 -0.107153 6.404046 10.064314 22 6 0 0.833378 5.849628 10.917479 23 6 0 2.017883 5.320618 10.392514 24 6 0 2.251805 5.352536 9.013688 25 6 0 1.302031 5.905758 8.169084 26 6 0 0.056819 9.654382 2.746428 27 6 0 1.182314 9.332434 1.990227 28 6 0 1.304649 9.809490 0.695285 29 6 0 0.340832 10.608768 0.103118 30 6 0 -0.787647 10.936451 0.846319 31 6 0 -0.908123 10.458273 2.139711 32 1 0 4.035984 11.799241 6.008445 33 1 0 0.825732 12.505561 3.456215 34 1 0 0.919311 7.960263 5.317111 35 1 0 -2.220491 8.950650 4.131630 36 1 0 -2.756242 7.023412 8.943600 37 1 0 -1.010055 6.833113 10.484822 38 1 0 0.659238 5.832718 11.987170 39 1 0 3.171019 4.943638 8.610110 40 1 0 1.477351 5.927337 7.100007 41 1 0 1.958703 8.715597 2.422264 42 1 0 0.471856 10.964784 -0.911441 43 1 0 -1.573586 11.558404 0.434861 44 1 0 -0.944849 11.045778 4.893646 45 1 0 -0.215951 10.058795 6.173025 46 1 0 -0.485722 6.482544 3.612149 47 1 0 -2.261924 6.493586 3.598119 48 1 0 -1.360939 7.421093 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652293 4.243739 4.787551 0.000000 5 N 5.466612 3.876691 5.517756 2.838368 0.000000 6 N 5.978009 5.185314 6.114045 3.095698 1.352148 7 N 7.655813 5.296347 5.429123 4.448995 2.190467 8 N 2.553428 5.242799 7.427180 2.771464 4.367511 9 N 9.349801 12.646121 13.145062 8.993057 10.098457 10 C 7.255493 5.830039 6.015721 4.042056 2.082865 11 C 6.608519 3.990767 5.078118 3.763969 1.344945 12 C 4.094852 3.022545 5.800232 2.419319 1.446603 13 C 4.035063 2.885070 4.878638 1.403317 2.487913 14 C 2.848249 2.997878 5.891215 2.440475 3.845624 15 C 3.718689 3.811896 5.633284 2.949673 5.044162 16 C 1.734157 4.212769 7.180145 2.946757 4.274539 17 C 1.718465 6.312740 9.542351 4.991415 5.931352 18 C 2.540033 6.323716 8.796567 4.085670 5.333448 19 C 8.192886 11.534218 12.250003 7.963448 9.106174 20 C 3.986614 7.605358 9.491289 4.753991 6.024897 21 C 4.705209 8.676817 10.828242 6.063598 6.993366 22 C 6.079428 9.900299 11.621302 6.945272 7.892275 23 C 6.761655 10.172918 11.210313 6.748307 7.941764 24 C 6.292602 9.281451 9.924683 5.601984 7.102778 25 C 4.975587 7.967888 8.994075 4.472904 6.095863 26 C 5.262923 2.374747 3.622078 2.357029 2.981270 27 C 6.428713 3.623307 2.346590 2.643853 3.599026 28 C 7.598587 4.076004 1.343637 4.028227 4.600619 29 C 7.839992 3.615091 2.350487 4.941568 5.075988 30 C 6.918819 2.342551 3.607344 4.793813 4.656332 31 C 5.594983 1.355356 4.064570 3.683343 3.646881 32 H 8.051900 6.904987 6.651097 4.770895 3.124341 33 H 6.774440 3.368103 4.859923 4.238420 2.133846 34 H 4.139539 4.783928 5.734633 0.973454 3.216805 35 H 2.846545 2.273825 6.228483 3.356641 4.118209 36 H 2.454835 7.222920 10.621083 6.054078 6.856530 37 H 4.433099 8.678378 11.348398 6.563548 7.238671 38 H 6.778872 10.754269 12.659946 7.962189 8.729975 39 H 7.115260 9.728490 9.772148 5.791037 7.435772 40 H 4.914252 7.362841 8.002613 3.636350 5.619981 41 H 6.572549 4.511692 2.587931 2.244651 3.715161 42 H 8.874294 4.501552 2.594514 5.984736 6.037916 43 H 7.356551 2.554680 4.505875 5.763235 5.390864 44 H 4.133868 2.331835 6.137820 3.359712 2.076119 45 H 3.536103 3.864922 6.737814 2.713844 2.043652 46 H 4.210906 4.653887 5.519033 2.609271 5.163142 47 H 3.469651 4.388374 6.610961 3.934997 5.954093 48 H 4.613219 3.479319 4.914866 3.342469 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457724 6.418034 0.000000 9 N 9.114834 11.203520 7.625497 0.000000 10 C 1.319911 1.359459 5.741806 9.892464 0.000000 11 C 2.203864 1.320521 5.641904 11.270461 2.087289 12 C 2.435438 3.601307 3.344717 9.965382 3.472420 13 C 3.303308 4.372490 2.957969 9.973673 4.272758 14 C 4.627370 5.866903 2.475138 10.039000 5.723431 15 C 5.746358 6.874843 3.182911 10.375898 6.757495 16 C 4.744595 6.429256 1.302479 8.885834 6.003430 17 C 6.063124 8.060004 2.305037 7.760480 7.381450 18 C 5.260521 7.368925 1.379567 6.862785 6.565671 19 C 8.190538 10.336652 6.483221 1.159634 9.053824 20 C 5.623826 7.852326 2.463277 5.388114 6.850036 21 C 6.506152 8.760142 3.726222 4.831174 7.694541 22 C 7.214869 9.469858 4.871030 3.508441 8.295368 23 C 7.143171 9.352987 5.080212 2.595389 8.126971 24 C 6.345969 8.504641 4.247561 3.510248 7.326824 25 C 5.535497 7.715247 2.868344 4.833077 6.648013 26 C 4.006497 4.281184 4.423663 11.317538 4.601623 27 C 4.350210 4.329985 5.192399 11.495536 4.677922 28 C 5.415367 4.865885 6.543587 12.811310 5.495203 29 C 6.108848 5.333375 7.212178 13.893677 6.176462 30 C 5.870059 5.289928 6.683886 13.756034 6.118645 31 C 4.887225 4.783463 5.352538 12.532884 5.380515 32 H 2.098875 2.150929 6.372587 9.604267 1.080692 33 H 3.231963 2.147882 6.119668 12.209821 3.147005 34 H 3.242364 4.981869 1.940927 8.135430 4.357397 35 H 5.105776 6.107527 3.316849 10.932711 6.143374 36 H 6.933331 8.957769 3.347534 7.717314 8.240889 37 H 6.868946 9.080739 4.065237 5.634846 8.084223 38 H 8.032327 10.272216 5.828227 3.489525 9.082982 39 H 6.610597 8.651887 4.887953 3.492838 7.467540 40 H 5.150329 7.212361 2.524450 5.647084 6.232750 41 H 4.139046 4.397017 4.943530 10.696278 4.476676 42 H 7.045758 6.041384 8.287059 14.896851 6.985870 43 H 6.668364 5.972401 7.441547 14.663982 6.893684 44 H 3.259713 3.972872 4.039769 10.880184 4.124338 45 H 2.514034 4.193957 2.734314 9.117745 3.749464 46 H 5.639134 6.896825 3.003297 9.653002 6.632610 47 H 6.652389 7.873252 3.486015 10.573384 7.727694 48 H 6.077911 6.861591 4.185711 11.333306 6.940969 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761322 2.550057 1.564035 0.000000 15 C 5.836559 3.921453 2.559724 1.535478 0.000000 16 C 5.440344 2.967212 2.521454 1.506361 2.487617 17 C 7.216865 4.772970 4.810985 3.917131 4.685159 18 C 6.660098 4.353712 4.258093 3.669365 4.360600 19 C 10.316019 8.894103 8.894555 8.911583 9.277905 20 C 7.360500 5.317575 5.263888 4.932122 5.495780 21 C 8.329493 6.337113 6.494175 6.138176 6.787866 22 C 9.198818 7.409544 7.556973 7.334837 7.902974 23 C 9.201009 7.604550 7.592214 7.529714 7.943130 24 C 8.332446 6.780499 6.574040 6.590290 6.879201 25 C 7.369298 5.594494 5.325799 5.230664 5.568225 26 C 3.217583 2.512080 1.526222 2.538032 3.004593 27 C 3.594278 3.566210 2.532648 3.629437 3.683471 28 C 4.229621 4.701103 3.806255 4.779595 4.687580 29 C 4.541546 5.062635 4.350429 5.133933 5.129480 30 C 4.243716 4.382537 3.848957 4.427864 4.662687 31 C 3.587121 3.107754 2.563075 3.125042 3.627838 32 H 3.130626 4.458665 5.201509 6.632111 7.611722 33 H 1.080525 2.857291 3.530631 4.814850 5.834474 34 H 4.346089 2.647229 1.924676 2.497891 3.087363 35 H 4.881455 2.752513 2.166793 1.092306 2.155050 36 H 8.141587 5.731109 5.870013 4.953893 5.685160 37 H 8.568742 6.484847 6.781997 6.303490 7.067948 38 H 10.027189 8.261955 8.513439 8.264617 8.883906 39 H 8.584724 7.244481 6.919452 7.065961 7.216386 40 H 6.835245 5.128246 4.622225 4.608494 4.788872 41 H 3.891029 3.804671 2.724043 3.871314 3.833887 42 H 5.365185 6.107082 5.433258 6.185851 6.097877 43 H 4.904057 5.065637 4.698151 5.102204 5.376023 44 H 2.740759 1.090564 2.189780 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759270 4.195805 46 H 6.011853 4.217487 2.779039 2.168628 1.091928 47 H 6.795794 4.716810 3.511151 2.172376 1.092462 48 H 5.800212 4.242994 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035209 2.503634 3.719976 1.400000 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756301 2.486662 3.721088 1.399564 26 C 3.866600 6.243141 5.750798 10.267261 6.753483 27 C 4.883228 7.243201 6.559686 10.510804 7.371002 28 C 6.139043 8.536736 7.913699 11.847677 8.752714 29 C 6.585594 8.990661 8.553621 12.890553 9.543809 30 C 5.873351 8.211425 7.955668 12.701669 9.082104 31 C 4.526570 6.845386 6.597952 11.457345 7.748649 32 H 6.796871 7.995163 7.091402 8.860759 7.165870 33 H 5.699445 7.612957 7.191132 11.224667 8.043340 34 H 2.465330 4.208092 3.188216 7.078555 3.782463 35 H 2.119893 4.265966 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753924 2.728913 4.585233 2.160664 38 H 6.860234 5.078121 4.649192 2.674221 3.403876 39 H 6.179576 5.875423 4.633397 2.675617 3.403750 40 H 3.776944 4.022120 2.685672 4.594855 2.150318 41 H 4.905699 7.147537 6.289740 9.754625 6.914167 42 H 7.651005 10.058592 9.631642 13.909758 10.615940 43 H 6.516166 8.768627 8.653597 13.591654 9.855012 44 H 3.360071 5.098174 4.953642 9.792521 6.061721 45 H 2.574938 3.925602 3.505198 8.033368 4.421377 46 H 2.772039 4.808912 4.204784 8.592096 5.104845 47 H 2.697993 4.502220 4.416595 9.465958 5.610555 48 H 3.440248 5.717161 5.413433 10.251440 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008935 9.046838 9.004994 7.912167 6.708796 27 C 8.684991 9.588927 9.348330 8.143243 7.066450 28 C 10.068215 10.972504 10.709572 9.484586 8.431892 29 C 10.821544 11.825498 11.689683 10.520363 9.386267 30 C 10.294523 11.398761 11.425341 10.350086 9.126747 31 C 8.937429 10.065865 10.152131 9.127171 7.871691 32 H 7.919835 8.351837 8.078697 7.333129 6.846605 33 H 9.042440 9.998598 10.057677 9.169784 8.123755 34 H 5.100135 5.985506 5.825315 4.715979 3.535706 35 H 6.793241 8.061650 8.386871 7.535406 6.162837 36 H 2.942326 4.261377 5.271729 5.279893 4.280024 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246937 9.035973 8.663386 7.405603 6.430579 42 H 11.899697 12.892589 12.728951 11.540092 10.427793 43 H 11.020173 12.176571 12.286720 11.258005 10.001989 44 H 6.998801 8.151603 8.473062 7.720514 6.495904 45 H 5.339584 6.428687 6.726397 6.025616 4.851416 46 H 6.463738 7.450399 7.320618 6.160161 4.928935 47 H 6.816358 7.972992 8.115195 7.141717 5.825894 48 H 7.845058 8.947107 8.939462 7.825701 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574489 5.511319 6.296743 7.067125 7.117539 33 H 3.037144 3.513546 3.888559 3.882809 3.446252 34 H 3.197240 3.608349 4.992936 5.876644 5.635546 35 H 2.756840 4.038620 4.997269 5.053577 4.097526 36 H 7.296592 8.318245 9.606652 10.029993 9.206150 37 H 8.305452 9.122019 10.490554 11.129252 10.477957 38 H 10.017951 10.604739 11.989076 12.811820 12.339373 39 H 8.140769 8.187755 9.476514 10.605309 10.576450 40 H 5.904442 6.147486 7.491422 8.494936 8.326467 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920862 4.979268 4.051854 45 H 3.461145 4.469736 5.690344 6.120151 5.428712 46 H 3.332324 3.678975 4.773060 5.479254 5.251502 47 H 4.011555 4.744170 5.669401 5.993671 5.430004 48 H 2.669585 3.206076 3.958822 4.274832 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419462 0.000000 33 H 2.988448 4.161548 0.000000 34 H 4.435701 4.992929 4.912374 0.000000 35 H 2.821875 7.126036 4.730016 3.499227 0.000000 36 H 7.842622 8.806702 8.543763 5.247742 5.211173 37 H 9.099069 8.376329 9.216729 5.630111 6.805304 38 H 10.992035 9.096536 10.831978 7.005981 8.928821 39 H 9.429563 7.383503 9.446993 5.001406 8.073494 40 H 7.129124 6.497489 7.548169 2.760963 5.623676 41 H 3.366816 5.165719 4.088582 3.167177 4.521377 42 H 3.386801 7.828419 4.644958 6.929807 6.061191 43 H 2.135332 7.911391 3.972708 6.557250 4.570008 44 H 2.816144 5.159377 2.707790 3.629713 2.568559 45 H 4.111728 4.597302 3.801687 2.534806 3.068137 46 H 4.260625 7.379385 6.166114 2.657944 3.061182 47 H 4.436042 8.580401 6.760000 3.902093 2.514659 48 H 3.080705 7.836364 5.637039 3.751641 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727216 2.458532 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745896 4.297045 4.956070 2.473173 0.000000 41 H 8.223261 8.795574 10.074077 7.347572 5.466935 42 H 11.094001 12.212353 13.883349 11.584456 9.516838 43 H 9.714086 11.119697 13.085291 11.536945 9.243447 44 H 5.988548 7.000861 8.948026 8.245519 6.077296 45 H 4.831430 5.443089 7.240854 6.601195 4.560210 46 H 5.819979 6.901554 8.477864 6.381191 4.040676 47 H 5.394370 7.007791 8.907643 7.552434 5.154225 48 H 6.715044 8.126551 9.938012 8.087115 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976006 4.531982 0.000000 45 H 4.538889 7.175204 6.084286 1.772636 0.000000 46 H 3.518177 6.439744 6.086294 4.761947 4.406862 47 H 4.912603 6.913848 6.011023 4.912792 4.850450 48 H 3.563285 5.176651 4.579746 4.426500 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514582496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5090050279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000044 0.000007 -0.000001 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000000 0.000001143 0.000000618 2 9 0.000000283 0.000001613 0.000000976 3 9 -0.000000937 0.000000209 -0.000000301 4 8 -0.000000347 0.000000052 -0.000000362 5 7 0.000000982 -0.000000096 0.000000234 6 7 0.000001180 -0.000000826 0.000000045 7 7 0.000001383 -0.000000835 0.000000117 8 7 -0.000000473 0.000000075 -0.000000016 9 7 -0.000000377 -0.000002637 -0.000001766 10 6 0.000001502 -0.000001238 0.000000144 11 6 0.000001127 -0.000000140 0.000000332 12 6 0.000000940 0.000000125 0.000000541 13 6 0.000000000 0.000000474 0.000000252 14 6 -0.000000385 0.000000655 0.000000351 15 6 -0.000001045 0.000001009 0.000000152 16 6 -0.000000103 0.000000736 0.000000452 17 6 -0.000000015 0.000000576 0.000000333 18 6 0.000000159 0.000000187 -0.000000179 19 6 0.000000038 -0.000002484 -0.000001316 20 6 -0.000000016 -0.000000553 -0.000000405 21 6 0.000000314 -0.000000917 -0.000000120 22 6 0.000000044 -0.000001134 -0.000000764 23 6 -0.000000184 -0.000001728 -0.000001115 24 6 -0.000000592 -0.000001555 -0.000001137 25 6 -0.000000402 -0.000000884 -0.000000699 26 6 -0.000000060 0.000000624 0.000000238 27 6 -0.000000554 0.000000334 0.000000021 28 6 -0.000000702 0.000000569 -0.000000024 29 6 -0.000000415 0.000001083 0.000000590 30 6 -0.000000119 0.000001344 0.000000822 31 6 0.000000048 0.000001185 0.000000459 32 1 0.000001603 -0.000001662 -0.000000194 33 1 0.000001268 0.000000162 0.000000843 34 1 -0.000000294 -0.000000249 -0.000000115 35 1 -0.000000194 0.000001339 0.000000698 36 1 0.000000138 0.000000581 0.000000489 37 1 0.000000532 -0.000000424 0.000000029 38 1 0.000000436 -0.000001421 -0.000000600 39 1 -0.000000756 -0.000001838 -0.000001405 40 1 -0.000000743 -0.000000868 -0.000000770 41 1 -0.000000671 -0.000000053 -0.000000363 42 1 -0.000000485 0.000001239 0.000000451 43 1 0.000000095 0.000001810 0.000001068 44 1 0.000000965 0.000000665 0.000000775 45 1 0.000000790 0.000000080 0.000000459 46 1 -0.000001420 0.000000809 -0.000000223 47 1 -0.000001308 0.000001487 0.000000232 48 1 -0.000001231 0.000001376 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000329 RMS 0.000000067 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -2.22D-10 DEPred=-2.13D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00001 0.00084 0.00250 0.00305 0.00434 Eigenvalues --- 0.00694 0.00778 0.00945 0.01270 0.01468 Eigenvalues --- 0.01512 0.01569 0.01749 0.01795 0.01842 Eigenvalues --- 0.01920 0.01952 0.02017 0.02122 0.02141 Eigenvalues --- 0.02168 0.02182 0.02200 0.02237 0.02275 Eigenvalues --- 0.02306 0.02363 0.02482 0.02640 0.02739 Eigenvalues --- 0.02929 0.03146 0.03421 0.04132 0.04359 Eigenvalues --- 0.04563 0.04913 0.05098 0.05214 0.05387 Eigenvalues --- 0.05473 0.05648 0.05818 0.06736 0.07329 Eigenvalues --- 0.07609 0.08173 0.08840 0.09066 0.10848 Eigenvalues --- 0.12240 0.12820 0.13525 0.13754 0.14567 Eigenvalues --- 0.14738 0.14913 0.15346 0.15593 0.15645 Eigenvalues --- 0.15818 0.15871 0.15973 0.16356 0.16575 Eigenvalues --- 0.16959 0.17404 0.18555 0.19217 0.19655 Eigenvalues --- 0.20333 0.20573 0.21664 0.21890 0.22336 Eigenvalues --- 0.22451 0.22939 0.23294 0.23608 0.24227 Eigenvalues --- 0.24812 0.25125 0.25715 0.26422 0.27073 Eigenvalues --- 0.28236 0.28259 0.29544 0.29614 0.29990 Eigenvalues --- 0.30425 0.32491 0.32993 0.33448 0.33634 Eigenvalues --- 0.33915 0.34402 0.34503 0.34853 0.34899 Eigenvalues --- 0.35212 0.35460 0.35463 0.35542 0.35556 Eigenvalues --- 0.35731 0.35919 0.36011 0.36367 0.36764 Eigenvalues --- 0.36998 0.37210 0.38041 0.38885 0.40179 Eigenvalues --- 0.41329 0.42591 0.43700 0.43850 0.44940 Eigenvalues --- 0.45526 0.46067 0.46521 0.47323 0.47689 Eigenvalues --- 0.48251 0.48642 0.48901 0.49307 0.51277 Eigenvalues --- 0.52469 0.53703 0.54130 0.56682 0.58065 Eigenvalues --- 0.62843 0.63424 1.25839 Eigenvalue 1 is 1.08D-05 Eigenvector: D61 D60 D62 D58 D55 1 0.22155 0.21096 0.21038 0.20861 0.19914 D57 D59 D54 D56 D48 1 0.19803 0.19745 0.18855 0.18797 0.17684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-2.15882289D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.70873 0.04005 0.11588 0.12583 0.00951 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 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0.00001 3.10730 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00053 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 -0.00001 0.00000 -0.00868 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.067948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925934 6.672860 2 9 0 -2.016728 10.808406 2.836438 3 9 0 2.401796 9.484269 -0.008864 4 8 0 1.073555 8.395173 4.459950 5 7 0 1.118813 11.162700 5.088465 6 7 0 2.141131 10.899655 5.933431 7 7 0 2.716648 12.529609 4.474769 8 7 0 -0.509351 7.358216 6.484848 9 7 0 3.786661 4.284860 11.984580 10 6 0 3.070472 11.743844 5.526203 11 6 0 1.482737 12.129592 4.227330 12 6 0 -0.105865 10.394577 5.141451 13 6 0 -0.065418 9.168555 4.188073 14 6 0 -1.363902 8.315530 4.368339 15 6 0 -1.368307 7.099383 3.430971 16 6 0 -1.496636 7.856799 5.796999 17 6 0 -2.208041 7.236932 8.038211 18 6 0 -0.889379 7.009077 7.764255 19 6 0 2.996914 4.748072 11.272902 20 6 0 0.111154 6.432805 8.681737 21 6 0 -0.107150 6.404074 10.064315 22 6 0 0.833377 5.849655 10.917485 23 6 0 2.017879 5.320634 10.392526 24 6 0 2.251806 5.352548 9.013701 25 6 0 1.302039 5.905774 8.169092 26 6 0 0.056811 9.654385 2.746413 27 6 0 1.182298 9.332440 1.990199 28 6 0 1.304618 9.809499 0.695257 29 6 0 0.340795 10.608778 0.103104 30 6 0 -0.787674 10.936463 0.846319 31 6 0 -0.908136 10.458282 2.139712 32 1 0 4.035983 11.799200 6.008510 33 1 0 0.825765 12.505569 3.456251 34 1 0 0.919332 7.960255 5.317083 35 1 0 -2.220486 8.950633 4.131613 36 1 0 -2.756235 7.023416 8.943588 37 1 0 -1.010052 6.833145 10.484817 38 1 0 0.659233 5.832750 11.987176 39 1 0 3.171019 4.943640 8.610128 40 1 0 1.477364 5.927349 7.100016 41 1 0 1.958693 8.715602 2.422226 42 1 0 0.471807 10.964797 -0.911456 43 1 0 -1.573616 11.558420 0.434873 44 1 0 -0.944836 11.045768 4.893646 45 1 0 -0.215946 10.058765 6.173015 46 1 0 -0.485717 6.482523 3.612147 47 1 0 -2.261919 6.493577 3.598098 48 1 0 -1.360915 7.421076 2.387156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727215 5.419635 0.000000 4 O 4.652304 4.243740 4.787552 0.000000 5 N 5.466604 3.876695 5.517784 2.838359 0.000000 6 N 5.977987 5.185314 6.114094 3.095689 1.352145 7 N 7.655804 5.296368 5.429199 4.448993 2.190466 8 N 2.553429 5.242794 7.427192 2.771477 4.367483 9 N 9.349800 12.646125 13.145128 8.993090 10.098441 10 C 7.255474 5.830050 6.015794 4.042050 2.082863 11 C 6.608515 3.990785 5.078164 3.763964 1.344944 12 C 4.094850 3.022538 5.800239 2.419316 1.446602 13 C 4.035064 2.885071 4.878638 1.403316 2.487915 14 C 2.848249 2.997888 5.891208 2.440477 3.845625 15 C 3.718686 3.811925 5.633279 2.949671 5.044165 16 C 1.734158 4.212767 7.180145 2.946766 4.274527 17 C 1.718465 6.312723 9.542356 4.991427 5.931325 18 C 2.540034 6.323701 8.796578 4.085683 5.333411 19 C 8.192887 11.534217 12.250060 7.963477 9.106151 20 C 3.986614 7.605346 9.491313 4.754008 6.024856 21 C 4.705209 8.676798 10.828266 6.063616 6.993325 22 C 6.079428 9.900284 11.621337 6.945294 7.892237 23 C 6.761655 10.172913 11.210360 6.748333 7.941734 24 C 6.292601 9.281452 9.924732 5.602008 7.102748 25 C 4.975586 7.967886 8.994112 4.472923 6.095827 26 C 5.262918 2.374749 3.622078 2.357030 2.981286 27 C 6.428711 3.623308 2.346590 2.643854 3.599046 28 C 7.598579 4.076004 1.343637 4.028228 4.600647 29 C 7.839979 3.615091 2.350486 4.941568 5.076019 30 C 6.918805 2.342551 3.607344 4.793815 4.656358 31 C 5.594972 1.355356 4.064570 3.683344 3.646899 32 H 8.051876 6.905000 6.651186 4.770893 3.124340 33 H 6.774446 3.368130 4.859954 4.238416 2.133845 34 H 4.139559 4.783932 5.734634 0.973455 3.216786 35 H 2.846543 2.273833 6.228468 3.356642 4.118218 36 H 2.454835 7.222901 10.621087 6.054091 6.856504 37 H 4.433099 8.678352 11.348415 6.563564 7.238628 38 H 6.778873 10.754251 12.659980 7.962211 8.729937 39 H 7.115259 9.728498 9.772207 5.791063 7.435749 40 H 4.914251 7.362845 8.002651 3.636367 5.619947 41 H 6.572552 4.511693 2.587931 2.244652 3.715174 42 H 8.874278 4.501552 2.594513 5.984736 6.037949 43 H 7.356533 2.554679 4.505875 5.763236 5.390889 44 H 4.133867 2.331822 6.137820 3.359709 2.076120 45 H 3.536093 3.864909 6.737822 2.713842 2.043649 46 H 4.210896 4.653921 5.519052 2.609278 5.163147 47 H 3.469650 4.388393 6.610949 3.935002 5.954095 48 H 4.613220 3.479361 4.914842 3.342453 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457680 6.418006 0.000000 9 N 9.114805 11.203485 7.625503 0.000000 10 C 1.319911 1.359460 5.741766 9.892421 0.000000 11 C 2.203863 1.320521 5.641882 11.270439 2.087289 12 C 2.435432 3.601306 3.344698 9.965381 3.472416 13 C 3.303307 4.372502 2.957969 9.973691 4.272764 14 C 4.627361 5.866914 2.475140 10.039010 5.723431 15 C 5.746349 6.874862 3.182917 10.375907 6.757498 16 C 4.744569 6.429247 1.302479 8.885839 6.003410 17 C 6.063080 8.059970 2.305037 7.760477 7.381406 18 C 5.260466 7.368882 1.379566 6.862787 6.565617 19 C 8.190499 10.336609 6.483225 1.159634 9.053772 20 C 5.623765 7.852274 2.463277 5.388116 6.849971 21 C 6.506090 8.760082 3.726223 4.831175 7.694471 22 C 7.214812 9.469799 4.871032 3.508441 8.295299 23 C 7.143122 9.352939 5.080215 2.595390 8.126911 24 C 6.345920 8.504599 4.247563 3.510250 7.326768 25 C 5.535440 7.715201 2.868344 4.833080 6.647953 26 C 4.006516 4.281222 4.423666 11.317566 4.601655 27 C 4.350242 4.330036 5.192408 11.495582 4.677969 28 C 5.415410 4.865957 6.543595 12.811361 5.495268 29 C 6.108891 5.333454 7.212182 13.893718 6.176530 30 C 5.870091 5.289994 6.683885 13.756061 6.118698 31 C 4.887243 4.783508 5.352537 12.532904 5.380550 32 H 2.098876 2.150931 6.372543 9.604212 1.080692 33 H 3.231961 2.147881 6.119655 12.209805 3.147004 34 H 3.242337 4.981850 1.940944 8.135455 4.357371 35 H 5.105775 6.107546 3.316849 10.932718 6.143382 36 H 6.933287 8.957732 3.347533 7.717306 8.240842 37 H 6.868884 9.080676 4.065237 5.634847 8.084151 38 H 8.032271 10.272154 5.828229 3.489524 9.082912 39 H 6.610558 8.651853 4.887956 3.492840 7.467495 40 H 5.150275 7.212322 2.524450 5.647087 6.232696 41 H 4.139074 4.397054 4.943545 10.696333 4.476715 42 H 7.045805 6.041471 8.287062 14.896897 6.985945 43 H 6.668393 5.972465 7.441544 14.664003 6.893735 44 H 3.259708 3.972872 4.039754 10.880178 4.124335 45 H 2.514022 4.193950 2.734281 9.117737 3.749454 46 H 5.639126 6.896848 3.003299 9.653008 6.632616 47 H 6.652379 7.873269 3.486031 10.573402 7.727696 48 H 6.077904 6.861616 4.185713 11.333311 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341566 1.553607 0.000000 14 C 4.761334 2.550058 1.564036 0.000000 15 C 5.836578 3.921455 2.559726 1.535477 0.000000 16 C 5.440339 2.967205 2.521454 1.506361 2.487617 17 C 7.216840 4.772954 4.810984 3.917131 4.685161 18 C 6.660063 4.353689 4.258090 3.669365 4.360605 19 C 10.315990 8.894096 8.894568 8.911591 9.277914 20 C 7.360459 5.317552 5.263888 4.932124 5.495787 21 C 8.329447 6.337090 6.494175 6.138178 6.787873 22 C 9.198774 7.409525 7.556978 7.334841 7.902982 23 C 9.200974 7.604537 7.592224 7.529720 7.943139 24 C 8.332415 6.780486 6.574050 6.590296 6.879210 25 C 7.369263 5.594475 5.325804 5.230668 5.568234 26 C 3.217612 2.512081 1.526222 2.538030 3.004599 27 C 3.594312 3.566215 2.532648 3.629433 3.683470 28 C 4.229668 4.701108 3.806255 4.779589 4.687578 29 C 4.541602 5.062641 4.350429 5.133927 5.129482 30 C 4.243767 4.382541 3.848957 4.427861 4.662698 31 C 3.587157 3.107754 2.563075 3.125042 3.627853 32 H 3.130627 4.458661 5.201517 6.632110 7.611724 33 H 1.080525 2.857293 3.530642 4.814870 5.834505 34 H 4.346073 2.647224 1.924678 2.497898 3.087363 35 H 4.881475 2.752520 2.166793 1.092305 2.155049 36 H 8.141560 5.731093 5.870012 4.953893 5.685161 37 H 8.568692 6.484822 6.781995 6.303490 7.067954 38 H 10.027142 8.261936 8.513443 8.264620 8.883913 39 H 8.584702 7.244473 6.919465 7.065969 7.216396 40 H 6.835215 5.128227 4.622229 4.608498 4.788882 41 H 3.891049 3.804674 2.724043 3.871311 3.833883 42 H 5.365244 6.107089 5.433258 6.185844 6.097878 43 H 4.904107 5.065639 4.698152 5.102203 5.376037 44 H 2.740760 1.090564 2.189779 2.811719 4.229976 45 H 3.310519 1.090418 2.180625 2.759262 4.195793 46 H 6.011875 4.217490 2.779049 2.168628 1.091928 47 H 6.795810 4.716811 3.511153 2.172376 1.092462 48 H 5.800235 4.242995 2.824058 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735740 6.614318 5.703158 0.000000 20 C 3.596451 2.537599 1.474764 4.228483 0.000000 21 C 4.717103 3.035208 2.503634 3.719978 1.400001 22 C 5.973019 4.411913 3.775580 2.453711 2.420793 23 C 6.316868 5.203210 4.267412 1.435756 2.792728 24 C 5.537984 4.938899 3.764605 2.454499 2.420651 25 C 4.155226 3.756298 2.486661 3.721090 1.399563 26 C 3.866599 6.243137 5.750797 10.267284 6.753488 27 C 4.883230 7.243204 6.559694 10.510843 7.371018 28 C 6.139042 8.536736 7.913705 11.847720 8.752730 29 C 6.585590 8.990653 8.553620 12.890587 9.543817 30 C 5.873346 8.211412 7.955661 12.701689 9.082103 31 C 4.526566 6.845375 6.597943 11.457359 7.748646 32 H 6.796848 7.995112 7.091341 8.860694 7.165796 33 H 5.699449 7.612942 7.191109 11.224646 8.043310 34 H 2.465345 4.208112 3.188233 7.078577 3.782480 35 H 2.119892 4.265963 4.328692 9.791873 5.699090 36 H 3.490292 1.079728 2.208208 6.610720 2.939270 37 H 4.822890 2.753925 2.728914 4.585235 2.160665 38 H 6.860235 5.078120 4.649194 2.674222 3.403878 39 H 6.179578 5.875420 4.633396 2.675617 3.403750 40 H 3.776944 4.022118 2.685670 4.594856 2.150317 41 H 4.905705 7.147547 6.289755 9.754673 6.914191 42 H 7.650999 10.058584 9.631641 13.909795 10.615949 43 H 6.516159 8.768610 8.653586 13.591669 9.855006 44 H 3.360067 5.098158 4.953619 9.792511 6.061697 45 H 2.574920 3.925576 3.505162 8.033354 4.421342 46 H 2.772033 4.808906 4.204783 8.592101 5.104847 47 H 2.697999 4.502231 4.416613 9.465977 5.610575 48 H 3.440248 5.717164 5.413436 10.251444 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788631 2.408003 1.386175 0.000000 26 C 8.008938 9.046847 9.005011 7.912187 6.708809 27 C 8.685007 9.588950 9.348362 8.143277 7.066476 28 C 10.068230 10.972528 10.709607 9.484624 8.431920 29 C 10.821549 11.825512 11.689709 10.520393 9.386288 30 C 10.294518 11.398764 11.425355 10.350105 9.126759 31 C 8.937422 10.065864 10.152140 9.127184 7.871698 32 H 7.919754 8.351755 8.078624 7.333062 6.846534 33 H 9.042405 9.998563 10.057651 9.169763 8.123730 34 H 5.100155 5.985527 5.825336 4.715996 3.535720 35 H 6.793239 8.061650 8.386875 7.535409 6.162839 36 H 2.942323 4.261373 5.271723 5.279886 4.280019 37 H 1.084508 2.133702 3.385938 3.872476 3.401230 38 H 2.147359 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872187 3.391296 2.142977 1.083572 41 H 8.246962 9.036006 8.663429 7.405646 6.430613 42 H 11.899702 12.892604 12.728980 11.540125 10.427815 43 H 11.020162 12.176567 12.286728 11.258020 10.001997 44 H 6.998775 8.151581 8.473047 7.720501 6.495885 45 H 5.339553 6.428662 6.726377 6.025594 4.851385 46 H 6.463740 7.450402 7.320623 6.160167 4.928940 47 H 6.816377 7.973012 8.115215 7.141738 5.825915 48 H 7.845061 8.947111 8.939467 7.825706 6.543565 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394798 2.379031 2.720965 2.393794 1.384208 32 H 5.574524 5.511374 6.296818 7.067202 7.117598 33 H 3.037172 3.513570 3.888597 3.882861 3.446306 34 H 3.197242 3.608350 4.992937 5.876645 5.635549 35 H 2.756832 4.038610 4.997254 5.053562 4.097515 36 H 7.296588 8.318248 9.606651 10.029984 9.206136 37 H 8.305449 9.122029 10.490561 11.129248 10.477944 38 H 10.017959 10.604762 11.989099 12.811832 12.339373 39 H 8.140795 8.187797 9.476561 10.605348 10.576478 40 H 5.904458 6.147514 7.491453 8.494960 8.326484 41 H 2.145593 1.081631 2.146357 3.402946 3.867589 42 H 3.907609 3.404261 2.147048 1.083164 2.162606 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747699 3.986251 4.920861 4.979267 4.051852 45 H 3.461144 4.469740 5.690349 6.120155 5.428712 46 H 3.332347 3.678996 4.773083 5.479278 5.251530 47 H 4.011556 4.744166 5.669392 5.993662 5.430002 48 H 2.669585 3.206060 3.958807 4.274828 3.880816 31 32 33 34 35 31 C 0.000000 32 H 6.419499 0.000000 33 H 2.988490 4.161548 0.000000 34 H 4.435703 4.992903 4.912365 0.000000 35 H 2.821868 7.126042 4.730045 3.499234 0.000000 36 H 7.842608 8.806647 8.543746 5.247762 5.211170 37 H 9.099054 8.376246 9.216689 5.630132 6.805300 38 H 10.992031 9.096451 10.831940 7.006003 8.928821 39 H 9.429584 7.383447 9.446980 5.001420 8.073500 40 H 7.129136 6.497427 7.548151 2.760971 5.623678 41 H 3.366817 5.165767 4.088592 3.167178 4.521369 42 H 3.386801 7.828506 4.645011 6.929808 6.061174 43 H 2.135332 7.911448 3.972763 6.557252 4.569998 44 H 2.816139 5.159374 2.707795 3.629712 2.568572 45 H 4.111724 4.597290 3.801686 2.534802 3.068136 46 H 4.260653 7.379389 6.166148 2.657943 3.061182 47 H 4.436046 8.580401 6.760027 3.902103 2.514653 48 H 3.080724 7.836370 5.637075 3.751628 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727212 2.458533 0.000000 39 H 6.290390 4.956414 4.301632 0.000000 40 H 4.745892 4.297044 4.956070 2.473174 0.000000 41 H 8.223272 8.795594 10.074110 7.347622 5.466969 42 H 11.093990 12.212350 13.883362 11.584499 9.516864 43 H 9.714066 11.119677 13.085283 11.536969 9.243461 44 H 5.988531 7.000831 8.948003 8.245511 6.077280 45 H 4.831407 5.443057 7.240830 6.601178 4.560179 46 H 5.819972 6.901555 8.477866 6.381198 4.040684 47 H 5.394380 7.007808 8.907662 7.552454 5.154248 48 H 6.715047 8.126555 9.938016 8.087119 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519671 0.000000 44 H 4.468565 5.976005 4.531979 0.000000 45 H 4.538894 7.175208 6.084283 1.772636 0.000000 46 H 3.518195 6.439768 6.086323 4.761956 4.406850 47 H 4.912600 6.913836 6.011022 4.912798 4.850440 48 H 3.563261 5.176646 4.579768 4.426512 4.754060 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5505435468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080904311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000819 0.000001216 0.000000656 2 9 0.000000171 0.000001048 0.000000832 3 9 -0.000000810 0.000000217 -0.000000269 4 8 -0.000000426 -0.000000937 -0.000000067 5 7 -0.000001149 -0.000000719 0.000000057 6 7 0.000003241 -0.000000410 0.000000573 7 7 0.000001425 -0.000002289 0.000000785 8 7 -0.000000338 0.000000566 -0.000001504 9 7 -0.000000500 -0.000002225 -0.000002240 10 6 0.000001679 -0.000000190 -0.000000031 11 6 0.000002362 0.000000731 -0.000000302 12 6 -0.000000139 -0.000000579 0.000000868 13 6 0.000000126 0.000000786 0.000000210 14 6 0.000000123 0.000000756 0.000001262 15 6 -0.000000968 0.000000872 -0.000000049 16 6 -0.000000447 0.000001036 0.000000345 17 6 0.000000168 0.000000582 0.000000375 18 6 -0.000001048 -0.000000519 0.000001022 19 6 -0.000000154 -0.000002788 -0.000000875 20 6 -0.000000060 -0.000000529 0.000000150 21 6 0.000000644 -0.000000988 0.000000045 22 6 -0.000000369 -0.000001080 -0.000001052 23 6 -0.000000026 -0.000001582 -0.000001418 24 6 -0.000000592 -0.000001373 -0.000001365 25 6 0.000000204 -0.000001518 -0.000000364 26 6 -0.000000185 0.000001321 0.000000276 27 6 -0.000000858 0.000000293 0.000000308 28 6 -0.000000182 0.000000208 -0.000000206 29 6 -0.000000805 0.000001493 0.000000536 30 6 -0.000000299 0.000001255 0.000001317 31 6 0.000000843 0.000001151 0.000000504 32 1 0.000001198 -0.000001873 -0.000000459 33 1 0.000000781 0.000000146 0.000000565 34 1 -0.000000511 0.000000303 -0.000000496 35 1 -0.000000274 0.000001536 0.000000597 36 1 0.000000274 0.000000625 0.000000382 37 1 0.000000502 -0.000000441 0.000000038 38 1 0.000000343 -0.000001448 -0.000000620 39 1 -0.000000764 -0.000001686 -0.000001441 40 1 -0.000000644 -0.000000907 -0.000001004 41 1 -0.000000788 -0.000000152 -0.000000476 42 1 -0.000000420 0.000001262 0.000000211 43 1 0.000000119 0.000001786 0.000001011 44 1 0.000000902 0.000000959 0.000000755 45 1 0.000000678 0.000000333 0.000000564 46 1 -0.000001416 0.000000880 -0.000000286 47 1 -0.000001213 0.000001527 0.000000280 48 1 -0.000001217 0.000001344 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000000970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001935 RMS 0.000000350 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 3.64D-11 DEPred=-5.07D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00028 0.00222 0.00377 0.00500 0.00721 Eigenvalues --- 0.00768 0.00967 0.01071 0.01215 0.01343 Eigenvalues --- 0.01570 0.01669 0.01704 0.01842 0.01853 Eigenvalues --- 0.01945 0.02058 0.02075 0.02103 0.02133 Eigenvalues --- 0.02174 0.02185 0.02213 0.02241 0.02313 Eigenvalues --- 0.02414 0.02432 0.02610 0.02663 0.02869 Eigenvalues --- 0.02942 0.03431 0.03766 0.04266 0.04452 Eigenvalues --- 0.04676 0.04935 0.05125 0.05407 0.05521 Eigenvalues --- 0.05693 0.05837 0.06072 0.06843 0.07009 Eigenvalues --- 0.07304 0.08095 0.08494 0.09252 0.11142 Eigenvalues --- 0.11410 0.12617 0.13120 0.14070 0.14576 Eigenvalues --- 0.14826 0.15231 0.15371 0.15500 0.15671 Eigenvalues --- 0.15868 0.15897 0.15939 0.16102 0.16838 Eigenvalues --- 0.17210 0.17865 0.19096 0.20016 0.20331 Eigenvalues --- 0.20958 0.21188 0.21843 0.22032 0.22203 Eigenvalues --- 0.22486 0.22807 0.23167 0.23751 0.24041 Eigenvalues --- 0.24427 0.24849 0.26010 0.26831 0.27400 Eigenvalues --- 0.27926 0.28995 0.29478 0.29771 0.30978 Eigenvalues --- 0.31322 0.32226 0.32802 0.33407 0.33942 Eigenvalues --- 0.34212 0.34538 0.34640 0.34901 0.34964 Eigenvalues --- 0.35069 0.35295 0.35439 0.35517 0.35596 Eigenvalues --- 0.35667 0.35809 0.35935 0.36127 0.36308 Eigenvalues --- 0.36608 0.37190 0.37782 0.38727 0.40525 Eigenvalues --- 0.41495 0.42374 0.43068 0.43744 0.44265 Eigenvalues --- 0.44871 0.45750 0.46069 0.47194 0.47779 Eigenvalues --- 0.48023 0.48510 0.49033 0.49823 0.50363 Eigenvalues --- 0.51048 0.52422 0.53173 0.54704 0.58908 Eigenvalues --- 0.60910 0.63867 1.24887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-6.33329842D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02055 0.59638 0.03482 0.12503 0.22322 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 -0.00001 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91785 0.00000 0.00000 0.00000 0.00001 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 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-3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000024 0.000004 NO Predicted change in Energy=-1.086838D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991764 7.925945 6.672874 2 9 0 -2.016739 10.808376 2.836414 3 9 0 2.401838 9.484275 -0.008822 4 8 0 1.073544 8.395178 4.459978 5 7 0 1.118799 11.162720 5.088461 6 7 0 2.141126 10.899687 5.933425 7 7 0 2.716639 12.529605 4.474723 8 7 0 -0.509362 7.358215 6.484854 9 7 0 3.786691 4.284872 11.984555 10 6 0 3.070468 11.743863 5.526171 11 6 0 1.482724 12.129590 4.227300 12 6 0 -0.105878 10.394593 5.141455 13 6 0 -0.065424 9.168562 4.188088 14 6 0 -1.363909 8.315539 4.368352 15 6 0 -1.368317 7.099394 3.430980 16 6 0 -1.496645 7.856806 5.797010 17 6 0 -2.208048 7.236931 8.038222 18 6 0 -0.889388 7.009071 7.764262 19 6 0 2.996928 4.748066 11.272883 20 6 0 0.111148 6.432792 8.681738 21 6 0 -0.107146 6.404062 10.064317 22 6 0 0.833385 5.849641 10.917479 23 6 0 2.017883 5.320616 10.392512 24 6 0 2.251799 5.352526 9.013684 25 6 0 1.302027 5.905754 8.169082 26 6 0 0.056817 9.654382 2.746425 27 6 0 1.182315 9.332442 1.990226 28 6 0 1.304648 9.809499 0.695283 29 6 0 0.340829 10.608773 0.103117 30 6 0 -0.787654 10.936448 0.846315 31 6 0 -0.908130 10.458267 2.139706 32 1 0 4.035981 11.799225 6.008471 33 1 0 0.825747 12.505552 3.456218 34 1 0 0.919313 7.960267 5.317113 35 1 0 -2.220492 8.950645 4.131626 36 1 0 -2.756243 7.023415 8.943598 37 1 0 -1.010042 6.833138 10.484827 38 1 0 0.659249 5.832737 11.987172 39 1 0 3.171009 4.943619 8.610104 40 1 0 1.477343 5.927325 7.100004 41 1 0 1.958709 8.715611 2.422263 42 1 0 0.471853 10.964793 -0.911440 43 1 0 -1.573595 11.558397 0.434856 44 1 0 -0.944846 11.045782 4.893630 45 1 0 -0.215970 10.058800 6.173024 46 1 0 -0.485718 6.482545 3.612142 47 1 0 -2.261920 6.493579 3.598121 48 1 0 -1.360946 7.421090 2.387165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652292 4.243740 4.787554 0.000000 5 N 5.466608 3.876709 5.517759 2.838367 0.000000 6 N 5.978000 5.185330 6.114054 3.095697 1.352147 7 N 7.655810 5.296371 5.429117 4.448984 2.190466 8 N 2.553427 5.242796 7.427183 2.771463 4.367503 9 N 9.349803 12.646122 13.145064 8.993055 10.098444 10 C 7.255486 5.830060 6.015725 4.042049 2.082866 11 C 6.608518 3.990791 5.078109 3.763960 1.344945 12 C 4.094852 3.022552 5.800230 2.419320 1.446603 13 C 4.035062 2.885072 4.878639 1.403316 2.487915 14 C 2.848248 2.997875 5.891218 2.440475 3.845625 15 C 3.718688 3.811890 5.633291 2.949674 5.044165 16 C 1.734156 4.212766 7.180147 2.946756 4.274536 17 C 1.718466 6.312735 9.542354 4.991414 5.931342 18 C 2.540034 6.323711 8.796570 4.085668 5.333435 19 C 8.192890 11.534220 12.250008 7.963449 9.106165 20 C 3.986615 7.605357 9.491293 4.753990 6.024883 21 C 4.705214 8.676815 10.828243 6.063595 6.993348 22 C 6.079431 9.900297 11.621302 6.945269 7.892257 23 C 6.761657 10.172920 11.210317 6.748308 7.941756 24 C 6.292602 9.281454 9.924691 5.601987 7.102776 25 C 4.975586 7.967889 8.994082 4.472906 6.095859 26 C 5.262922 2.374749 3.622078 2.357030 2.981278 27 C 6.428714 3.623308 2.346589 2.643856 3.599029 28 C 7.598587 4.076004 1.343637 4.028230 4.600625 29 C 7.839991 3.615090 2.350486 4.941570 5.075997 30 C 6.918816 2.342551 3.607343 4.793816 4.656346 31 C 5.594980 1.355357 4.064569 3.683345 3.646896 32 H 8.051891 6.905009 6.651108 4.770891 3.124342 33 H 6.774443 3.368128 4.859906 4.238409 2.133845 34 H 4.139541 4.783931 5.734637 0.973455 3.216797 35 H 2.846544 2.273819 6.228483 3.356640 4.118212 36 H 2.454836 7.222915 10.621085 6.054077 6.856521 37 H 4.433106 8.678374 11.348397 6.563543 7.238647 38 H 6.778877 10.754267 12.659945 7.962185 8.729955 39 H 7.115258 9.728494 9.772158 5.791042 7.435775 40 H 4.914248 7.362844 8.002625 3.636357 5.619984 41 H 6.572553 4.511693 2.587930 2.244656 3.715159 42 H 8.874293 4.501552 2.594513 5.984738 6.037924 43 H 7.356547 2.554680 4.505874 5.763238 5.390880 44 H 4.133881 2.331835 6.137803 3.359710 2.076117 45 H 3.536094 3.864919 6.737820 2.713855 2.043654 46 H 4.210909 4.653879 5.519034 2.609270 5.163142 47 H 3.469647 4.388369 6.610971 3.934996 5.954095 48 H 4.613214 3.479310 4.914878 3.342475 5.238886 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457710 6.418020 0.000000 9 N 9.114815 11.203492 7.625498 0.000000 10 C 1.319911 1.359459 5.741791 9.892434 0.000000 11 C 2.203864 1.320521 5.641895 11.270443 2.087290 12 C 2.435439 3.601306 3.344714 9.965381 3.472421 13 C 3.303310 4.372487 2.957967 9.973671 4.272758 14 C 4.627369 5.866902 2.475137 10.039000 5.723429 15 C 5.746359 6.874842 3.182913 10.375899 6.757494 16 C 4.744587 6.429250 1.302479 8.885835 6.003423 17 C 6.063107 8.059992 2.305037 7.760483 7.381434 18 C 5.260501 7.368907 1.379567 6.862787 6.565650 19 C 8.190523 10.336629 6.483222 1.159634 9.053800 20 C 5.623805 7.852304 2.463278 5.388115 6.850011 21 C 6.506123 8.760114 3.726223 4.831174 7.694509 22 C 7.214842 9.469830 4.871030 3.508442 8.295336 23 C 7.143156 9.352968 5.080213 2.595390 8.126949 24 C 6.345962 8.504629 4.247562 3.510249 7.326811 25 C 5.535487 7.715233 2.868344 4.833078 6.647998 26 C 4.006506 4.281187 4.423663 11.317537 4.601630 27 C 4.350217 4.329980 5.192401 11.495537 4.677924 28 C 5.415379 4.865887 6.543589 12.811311 5.495212 29 C 6.108861 5.333386 7.212179 13.893677 6.176477 30 C 5.870075 5.289948 6.683885 13.756034 6.118665 31 C 4.887240 4.783481 5.352537 12.532885 5.380533 32 H 2.098876 2.150931 6.372571 9.604231 1.080692 33 H 3.231962 2.147883 6.119659 12.209804 3.147006 34 H 3.242353 4.981852 1.940928 8.135427 4.357381 35 H 5.105776 6.107531 3.316849 10.932712 6.143377 36 H 6.933314 8.957757 3.347534 7.717319 8.240873 37 H 6.868911 9.080707 4.065239 5.634847 8.084185 38 H 8.032297 10.272185 5.828227 3.489525 9.082946 39 H 6.610599 8.651879 4.887954 3.492840 7.467534 40 H 5.150330 7.212355 2.524451 5.647086 6.232745 41 H 4.139048 4.396999 4.943536 10.696280 4.476668 42 H 7.045771 6.041395 8.287060 14.896852 6.985885 43 H 6.668381 5.972426 7.441546 14.663983 6.893707 44 H 3.259714 3.972868 4.039776 10.880191 4.124338 45 H 2.514040 4.193959 2.734315 9.117754 3.749470 46 H 5.639132 6.896816 3.003304 9.653007 6.632604 47 H 6.652386 7.873251 3.486013 10.573380 7.727691 48 H 6.077919 6.861597 4.185714 11.333310 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341555 1.553608 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836559 3.921455 2.559726 1.535478 0.000000 16 C 5.440341 2.967212 2.521453 1.506360 2.487617 17 C 7.216858 4.772967 4.810984 3.917131 4.685161 18 C 6.660085 4.353707 4.258091 3.669365 4.360603 19 C 10.316005 8.894105 8.894555 8.911584 9.277907 20 C 7.360485 5.317572 5.263886 4.932122 5.495783 21 C 8.329473 6.337106 6.494172 6.138177 6.787871 22 C 9.198799 7.409539 7.556970 7.334837 7.902977 23 C 9.200997 7.604551 7.592215 7.529714 7.943130 24 C 8.332439 6.780505 6.574042 6.590289 6.879199 25 C 7.369290 5.594498 5.325801 5.230663 5.568224 26 C 3.217584 2.512081 1.526223 2.538033 3.004594 27 C 3.594270 3.566210 2.532649 3.629440 3.683477 28 C 4.229618 4.701102 3.806256 4.779597 4.687585 29 C 4.541552 5.062635 4.350430 5.133934 5.129483 30 C 4.243732 4.382539 3.848959 4.427863 4.662686 31 C 3.587137 3.107758 2.563077 3.125040 3.627835 32 H 3.130628 4.458666 5.201511 6.632110 7.611722 33 H 1.080525 2.857288 3.530627 4.814851 5.834475 34 H 4.346076 2.647229 1.924677 2.497894 3.087369 35 H 4.881460 2.752514 2.166793 1.092306 2.155049 36 H 8.141580 5.731105 5.870011 4.953893 5.685161 37 H 8.568718 6.484836 6.781993 6.303491 7.067956 38 H 10.027167 8.261948 8.513435 8.264617 8.883910 39 H 8.584722 7.244490 6.919456 7.065960 7.216382 40 H 6.835243 5.128254 4.622229 4.608493 4.788869 41 H 3.891011 3.804669 2.724045 3.871319 3.833898 42 H 5.365190 6.107082 5.433259 6.185853 6.097881 43 H 4.904078 5.065640 4.698153 5.102204 5.376022 44 H 2.740754 1.090564 2.189777 2.811717 4.229970 45 H 3.310524 1.090418 2.180632 2.759269 4.195806 46 H 6.011847 4.217488 2.779037 2.168627 1.091927 47 H 6.795796 4.716812 3.511152 2.172376 1.092462 48 H 5.800218 4.242998 2.824068 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735739 6.614323 5.703159 0.000000 20 C 3.596452 2.537602 1.474765 4.228483 0.000000 21 C 4.717105 3.035214 2.503636 3.719977 1.400001 22 C 5.973019 4.411918 3.775580 2.453711 2.420792 23 C 6.316866 5.203214 4.267411 1.435757 2.792727 24 C 5.537982 4.938902 3.764605 2.454500 2.420651 25 C 4.155225 3.756299 2.486662 3.721090 1.399563 26 C 3.866600 6.243140 5.750797 10.267263 6.753483 27 C 4.883230 7.243203 6.559688 10.510807 7.371004 28 C 6.139045 8.536737 7.913700 11.847681 8.752716 29 C 6.585595 8.990661 8.553621 12.890556 9.543810 30 C 5.873350 8.211423 7.955666 12.701671 9.082104 31 C 4.526569 6.845384 6.597949 11.457347 7.748648 32 H 6.796862 7.995144 7.091378 8.860729 7.165841 33 H 5.699443 7.612952 7.191122 11.224655 8.043328 34 H 2.465332 4.208092 3.188215 7.078554 3.782461 35 H 2.119892 4.265966 4.328694 9.791870 5.699092 36 H 3.490292 1.079728 2.208209 6.610731 2.939274 37 H 4.822893 2.753932 2.728916 4.585234 2.160665 38 H 6.860236 5.078126 4.649194 2.674222 3.403877 39 H 6.179575 5.875422 4.633397 2.675619 3.403751 40 H 3.776942 4.022117 2.685670 4.594857 2.150317 41 H 4.905705 7.147542 6.289745 9.754630 6.914172 42 H 7.651005 10.058592 9.631642 13.909761 10.615941 43 H 6.516165 8.768625 8.653595 13.591657 9.855011 44 H 3.360081 5.098184 4.953649 9.792532 6.061729 45 H 2.574936 3.925594 3.505193 8.033380 4.421379 46 H 2.772042 4.808919 4.204793 8.592101 5.104853 47 H 2.697990 4.502219 4.416595 9.465954 5.610553 48 H 3.440248 5.717162 5.413437 10.251444 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046836 9.004995 7.912171 6.708798 27 C 8.684991 9.588927 9.348333 8.143249 7.066456 28 C 10.068215 10.972504 10.709575 9.484593 8.431898 29 C 10.821543 11.825497 11.689686 10.520369 9.386271 30 C 10.294521 11.398760 11.425343 10.350091 9.126750 31 C 8.937428 10.065864 10.152133 9.127175 7.871693 32 H 7.919797 8.351799 8.078670 7.333113 6.846587 33 H 9.042425 9.998582 10.057667 9.169779 8.123747 34 H 5.100131 5.985502 5.825314 4.715980 3.535707 35 H 6.793242 8.061650 8.386872 7.535406 6.162837 36 H 2.942333 4.261383 5.271731 5.279892 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401232 38 H 2.147357 1.083906 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083988 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246940 9.035975 8.663392 7.405612 6.430588 42 H 11.899696 12.892588 12.728954 11.540098 10.427798 43 H 11.020171 12.176570 12.286722 11.258009 10.001992 44 H 6.998808 8.151610 8.473074 7.720527 6.495915 45 H 5.339581 6.428688 6.726408 6.025633 4.851429 46 H 6.463748 7.450407 7.320622 6.160163 4.928938 47 H 6.816360 7.972991 8.115190 7.141708 5.825886 48 H 7.845063 8.947111 8.939466 7.825704 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442794 2.786062 2.381292 1.390391 0.000000 31 C 1.394798 2.379030 2.720964 2.393793 1.384208 32 H 5.574499 5.511327 6.296757 7.067145 7.117562 33 H 3.037141 3.513531 3.888549 3.882809 3.446265 34 H 3.197243 3.608353 4.992940 5.876647 5.635550 35 H 2.756840 4.038621 4.997269 5.053577 4.097524 36 H 7.296591 8.318247 9.606654 10.029993 9.206148 37 H 8.305448 9.122017 10.490552 11.129249 10.477954 38 H 10.017948 10.604738 11.989075 12.811818 12.339371 39 H 8.140774 8.187763 9.476522 10.605316 10.576456 40 H 5.904448 6.147496 7.491432 8.494943 8.326473 41 H 2.145592 1.081631 2.146356 3.402945 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162606 43 H 3.409820 3.868991 3.377980 2.162604 1.083431 44 H 2.747691 3.986239 4.920847 4.979252 4.051841 45 H 3.461148 4.469742 5.690349 6.120152 5.428712 46 H 3.332321 3.678976 4.773060 5.479251 5.251496 47 H 4.011559 4.744178 5.669409 5.993678 5.430007 48 H 2.669591 3.206089 3.958832 4.274838 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419482 0.000000 33 H 2.988463 4.161550 0.000000 34 H 4.435704 4.992915 4.912362 0.000000 35 H 2.821872 7.126038 4.730022 3.499230 0.000000 36 H 7.842619 8.806682 8.543759 5.247742 5.211173 37 H 9.099065 8.376285 9.216710 5.630107 6.805306 38 H 10.992033 9.096492 10.831960 7.005976 8.928822 39 H 9.429569 7.383496 9.446991 5.001409 8.073494 40 H 7.129129 6.497484 7.548168 2.760970 5.623675 41 H 3.366816 5.165716 4.088560 3.167183 4.521381 42 H 3.386800 7.828439 4.644956 6.929811 6.061191 43 H 2.135333 7.911418 3.972729 6.557253 4.570006 44 H 2.816136 5.159378 2.707782 3.629715 2.568564 45 H 4.111728 4.597308 3.801684 2.534817 3.068130 46 H 4.260618 7.379380 6.166107 2.657951 3.061180 47 H 4.436042 8.580398 6.760003 3.902096 2.514661 48 H 3.080702 7.836373 5.637043 3.751651 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336837 0.000000 38 H 4.727223 2.458531 0.000000 39 H 6.290396 4.956416 4.301634 0.000000 40 H 4.745892 4.297046 4.956070 2.473173 0.000000 41 H 8.223267 8.795574 10.074078 7.347583 5.466948 42 H 11.094001 12.212350 13.883347 11.584463 9.516845 43 H 9.714083 11.119694 13.085289 11.536951 9.243452 44 H 5.988559 7.000864 8.948032 8.245534 6.077309 45 H 4.831422 5.443078 7.240852 6.601217 4.560229 46 H 5.819987 6.901567 8.477873 6.381189 4.040676 47 H 5.394368 7.007797 8.907644 7.552421 5.154213 48 H 6.715043 8.126558 9.938017 8.087116 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468555 5.975988 4.531972 0.000000 45 H 4.538898 7.175204 6.084284 1.772636 0.000000 46 H 3.518185 6.439743 6.086288 4.761947 4.406868 47 H 4.912614 6.913857 6.011025 4.912798 4.850448 48 H 3.563303 5.176658 4.579743 4.426499 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513129218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088597157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000019 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000144 0.000001113 0.000001056 2 9 0.000000630 0.000001462 0.000000863 3 9 -0.000000721 0.000000104 -0.000000424 4 8 0.000000117 -0.000000209 -0.000000238 5 7 0.000001118 -0.000000773 0.000000064 6 7 0.000001305 -0.000001065 -0.000000032 7 7 0.000001973 -0.000000588 -0.000000327 8 7 0.000000087 0.000000075 0.000000163 9 7 0.000000278 -0.000003320 -0.000001081 10 6 0.000000392 -0.000000872 0.000000368 11 6 0.000001451 -0.000000454 0.000001276 12 6 0.000000988 0.000000377 -0.000000194 13 6 -0.000000096 0.000000820 0.000000534 14 6 -0.000000827 0.000001006 0.000000150 15 6 -0.000001352 0.000001276 -0.000000021 16 6 -0.000000119 0.000000806 0.000000404 17 6 0.000000547 0.000000655 0.000000139 18 6 -0.000000519 -0.000000265 0.000000275 19 6 -0.000001189 -0.000001522 -0.000002532 20 6 -0.000000408 -0.000000397 -0.000000343 21 6 0.000000022 -0.000000606 -0.000001026 22 6 0.000000823 -0.000001828 -0.000000492 23 6 -0.000000023 -0.000001510 -0.000000784 24 6 -0.000000426 -0.000001376 -0.000000935 25 6 -0.000000412 -0.000001235 -0.000000496 26 6 -0.000000943 0.000000909 0.000000187 27 6 -0.000000570 0.000000329 0.000000021 28 6 -0.000000069 0.000000522 0.000000236 29 6 -0.000000922 0.000001249 0.000000231 30 6 -0.000000155 0.000001439 0.000000886 31 6 0.000000211 0.000001166 0.000001215 32 1 0.000001421 -0.000001813 -0.000000501 33 1 0.000001176 0.000000414 0.000000501 34 1 -0.000000433 -0.000000012 -0.000000539 35 1 0.000000034 0.000001195 0.000000852 36 1 0.000000284 0.000000613 0.000000434 37 1 0.000000426 -0.000000413 -0.000000055 38 1 0.000000472 -0.000001401 -0.000000705 39 1 -0.000000941 -0.000001802 -0.000001291 40 1 -0.000000704 -0.000000766 -0.000000813 41 1 -0.000000514 -0.000000329 -0.000000189 42 1 -0.000000461 0.000001182 0.000000298 43 1 0.000000120 0.000001736 0.000001181 44 1 0.000000523 0.000000792 0.000001038 45 1 0.000000967 -0.000000095 0.000000361 46 1 -0.000001014 0.000000508 -0.000000169 47 1 -0.000001247 0.000001570 0.000000212 48 1 -0.000001158 0.000001333 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000928 RMS 0.000000198 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -9.55D-12 DEPred=-1.09D-10 R= 8.79D-02 Trust test= 8.79D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00392 0.00423 0.00620 0.00803 Eigenvalues --- 0.00974 0.01015 0.01177 0.01235 0.01594 Eigenvalues --- 0.01692 0.01741 0.01827 0.01876 0.01937 Eigenvalues --- 0.02037 0.02106 0.02126 0.02144 0.02155 Eigenvalues --- 0.02206 0.02230 0.02273 0.02298 0.02342 Eigenvalues --- 0.02451 0.02529 0.02638 0.02702 0.02806 Eigenvalues --- 0.03098 0.03352 0.04054 0.04478 0.04907 Eigenvalues --- 0.05010 0.05146 0.05305 0.05464 0.05634 Eigenvalues --- 0.05840 0.06015 0.06147 0.06576 0.06921 Eigenvalues --- 0.07867 0.08596 0.08839 0.09196 0.11406 Eigenvalues --- 0.11836 0.13223 0.13459 0.14327 0.14476 Eigenvalues --- 0.14860 0.15165 0.15506 0.15638 0.15776 Eigenvalues --- 0.15924 0.15944 0.15974 0.16482 0.16949 Eigenvalues --- 0.17792 0.18464 0.19052 0.20511 0.20737 Eigenvalues --- 0.21476 0.21605 0.22193 0.22337 0.22470 Eigenvalues --- 0.22900 0.23016 0.23406 0.24256 0.24615 Eigenvalues --- 0.24832 0.25587 0.26124 0.27264 0.27772 Eigenvalues --- 0.28212 0.29387 0.29726 0.29935 0.31190 Eigenvalues --- 0.31505 0.32797 0.33490 0.33729 0.34414 Eigenvalues --- 0.34507 0.34677 0.34917 0.34977 0.35196 Eigenvalues --- 0.35403 0.35473 0.35559 0.35568 0.35681 Eigenvalues --- 0.35715 0.35975 0.36218 0.36395 0.36744 Eigenvalues --- 0.37009 0.37336 0.38097 0.39782 0.40888 Eigenvalues --- 0.41217 0.42973 0.43409 0.43940 0.44786 Eigenvalues --- 0.45108 0.45963 0.46192 0.47534 0.47951 Eigenvalues --- 0.48141 0.49112 0.49137 0.49801 0.50774 Eigenvalues --- 0.51655 0.53091 0.53914 0.55168 0.59447 Eigenvalues --- 0.61038 0.63283 1.25845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-2.09835947D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15637 0.03732 0.57106 0.03135 0.20390 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000001 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=-3.318529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925944 6.672877 2 9 0 -2.016730 10.808388 2.836419 3 9 0 2.401835 9.484257 -0.008823 4 8 0 1.073544 8.395178 4.459979 5 7 0 1.118801 11.162723 5.088455 6 7 0 2.141133 10.899695 5.933415 7 7 0 2.716631 12.529620 4.474714 8 7 0 -0.509363 7.358210 6.484854 9 7 0 3.786685 4.284869 11.984558 10 6 0 3.070467 11.743879 5.526161 11 6 0 1.482718 12.129599 4.227297 12 6 0 -0.105873 10.394593 5.141458 13 6 0 -0.065424 9.168563 4.188090 14 6 0 -1.363910 8.315542 4.368354 15 6 0 -1.368318 7.099398 3.430980 16 6 0 -1.496645 7.856806 5.797013 17 6 0 -2.208049 7.236926 8.038222 18 6 0 -0.889390 7.009064 7.764261 19 6 0 2.996927 4.748068 11.272883 20 6 0 0.111146 6.432786 8.681737 21 6 0 -0.107150 6.404053 10.064315 22 6 0 0.833383 5.849636 10.917479 23 6 0 2.017884 5.320619 10.392512 24 6 0 2.251801 5.352530 9.013686 25 6 0 1.302027 5.905752 8.169083 26 6 0 0.056818 9.654383 2.746427 27 6 0 1.182313 9.332435 1.990227 28 6 0 1.304648 9.809490 0.695284 29 6 0 0.340831 10.608768 0.103117 30 6 0 -0.787648 10.936451 0.846318 31 6 0 -0.908124 10.458273 2.139710 32 1 0 4.035984 11.799243 6.008454 33 1 0 0.825735 12.505563 3.456220 34 1 0 0.919310 7.960263 5.317110 35 1 0 -2.220493 8.950648 4.131630 36 1 0 -2.756243 7.023409 8.943599 37 1 0 -1.010049 6.833124 10.484823 38 1 0 0.659245 5.832730 11.987171 39 1 0 3.171013 4.943627 8.610107 40 1 0 1.477344 5.927324 7.100005 41 1 0 1.958703 8.715597 2.422263 42 1 0 0.471855 10.964784 -0.911442 43 1 0 -1.573587 11.558402 0.434859 44 1 0 -0.944847 11.045778 4.893648 45 1 0 -0.215950 10.058793 6.173026 46 1 0 -0.485721 6.482545 3.612144 47 1 0 -2.261923 6.493586 3.598116 48 1 0 -1.360941 7.421096 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652293 4.243739 4.787550 0.000000 5 N 5.466615 3.876696 5.517760 2.838369 0.000000 6 N 5.978012 5.185320 6.114052 3.095701 1.352148 7 N 7.655817 5.296353 5.429129 4.448996 2.190467 8 N 2.553427 5.242801 7.427180 2.771465 4.367513 9 N 9.349800 12.646121 13.145062 8.993057 10.098452 10 C 7.255496 5.830045 6.015731 4.042060 2.082865 11 C 6.608522 3.990773 5.078122 3.763969 1.344945 12 C 4.094855 3.022550 5.800233 2.419317 1.446603 13 C 4.035064 2.885071 4.878638 1.403316 2.487915 14 C 2.848249 2.997879 5.891215 2.440475 3.845626 15 C 3.718690 3.811895 5.633280 2.949673 5.044164 16 C 1.734157 4.212771 7.180144 2.946757 4.274541 17 C 1.718466 6.312741 9.542351 4.991415 5.931352 18 C 2.540033 6.323716 8.796566 4.085671 5.333447 19 C 8.192886 11.534217 12.250001 7.963447 9.106169 20 C 3.986614 7.605360 9.491289 4.753992 6.024895 21 C 4.705210 8.676817 10.828240 6.063597 6.993360 22 C 6.079428 9.900298 11.621299 6.945270 7.892267 23 C 6.761655 10.172918 11.210311 6.748307 7.941760 24 C 6.292601 9.281453 9.924684 5.601986 7.102779 25 C 4.975586 7.967891 8.994077 4.472907 6.095866 26 C 5.262924 2.374747 3.622078 2.357029 2.981274 27 C 6.428713 3.623307 2.346590 2.643853 3.599029 28 C 7.598587 4.076004 1.343637 4.028227 4.600623 29 C 7.839992 3.615090 2.350488 4.941567 5.075992 30 C 6.918820 2.342550 3.607344 4.793813 4.656337 31 C 5.594984 1.355356 4.064570 3.683343 3.646886 32 H 8.051903 6.904994 6.651107 4.770900 3.124341 33 H 6.774444 3.368109 4.859929 4.238420 2.133845 34 H 4.139540 4.783929 5.734632 0.973454 3.216805 35 H 2.846544 2.273827 6.228483 3.356641 4.118213 36 H 2.454836 7.222921 10.621083 6.054078 6.856531 37 H 4.433101 8.678377 11.348395 6.563546 7.238662 38 H 6.778874 10.754268 12.659942 7.962186 8.729965 39 H 7.115259 9.728493 9.772150 5.791040 7.435776 40 H 4.914250 7.362846 8.002618 3.636358 5.619991 41 H 6.572549 4.511692 2.587930 2.244651 3.715164 42 H 8.874294 4.501552 2.594514 5.984736 6.037920 43 H 7.356551 2.554679 4.505875 5.763235 5.390870 44 H 4.133871 2.331840 6.137822 3.359711 2.076119 45 H 3.536105 3.864925 6.737814 2.713842 2.043652 46 H 4.210908 4.653885 5.519026 2.609271 5.163144 47 H 3.469651 4.388373 6.610957 3.934997 5.954095 48 H 4.613218 3.479315 4.914863 3.342470 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457727 6.418036 0.000000 9 N 9.114828 11.203513 7.625497 0.000000 10 C 1.319911 1.359459 5.741809 9.892456 0.000000 11 C 2.203863 1.320521 5.641906 11.270455 2.087289 12 C 2.435438 3.601308 3.344718 9.965378 3.472420 13 C 3.303312 4.372492 2.957970 9.973672 4.272762 14 C 4.627374 5.866906 2.475138 10.039000 5.723435 15 C 5.746362 6.874845 3.182913 10.375901 6.757499 16 C 4.744598 6.429258 1.302478 8.885833 6.003433 17 C 6.063124 8.060005 2.305037 7.760479 7.381450 18 C 5.260520 7.368924 1.379567 6.862785 6.565670 19 C 8.190532 10.336645 6.483220 1.159634 9.053817 20 C 5.623824 7.852324 2.463277 5.388113 6.850033 21 C 6.506144 8.760134 3.726222 4.831172 7.694533 22 C 7.214860 9.469849 4.871029 3.508439 8.295357 23 C 7.143166 9.352982 5.080211 2.595389 8.126966 24 C 6.345971 8.504643 4.247561 3.510249 7.326826 25 C 5.535501 7.715251 2.868344 4.833077 6.648018 26 C 4.006502 4.281188 4.423665 11.317537 4.601629 27 C 4.350216 4.329989 5.192399 11.495536 4.677929 28 C 5.415374 4.865891 6.543587 12.811310 5.495212 29 C 6.108854 5.333381 7.212179 13.893676 6.176471 30 C 5.870065 5.289936 6.683886 13.756033 6.118653 31 C 4.887231 4.783469 5.352540 12.532884 5.380522 32 H 2.098875 2.150930 6.372590 9.604259 1.080692 33 H 3.231962 2.147882 6.119669 12.209815 3.147005 34 H 3.242367 4.981869 1.940928 8.135430 4.357399 35 H 5.105780 6.107532 3.316849 10.932711 6.143379 36 H 6.933331 8.957769 3.347534 7.717314 8.240889 37 H 6.868935 9.080728 4.065237 5.634844 8.084210 38 H 8.032315 10.272204 5.828226 3.489522 9.082969 39 H 6.610604 8.651892 4.887953 3.492840 7.467547 40 H 5.150342 7.212372 2.524451 5.647085 6.232764 41 H 4.139052 4.397020 4.943531 10.696278 4.476683 42 H 7.045764 6.041391 8.287060 14.896851 6.985879 43 H 6.668370 5.972409 7.441548 14.663982 6.893693 44 H 3.259713 3.972872 4.039770 10.880179 4.124338 45 H 2.514034 4.193957 2.734314 9.117740 3.749464 46 H 5.639138 6.896825 3.003300 9.653008 6.632614 47 H 6.652392 7.873254 3.486015 10.573387 7.727698 48 H 6.077915 6.861594 4.185712 11.333310 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761325 2.550059 1.564036 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967214 2.521455 1.506361 2.487618 17 C 7.216866 4.772971 4.810986 3.917131 4.685162 18 C 6.660096 4.353711 4.258094 3.669365 4.360603 19 C 10.316013 8.894099 8.894553 8.911582 9.277907 20 C 7.360498 5.317574 5.263888 4.932123 5.495783 21 C 8.329486 6.337108 6.494173 6.138176 6.787870 22 C 9.198810 7.409538 7.556971 7.334836 7.902977 23 C 9.201005 7.604546 7.592214 7.529713 7.943132 24 C 8.332447 6.780500 6.574042 6.590290 6.879202 25 C 7.369301 5.594496 5.325802 5.230664 5.568227 26 C 3.217585 2.512081 1.526222 2.538033 3.004592 27 C 3.594280 3.566211 2.532647 3.629437 3.683469 28 C 4.229625 4.701104 3.806255 4.779595 4.687577 29 C 4.541551 5.062636 4.350429 5.133933 5.129477 30 C 4.243722 4.382539 3.848957 4.427864 4.662684 31 C 3.587126 3.107757 2.563075 3.125043 3.627836 32 H 3.130627 4.458666 5.201514 6.632115 7.611727 33 H 1.080525 2.857291 3.530632 4.814853 5.834476 34 H 4.346088 2.647228 1.924676 2.497890 3.087364 35 H 4.881460 2.752516 2.166794 1.092306 2.155049 36 H 8.141588 5.731109 5.870014 4.953894 5.685163 37 H 8.568732 6.484840 6.781995 6.303489 7.067953 38 H 10.027178 8.261948 8.513436 8.264616 8.883910 39 H 8.584728 7.244483 6.919455 7.065961 7.216386 40 H 6.835254 5.128253 4.622231 4.608495 4.788872 41 H 3.891030 3.804671 2.724043 3.871314 3.833885 42 H 5.365191 6.107084 5.433258 6.185851 6.097874 43 H 4.904065 5.065640 4.698152 5.102205 5.376020 44 H 2.740759 1.090564 2.189780 2.811715 4.229969 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011853 4.217487 2.779039 2.168628 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800213 4.242994 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614320 5.703156 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717103 3.035211 2.503634 3.719976 1.400000 22 C 5.973017 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537981 4.938901 3.764605 2.454498 2.420650 25 C 4.155225 3.756299 2.486662 3.721088 1.399563 26 C 3.866601 6.243142 5.750798 10.267260 6.753484 27 C 4.883228 7.243201 6.559686 10.510802 7.371002 28 C 6.139044 8.536737 7.913699 11.847675 8.752715 29 C 6.585595 8.990662 8.553621 12.890552 9.543809 30 C 5.873352 8.211426 7.955668 12.701667 9.082104 31 C 4.526572 6.845388 6.597952 11.457344 7.748650 32 H 6.796874 7.995163 7.091401 8.860752 7.165868 33 H 5.699447 7.612957 7.191131 11.224662 8.043338 34 H 2.465330 4.208093 3.188216 7.078554 3.782464 35 H 2.119893 4.265966 4.328694 9.791867 5.699091 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822890 2.753927 2.728914 4.585233 2.160664 38 H 6.860233 5.078123 4.649193 2.674221 3.403876 39 H 6.179575 5.875422 4.633396 2.675617 3.403750 40 H 3.776943 4.022117 2.685670 4.594855 2.150317 41 H 4.905699 7.147537 6.289740 9.754624 6.914167 42 H 7.651005 10.058593 9.631642 13.909757 10.615941 43 H 6.516167 8.768628 8.653597 13.591653 9.855012 44 H 3.360073 5.098175 4.953641 9.792517 6.061719 45 H 2.574939 3.925602 3.505196 8.033363 4.421374 46 H 2.772041 4.808916 4.204789 8.592100 5.104851 47 H 2.697993 4.502222 4.416598 9.465960 5.610558 48 H 3.440249 5.717163 5.413436 10.251442 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008933 9.046836 9.004993 7.912169 6.708798 27 C 8.684989 9.588925 9.348329 8.143245 7.066453 28 C 10.068213 10.972502 10.709571 9.484588 8.431895 29 C 10.821542 11.825496 11.689682 10.520365 9.386270 30 C 10.294522 11.398759 11.425340 10.350088 9.126749 31 C 8.937429 10.065864 10.152131 9.127173 7.871693 32 H 7.919826 8.351826 8.078692 7.333132 6.846610 33 H 9.042434 9.998590 10.057673 9.169785 8.123757 34 H 5.100134 5.985504 5.825315 4.715981 3.535709 35 H 6.793241 8.061648 8.386870 7.535406 6.162838 36 H 2.942329 4.261379 5.271729 5.279891 4.280022 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246936 9.035971 8.663386 7.405605 6.430583 42 H 11.899695 12.892587 12.728951 11.540094 10.427795 43 H 11.020172 12.176569 12.286719 11.258007 10.001992 44 H 6.998796 8.151597 8.473059 7.720515 6.495906 45 H 5.339578 6.428681 6.726394 6.025617 4.851417 46 H 6.463744 7.450405 7.320622 6.160164 4.928938 47 H 6.816363 7.972996 8.115197 7.141717 5.825893 48 H 7.845061 8.947110 8.939465 7.825704 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574495 5.511327 6.296752 7.067134 7.117547 33 H 3.037147 3.513549 3.888565 3.882816 3.446259 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756841 4.038621 4.997270 5.053579 4.097527 36 H 7.296593 8.318245 9.606653 10.029994 9.206151 37 H 8.305449 9.122016 10.490551 11.129249 10.477955 38 H 10.017948 10.604736 11.989073 12.811817 12.339370 39 H 8.140773 8.187758 9.476517 10.605311 10.576453 40 H 5.904448 6.147493 7.491428 8.494941 8.326472 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986253 4.920864 4.979270 4.051857 45 H 3.461145 4.469736 5.690345 6.120152 5.428714 46 H 3.332322 3.678970 4.773055 5.479249 5.251497 47 H 4.011555 4.744168 5.669399 5.993669 5.430002 48 H 2.669584 3.206075 3.958820 4.274828 3.880798 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992932 4.912374 0.000000 35 H 2.821877 7.126041 4.730021 3.499227 0.000000 36 H 7.842623 8.806702 8.543763 5.247743 5.211173 37 H 9.099067 8.376316 9.216720 5.630109 6.805303 38 H 10.992032 9.096521 10.831968 7.005979 8.928820 39 H 9.429566 7.383512 9.446997 5.001409 8.073494 40 H 7.129129 6.497504 7.548178 2.760971 5.623676 41 H 3.366816 5.165727 4.088584 3.167176 4.521378 42 H 3.386801 7.828428 4.644965 6.929807 6.061192 43 H 2.135332 7.911400 3.972717 6.557249 4.570009 44 H 2.816148 5.159378 2.707790 3.629712 2.568563 45 H 4.111730 4.597302 3.801687 2.534804 3.068139 46 H 4.260621 7.379389 6.166114 2.657945 3.061181 47 H 4.436041 8.580405 6.760002 3.902093 2.514658 48 H 3.080701 7.836369 5.637040 3.751642 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727219 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745892 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795571 10.074074 7.347576 5.466941 42 H 11.094002 12.212351 13.883346 11.584459 9.516843 43 H 9.714087 11.119695 13.085288 11.536948 9.243452 44 H 5.988548 7.000854 8.948019 8.245522 6.077302 45 H 4.831430 5.443081 7.240846 6.601197 4.560216 46 H 5.819984 6.901562 8.477870 6.381192 4.040677 47 H 5.394373 7.007797 8.907648 7.552432 5.154221 48 H 6.715046 8.126555 9.938015 8.087117 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976008 4.531986 0.000000 45 H 4.538888 7.175205 6.084288 1.772636 0.000000 46 H 3.518173 6.439739 6.086289 4.761948 4.406863 47 H 4.912601 6.913845 6.011020 4.912795 4.850450 48 H 3.563285 5.176647 4.579740 4.426501 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510312546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085780537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2783 373. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 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 0.000000056 0.000001238 0.000000803 2 9 0.000000308 0.000001549 0.000001057 3 9 -0.000000905 0.000000314 -0.000000322 4 8 -0.000000128 -0.000000201 -0.000000322 5 7 0.000001004 -0.000000382 0.000000340 6 7 0.000001049 -0.000000953 0.000000238 7 7 0.000001379 -0.000000894 0.000000480 8 7 0.000000155 0.000000326 0.000000039 9 7 0.000000014 -0.000002829 -0.000001685 10 6 0.000001420 -0.000001168 -0.000000494 11 6 0.000001316 -0.000000100 0.000000423 12 6 0.000000572 0.000000426 0.000000423 13 6 -0.000000164 0.000000558 0.000000460 14 6 -0.000000314 0.000000998 0.000000243 15 6 -0.000001203 0.000001180 0.000000144 16 6 -0.000000509 0.000000677 0.000000033 17 6 0.000000082 0.000000636 0.000000260 18 6 -0.000000253 -0.000000173 0.000000223 19 6 -0.000000460 -0.000002270 -0.000001227 20 6 -0.000000236 -0.000000570 -0.000000469 21 6 0.000000153 -0.000000627 -0.000000356 22 6 0.000000202 -0.000001368 -0.000000526 23 6 -0.000000071 -0.000001766 -0.000001021 24 6 -0.000000476 -0.000001542 -0.000001140 25 6 -0.000000461 -0.000000920 -0.000000922 26 6 0.000000047 0.000000446 0.000000253 27 6 -0.000000440 0.000000355 -0.000000118 28 6 -0.000000771 0.000000525 0.000000179 29 6 -0.000000242 0.000000973 0.000000270 30 6 -0.000000050 0.000001438 0.000000525 31 6 -0.000000207 0.000001241 0.000000921 32 1 0.000001451 -0.000001679 -0.000000190 33 1 0.000001219 0.000000116 0.000000554 34 1 -0.000000237 -0.000000249 -0.000000149 35 1 -0.000000058 0.000001387 0.000000743 36 1 0.000000257 0.000000644 0.000000376 37 1 0.000000505 -0.000000406 -0.000000001 38 1 0.000000468 -0.000001413 -0.000000629 39 1 -0.000000697 -0.000001907 -0.000001448 40 1 -0.000000649 -0.000000770 -0.000000835 41 1 -0.000000656 -0.000000033 -0.000000296 42 1 -0.000000514 0.000001230 0.000000524 43 1 0.000000002 0.000001879 0.000001080 44 1 0.000001027 0.000000567 0.000000809 45 1 0.000000791 0.000000102 0.000000500 46 1 -0.000001258 0.000000677 -0.000000217 47 1 -0.000001308 0.000001439 0.000000220 48 1 -0.000001213 0.000001294 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 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 0.000000440 RMS 0.000000087 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -6.91D-11 DEPred=-3.32D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00016 0.00245 0.00329 0.00396 0.00604 Eigenvalues --- 0.00736 0.00891 0.00950 0.01271 0.01442 Eigenvalues --- 0.01582 0.01677 0.01793 0.01852 0.01913 Eigenvalues --- 0.01945 0.02014 0.02075 0.02112 0.02139 Eigenvalues --- 0.02162 0.02215 0.02238 0.02266 0.02314 Eigenvalues --- 0.02387 0.02414 0.02564 0.02704 0.02768 Eigenvalues --- 0.03082 0.03276 0.03596 0.04059 0.04459 Eigenvalues --- 0.04790 0.04894 0.05203 0.05426 0.05475 Eigenvalues --- 0.05689 0.05756 0.05969 0.06585 0.07083 Eigenvalues --- 0.07813 0.08440 0.08885 0.09290 0.10625 Eigenvalues --- 0.11651 0.12612 0.13052 0.13632 0.14434 Eigenvalues --- 0.14491 0.15170 0.15400 0.15591 0.15697 Eigenvalues --- 0.15832 0.15848 0.15953 0.16285 0.16466 Eigenvalues --- 0.16994 0.18144 0.18854 0.19654 0.20477 Eigenvalues --- 0.20740 0.21651 0.21846 0.22131 0.22260 Eigenvalues --- 0.22540 0.22908 0.23227 0.23304 0.24362 Eigenvalues --- 0.24913 0.25033 0.25464 0.26971 0.27116 Eigenvalues --- 0.28002 0.28550 0.29583 0.30042 0.30342 Eigenvalues --- 0.31646 0.32289 0.33149 0.33866 0.34214 Eigenvalues --- 0.34331 0.34531 0.34773 0.34827 0.35129 Eigenvalues --- 0.35318 0.35446 0.35558 0.35587 0.35669 Eigenvalues --- 0.35688 0.36000 0.36123 0.36530 0.36910 Eigenvalues --- 0.37188 0.37539 0.38823 0.39774 0.39818 Eigenvalues --- 0.40735 0.42762 0.42966 0.43673 0.44124 Eigenvalues --- 0.44636 0.45828 0.46108 0.47128 0.47637 Eigenvalues --- 0.48114 0.48427 0.48989 0.49993 0.50321 Eigenvalues --- 0.51419 0.53069 0.53853 0.55222 0.58570 Eigenvalues --- 0.61666 0.64343 1.26844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-3.95470113D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.00190 0.05206 0.01566 0.88761 0.04276 Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27707 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84660 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00001 0.00001 1.56291 A2 1.86317 0.00000 0.00000 0.00001 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95825 A9 2.00981 0.00000 0.00000 -0.00001 0.00000 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00001 0.00001 1.93029 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00001 0.00001 1.92728 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00001 0.00001 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 -0.00001 -0.00001 1.92601 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00001 0.00001 2.24635 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 -0.00001 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11888 A80 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 -0.00002 -0.00002 3.14271 D1 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00001 0.00822 D4 -3.11211 0.00000 0.00000 0.00001 0.00001 -3.11210 D5 1.24440 0.00000 0.00000 0.00001 0.00001 1.24441 D6 -0.87052 0.00000 0.00000 0.00001 0.00001 -0.87051 D7 -2.97054 0.00000 0.00000 0.00000 0.00000 -2.97055 D8 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00565 D9 3.08520 0.00000 0.00000 0.00001 0.00001 3.08521 D10 -0.00701 0.00000 0.00000 0.00002 0.00002 -0.00699 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00000 -0.00001 -3.07973 D13 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-0.00003 3.06484 D32 -1.10220 0.00000 0.00000 -0.00003 -0.00003 -1.10223 D33 3.06789 0.00000 0.00000 -0.00004 -0.00004 3.06785 D34 -1.09214 0.00000 0.00000 -0.00004 -0.00004 -1.09217 D35 1.02398 0.00000 0.00000 -0.00003 -0.00003 1.02395 D36 -1.11996 0.00000 0.00000 -0.00003 -0.00003 -1.11999 D37 1.00320 0.00000 0.00000 -0.00002 -0.00002 1.00318 D38 3.11931 0.00000 0.00000 -0.00002 -0.00002 3.11929 D39 -1.03719 0.00000 0.00000 -0.00002 -0.00002 -1.03721 D40 1.09453 0.00000 0.00000 -0.00002 -0.00002 1.09451 D41 -3.12574 0.00000 0.00000 -0.00002 -0.00001 -3.12575 D42 3.13164 0.00000 0.00000 -0.00002 -0.00002 3.13162 D43 -1.01982 0.00000 0.00000 -0.00002 -0.00002 -1.01984 D44 1.04310 0.00000 0.00000 -0.00002 -0.00002 1.04308 D45 1.02736 0.00000 0.00000 -0.00002 -0.00002 1.02734 D46 -3.12410 0.00000 0.00000 -0.00002 -0.00002 -3.12412 D47 -1.06119 0.00000 0.00000 -0.00001 -0.00001 -1.06120 D48 -0.03122 0.00000 0.00000 -0.00001 -0.00001 -0.03123 D49 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13942 D50 2.04157 0.00000 0.00000 -0.00001 -0.00001 2.04156 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13257 0.00000 0.00000 -0.00002 -0.00002 -2.13258 D53 1.04242 0.00000 0.00000 -0.00001 0.00000 1.04242 D54 1.00485 0.00000 0.00000 -0.00003 -0.00002 1.00483 D55 3.10198 0.00000 0.00000 -0.00003 -0.00003 3.10194 D56 -1.08960 0.00000 0.00000 -0.00003 -0.00003 -1.08963 D57 -1.13364 0.00000 0.00000 -0.00003 -0.00003 -1.13367 D58 0.96348 0.00000 0.00000 -0.00004 -0.00004 0.96344 D59 3.05509 0.00000 0.00000 -0.00004 -0.00004 3.05506 D60 3.08273 0.00000 0.00000 -0.00003 -0.00003 3.08270 D61 -1.10334 0.00000 0.00000 -0.00004 -0.00004 -1.10337 D62 0.98828 0.00000 0.00000 -0.00004 -0.00003 0.98824 D63 2.36780 0.00000 0.00000 0.00000 0.00000 2.36780 D64 -0.78837 0.00000 0.00000 0.00001 0.00001 -0.78836 D65 -1.76712 0.00000 0.00000 0.00000 0.00001 -1.76711 D66 1.35990 0.00000 0.00000 0.00001 0.00001 1.35991 D67 0.30782 0.00000 0.00000 0.00000 0.00000 0.30782 D68 -2.84835 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0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00001 0.00001 -3.11525 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00001 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 -0.00001 -0.00001 -3.13577 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00307 D101 -3.10865 0.00000 0.00000 0.00001 0.00002 -3.10863 D102 0.02608 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 -0.00001 -0.00001 -0.02360 D106 3.10729 0.00000 0.00000 -0.00001 -0.00001 3.10728 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00001 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00001 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.774656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925929 6.672888 2 9 0 -2.016744 10.808373 2.836392 3 9 0 2.401880 9.484291 -0.008782 4 8 0 1.073538 8.395199 4.459983 5 7 0 1.118794 11.162715 5.088449 6 7 0 2.141120 10.899662 5.933401 7 7 0 2.716636 12.529606 4.474736 8 7 0 -0.509361 7.358206 6.484853 9 7 0 3.786701 4.284909 11.984560 10 6 0 3.070467 11.743838 5.526163 11 6 0 1.482713 12.129613 4.227316 12 6 0 -0.105895 10.394610 5.141439 13 6 0 -0.065436 9.168569 4.188088 14 6 0 -1.363923 8.315545 4.368365 15 6 0 -1.368342 7.099404 3.430986 16 6 0 -1.496649 7.856799 5.797018 17 6 0 -2.208048 7.236901 8.038227 18 6 0 -0.889388 7.009050 7.764257 19 6 0 2.996934 4.748082 11.272878 20 6 0 0.111151 6.432775 8.681728 21 6 0 -0.107133 6.404074 10.064310 22 6 0 0.833402 5.849658 10.917472 23 6 0 2.017892 5.320624 10.392503 24 6 0 2.251799 5.352509 9.013677 25 6 0 1.302022 5.905723 8.169072 26 6 0 0.056810 9.654380 2.746428 27 6 0 1.182321 9.332443 1.990245 28 6 0 1.304677 9.809504 0.695305 29 6 0 0.340856 10.608770 0.103123 30 6 0 -0.787639 10.936437 0.846307 31 6 0 -0.908128 10.458261 2.139699 32 1 0 4.035986 11.799179 6.008453 33 1 0 0.825729 12.505596 3.456246 34 1 0 0.919313 7.960285 5.317115 35 1 0 -2.220506 8.950652 4.131648 36 1 0 -2.756248 7.023375 8.943599 37 1 0 -1.010022 6.833167 10.484821 38 1 0 0.659272 5.832777 11.987166 39 1 0 3.171001 4.943591 8.610092 40 1 0 1.477335 5.927284 7.099992 41 1 0 1.958711 8.715612 2.422293 42 1 0 0.471889 10.964790 -0.911434 43 1 0 -1.573575 11.558382 0.434832 44 1 0 -0.944850 11.045811 4.893600 45 1 0 -0.215995 10.058814 6.173005 46 1 0 -0.485730 6.482563 3.612120 47 1 0 -2.261931 6.493573 3.598153 48 1 0 -1.361008 7.421099 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896717 0.000000 3 F 8.727231 5.419635 0.000000 4 O 4.652292 4.243737 4.787533 0.000000 5 N 5.466617 3.876715 5.517715 2.838339 0.000000 6 N 5.977994 5.185329 6.113984 3.095646 1.352143 7 N 7.655815 5.296386 5.429083 4.448967 2.190463 8 N 2.553425 5.242816 7.427170 2.771465 4.367508 9 N 9.349783 12.646127 13.145020 8.993052 10.098430 10 C 7.255482 5.830067 6.015661 4.042010 2.082864 11 C 6.608533 3.990808 5.078102 3.763961 1.344945 12 C 4.094869 3.022546 5.800206 2.419316 1.446602 13 C 4.035067 2.885072 4.878632 1.403315 2.487905 14 C 2.848242 2.997884 5.891235 2.440483 3.845619 15 C 3.718677 3.811878 5.633317 2.949695 5.044158 16 C 1.734153 4.212790 7.180151 2.946761 4.274541 17 C 1.718464 6.312773 9.542356 4.991422 5.931365 18 C 2.540025 6.323736 8.796556 4.085672 5.333449 19 C 8.192869 11.534227 12.249963 7.963444 9.106157 20 C 3.986604 7.605376 9.491267 4.753990 6.024893 21 C 4.705196 8.676823 10.828206 6.063583 6.993336 22 C 6.079414 9.900305 11.621261 6.945258 7.892245 23 C 6.761641 10.172930 11.210277 6.748304 7.941751 24 C 6.292591 9.281473 9.924661 5.601998 7.102788 25 C 4.975578 7.967914 8.994060 4.472922 6.095882 26 C 5.262929 2.374746 3.622080 2.357021 2.981266 27 C 6.428716 3.623306 2.346591 2.643836 3.599000 28 C 7.598601 4.076007 1.343635 4.028211 4.600592 29 C 7.840012 3.615090 2.350489 4.941554 5.075974 30 C 6.918841 2.342549 3.607345 4.793801 4.656336 31 C 5.595001 1.355356 4.064571 3.683334 3.646889 32 H 8.051881 6.905014 6.651025 4.770843 3.124341 33 H 6.774465 3.368151 4.859934 4.238427 2.133847 34 H 4.139542 4.783933 5.734611 0.973452 3.216774 35 H 2.846540 2.273837 6.228513 3.356644 4.118206 36 H 2.454832 7.222953 10.621088 6.054087 6.856549 37 H 4.433087 8.678376 11.348358 6.563523 7.238624 38 H 6.778855 10.754268 12.659897 7.962166 8.729931 39 H 7.115247 9.728514 9.772128 5.791058 7.435794 40 H 4.914247 7.362873 8.002609 3.636386 5.620018 41 H 6.572544 4.511692 2.587932 2.244633 3.715126 42 H 8.874316 4.501550 2.594518 5.984722 6.037901 43 H 7.356583 2.554683 4.505873 5.763227 5.390878 44 H 4.133930 2.331832 6.137776 3.359711 2.076116 45 H 3.536094 3.864909 6.737791 2.713845 2.043654 46 H 4.210914 4.653857 5.519021 2.609284 5.163126 47 H 3.469624 4.388381 6.611014 3.935008 5.954089 48 H 4.613197 3.479283 4.914944 3.342520 5.238895 6 7 8 9 10 6 N 0.000000 7 N 2.261777 0.000000 8 N 4.457697 6.418021 0.000000 9 N 9.114791 11.203460 7.625489 0.000000 10 C 1.319909 1.359458 5.741778 9.892396 0.000000 11 C 2.203862 1.320521 5.641911 11.270429 2.087292 12 C 2.435438 3.601302 3.344741 9.965393 3.472420 13 C 3.303285 4.372489 2.957974 9.973669 4.272744 14 C 4.627345 5.866905 2.475136 10.038993 5.723417 15 C 5.746335 6.874849 3.182912 10.375909 6.757482 16 C 4.744574 6.429255 1.302478 8.885823 6.003414 17 C 6.063116 8.060007 2.305044 7.760465 7.381441 18 C 5.260501 7.368914 1.379567 6.862777 6.565648 19 C 8.190505 10.336605 6.483212 1.159635 9.053769 20 C 5.623802 7.852303 2.463273 5.388107 6.850002 21 C 6.506102 8.760088 3.726213 4.831166 7.694478 22 C 7.214820 9.469800 4.871020 3.508432 8.295302 23 C 7.143140 9.352948 5.080205 2.595387 8.126922 24 C 6.345963 8.504632 4.247560 3.510249 7.326803 25 C 5.535497 7.715249 2.868345 4.833076 6.648003 26 C 4.006479 4.281196 4.423662 11.317526 4.601618 27 C 4.350167 4.329973 5.192388 11.495509 4.677888 28 C 5.415324 4.865869 6.543582 12.811279 5.495167 29 C 6.108822 5.333379 7.212178 13.893654 6.176448 30 C 5.870052 5.289956 6.683889 13.756021 6.118655 31 C 4.887221 4.783490 5.352543 12.532876 5.380526 32 H 2.098876 2.150929 6.372549 9.604179 1.080692 33 H 3.231961 2.147889 6.119686 12.209799 3.147011 34 H 3.242307 4.981832 1.940933 8.135425 4.357342 35 H 5.105755 6.107535 3.316847 10.932700 6.143366 36 H 6.933333 8.957777 3.347543 7.717307 8.240888 37 H 6.868879 9.080667 4.065227 5.634837 8.084143 38 H 8.032264 10.272139 5.828214 3.489515 9.082899 39 H 6.610606 8.651892 4.887951 3.492847 7.467535 40 H 5.150349 7.212385 2.524459 5.647085 6.232761 41 H 4.138988 4.396989 4.943513 10.696244 4.476623 42 H 7.045732 6.041388 8.287060 14.896827 6.985856 43 H 6.668369 5.972438 7.441558 14.663976 6.893706 44 H 3.259717 3.972854 4.039823 10.880215 4.124336 45 H 2.514046 4.193954 2.734337 9.117770 3.749472 46 H 5.639100 6.896809 3.003315 9.653036 6.632579 47 H 6.652358 7.873259 3.485990 10.573361 7.727676 48 H 6.077915 6.861629 4.185721 11.333336 6.940988 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341569 1.553606 0.000000 14 C 4.761339 2.550056 1.564039 0.000000 15 C 5.836580 3.921454 2.559729 1.535480 0.000000 16 C 5.440359 2.967232 2.521461 1.506358 2.487613 17 C 7.216883 4.773003 4.810998 3.917130 4.685156 18 C 6.660104 4.353740 4.258098 3.669359 4.360596 19 C 10.315998 8.894120 8.894552 8.911575 9.277910 20 C 7.360498 5.317602 5.263891 4.932116 5.495779 21 C 8.329460 6.337116 6.494163 6.138162 6.787865 22 C 9.198784 7.409550 7.556963 7.334823 7.902975 23 C 9.200994 7.604570 7.592214 7.529706 7.943133 24 C 8.332459 6.780540 6.574054 6.590292 6.879207 25 C 7.369321 5.594541 5.325818 5.230667 5.568229 26 C 3.217608 2.512069 1.526218 2.538039 3.004594 27 C 3.594284 3.566191 2.532640 3.629448 3.683487 28 C 4.229622 4.701082 3.806251 4.779614 4.687603 29 C 4.541559 5.062615 4.350424 5.133950 5.129491 30 C 4.243747 4.382523 3.848953 4.427874 4.662682 31 C 3.587155 3.107744 2.563071 3.125049 3.627829 32 H 3.130629 4.458667 5.201491 6.632090 7.611701 33 H 1.080528 2.857282 3.530654 4.814880 5.834510 34 H 4.346075 2.647234 1.924677 2.497900 3.087388 35 H 4.881473 2.752503 2.166794 1.092305 2.155048 36 H 8.141608 5.731144 5.870026 4.953891 5.685153 37 H 8.568689 6.484832 6.781975 6.303469 7.067946 38 H 10.027136 8.261947 8.513420 8.264598 8.883905 39 H 8.584752 7.244530 6.919472 7.065965 7.216392 40 H 6.835290 5.128309 4.622257 4.608506 4.788878 41 H 3.891025 3.804652 2.724036 3.871324 3.833911 42 H 5.365195 6.107062 5.433254 6.185869 6.097891 43 H 4.904094 5.065630 4.698151 5.102218 5.376016 44 H 2.740734 1.090565 2.189784 2.811733 4.229978 45 H 3.310517 1.090417 2.180619 2.759248 4.195793 46 H 6.011855 4.217487 2.779031 2.168629 1.091928 47 H 6.795818 4.716811 3.511156 2.172378 1.092464 48 H 5.800257 4.243002 2.824086 2.173747 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226538 1.365958 0.000000 19 C 7.735725 6.614305 5.703148 0.000000 20 C 3.596444 2.537596 1.474762 4.228474 0.000000 21 C 4.717090 3.035203 2.503630 3.719970 1.400001 22 C 5.973005 4.411906 3.775574 2.453703 2.420790 23 C 6.316856 5.203202 4.267404 1.435753 2.792722 24 C 5.537979 4.938893 3.764602 2.454496 2.420648 25 C 4.155224 3.756294 2.486661 3.721085 1.399562 26 C 3.866605 6.243150 5.750797 10.267251 6.753479 27 C 4.883229 7.243203 6.559676 10.510778 7.370985 28 C 6.139052 8.536746 7.913694 11.847648 8.752700 29 C 6.585606 8.990678 8.553622 12.890533 9.543802 30 C 5.873364 8.211446 7.955674 12.701658 9.082104 31 C 4.526583 6.845407 6.597959 11.457339 7.748652 32 H 6.796847 7.995145 7.091368 8.860687 7.165823 33 H 5.699471 7.612983 7.191148 11.224655 8.043347 34 H 2.465338 4.208103 3.188221 7.078550 3.782465 35 H 2.119892 4.265965 4.328688 9.791856 5.699083 36 H 3.490294 1.079729 2.208216 6.610719 2.939279 37 H 4.822875 2.753923 2.728911 4.585227 2.160667 38 H 6.860217 5.078110 4.649185 2.674217 3.403873 39 H 6.179573 5.875413 4.633392 2.675621 3.403746 40 H 3.776950 4.022118 2.685674 4.594853 2.150319 41 H 4.905695 7.147530 6.289722 9.754591 6.914141 42 H 7.651018 10.058611 9.631644 13.909736 10.615933 43 H 6.516186 8.768659 8.653613 13.591651 9.855021 44 H 3.360126 5.098249 4.953704 9.792560 6.061777 45 H 2.574939 3.925624 3.505225 8.033399 4.421411 46 H 2.772050 4.808932 4.204803 8.592123 5.104867 47 H 2.697971 4.502188 4.416561 9.465928 5.610521 48 H 3.440247 5.717154 5.413435 10.251462 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788221 2.425581 1.398890 0.000000 25 C 2.413710 2.788629 2.407999 1.386174 0.000000 26 C 8.008917 9.046821 9.004985 7.912172 6.708803 27 C 8.684961 9.588895 9.348306 8.143233 7.066444 28 C 10.068188 10.972474 10.709546 9.484574 8.431886 29 C 10.821525 11.825476 11.689666 10.520358 9.386267 30 C 10.294512 11.398748 11.425333 10.350090 9.126754 31 C 8.937420 10.065856 10.152128 9.127179 7.871702 32 H 7.919758 8.351756 8.078631 7.333092 6.846580 33 H 9.042417 9.998573 10.057671 9.169807 8.123786 34 H 5.100122 5.985494 5.825312 4.715992 3.535725 35 H 6.793223 8.061632 8.386861 7.535406 6.162839 36 H 2.942335 4.261381 5.271727 5.279889 4.280022 37 H 1.084509 2.133703 3.385937 3.872478 3.401234 38 H 2.147355 1.083905 2.156640 3.407115 3.872505 39 H 3.872198 3.407246 2.156108 1.083987 2.147855 40 H 3.394856 3.872186 3.391293 2.142976 1.083573 41 H 8.246898 9.035932 8.663354 7.405585 6.430566 42 H 11.899678 12.892567 12.728933 11.540086 10.427792 43 H 11.020172 12.176568 12.286720 11.258016 10.002004 44 H 6.998838 8.151639 8.473107 7.720575 6.495971 45 H 5.339591 6.428701 6.726431 6.025672 4.851476 46 H 6.463764 7.450425 7.320643 6.160186 4.928956 47 H 6.816329 7.972963 8.115164 7.141686 5.825858 48 H 7.845063 8.947117 8.939481 7.825728 6.543583 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405897 1.385434 0.000000 29 C 2.824642 2.428642 1.385084 0.000000 30 C 2.442790 2.786060 2.381295 1.390391 0.000000 31 C 1.394794 2.379028 2.720968 2.393795 1.384208 32 H 5.574479 5.511279 6.296698 7.067106 7.117545 33 H 3.037188 3.513576 3.888586 3.882845 3.446303 34 H 3.197233 3.608331 4.992919 5.876631 5.635538 35 H 2.756853 4.038638 4.997299 5.053607 4.097550 36 H 7.296603 8.318248 9.606663 10.030011 9.206172 37 H 8.305426 9.121982 10.490521 11.129227 10.477940 38 H 10.017926 10.604700 11.989037 12.811790 12.339353 39 H 8.140779 8.187750 9.476504 10.605305 10.576455 40 H 5.904461 6.147492 7.491426 8.494944 8.326482 41 H 2.145594 1.081632 2.146357 3.402947 3.867588 42 H 3.907610 3.404264 2.147052 1.083165 2.162606 43 H 3.409818 3.868989 3.377982 2.162600 1.083431 44 H 2.747681 3.986220 4.920824 4.979228 4.051822 45 H 3.461129 4.469718 5.690324 6.120130 5.428693 46 H 3.332296 3.678952 4.773039 5.479223 5.251463 47 H 4.011570 4.744199 5.669446 5.993712 5.430030 48 H 2.669610 3.206136 3.958884 4.274864 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988501 4.161555 0.000000 34 H 4.435695 4.992866 4.912376 0.000000 35 H 2.821894 7.126023 4.730047 3.499231 0.000000 36 H 7.842643 8.806692 8.543790 5.247756 5.211169 37 H 9.099052 8.376237 9.216686 5.630090 6.805279 38 H 10.992017 9.096436 10.831935 7.005961 8.928797 39 H 9.429574 7.383483 9.447029 5.001425 8.073496 40 H 7.129144 6.497485 7.548223 2.761003 5.623686 41 H 3.366816 5.165656 4.088604 3.167153 4.521392 42 H 3.386802 7.828399 4.644988 6.929794 6.061222 43 H 2.135336 7.911411 3.972760 6.557246 4.570036 44 H 2.816121 5.159379 2.707750 3.629729 2.568572 45 H 4.111710 4.597314 3.801672 2.534816 3.068098 46 H 4.260589 7.379345 6.166129 2.657972 3.061179 47 H 4.436059 8.580371 6.760045 3.902100 2.514671 48 H 3.080697 7.836378 5.637096 3.751688 2.474161 36 37 38 39 40 36 H 0.000000 37 H 2.336846 0.000000 38 H 4.727219 2.458528 0.000000 39 H 6.290390 4.956416 4.301635 0.000000 40 H 4.745896 4.297049 4.956069 2.473168 0.000000 41 H 8.223255 8.795529 10.074029 7.347561 5.466934 42 H 11.094020 12.212329 13.883318 11.584451 9.516845 43 H 9.714120 11.119691 13.085281 11.536956 9.243467 44 H 5.988626 7.000883 8.948050 8.245582 6.077373 45 H 4.831456 5.443072 7.240853 6.601261 4.560287 46 H 5.819999 6.901581 8.477891 6.381210 4.040694 47 H 5.394333 7.007767 8.907615 7.552399 5.154190 48 H 6.715031 8.126549 9.938018 8.087145 5.700734 41 42 43 44 45 41 H 0.000000 42 H 4.287561 0.000000 43 H 4.950595 2.519664 0.000000 44 H 4.468539 5.975963 4.531958 0.000000 45 H 4.538873 7.175182 6.084271 1.772644 0.000000 46 H 3.518165 6.439715 6.086256 4.761954 4.406864 47 H 4.912629 6.913894 6.011050 4.912815 4.850429 48 H 3.563360 5.176683 4.579729 4.426501 4.754065 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774110 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729779 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5528956724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5104424844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000059 0.000001 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1111 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000002908 0.000001590 0.000000090 2 9 0.000000026 0.000001197 0.000001452 3 9 0.000000042 -0.000000272 -0.000000932 4 8 -0.000000382 -0.000000979 -0.000001118 5 7 -0.000001668 0.000003171 -0.000000008 6 7 0.000001895 -0.000004374 0.000002744 7 7 0.000001470 0.000002003 -0.000001268 8 7 -0.000001207 -0.000000408 0.000001579 9 7 -0.000001486 -0.000003011 -0.000002704 10 6 0.000000632 -0.000000134 -0.000001192 11 6 0.000002503 -0.000002313 -0.000000582 12 6 0.000002342 -0.000000541 0.000000991 13 6 -0.000002423 0.000000267 0.000001353 14 6 0.000001596 0.000000073 -0.000003037 15 6 -0.000001646 0.000000462 0.000000803 16 6 0.000000521 0.000002528 -0.000000207 17 6 0.000001270 0.000001209 -0.000001461 18 6 0.000000316 -0.000000661 0.000001519 19 6 0.000003058 -0.000002388 0.000000780 20 6 -0.000000756 -0.000000028 0.000000893 21 6 0.000000394 -0.000001539 -0.000000793 22 6 -0.000001435 0.000000330 0.000000035 23 6 -0.000000787 -0.000002704 -0.000000369 24 6 -0.000000325 -0.000001852 -0.000003146 25 6 0.000000187 -0.000000258 -0.000001088 26 6 0.000001788 -0.000000614 -0.000001013 27 6 0.000000893 0.000000632 -0.000002220 28 6 -0.000004250 0.000001617 0.000001602 29 6 0.000000852 -0.000000177 0.000000926 30 6 0.000000914 0.000001920 0.000000107 31 6 -0.000001844 0.000002684 -0.000001166 32 1 0.000001451 -0.000001784 -0.000000094 33 1 0.000002558 0.000000001 0.000001854 34 1 -0.000000819 -0.000001072 0.000001597 35 1 -0.000000703 0.000001979 0.000000759 36 1 0.000001416 0.000000515 0.000000273 37 1 0.000000970 -0.000000808 -0.000000538 38 1 0.000000881 -0.000001860 -0.000000554 39 1 -0.000000280 -0.000001870 -0.000000946 40 1 -0.000001233 -0.000001153 -0.000000387 41 1 -0.000001287 0.000000477 -0.000000514 42 1 -0.000000383 0.000001071 0.000000814 43 1 -0.000000242 0.000001646 0.000001651 44 1 0.000001013 -0.000000461 0.000001641 45 1 0.000000069 0.000001056 0.000001771 46 1 -0.000001383 0.000001057 -0.000000322 47 1 -0.000000662 0.000002143 -0.000000136 48 1 -0.000000948 0.000001632 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004374 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003220 RMS 0.000000797 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 5.31D-10 DEPred=-1.77D-11 R=-2.99D+01 Trust test=-2.99D+01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00113 0.00228 0.00319 0.00434 0.00455 Eigenvalues --- 0.00772 0.00869 0.00939 0.01212 0.01474 Eigenvalues --- 0.01588 0.01681 0.01782 0.01880 0.01914 Eigenvalues --- 0.01975 0.02004 0.02055 0.02086 0.02156 Eigenvalues --- 0.02188 0.02212 0.02229 0.02250 0.02300 Eigenvalues --- 0.02324 0.02403 0.02507 0.02691 0.02736 Eigenvalues --- 0.02895 0.03321 0.03635 0.04261 0.04396 Eigenvalues --- 0.04856 0.05062 0.05249 0.05436 0.05588 Eigenvalues --- 0.05685 0.05771 0.06140 0.06705 0.06858 Eigenvalues --- 0.07703 0.08180 0.08415 0.09142 0.11066 Eigenvalues --- 0.11841 0.12350 0.12957 0.13754 0.14333 Eigenvalues --- 0.14682 0.15107 0.15260 0.15427 0.15740 Eigenvalues --- 0.15817 0.15921 0.15950 0.16215 0.16619 Eigenvalues --- 0.16711 0.17668 0.18650 0.19351 0.20334 Eigenvalues --- 0.20734 0.21518 0.21717 0.22112 0.22398 Eigenvalues --- 0.22619 0.22910 0.23313 0.23650 0.24242 Eigenvalues --- 0.24842 0.25165 0.25724 0.26849 0.28019 Eigenvalues --- 0.28367 0.29162 0.29504 0.30228 0.31229 Eigenvalues --- 0.31384 0.32746 0.33071 0.34008 0.34235 Eigenvalues --- 0.34330 0.34624 0.34669 0.35086 0.35223 Eigenvalues --- 0.35301 0.35381 0.35416 0.35590 0.35632 Eigenvalues --- 0.35716 0.35822 0.36189 0.36351 0.36639 Eigenvalues --- 0.36955 0.37275 0.37917 0.38416 0.39981 Eigenvalues --- 0.41086 0.41922 0.42957 0.43707 0.44247 Eigenvalues --- 0.44441 0.45619 0.46068 0.47373 0.47648 Eigenvalues --- 0.47786 0.48618 0.49179 0.49597 0.50210 Eigenvalues --- 0.50801 0.52613 0.53600 0.55132 0.59216 Eigenvalues --- 0.61282 0.64935 1.26428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-3.21684142D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01902 0.39696 0.29051 -0.00755 0.30105 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 0.00000 0.00001 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 -0.00001 0.00000 0.00000 2.95560 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00001 0.00000 0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 -0.00001 0.00000 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 0.00000 0.00000 -0.00001 1.56290 A2 1.86317 0.00000 -0.00001 0.00000 -0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25784 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00001 0.00000 0.00001 1.95825 A9 2.00980 0.00000 0.00000 0.00000 0.00001 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00001 0.00000 0.00001 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95465 0.00000 0.00001 0.00000 0.00001 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89779 0.00000 -0.00001 0.00000 -0.00001 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92936 0.00000 -0.00001 0.00000 -0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00001 1.91565 A25 1.90766 0.00000 0.00001 0.00000 0.00001 1.90767 A26 1.92728 0.00000 -0.00001 0.00000 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92601 0.00000 0.00001 0.00000 0.00001 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24635 0.00000 -0.00001 0.00000 -0.00001 2.24634 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00001 2.09196 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09985 0.00000 0.00000 0.00000 0.00001 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09866 0.00000 0.00001 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11888 0.00000 0.00001 0.00000 0.00001 2.11889 A80 2.08293 0.00000 -0.00001 0.00000 -0.00001 2.08292 A81 2.08421 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14271 0.00000 0.00002 0.00000 0.00002 3.14273 D1 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00822 0.00000 -0.00001 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11210 D5 1.24441 0.00000 -0.00001 0.00000 -0.00001 1.24440 D6 -0.87051 0.00000 -0.00001 0.00000 -0.00001 -0.87052 D7 -2.97055 0.00000 0.00000 0.00000 0.00000 -2.97054 D8 0.00565 0.00000 0.00001 0.00000 0.00002 0.00567 D9 3.08521 0.00000 -0.00001 0.00000 -0.00001 3.08519 D10 -0.00699 0.00000 -0.00002 0.00000 -0.00002 -0.00701 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00001 0.00000 0.00001 -3.07972 D13 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-2.84835 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13828 0.00000 0.00001 0.00000 0.00000 3.13828 D71 3.10360 0.00000 0.00000 0.00000 0.00000 3.10360 D72 -0.02670 0.00000 0.00001 -0.00001 0.00000 -0.02670 D73 2.83207 0.00000 0.00004 -0.00001 0.00003 2.83209 D74 -0.30784 0.00000 0.00003 -0.00001 0.00002 -0.30782 D75 -0.32133 0.00000 0.00003 -0.00001 0.00002 -0.32130 D76 2.82195 0.00000 0.00002 0.00000 0.00002 2.82197 D77 3.13136 0.00000 0.00000 0.00000 0.00001 3.13137 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01190 0.00000 0.00001 0.00000 0.00001 -0.01189 D80 3.11038 0.00000 0.00001 0.00000 0.00001 3.11039 D81 -3.13499 0.00000 0.00001 0.00000 0.00000 -3.13499 D82 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13919 0.00000 -0.00001 0.00000 -0.00002 -3.13921 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11525 0.00000 -0.00001 0.00000 -0.00001 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00001 3.13890 D90 0.00109 0.00000 0.00001 0.00000 0.00001 0.00109 D91 0.00714 0.00000 -0.00001 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13577 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00307 0.00000 0.00001 0.00000 0.00001 0.00308 D101 -3.10863 0.00000 -0.00002 0.00001 -0.00001 -3.10864 D102 0.02609 0.00000 -0.00001 0.00000 -0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00001 0.00000 0.00000 -0.02360 D106 3.10728 0.00000 0.00001 0.00000 0.00000 3.10728 D107 -3.13277 0.00000 -0.00001 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00189 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13980 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00001 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 -0.00001 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D122 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 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 0.000025 0.000004 NO Predicted change in Energy=-4.477363D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925952 6.672880 2 9 0 -2.016735 10.808381 2.836417 3 9 0 2.401852 9.484287 -0.008808 4 8 0 1.073540 8.395170 4.459977 5 7 0 1.118796 11.162717 5.088454 6 7 0 2.141134 10.899682 5.933405 7 7 0 2.716625 12.529612 4.474707 8 7 0 -0.509367 7.358206 6.484852 9 7 0 3.786693 4.284879 11.984553 10 6 0 3.070467 11.743865 5.526148 11 6 0 1.482710 12.129594 4.227297 12 6 0 -0.105877 10.394584 5.141459 13 6 0 -0.065427 9.168556 4.188089 14 6 0 -1.363914 8.315533 4.368351 15 6 0 -1.368318 7.099388 3.430980 16 6 0 -1.496649 7.856802 5.797011 17 6 0 -2.208051 7.236931 8.038223 18 6 0 -0.889393 7.009064 7.764261 19 6 0 2.996932 4.748077 11.272882 20 6 0 0.111143 6.432786 8.681736 21 6 0 -0.107145 6.404067 10.064315 22 6 0 0.833389 5.849654 10.917479 23 6 0 2.017885 5.320625 10.392511 24 6 0 2.251795 5.352522 9.013682 25 6 0 1.302020 5.905742 8.169080 26 6 0 0.056816 9.654380 2.746429 27 6 0 1.182317 9.332442 1.990232 28 6 0 1.304658 9.809507 0.695294 29 6 0 0.340841 10.608785 0.103127 30 6 0 -0.787644 10.936457 0.846323 31 6 0 -0.908126 10.458270 2.139711 32 1 0 4.035987 11.799225 6.008434 33 1 0 0.825722 12.505563 3.456227 34 1 0 0.919307 7.960253 5.317107 35 1 0 -2.220497 8.950637 4.131625 36 1 0 -2.756244 7.023417 8.943600 37 1 0 -1.010040 6.833146 10.484825 38 1 0 0.659258 5.832761 11.987172 39 1 0 3.171002 4.943608 8.610102 40 1 0 1.477330 5.927303 7.100001 41 1 0 1.958708 8.715608 2.422271 42 1 0 0.471871 10.964809 -0.911428 43 1 0 -1.573582 11.558410 0.434864 44 1 0 -0.944852 11.045769 4.893649 45 1 0 -0.215953 10.058784 6.173027 46 1 0 -0.485721 6.482537 3.612146 47 1 0 -2.261922 6.493575 3.598115 48 1 0 -1.360939 7.421084 2.387165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896686 0.000000 3 F 8.727225 5.419634 0.000000 4 O 4.652292 4.243741 4.787549 0.000000 5 N 5.466605 3.876697 5.517739 2.838370 0.000000 6 N 5.978006 5.185321 6.114018 3.095695 1.352148 7 N 7.655807 5.296351 5.429088 4.448995 2.190467 8 N 2.553428 5.242800 7.427182 2.771463 4.367510 9 N 9.349802 12.646117 13.145050 8.993050 10.098441 10 C 7.255489 5.830044 6.015686 4.042054 2.082865 11 C 6.608511 3.990772 5.078096 3.763972 1.344945 12 C 4.094845 3.022553 5.800223 2.419318 1.446603 13 C 4.035059 2.885073 4.878637 1.403316 2.487915 14 C 2.848250 2.997881 5.891222 2.440475 3.845628 15 C 3.718696 3.811900 5.633299 2.949670 5.044164 16 C 1.734157 4.212769 7.180149 2.946756 4.274538 17 C 1.718465 6.312737 9.542354 4.991413 5.931343 18 C 2.540033 6.323714 8.796568 4.085669 5.333441 19 C 8.192888 11.534214 12.249993 7.963442 9.106160 20 C 3.986614 7.605357 9.491288 4.753989 6.024888 21 C 4.705210 8.676810 10.828233 6.063590 6.993345 22 C 6.079429 9.900291 11.621290 6.945262 7.892251 23 C 6.761656 10.172915 11.210305 6.748302 7.941751 24 C 6.292601 9.281453 9.924683 5.601984 7.102779 25 C 4.975586 7.967892 8.994079 4.472908 6.095868 26 C 5.262921 2.374749 3.622078 2.357029 2.981269 27 C 6.428714 3.623308 2.346590 2.643851 3.599016 28 C 7.598590 4.076004 1.343637 4.028225 4.600606 29 C 7.839994 3.615090 2.350487 4.941566 5.075977 30 C 6.918819 2.342550 3.607344 4.793813 4.656328 31 C 5.594981 1.355356 4.064570 3.683343 3.646882 32 H 8.051897 6.904992 6.651056 4.770892 3.124342 33 H 6.774430 3.368108 4.859913 4.238426 2.133845 34 H 4.139539 4.783931 5.734631 0.973454 3.216808 35 H 2.846544 2.273829 6.228489 3.356641 4.118216 36 H 2.454835 7.222917 10.621085 6.054076 6.856522 37 H 4.433101 8.678368 11.348387 6.563537 7.238642 38 H 6.778874 10.754258 12.659929 7.962176 8.729944 39 H 7.115259 9.728495 9.772152 5.791042 7.435783 40 H 4.914250 7.362851 8.002627 3.636364 5.620002 41 H 6.572551 4.511692 2.587931 2.244649 3.715149 42 H 8.874297 4.501552 2.594513 5.984734 6.037903 43 H 7.356551 2.554679 4.505875 5.763235 5.390861 44 H 4.133857 2.331843 6.137812 3.359710 2.076119 45 H 3.536094 3.864929 6.737806 2.713843 2.043653 46 H 4.210914 4.653890 5.519048 2.609267 5.163143 47 H 3.469662 4.388378 6.610979 3.934994 5.954096 48 H 4.613224 3.479321 4.914884 3.342466 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457724 6.418033 0.000000 9 N 9.114816 11.203502 7.625496 0.000000 10 C 1.319911 1.359459 5.741806 9.892444 0.000000 11 C 2.203864 1.320520 5.641903 11.270445 2.087289 12 C 2.435439 3.601308 3.344713 9.965367 3.472421 13 C 3.303307 4.372489 2.957967 9.973665 4.272757 14 C 4.627373 5.866905 2.475137 10.038997 5.723433 15 C 5.746357 6.874842 3.182910 10.375896 6.757493 16 C 4.744596 6.429255 1.302479 8.885833 6.003431 17 C 6.063119 8.059997 2.305037 7.760482 7.381445 18 C 5.260516 7.368920 1.379567 6.862786 6.565667 19 C 8.190521 10.336636 6.483220 1.159634 9.053807 20 C 5.623819 7.852319 2.463277 5.388114 6.850029 21 C 6.506130 8.760120 3.726221 4.831175 7.694520 22 C 7.214844 9.469833 4.871027 3.508443 8.295342 23 C 7.143157 9.352974 5.080210 2.595390 8.126958 24 C 6.345970 8.504645 4.247560 3.510249 7.326827 25 C 5.535503 7.715255 2.868344 4.833077 6.648021 26 C 4.006492 4.281178 4.423662 11.317529 4.601617 27 C 4.350193 4.329966 5.192399 11.495526 4.677902 28 C 5.415347 4.865859 6.543588 12.811299 5.495177 29 C 6.108831 5.333352 7.212179 13.893666 6.176440 30 C 5.870052 5.289917 6.683886 13.756025 6.118635 31 C 4.887223 4.783459 5.352538 12.532877 5.380512 32 H 2.098875 2.150930 6.372588 9.604246 1.080692 33 H 3.231962 2.147882 6.119666 12.209805 3.147005 34 H 3.242365 4.981870 1.940927 8.135423 4.357397 35 H 5.105783 6.107532 3.316848 10.932709 6.143380 36 H 6.933327 8.957761 3.347534 7.717319 8.240885 37 H 6.868918 9.080709 4.065236 5.634847 8.084193 38 H 8.032294 10.272181 5.828224 3.489527 9.082947 39 H 6.610609 8.651902 4.887953 3.492838 7.467555 40 H 5.150353 7.212386 2.524452 5.647085 6.232776 41 H 4.139024 4.396995 4.943531 10.696267 4.476651 42 H 7.045738 6.041356 8.287061 14.896840 6.985844 43 H 6.668358 5.972391 7.441547 14.663974 6.893676 44 H 3.259716 3.972873 4.039765 10.880169 4.124340 45 H 2.514038 4.193959 2.734310 9.117730 3.749468 46 H 5.639129 6.896822 3.003297 9.653000 6.632605 47 H 6.652388 7.873252 3.486013 10.573383 7.727693 48 H 6.077909 6.861590 4.185710 11.333303 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761326 2.550060 1.564036 0.000000 15 C 5.836562 3.921455 2.559725 1.535478 0.000000 16 C 5.440343 2.967210 2.521452 1.506360 2.487618 17 C 7.216857 4.772961 4.810981 3.917130 4.685164 18 C 6.660091 4.353704 4.258090 3.669364 4.360602 19 C 10.316004 8.894089 8.894547 8.911581 9.277904 20 C 7.360492 5.317566 5.263884 4.932121 5.495780 21 C 8.329471 6.337093 6.494164 6.138174 6.787868 22 C 9.198794 7.409523 7.556962 7.334833 7.902975 23 C 9.200997 7.604537 7.592207 7.529711 7.943128 24 C 8.332448 6.780496 6.574039 6.590288 6.879195 25 C 7.369304 5.594495 5.325801 5.230663 5.568221 26 C 3.217581 2.512079 1.526222 2.538034 3.004597 27 C 3.594266 3.566204 2.532647 3.629442 3.683480 28 C 4.229604 4.701096 3.806254 4.779601 4.687593 29 C 4.541531 5.062630 4.350429 5.133939 5.129493 30 C 4.243709 4.382536 3.848958 4.427868 4.662696 31 C 3.587120 3.107756 2.563076 3.125045 3.627843 32 H 3.130626 4.458666 5.201507 6.632112 7.611718 33 H 1.080525 2.857291 3.530635 4.814854 5.834481 34 H 4.346092 2.647229 1.924676 2.497891 3.087359 35 H 4.881461 2.752520 2.166795 1.092306 2.155049 36 H 8.141578 5.731099 5.870009 4.953893 5.685164 37 H 8.568712 6.484822 6.781984 6.303487 7.067954 38 H 10.027156 8.261929 8.513424 8.264613 8.883909 39 H 8.584737 7.244485 6.919455 7.065960 7.216378 40 H 6.835267 5.128259 4.622235 4.608495 4.788863 41 H 3.891015 3.804662 2.724042 3.871318 3.833897 42 H 5.365167 6.107077 5.433258 6.185858 6.097892 43 H 4.904052 5.065638 4.698152 5.102209 5.376032 44 H 2.740759 1.090565 2.189779 2.811715 4.229970 45 H 3.310525 1.090418 2.180628 2.759274 4.195806 46 H 6.011854 4.217486 2.779039 2.168627 1.091927 47 H 6.795797 4.716812 3.511152 2.172376 1.092462 48 H 5.800215 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614322 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717102 3.035212 2.503634 3.719977 1.400000 22 C 5.973016 4.411917 3.775579 2.453711 2.420792 23 C 6.316864 5.203214 4.267410 1.435757 2.792726 24 C 5.537981 4.938901 3.764605 2.454499 2.420651 25 C 4.155225 3.756299 2.486662 3.721089 1.399564 26 C 3.866600 6.243138 5.750796 10.267254 6.753480 27 C 4.883230 7.243201 6.559685 10.510795 7.371000 28 C 6.139046 8.536737 7.913699 11.847668 8.752712 29 C 6.585597 8.990662 8.553621 12.890545 9.543807 30 C 5.873353 8.211424 7.955667 12.701662 9.082102 31 C 4.526570 6.845384 6.597950 11.457338 7.748647 32 H 6.796872 7.995160 7.091399 8.860741 7.165865 33 H 5.699443 7.612946 7.191125 11.224653 8.043332 34 H 2.465330 4.208091 3.188215 7.078549 3.782461 35 H 2.119892 4.265965 4.328694 9.791866 5.699090 36 H 3.490292 1.079728 2.208208 6.610730 2.939273 37 H 4.822890 2.753930 2.728914 4.585234 2.160665 38 H 6.860232 5.078125 4.649193 2.674223 3.403876 39 H 6.179575 5.875422 4.633396 2.675618 3.403750 40 H 3.776944 4.022116 2.685670 4.594856 2.150318 41 H 4.905702 7.147537 6.289740 9.754615 6.914164 42 H 7.651008 10.058594 9.631642 13.909749 10.615938 43 H 6.516168 8.768626 8.653596 13.591648 9.855010 44 H 3.360068 5.098163 4.953633 9.792508 6.061711 45 H 2.574936 3.925591 3.505188 8.033353 4.421366 46 H 2.772041 4.808918 4.204787 8.592095 5.104846 47 H 2.697994 4.502226 4.416598 9.465958 5.610555 48 H 3.440249 5.717164 5.413434 10.251438 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008925 9.046827 9.004988 7.912167 6.708798 27 C 8.684982 9.588915 9.348323 8.143243 7.066453 28 C 10.068206 10.972493 10.709564 9.484586 8.431896 29 C 10.821535 11.825487 11.689676 10.520363 9.386270 30 C 10.294515 11.398751 11.425335 10.350087 9.126750 31 C 8.937421 10.065855 10.152126 9.127171 7.871693 32 H 7.919814 8.351812 8.078684 7.333134 6.846614 33 H 9.042418 9.998574 10.057665 9.169787 8.123761 34 H 5.100128 5.985497 5.825310 4.715979 3.535708 35 H 6.793239 8.061646 8.386869 7.535405 6.162837 36 H 2.942332 4.261383 5.271731 5.279892 4.280021 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246927 9.035961 8.663379 7.405603 6.430583 42 H 11.899688 12.892578 12.728944 11.540092 10.427796 43 H 11.020165 12.176561 12.286714 11.258006 10.001992 44 H 6.998782 8.151582 8.473050 7.720512 6.495904 45 H 5.339562 6.428665 6.726383 6.025613 4.851415 46 H 6.463742 7.450401 7.320617 6.160156 4.928930 47 H 6.816364 7.972997 8.115194 7.141710 5.825886 48 H 7.845059 8.947107 8.939460 7.825697 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574481 5.511297 6.296713 7.067100 7.117526 33 H 3.037148 3.513544 3.888553 3.882802 3.446250 34 H 3.197240 3.608348 4.992934 5.876643 5.635547 35 H 2.756842 4.038624 4.997274 5.053583 4.097531 36 H 7.296589 8.318244 9.606653 10.029993 9.206149 37 H 8.305439 9.122007 10.490542 11.129240 10.477946 38 H 10.017937 10.604724 11.989060 12.811804 12.339359 39 H 8.140774 8.187760 9.476518 10.605313 10.576455 40 H 5.904452 6.147499 7.491435 8.494947 8.326478 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986247 4.920856 4.979263 4.051853 45 H 3.461144 4.469732 5.690339 6.120147 5.428712 46 H 3.332327 3.678983 4.773072 5.479265 5.251509 47 H 4.011560 4.744180 5.669416 5.993686 5.430015 48 H 2.669590 3.206088 3.958838 4.274848 3.880813 31 32 33 34 35 31 C 0.000000 32 H 6.419457 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435702 4.992929 4.912380 0.000000 35 H 2.821879 7.126041 4.730022 3.499228 0.000000 36 H 7.842619 8.806699 8.543751 5.247741 5.211172 37 H 9.099057 8.376300 9.216698 5.630103 6.805301 38 H 10.992021 9.096500 10.831945 7.005970 8.928817 39 H 9.429568 7.383520 9.447007 5.001409 8.073494 40 H 7.129134 6.497516 7.548191 2.760976 5.623676 41 H 3.366816 5.165690 4.088580 3.167174 4.521381 42 H 3.386801 7.828389 4.644948 6.929806 6.061198 43 H 2.135332 7.911381 3.972706 6.557250 4.570013 44 H 2.816146 5.159380 2.707787 3.629713 2.568566 45 H 4.111731 4.597306 3.801686 2.534807 3.068144 46 H 4.260628 7.379378 6.166120 2.657939 3.061181 47 H 4.436048 8.580398 6.760006 3.902089 2.514658 48 H 3.080710 7.836359 5.637047 3.751638 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336836 0.000000 38 H 4.727224 2.458531 0.000000 39 H 6.290395 4.956415 4.301634 0.000000 40 H 4.745890 4.297045 4.956070 2.473173 0.000000 41 H 8.223261 8.795562 10.074062 7.347577 5.466948 42 H 11.094002 12.212341 13.883333 11.584460 9.516849 43 H 9.714085 11.119686 13.085277 11.536950 9.243457 44 H 5.988536 7.000835 8.948000 8.245523 6.077307 45 H 4.831419 5.443061 7.240826 6.601199 4.560222 46 H 5.819985 6.901561 8.477868 6.381182 4.040666 47 H 5.394376 7.007802 8.907651 7.552422 5.154210 48 H 6.715047 8.126555 9.938013 8.087108 5.700700 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468560 5.976000 4.531983 0.000000 45 H 4.538881 7.175199 6.084287 1.772637 0.000000 46 H 3.518187 6.439757 6.086301 4.761947 4.406861 47 H 4.912613 6.913866 6.011034 4.912795 4.850451 48 H 3.563297 5.176669 4.579756 4.426503 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729778 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5521095926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5096563486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000048 0.000003 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3097 1634. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2430 614. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000029 0.000000972 0.000000410 2 9 0.000000468 0.000001304 0.000001053 3 9 -0.000000826 0.000000135 -0.000000409 4 8 -0.000000063 -0.000000216 -0.000000389 5 7 0.000001509 -0.000000535 0.000000241 6 7 0.000000835 -0.000000827 0.000000034 7 7 0.000001676 -0.000000589 0.000000277 8 7 -0.000000529 -0.000000135 0.000000286 9 7 0.000000061 -0.000002799 -0.000001400 10 6 0.000001268 -0.000001367 -0.000000103 11 6 0.000000684 -0.000000344 0.000000672 12 6 0.000000383 0.000000655 0.000000575 13 6 -0.000000190 0.000000329 -0.000000062 14 6 -0.000000056 0.000001529 0.000000401 15 6 -0.000001316 0.000001171 0.000000092 16 6 -0.000000277 0.000000706 0.000000555 17 6 0.000000172 0.000000558 0.000000450 18 6 0.000000038 0.000000063 -0.000000207 19 6 -0.000000960 -0.000002104 -0.000002044 20 6 -0.000000045 -0.000000636 -0.000000513 21 6 0.000000139 -0.000000571 -0.000000270 22 6 0.000000580 -0.000001599 -0.000000584 23 6 0.000000131 -0.000001771 -0.000000989 24 6 -0.000000427 -0.000001580 -0.000000577 25 6 -0.000000671 -0.000000967 -0.000000909 26 6 -0.000000307 0.000000801 0.000000226 27 6 -0.000000523 0.000000326 -0.000000022 28 6 -0.000000559 0.000000599 0.000000141 29 6 -0.000000330 0.000001048 0.000000140 30 6 -0.000000169 0.000001462 0.000000922 31 6 -0.000000022 0.000001226 0.000000902 32 1 0.000001572 -0.000001682 -0.000000226 33 1 0.000001234 0.000000188 0.000000524 34 1 -0.000000316 -0.000000196 -0.000000045 35 1 -0.000000075 0.000001514 0.000000628 36 1 0.000000266 0.000000694 0.000000546 37 1 0.000000473 -0.000000372 -0.000000077 38 1 0.000000458 -0.000001466 -0.000000677 39 1 -0.000000800 -0.000001785 -0.000001390 40 1 -0.000000698 -0.000000770 -0.000000731 41 1 -0.000000669 -0.000000103 -0.000000395 42 1 -0.000000537 0.000001207 0.000000432 43 1 0.000000045 0.000001793 0.000001062 44 1 0.000001092 0.000000563 0.000000906 45 1 0.000000884 0.000000169 0.000000359 46 1 -0.000001168 0.000000625 -0.000000205 47 1 -0.000001270 0.000001479 0.000000190 48 1 -0.000001197 0.000001296 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002799 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 0.000000616 RMS 0.000000129 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -4.82D-10 DEPred=-4.48D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00006 0.00060 0.00220 0.00458 0.00535 Eigenvalues --- 0.00774 0.00890 0.01099 0.01147 0.01333 Eigenvalues --- 0.01565 0.01673 0.01787 0.01858 0.01932 Eigenvalues --- 0.01962 0.02015 0.02060 0.02116 0.02149 Eigenvalues --- 0.02167 0.02205 0.02225 0.02312 0.02333 Eigenvalues --- 0.02404 0.02504 0.02611 0.02667 0.02874 Eigenvalues --- 0.02987 0.03221 0.03839 0.04247 0.04404 Eigenvalues --- 0.04757 0.05040 0.05186 0.05406 0.05434 Eigenvalues --- 0.05526 0.05857 0.06133 0.06484 0.06871 Eigenvalues --- 0.07212 0.07914 0.08743 0.09011 0.10214 Eigenvalues --- 0.11599 0.12712 0.13721 0.13972 0.14232 Eigenvalues --- 0.14615 0.15134 0.15231 0.15442 0.15715 Eigenvalues --- 0.15830 0.15897 0.15968 0.16302 0.16783 Eigenvalues --- 0.17024 0.17855 0.18101 0.18759 0.19780 Eigenvalues --- 0.21030 0.21317 0.21605 0.22199 0.22318 Eigenvalues --- 0.22507 0.22988 0.23234 0.24045 0.24408 Eigenvalues --- 0.24858 0.25106 0.25585 0.26964 0.27651 Eigenvalues --- 0.28022 0.28356 0.29667 0.29999 0.30247 Eigenvalues --- 0.32094 0.32415 0.32724 0.33848 0.34370 Eigenvalues --- 0.34454 0.34642 0.34753 0.34775 0.35044 Eigenvalues --- 0.35224 0.35426 0.35497 0.35567 0.35632 Eigenvalues --- 0.35762 0.35826 0.36256 0.36432 0.36651 Eigenvalues --- 0.36964 0.37707 0.38354 0.39593 0.41027 Eigenvalues --- 0.41328 0.41806 0.43518 0.44061 0.44672 Eigenvalues --- 0.45429 0.45615 0.46725 0.47307 0.47700 Eigenvalues --- 0.48039 0.48500 0.49008 0.49894 0.50190 Eigenvalues --- 0.51829 0.53250 0.54147 0.54723 0.59293 Eigenvalues --- 0.62544 0.63180 1.25415 Eigenvalue 1 is 6.13D-05 Eigenvector: D18 D19 D15 D16 D17 1 0.30397 0.29382 0.26846 0.25831 0.25618 D65 D14 D63 D67 D7 1 -0.23651 0.22067 -0.21395 -0.19210 -0.15248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-7.49129384D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.63945 0.04309 -0.02028 0.25850 0.07924 Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.284095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991771 7.925969 6.672889 2 9 0 -2.016731 10.808366 2.836406 3 9 0 2.401881 9.484276 -0.008785 4 8 0 1.073526 8.395155 4.459993 5 7 0 1.118778 11.162708 5.088459 6 7 0 2.141117 10.899657 5.933400 7 7 0 2.716598 12.529620 4.474733 8 7 0 -0.509381 7.358193 6.484844 9 7 0 3.786729 4.284883 11.984508 10 6 0 3.070445 11.743852 5.526157 11 6 0 1.482684 12.129604 4.227319 12 6 0 -0.105893 10.394576 5.141462 13 6 0 -0.065435 9.168547 4.188094 14 6 0 -1.363925 8.315528 4.368346 15 6 0 -1.368327 7.099388 3.430969 16 6 0 -1.496664 7.856795 5.797006 17 6 0 -2.208049 7.236958 8.038234 18 6 0 -0.889399 7.009070 7.764260 19 6 0 2.996948 4.748077 11.272855 20 6 0 0.111143 6.432795 8.681729 21 6 0 -0.107127 6.404094 10.064311 22 6 0 0.833413 5.849679 10.917471 23 6 0 2.017895 5.320630 10.392495 24 6 0 2.251787 5.352510 9.013663 25 6 0 1.302007 5.905732 8.169065 26 6 0 0.056824 9.654373 2.746434 27 6 0 1.182334 9.332437 1.990247 28 6 0 1.304685 9.809500 0.695310 29 6 0 0.340871 10.608778 0.103135 30 6 0 -0.787620 10.936451 0.846322 31 6 0 -0.908114 10.458264 2.139709 32 1 0 4.035966 11.799206 6.008442 33 1 0 0.825691 12.505587 3.456259 34 1 0 0.919291 7.960254 5.317131 35 1 0 -2.220503 8.950639 4.131617 36 1 0 -2.756235 7.023459 8.943619 37 1 0 -1.010012 6.833187 10.484827 38 1 0 0.659296 5.832799 11.987167 39 1 0 3.170983 4.943580 8.610075 40 1 0 1.477305 5.927281 7.099984 41 1 0 1.958721 8.715604 2.422296 42 1 0 0.471910 10.964805 -0.911418 43 1 0 -1.573555 11.558403 0.434857 44 1 0 -0.944867 11.045760 4.893644 45 1 0 -0.215976 10.058780 6.173031 46 1 0 -0.485724 6.482540 3.612126 47 1 0 -2.261927 6.493568 3.598106 48 1 0 -1.360956 7.421090 2.387156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727232 5.419636 0.000000 4 O 4.652278 4.243737 4.787556 0.000000 5 N 5.466581 3.876688 5.517734 2.838374 0.000000 6 N 5.977977 5.185307 6.113989 3.095676 1.352146 7 N 7.655780 5.296341 5.429098 4.449012 2.190465 8 N 2.553427 5.242795 7.427173 2.771445 4.367508 9 N 9.349806 12.646096 13.144983 8.993005 10.098413 10 C 7.255459 5.830030 6.015667 4.042049 2.082862 11 C 6.608488 3.990766 5.078116 3.763995 1.344945 12 C 4.094824 3.022549 5.800226 2.419321 1.446601 13 C 4.035053 2.885069 4.878640 1.403316 2.487910 14 C 2.848255 2.997872 5.891226 2.440473 3.845621 15 C 3.718716 3.811883 5.633300 2.949669 5.044158 16 C 1.734158 4.212765 7.180150 2.946746 4.274533 17 C 1.718465 6.312730 9.542348 4.991389 5.931312 18 C 2.540033 6.323707 8.796556 4.085644 5.333422 19 C 8.192890 11.534199 12.249942 7.963405 9.106139 20 C 3.986613 7.605345 9.491262 4.753955 6.024865 21 C 4.705212 8.676797 10.828200 6.063551 6.993308 22 C 6.079432 9.900278 11.621250 6.945222 7.892217 23 C 6.761658 10.172901 11.210264 6.748267 7.941730 24 C 6.292600 9.281439 9.924645 5.601955 7.102770 25 C 4.975584 7.967878 8.994050 4.472879 6.095859 26 C 5.262923 2.374747 3.622079 2.357032 2.981258 27 C 6.428719 3.623308 2.346589 2.643857 3.599006 28 C 7.598597 4.076007 1.343636 4.028232 4.600597 29 C 7.840002 3.615092 2.350488 4.941571 5.075966 30 C 6.918827 2.342552 3.607345 4.793815 4.656314 31 C 5.594985 1.355355 4.064572 3.683345 3.646869 32 H 8.051867 6.904978 6.651027 4.770881 3.124338 33 H 6.774410 3.368106 4.859961 4.238461 2.133846 34 H 4.139525 4.783927 5.734640 0.973454 3.216799 35 H 2.846553 2.273817 6.228494 3.356638 4.118202 36 H 2.454835 7.222910 10.621079 6.054050 6.856483 37 H 4.433105 8.678356 11.348356 6.563497 7.238597 38 H 6.778879 10.754246 12.659887 7.962135 8.729904 39 H 7.115257 9.728481 9.772113 5.791017 7.435784 40 H 4.914245 7.362837 8.002603 3.636343 5.620006 41 H 6.572552 4.511691 2.587933 2.244654 3.715138 42 H 8.874307 4.501554 2.594513 5.984739 6.037891 43 H 7.356558 2.554681 4.505876 5.763237 5.390848 44 H 4.133839 2.331840 6.137814 3.359713 2.076116 45 H 3.536068 3.864927 6.737810 2.713846 2.043654 46 H 4.210942 4.653869 5.519029 2.609260 5.163135 47 H 3.469687 4.388369 6.610984 3.934988 5.954090 48 H 4.613238 3.479297 4.914897 3.342478 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457713 6.418033 0.000000 9 N 9.114778 11.203463 7.625490 0.000000 10 C 1.319910 1.359460 5.741798 9.892400 0.000000 11 C 2.203864 1.320519 5.641907 11.270415 2.087288 12 C 2.435432 3.601305 3.344713 9.965347 3.472414 13 C 3.303288 4.372492 2.957961 9.973636 4.272745 14 C 4.627357 5.866903 2.475137 10.038987 5.723422 15 C 5.746338 6.874844 3.182911 10.375889 6.757481 16 C 4.744583 6.429252 1.302479 8.885830 6.003420 17 C 6.063080 8.059960 2.305036 7.760490 7.381404 18 C 5.260489 7.368899 1.379567 6.862788 6.565640 19 C 8.190492 10.336608 6.483217 1.159635 9.053773 20 C 5.623786 7.852292 2.463273 5.388118 6.849995 21 C 6.506083 8.760073 3.726217 4.831183 7.694467 22 C 7.214799 9.469787 4.871025 3.508451 8.295290 23 C 7.143126 9.352947 5.080209 2.595391 8.126923 24 C 6.345952 8.504637 4.247556 3.510242 7.326811 25 C 5.535485 7.715248 2.868339 4.833074 6.648006 26 C 4.006466 4.281176 4.423658 11.317493 4.601597 27 C 4.350161 4.329968 5.192393 11.495474 4.677878 28 C 5.415316 4.865860 6.543582 12.811243 5.495154 29 C 6.108804 5.333346 7.212173 13.893617 6.176417 30 C 5.870027 5.289905 6.683882 13.755988 6.118612 31 C 4.887200 4.783450 5.352534 12.532847 5.380492 32 H 2.098874 2.150930 6.372578 9.604194 1.080692 33 H 3.231963 2.147882 6.119674 12.209781 3.147004 34 H 3.242335 4.981873 1.940911 8.135384 4.357381 35 H 5.105764 6.107520 3.316851 10.932704 6.143363 36 H 6.933281 8.957715 3.347532 7.717331 8.240834 37 H 6.868863 9.080650 4.065234 5.634858 8.084130 38 H 8.032243 10.272125 5.828223 3.489540 9.082886 39 H 6.610603 8.651909 4.887949 3.492824 7.467554 40 H 5.150349 7.212397 2.524446 5.647078 6.232779 41 H 4.138987 4.396999 4.943521 10.696205 4.476625 42 H 7.045710 6.041349 8.287055 14.896788 6.985819 43 H 6.668336 5.972376 7.441544 14.663941 6.893654 44 H 3.259714 3.972864 4.039767 10.880157 4.124334 45 H 2.514038 4.193955 2.734316 9.117719 3.749464 46 H 5.639108 6.896821 3.003305 9.652996 6.632591 47 H 6.652369 7.873253 3.486008 10.573376 7.727681 48 H 6.077894 6.861597 4.185712 11.333297 6.940959 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341567 1.553608 0.000000 14 C 4.761328 2.550057 1.564035 0.000000 15 C 5.836567 3.921453 2.559723 1.535478 0.000000 16 C 5.440342 2.967206 2.521449 1.506361 2.487622 17 C 7.216825 4.772934 4.810967 3.917134 4.685184 18 C 6.660075 4.353688 4.258077 3.669365 4.360612 19 C 10.315984 8.894074 8.894526 8.911575 9.277902 20 C 7.360471 5.317547 5.263865 4.932117 5.495785 21 C 8.329432 6.337065 6.494141 6.138171 6.787878 22 C 9.198757 7.409498 7.556939 7.334831 7.902983 23 C 9.200977 7.604522 7.592188 7.529707 7.943130 24 C 8.332444 6.780489 6.574022 6.590282 6.879191 25 C 7.369300 5.594487 5.325785 5.230657 5.568218 26 C 3.217587 2.512079 1.526224 2.538037 3.004596 27 C 3.594279 3.566206 2.532650 3.629447 3.683484 28 C 4.229616 4.701098 3.806257 4.779606 4.687594 29 C 4.541535 5.062630 4.350430 5.133941 5.129489 30 C 4.243705 4.382534 3.848957 4.427868 4.662690 31 C 3.587117 3.107754 2.563076 3.125044 3.627836 32 H 3.130625 4.458659 5.201493 6.632100 7.611704 33 H 1.080525 2.857293 3.530655 4.814863 5.834496 34 H 4.346100 2.647223 1.924677 2.497897 3.087376 35 H 4.881452 2.752511 2.166793 1.092306 2.155050 36 H 8.141538 5.731068 5.869993 4.953897 5.685187 37 H 8.568662 6.484788 6.781960 6.303485 7.067967 38 H 10.027111 8.261900 8.513400 8.264611 8.883919 39 H 8.584746 7.244485 6.919441 7.065953 7.216369 40 H 6.835280 5.128260 4.622224 4.608488 4.788854 41 H 3.891030 3.804661 2.724043 3.871324 3.833905 42 H 5.365169 6.107076 5.433259 6.185860 6.097889 43 H 4.904042 5.065635 4.698151 5.102207 5.376023 44 H 2.740750 1.090564 2.189779 2.811710 4.229963 45 H 3.310522 1.090418 2.180631 2.759275 4.195809 46 H 6.011857 4.217484 2.779032 2.168630 1.091928 47 H 6.795802 4.716810 3.511150 2.172376 1.092462 48 H 5.800224 4.242995 2.824068 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365956 0.000000 19 C 7.735735 6.614326 5.703159 0.000000 20 C 3.596449 2.537601 1.474763 4.228485 0.000000 21 C 4.717102 3.035214 2.503633 3.719981 1.400000 22 C 5.973017 4.411921 3.775580 2.453713 2.420793 23 C 6.316864 5.203217 4.267412 1.435756 2.792729 24 C 5.537979 4.938901 3.764604 2.454497 2.420651 25 C 4.155222 3.756298 2.486660 3.721089 1.399563 26 C 3.866601 6.243132 5.750787 10.267226 6.753462 27 C 4.883232 7.243195 6.559675 10.510756 7.370977 28 C 6.139049 8.536733 7.913689 11.847625 8.752690 29 C 6.585598 8.990659 8.553613 12.890508 9.543787 30 C 5.873354 8.211422 7.955661 12.701634 9.082086 31 C 4.526571 6.845380 6.597944 11.457316 7.748632 32 H 6.796860 7.995117 7.091370 8.860701 7.165827 33 H 5.699447 7.612918 7.191113 11.224637 8.043315 34 H 2.465324 4.208066 3.188189 7.078516 3.782427 35 H 2.119895 4.265971 4.328697 9.791864 5.699090 36 H 3.490293 1.079727 2.208206 6.610736 2.939273 37 H 4.822890 2.753932 2.728913 4.585238 2.160663 38 H 6.860234 5.078130 4.649194 2.674225 3.403878 39 H 6.179572 5.875421 4.633395 2.675613 3.403751 40 H 3.776939 4.022114 2.685669 4.594855 2.150316 41 H 4.905702 7.147527 6.289725 9.754568 6.914136 42 H 7.651010 10.058593 9.631635 13.909710 10.615919 43 H 6.516168 8.768626 8.653592 13.591624 9.854997 44 H 3.360066 5.098141 4.953623 9.792499 6.061699 45 H 2.574935 3.925559 3.505173 8.033346 4.421350 46 H 2.772053 4.808949 4.204808 8.592098 5.104861 47 H 2.697995 4.502251 4.416607 9.465954 5.610559 48 H 3.440251 5.717180 5.413444 10.251437 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407763 1.399461 0.000000 24 C 2.788219 2.425581 1.398892 0.000000 25 C 2.413707 2.788630 2.408003 1.386175 0.000000 26 C 8.008903 9.046802 9.004964 7.912146 6.708779 27 C 8.684953 9.588882 9.348289 8.143213 7.066429 28 C 10.068178 10.972459 10.709530 9.484554 8.431870 29 C 10.821511 11.825458 11.689646 10.520335 9.386248 30 C 10.294496 11.398729 11.425312 10.350065 9.126732 31 C 8.937404 10.065836 10.152107 9.127154 7.871678 32 H 7.919756 8.351753 8.078643 7.333113 6.846595 33 H 9.042384 9.998542 10.057650 9.169787 8.123761 34 H 5.100087 5.985458 5.825278 4.715954 3.535684 35 H 6.793240 8.061647 8.386869 7.535401 6.162833 36 H 2.942335 4.261388 5.271735 5.279892 4.280021 37 H 1.084507 2.133703 3.385939 3.872475 3.401229 38 H 2.147360 1.083905 2.156638 3.407114 3.872505 39 H 3.872197 3.407245 2.156107 1.083987 2.147859 40 H 3.394851 3.872186 3.391296 2.142977 1.083572 41 H 8.246891 9.035920 8.663338 7.405566 6.430553 42 H 11.899664 12.892548 12.728913 11.540063 10.427773 43 H 11.020149 12.176543 12.286695 11.257986 10.001975 44 H 6.998762 8.151565 8.473041 7.720508 6.495899 45 H 5.339535 6.428643 6.726375 6.025614 4.851415 46 H 6.463760 7.450416 7.320625 6.160157 4.928934 47 H 6.816376 7.973006 8.115194 7.141700 5.825877 48 H 7.845067 8.947114 8.939464 7.825696 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381295 1.390392 0.000000 31 C 1.394797 2.379033 2.720968 2.393795 1.384208 32 H 5.574458 5.511266 6.296682 7.067071 7.117500 33 H 3.037174 3.513583 3.888593 3.882830 3.446263 34 H 3.197245 3.608356 4.992943 5.876649 5.635550 35 H 2.756845 4.038630 4.997280 5.053586 4.097532 36 H 7.296582 8.318237 9.606649 10.029991 9.206148 37 H 8.305418 9.121980 10.490516 11.129218 10.477929 38 H 10.017911 10.604689 11.989025 12.811775 12.339337 39 H 8.140753 8.187730 9.476485 10.605283 10.576431 40 H 5.904438 6.147479 7.491414 8.494927 8.326461 41 H 2.145592 1.081631 2.146358 3.402947 3.867589 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409817 3.868990 3.377982 2.162604 1.083431 44 H 2.747700 3.986248 4.920857 4.979262 4.051850 45 H 3.461146 4.469734 5.690341 6.120148 5.428711 46 H 3.332313 3.678970 4.773054 5.479244 5.251489 47 H 4.011563 4.744188 5.669423 5.993691 5.430019 48 H 2.669595 3.206105 3.958850 4.274848 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419435 0.000000 33 H 2.988464 4.161548 0.000000 34 H 4.435704 4.992908 4.912398 0.000000 35 H 2.821878 7.126024 4.730017 3.499230 0.000000 36 H 7.842615 8.806647 8.543713 5.247713 5.211179 37 H 9.099041 8.376232 9.216653 5.630060 6.805304 38 H 10.992002 9.096431 10.831905 7.005929 8.928820 39 H 9.429550 7.383516 9.447019 5.001392 8.073489 40 H 7.129120 6.497516 7.548208 2.760964 5.623671 41 H 3.366818 5.165655 4.088619 3.167182 4.521387 42 H 3.386802 7.828358 4.644973 6.929812 6.061201 43 H 2.135331 7.911357 3.972708 6.557252 4.570012 44 H 2.816143 5.159375 2.707775 3.629707 2.568553 45 H 4.111730 4.597303 3.801682 2.534799 3.068138 46 H 4.260611 7.379360 6.166133 2.657960 3.061183 47 H 4.436050 8.580383 6.760020 3.902098 2.514666 48 H 3.080702 7.836350 5.637066 3.751663 2.474164 36 37 38 39 40 36 H 0.000000 37 H 2.336840 0.000000 38 H 4.727231 2.458534 0.000000 39 H 6.290395 4.956413 4.301631 0.000000 40 H 4.745888 4.297043 4.956069 2.473174 0.000000 41 H 8.223249 8.795527 10.074018 7.347542 5.466926 42 H 11.094002 12.212320 13.883302 11.584428 9.516829 43 H 9.714086 11.119673 13.085259 11.536929 9.243441 44 H 5.988510 7.000810 8.947981 8.245525 6.077309 45 H 4.831381 5.443025 7.240800 6.601208 4.560233 46 H 5.820020 6.901584 8.477886 6.381176 4.040662 47 H 5.394407 7.007821 8.907665 7.552404 5.154191 48 H 6.715066 8.126565 9.938022 8.087104 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468558 5.975998 4.531979 0.000000 45 H 4.538881 7.175199 6.084285 1.772637 0.000000 46 H 3.518179 6.439737 6.086279 4.761941 4.406869 47 H 4.912622 6.913872 6.011036 4.912791 4.850452 48 H 3.563322 5.176670 4.579741 4.426494 4.754075 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322644 0.0729781 0.0655161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5546688325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5122155373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000014 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3652 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000312 0.000001264 0.000000044 2 9 0.000000004 0.000002094 0.000000895 3 9 -0.000000265 0.000000294 -0.000000661 4 8 0.000000486 0.000001353 -0.000001744 5 7 0.000000321 -0.000000356 0.000000469 6 7 0.000001231 -0.000000095 0.000000787 7 7 0.000002612 -0.000001068 0.000000901 8 7 -0.000001290 0.000000833 -0.000000371 9 7 -0.000001910 -0.000002433 -0.000002201 10 6 0.000003370 -0.000000295 -0.000000531 11 6 -0.000000103 -0.000000592 0.000000630 12 6 0.000000455 -0.000000182 -0.000000762 13 6 -0.000000436 0.000000357 0.000000107 14 6 -0.000000467 0.000000836 0.000000530 15 6 -0.000001149 0.000000742 0.000000463 16 6 0.000000475 0.000000660 0.000000678 17 6 -0.000000988 0.000000147 0.000000416 18 6 0.000000910 0.000000443 -0.000000827 19 6 0.000001494 -0.000002145 -0.000001159 20 6 0.000000378 -0.000001125 0.000000555 21 6 0.000001013 -0.000001394 0.000000922 22 6 -0.000000488 -0.000001273 -0.000001019 23 6 -0.000000793 -0.000001728 -0.000001291 24 6 -0.000000611 -0.000001381 -0.000001640 25 6 0.000000298 -0.000001394 -0.000000424 26 6 0.000000489 0.000000267 0.000000586 27 6 -0.000001482 0.000000529 0.000001052 28 6 -0.000002013 0.000000749 0.000000477 29 6 0.000000052 0.000001097 0.000000690 30 6 -0.000000142 0.000001386 0.000000871 31 6 0.000001214 0.000000011 0.000000449 32 1 0.000001482 -0.000001697 -0.000000289 33 1 0.000001364 -0.000000029 0.000000681 34 1 -0.000000711 -0.000000797 0.000000037 35 1 -0.000000171 0.000000832 0.000000955 36 1 -0.000000068 0.000000635 0.000000820 37 1 0.000000269 -0.000000300 0.000000188 38 1 0.000000169 -0.000001353 -0.000000721 39 1 -0.000000664 -0.000001680 -0.000001575 40 1 -0.000000544 -0.000000872 -0.000000965 41 1 -0.000000775 -0.000000161 -0.000000619 42 1 -0.000000717 0.000001087 0.000000420 43 1 -0.000000053 0.000001993 0.000000824 44 1 0.000000722 0.000000616 0.000000918 45 1 0.000000962 0.000000136 0.000000308 46 1 -0.000001847 0.000001149 -0.000000043 47 1 -0.000001141 0.000001505 0.000000076 48 1 -0.000001255 0.000001335 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001927 RMS 0.000000503 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= 2.04D-10 DEPred=-1.28D-11 R=-1.59D+01 Trust test=-1.59D+01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00250 0.00303 0.00429 0.00523 Eigenvalues --- 0.00796 0.00902 0.00997 0.01176 0.01545 Eigenvalues --- 0.01588 0.01744 0.01828 0.01847 0.01942 Eigenvalues --- 0.01965 0.02042 0.02098 0.02138 0.02159 Eigenvalues --- 0.02185 0.02220 0.02232 0.02301 0.02323 Eigenvalues --- 0.02393 0.02445 0.02587 0.02743 0.02929 Eigenvalues --- 0.02976 0.03387 0.03695 0.04435 0.04812 Eigenvalues --- 0.04906 0.05070 0.05291 0.05354 0.05459 Eigenvalues --- 0.05615 0.05907 0.06095 0.06611 0.06987 Eigenvalues --- 0.07912 0.08237 0.08448 0.08905 0.10660 Eigenvalues --- 0.11798 0.12839 0.13632 0.13949 0.14484 Eigenvalues --- 0.14552 0.15010 0.15229 0.15486 0.15762 Eigenvalues --- 0.15828 0.15907 0.15972 0.16076 0.16762 Eigenvalues --- 0.17614 0.18281 0.19052 0.19429 0.20162 Eigenvalues --- 0.21027 0.21392 0.22078 0.22177 0.22445 Eigenvalues --- 0.22727 0.22959 0.23573 0.23942 0.24224 Eigenvalues --- 0.24408 0.24942 0.25876 0.26687 0.28073 Eigenvalues --- 0.28462 0.29199 0.29568 0.30038 0.30875 Eigenvalues --- 0.31938 0.32693 0.33439 0.33574 0.34229 Eigenvalues --- 0.34535 0.34678 0.34884 0.35058 0.35286 Eigenvalues --- 0.35345 0.35473 0.35566 0.35577 0.35714 Eigenvalues --- 0.35769 0.36029 0.36324 0.36534 0.36804 Eigenvalues --- 0.37029 0.37642 0.38141 0.38940 0.40393 Eigenvalues --- 0.41198 0.42412 0.42825 0.43374 0.44381 Eigenvalues --- 0.44979 0.45989 0.46093 0.47303 0.47653 Eigenvalues --- 0.47894 0.48692 0.49268 0.49594 0.50466 Eigenvalues --- 0.51233 0.52597 0.53479 0.54936 0.59430 Eigenvalues --- 0.61300 0.63929 1.25639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-1.29135416D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04508 0.28406 0.02533 0.49034 0.15519 Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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-3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 -0.00001 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00514 D112 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.716191D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925950 6.672880 2 9 0 -2.016735 10.808382 2.836416 3 9 0 2.401841 9.484272 -0.008817 4 8 0 1.073544 8.395181 4.459979 5 7 0 1.118797 11.162722 5.088453 6 7 0 2.141127 10.899691 5.933414 7 7 0 2.716631 12.529612 4.474710 8 7 0 -0.509362 7.358210 6.484854 9 7 0 3.786684 4.284862 11.984558 10 6 0 3.070464 11.743871 5.526157 11 6 0 1.482716 12.129594 4.227293 12 6 0 -0.105878 10.394594 5.141455 13 6 0 -0.065426 9.168563 4.188089 14 6 0 -1.363910 8.315540 4.368353 15 6 0 -1.368316 7.099395 3.430981 16 6 0 -1.496645 7.856805 5.797012 17 6 0 -2.208045 7.236933 8.038225 18 6 0 -0.889387 7.009066 7.764262 19 6 0 2.996925 4.748062 11.272885 20 6 0 0.111147 6.432786 8.681737 21 6 0 -0.107148 6.404057 10.064316 22 6 0 0.833384 5.849637 10.917480 23 6 0 2.017883 5.320616 10.392514 24 6 0 2.251801 5.352526 9.013687 25 6 0 1.302028 5.905749 8.169083 26 6 0 0.056816 9.654383 2.746427 27 6 0 1.182315 9.332441 1.990229 28 6 0 1.304652 9.809498 0.695287 29 6 0 0.340833 10.608773 0.103119 30 6 0 -0.787650 10.936450 0.846317 31 6 0 -0.908128 10.458271 2.139709 32 1 0 4.035981 11.799234 6.008451 33 1 0 0.825737 12.505555 3.456211 34 1 0 0.919311 7.960268 5.317112 35 1 0 -2.220494 8.950644 4.131628 36 1 0 -2.756237 7.023419 8.943603 37 1 0 -1.010046 6.833131 10.484824 38 1 0 0.659246 5.832733 11.987172 39 1 0 3.171011 4.943619 8.610108 40 1 0 1.477344 5.927320 7.100006 41 1 0 1.958706 8.715607 2.422268 42 1 0 0.471858 10.964791 -0.911439 43 1 0 -1.573590 11.558400 0.434858 44 1 0 -0.944852 11.045780 4.893641 45 1 0 -0.215959 10.058797 6.173024 46 1 0 -0.485717 6.482544 3.612144 47 1 0 -2.261919 6.493580 3.598117 48 1 0 -1.360940 7.421092 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727222 5.419635 0.000000 4 O 4.652291 4.243739 4.787550 0.000000 5 N 5.466607 3.876698 5.517750 2.838364 0.000000 6 N 5.978001 5.185321 6.114041 3.095693 1.352147 7 N 7.655809 5.296357 5.429107 4.448986 2.190467 8 N 2.553428 5.242801 7.427181 2.771465 4.367510 9 N 9.349801 12.646126 13.145064 8.993060 10.098458 10 C 7.255486 5.830047 6.015712 4.042048 2.082865 11 C 6.608515 3.990777 5.078105 3.763962 1.344945 12 C 4.094849 3.022549 5.800229 2.419318 1.446602 13 C 4.035061 2.885071 4.878638 1.403316 2.487912 14 C 2.848249 2.997879 5.891217 2.440475 3.845624 15 C 3.718693 3.811894 5.633288 2.949674 5.044162 16 C 1.734157 4.212770 7.180146 2.946756 4.274538 17 C 1.718465 6.312738 9.542352 4.991413 5.931345 18 C 2.540034 6.323716 8.796567 4.085670 5.333443 19 C 8.192887 11.534222 12.250005 7.963451 9.106175 20 C 3.986614 7.605360 9.491290 4.753992 6.024894 21 C 4.705210 8.676817 10.828239 6.063596 6.993357 22 C 6.079428 9.900299 11.621299 6.945270 7.892267 23 C 6.761656 10.172922 11.210314 6.748310 7.941764 24 C 6.292602 9.281457 9.924688 5.601990 7.102784 25 C 4.975587 7.967894 8.994080 4.472910 6.095869 26 C 5.262921 2.374748 3.622078 2.357029 2.981271 27 C 6.428713 3.623307 2.346590 2.643852 3.599022 28 C 7.598588 4.076004 1.343637 4.028227 4.600616 29 C 7.839992 3.615091 2.350487 4.941567 5.075987 30 C 6.918819 2.342551 3.607344 4.793813 4.656335 31 C 5.594982 1.355356 4.064570 3.683343 3.646885 32 H 8.051892 6.904996 6.651089 4.770888 3.124341 33 H 6.774440 3.368114 4.859906 4.238412 2.133846 34 H 4.139538 4.783929 5.734633 0.973454 3.216799 35 H 2.846544 2.273826 6.228486 3.356641 4.118211 36 H 2.454836 7.222918 10.621083 6.054076 6.856522 37 H 4.433100 8.678375 11.348393 6.563543 7.238656 38 H 6.778873 10.754269 12.659942 7.962186 8.729965 39 H 7.115260 9.728499 9.772156 5.791047 7.435784 40 H 4.914251 7.362850 8.002622 3.636362 5.619994 41 H 6.572549 4.511692 2.587932 2.244650 3.715154 42 H 8.874295 4.501552 2.594513 5.984735 6.037914 43 H 7.356550 2.554679 4.505875 5.763235 5.390868 44 H 4.133868 2.331838 6.137814 3.359711 2.076119 45 H 3.536096 3.864922 6.737813 2.713846 2.043653 46 H 4.210913 4.653885 5.519032 2.609271 5.163140 47 H 3.469657 4.388373 6.610966 3.934997 5.954093 48 H 4.613221 3.479315 4.914873 3.342472 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457720 6.418030 0.000000 9 N 9.114833 11.203515 7.625498 0.000000 10 C 1.319911 1.359459 5.741801 9.892458 0.000000 11 C 2.203863 1.320521 5.641902 11.270460 2.087289 12 C 2.435437 3.601307 3.344719 9.965387 3.472419 13 C 3.303307 4.372487 2.957970 9.973676 4.272756 14 C 4.627369 5.866902 2.475139 10.039002 5.723430 15 C 5.746356 6.874839 3.182913 10.375900 6.757491 16 C 4.744591 6.429253 1.302479 8.885835 6.003426 17 C 6.063112 8.059996 2.305037 7.760480 7.381439 18 C 5.260512 7.368918 1.379567 6.862786 6.565662 19 C 8.190537 10.336647 6.483221 1.159634 9.053819 20 C 5.623819 7.852319 2.463277 5.388114 6.850027 21 C 6.506138 8.760129 3.726222 4.831174 7.694525 22 C 7.214857 9.469845 4.871029 3.508441 8.295353 23 C 7.143168 9.352982 5.080212 2.595390 8.126965 24 C 6.345973 8.504643 4.247562 3.510249 7.326825 25 C 5.535500 7.715248 2.868345 4.833078 6.648014 26 C 4.006498 4.281182 4.423664 11.317541 4.601623 27 C 4.350207 4.329974 5.192399 11.495538 4.677916 28 C 5.415365 4.865875 6.543588 12.811312 5.495198 29 C 6.108848 5.333371 7.212179 13.893680 6.176462 30 C 5.870062 5.289932 6.683887 13.756037 6.118650 31 C 4.887229 4.783467 5.352540 12.532888 5.380520 32 H 2.098875 2.150930 6.372581 9.604259 1.080692 33 H 3.231962 2.147882 6.119667 12.209820 3.147005 34 H 3.242356 4.981858 1.940928 8.135433 4.357386 35 H 5.105776 6.107530 3.316850 10.932713 6.143376 36 H 6.933319 8.957760 3.347533 7.717313 8.240877 37 H 6.868926 9.080721 4.065237 5.634846 8.084201 38 H 8.032312 10.272201 5.828227 3.489524 9.082964 39 H 6.610610 8.651895 4.887955 3.492839 7.467550 40 H 5.150342 7.212369 2.524452 5.647085 6.232760 41 H 4.139039 4.396999 4.943530 10.696279 4.476664 42 H 7.045758 6.041379 8.287060 14.896854 6.985869 43 H 6.668369 5.972408 7.441548 14.663986 6.893691 44 H 3.259714 3.972873 4.039775 10.880190 4.124339 45 H 2.514035 4.193958 2.734317 9.117752 3.749465 46 H 5.639130 6.896817 3.003301 9.653007 6.632604 47 H 6.652386 7.873249 3.486014 10.573383 7.727691 48 H 6.077911 6.861589 4.185713 11.333310 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341554 1.553607 0.000000 14 C 4.761323 2.550059 1.564035 0.000000 15 C 5.836557 3.921455 2.559725 1.535478 0.000000 16 C 5.440343 2.967214 2.521454 1.506361 2.487618 17 C 7.216859 4.772966 4.810983 3.917131 4.685164 18 C 6.660093 4.353711 4.258093 3.669366 4.360603 19 C 10.316017 8.894108 8.894558 8.911585 9.277907 20 C 7.360496 5.317577 5.263889 4.932123 5.495782 21 C 8.329483 6.337109 6.494172 6.138177 6.787870 22 C 9.198810 7.409542 7.556972 7.334837 7.902977 23 C 9.201007 7.604554 7.592217 7.529715 7.943132 24 C 8.332450 6.780508 6.574046 6.590292 6.879201 25 C 7.369302 5.594503 5.325805 5.230666 5.568226 26 C 3.217580 2.512079 1.526222 2.538033 3.004593 27 C 3.594268 3.566208 2.532647 3.629439 3.683473 28 C 4.229611 4.701100 3.806255 4.779597 4.687583 29 C 4.541542 5.062633 4.350429 5.133935 5.129482 30 C 4.243718 4.382537 3.848957 4.427865 4.662687 31 C 3.587125 3.107755 2.563075 3.125042 3.627837 32 H 3.130627 4.458665 5.201508 6.632109 7.611718 33 H 1.080525 2.857291 3.530627 4.814851 5.834472 34 H 4.346080 2.647228 1.924676 2.497891 3.087366 35 H 4.881459 2.752515 2.166793 1.092306 2.155049 36 H 8.141581 5.731104 5.870010 4.953894 5.685165 37 H 8.568727 6.484838 6.781992 6.303489 7.067953 38 H 10.027177 8.261951 8.513437 8.264617 8.883910 39 H 8.584734 7.244494 6.919461 7.065964 7.216386 40 H 6.835255 5.128260 4.622235 4.608497 4.788871 41 H 3.891014 3.804667 2.724042 3.871315 3.833890 42 H 5.365180 6.107080 5.433258 6.185853 6.097879 43 H 4.904063 5.065637 4.698151 5.102205 5.376022 44 H 2.740759 1.090564 2.189779 2.811716 4.229970 45 H 3.310524 1.090418 2.180629 2.759271 4.195806 46 H 6.011847 4.217488 2.779039 2.168628 1.091927 47 H 6.795793 4.716812 3.511151 2.172376 1.092462 48 H 5.800211 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316866 5.203212 4.267411 1.435756 2.792726 24 C 5.537983 4.938901 3.764605 2.454498 2.420651 25 C 4.155227 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750798 10.267264 6.753484 27 C 4.883229 7.243200 6.559686 10.510806 7.371003 28 C 6.139045 8.536736 7.913699 11.847679 8.752715 29 C 6.585595 8.990661 8.553621 12.890556 9.543810 30 C 5.873352 8.211424 7.955668 12.701672 9.082105 31 C 4.526571 6.845385 6.597952 11.457348 7.748651 32 H 6.796866 7.995150 7.091391 8.860752 7.165859 33 H 5.699446 7.612953 7.191129 11.224667 8.043338 34 H 2.465330 4.208090 3.188215 7.078558 3.782463 35 H 2.119893 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208207 6.610725 2.939271 37 H 4.822890 2.753926 2.728913 4.585233 2.160665 38 H 6.860234 5.078122 4.649193 2.674221 3.403877 39 H 6.179577 5.875422 4.633397 2.675618 3.403750 40 H 3.776945 4.022118 2.685671 4.594856 2.150317 41 H 4.905700 7.147536 6.289739 9.754626 6.914167 42 H 7.651006 10.058593 9.631642 13.909760 10.615941 43 H 6.516167 8.768626 8.653597 13.591658 9.855013 44 H 3.360076 5.098174 4.953645 9.792528 6.061725 45 H 2.574938 3.925595 3.505197 8.033375 4.421379 46 H 2.772042 4.808920 4.204790 8.592100 5.104851 47 H 2.697993 4.502225 4.416597 9.465957 5.610555 48 H 3.440249 5.717164 5.413436 10.251443 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046837 9.004997 7.912173 6.708801 27 C 8.684988 9.588925 9.348331 8.143248 7.066455 28 C 10.068213 10.972503 10.709573 9.484591 8.431897 29 C 10.821542 11.825497 11.689685 10.520369 9.386272 30 C 10.294521 11.398760 11.425343 10.350092 9.126752 31 C 8.937428 10.065865 10.152134 9.127177 7.871696 32 H 7.919816 8.351819 8.078688 7.333129 6.846604 33 H 9.042433 9.998591 10.057676 9.169789 8.123758 34 H 5.100133 5.985505 5.825317 4.715985 3.535712 35 H 6.793241 8.061650 8.386872 7.535408 6.162839 36 H 2.942326 4.261377 5.271727 5.279890 4.280021 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872506 39 H 3.872199 3.407247 2.156107 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246933 9.035970 8.663387 7.405608 6.430584 42 H 11.899695 12.892588 12.728953 11.540097 10.427798 43 H 11.020171 12.176571 12.286722 11.258011 10.001994 44 H 6.998801 8.151604 8.473069 7.720525 6.495914 45 H 5.339581 6.428687 6.726404 6.025628 4.851427 46 H 6.463745 7.450405 7.320622 6.160164 4.928937 47 H 6.816361 7.972994 8.115194 7.141713 5.825890 48 H 7.845061 8.947111 8.939465 7.825704 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574490 5.511314 6.296739 7.067126 7.117544 33 H 3.037139 3.513532 3.888545 3.882801 3.446252 34 H 3.197240 3.608349 4.992936 5.876644 5.635546 35 H 2.756841 4.038622 4.997271 5.053580 4.097528 36 H 7.296590 8.318244 9.606652 10.029993 9.206149 37 H 8.305447 9.122014 10.490549 11.129247 10.477953 38 H 10.017949 10.604736 11.989073 12.811817 12.339371 39 H 8.140778 8.187764 9.476522 10.605317 10.576459 40 H 5.904451 6.147496 7.491431 8.494944 8.326476 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747699 3.986248 4.920857 4.979263 4.051851 45 H 3.461145 4.469736 5.690343 6.120150 5.428711 46 H 3.332322 3.678973 4.773059 5.479252 5.251498 47 H 4.011556 4.744173 5.669406 5.993675 5.430006 48 H 2.669587 3.206082 3.958828 4.274835 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992919 4.912367 0.000000 35 H 2.821877 7.126037 4.730021 3.499227 0.000000 36 H 7.842620 8.806688 8.543759 5.247740 5.211172 37 H 9.099065 8.376304 9.216718 5.630106 6.805302 38 H 10.992033 9.096514 10.831969 7.005979 8.928821 39 H 9.429572 7.383512 9.447002 5.001415 8.073497 40 H 7.129133 6.497498 7.548179 2.760976 5.623678 41 H 3.366817 5.165708 4.088566 3.167176 4.521379 42 H 3.386801 7.828419 4.644949 6.929807 6.061194 43 H 2.135332 7.911399 3.972714 6.557250 4.570010 44 H 2.816143 5.159379 2.707791 3.629713 2.568564 45 H 4.111728 4.597303 3.801687 2.534807 3.068136 46 H 4.260621 7.379378 6.166108 2.657948 3.061181 47 H 4.436043 8.580397 6.760000 3.902094 2.514660 48 H 3.080703 7.836364 5.637037 3.751645 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290394 4.956415 4.301633 0.000000 40 H 4.745892 4.297045 4.956070 2.473173 0.000000 41 H 8.223260 8.795568 10.074073 7.347581 5.466944 42 H 11.094001 12.212349 13.883346 11.584464 9.516846 43 H 9.714085 11.119693 13.085289 11.536954 9.243455 44 H 5.988547 7.000856 8.948026 8.245534 6.077311 45 H 4.831422 5.443080 7.240851 6.601212 4.560227 46 H 5.819988 6.901563 8.477871 6.381191 4.040676 47 H 5.394376 7.007796 8.907647 7.552428 5.154218 48 H 6.715047 8.126555 9.938016 8.087117 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468562 5.976000 4.531980 0.000000 45 H 4.538888 7.175202 6.084285 1.772636 0.000000 46 H 3.518178 6.439742 6.086290 4.761949 4.406865 47 H 4.912606 6.913853 6.011024 4.912796 4.850450 48 H 3.563293 5.176654 4.579743 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5515678462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5091146157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000026 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2581 464. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3663 3661. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000194 0.000001149 0.000000765 2 9 0.000000336 0.000001505 0.000001004 3 9 -0.000000890 0.000000223 -0.000000317 4 8 -0.000000438 -0.000000101 -0.000000192 5 7 0.000000798 -0.000000280 0.000000366 6 7 0.000001200 -0.000000879 0.000000200 7 7 0.000001529 -0.000000903 0.000000428 8 7 -0.000000405 0.000000108 -0.000000444 9 7 -0.000000426 -0.000002691 -0.000001861 10 6 0.000001309 -0.000000916 -0.000000211 11 6 0.000001539 -0.000000105 0.000000253 12 6 0.000000711 -0.000000123 0.000000568 13 6 -0.000000059 0.000000434 0.000000173 14 6 -0.000000281 0.000000853 0.000000467 15 6 -0.000001137 0.000001142 0.000000163 16 6 -0.000000077 0.000000813 0.000000442 17 6 -0.000000005 0.000000474 0.000000311 18 6 -0.000000180 0.000000130 0.000000141 19 6 0.000000080 -0.000002361 -0.000001267 20 6 -0.000000054 -0.000000466 -0.000000254 21 6 0.000000341 -0.000000910 -0.000000317 22 6 0.000000150 -0.000001293 -0.000000809 23 6 -0.000000411 -0.000001650 -0.000000914 24 6 -0.000000498 -0.000001608 -0.000001177 25 6 -0.000000421 -0.000000923 -0.000000711 26 6 -0.000000107 0.000000655 0.000000301 27 6 -0.000000535 0.000000342 -0.000000097 28 6 -0.000000741 0.000000535 0.000000149 29 6 -0.000000380 0.000001035 0.000000475 30 6 -0.000000059 0.000001377 0.000000769 31 6 0.000000101 0.000001140 0.000000645 32 1 0.000001473 -0.000001728 -0.000000287 33 1 0.000001127 0.000000251 0.000000801 34 1 -0.000000194 -0.000000275 -0.000000266 35 1 -0.000000131 0.000001323 0.000000703 36 1 0.000000148 0.000000646 0.000000446 37 1 0.000000538 -0.000000414 0.000000031 38 1 0.000000458 -0.000001387 -0.000000658 39 1 -0.000000770 -0.000001804 -0.000001424 40 1 -0.000000685 -0.000000839 -0.000000831 41 1 -0.000000716 -0.000000028 -0.000000423 42 1 -0.000000538 0.000001234 0.000000444 43 1 0.000000069 0.000001862 0.000001035 44 1 0.000000986 0.000000728 0.000000796 45 1 0.000000886 0.000000158 0.000000338 46 1 -0.000001327 0.000000747 -0.000000175 47 1 -0.000001293 0.000001474 0.000000215 48 1 -0.000001218 0.000001349 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 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 0.000000645 RMS 0.000000080 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -2.41D-10 DEPred=-1.72D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00180 0.00286 0.00415 0.00558 Eigenvalues --- 0.00693 0.00887 0.00963 0.01175 0.01426 Eigenvalues --- 0.01632 0.01705 0.01789 0.01857 0.01939 Eigenvalues --- 0.01959 0.01993 0.02059 0.02102 0.02154 Eigenvalues --- 0.02181 0.02210 0.02220 0.02297 0.02391 Eigenvalues --- 0.02403 0.02539 0.02608 0.02678 0.02911 Eigenvalues --- 0.03029 0.03240 0.03941 0.04255 0.04525 Eigenvalues --- 0.04774 0.05045 0.05166 0.05233 0.05447 Eigenvalues --- 0.05548 0.05666 0.06100 0.06533 0.07171 Eigenvalues --- 0.07872 0.08185 0.08538 0.09205 0.10861 Eigenvalues --- 0.12121 0.12569 0.13104 0.13916 0.14405 Eigenvalues --- 0.14747 0.14940 0.15225 0.15341 0.15627 Eigenvalues --- 0.15775 0.15844 0.15964 0.16034 0.16110 Eigenvalues --- 0.16805 0.18010 0.18594 0.18857 0.19808 Eigenvalues --- 0.20610 0.21620 0.21722 0.22195 0.22553 Eigenvalues --- 0.22755 0.22949 0.23268 0.23775 0.24382 Eigenvalues --- 0.24718 0.24934 0.25772 0.26114 0.27765 Eigenvalues --- 0.27947 0.29249 0.29439 0.30561 0.30748 Eigenvalues --- 0.31187 0.32165 0.32915 0.33748 0.34255 Eigenvalues --- 0.34378 0.34556 0.34764 0.34814 0.35064 Eigenvalues --- 0.35308 0.35413 0.35496 0.35591 0.35665 Eigenvalues --- 0.35785 0.35976 0.36204 0.36420 0.36855 Eigenvalues --- 0.37342 0.37555 0.37965 0.39342 0.40308 Eigenvalues --- 0.41446 0.42356 0.43546 0.43720 0.44926 Eigenvalues --- 0.45226 0.46068 0.46113 0.47490 0.47805 Eigenvalues --- 0.48087 0.48393 0.49148 0.50011 0.50590 Eigenvalues --- 0.51635 0.52693 0.53901 0.54666 0.58179 Eigenvalues --- 0.61675 0.64378 1.26412 Eigenvalue 1 is 5.80D-06 Eigenvector: D13 D7 D12 D6 D9 1 0.29889 -0.21596 0.18693 -0.18624 -0.18090 D5 D106 D111 D50 D76 1 -0.18085 -0.17035 0.16917 -0.16750 0.16327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-3.27740805D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.46530 0.02841 0.29115 0.01177 0.20337 Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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2.04158 D51 -1.06663 0.00000 0.00000 -0.00001 -0.00001 -1.06664 D52 -2.13257 0.00000 0.00000 0.00001 0.00001 -2.13256 D53 1.04242 0.00000 0.00000 -0.00001 -0.00001 1.04241 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00485 D55 3.10197 0.00000 0.00000 0.00000 0.00000 3.10197 D56 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08960 D57 -1.13364 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08273 0.00000 0.00000 0.00000 0.00000 3.08273 D61 -1.10334 0.00000 0.00000 0.00000 0.00000 -1.10333 D62 0.98828 0.00000 0.00000 0.00000 0.00000 0.98828 D63 2.36779 0.00000 0.00000 0.00000 0.00000 2.36779 D64 -0.78837 0.00000 0.00000 -0.00001 -0.00001 -0.78838 D65 -1.76712 0.00000 0.00000 0.00000 0.00000 -1.76713 D66 1.35990 0.00000 0.00000 -0.00001 -0.00001 1.35989 D67 0.30781 0.00000 0.00000 0.00000 -0.00001 0.30781 D68 -2.84835 0.00000 0.00000 -0.00001 -0.00001 -2.84836 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13829 0.00000 0.00000 0.00001 0.00001 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00001 0.00001 -0.02669 D73 2.83210 0.00000 0.00000 -0.00001 -0.00001 2.83209 D74 -0.30781 0.00000 0.00000 -0.00002 -0.00002 -0.30783 D75 -0.32130 0.00000 0.00000 -0.00002 -0.00002 -0.32132 D76 2.82198 0.00000 0.00000 -0.00002 -0.00003 2.82195 D77 3.13136 0.00000 0.00000 -0.00001 -0.00001 3.13136 D78 -0.02954 0.00000 0.00000 -0.00001 -0.00001 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00001 0.00001 -3.13498 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13921 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00001 0.00001 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 -0.00001 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 -0.00001 -0.00001 -3.13069 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 -0.00002 -0.00002 -3.10866 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D104 3.13606 0.00000 0.00000 0.00001 0.00001 3.13608 D105 -0.02359 0.00000 0.00000 0.00002 0.00001 -0.02358 D106 3.10729 0.00000 0.00000 0.00002 0.00002 3.10731 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 -0.00002 -0.00002 0.00512 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13459 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.181848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.925972 6.672891 2 9 0 -2.016735 10.808378 2.836392 3 9 0 2.401847 9.484231 -0.008814 4 8 0 1.073553 8.395205 4.459994 5 7 0 1.118791 11.162749 5.088459 6 7 0 2.141120 10.899735 5.933426 7 7 0 2.716604 12.529675 4.474730 8 7 0 -0.509349 7.358227 6.484860 9 7 0 3.786669 4.284788 11.984529 10 6 0 3.070441 11.743938 5.526179 11 6 0 1.482700 12.129631 4.227304 12 6 0 -0.105880 10.394615 5.141459 13 6 0 -0.065417 9.168581 4.188098 14 6 0 -1.363902 8.315554 4.368361 15 6 0 -1.368304 7.099404 3.430994 16 6 0 -1.496635 7.856823 5.797021 17 6 0 -2.208035 7.236950 8.038231 18 6 0 -0.889377 7.009080 7.764267 19 6 0 2.996912 4.748007 11.272867 20 6 0 0.111155 6.432788 8.681736 21 6 0 -0.107131 6.404069 10.064316 22 6 0 0.833394 5.849631 10.917474 23 6 0 2.017877 5.320580 10.392500 24 6 0 2.251785 5.352479 9.013670 25 6 0 1.302019 5.905722 8.169073 26 6 0 0.056826 9.654391 2.746431 27 6 0 1.182323 9.332433 1.990235 28 6 0 1.304656 9.809463 0.695283 29 6 0 0.340832 10.608723 0.103101 30 6 0 -0.787650 10.936410 0.846292 31 6 0 -0.908123 10.458259 2.139694 32 1 0 4.035951 11.799319 6.008482 33 1 0 0.825719 12.505576 3.456216 34 1 0 0.919309 7.960282 5.317120 35 1 0 -2.220488 8.950655 4.131634 36 1 0 -2.756229 7.023436 8.943609 37 1 0 -1.010016 6.833165 10.484830 38 1 0 0.659260 5.832729 11.987167 39 1 0 3.170982 4.943549 8.610084 40 1 0 1.477326 5.927281 7.099993 41 1 0 1.958713 8.715603 2.422281 42 1 0 0.471852 10.964714 -0.911468 43 1 0 -1.573596 11.558343 0.434817 44 1 0 -0.944854 11.045798 4.893638 45 1 0 -0.215967 10.058823 6.173029 46 1 0 -0.485705 6.482557 3.612164 47 1 0 -2.261907 6.493589 3.598132 48 1 0 -1.360927 7.421095 2.387177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896697 0.000000 3 F 8.727212 5.419634 0.000000 4 O 4.652287 4.243744 4.787545 0.000000 5 N 5.466598 3.876714 5.517776 2.838364 0.000000 6 N 5.977996 5.185338 6.114069 3.095702 1.352147 7 N 7.655802 5.296368 5.429178 4.449008 2.190470 8 N 2.553430 5.242812 7.427164 2.771459 4.367512 9 N 9.349796 12.646151 13.145045 8.993062 10.098500 10 C 7.255479 5.830059 6.015766 4.042070 2.082863 11 C 6.608505 3.990788 5.078156 3.763971 1.344945 12 C 4.094842 3.022565 5.800242 2.419318 1.446602 13 C 4.035058 2.885080 4.878637 1.403314 2.487912 14 C 2.848249 2.997881 5.891208 2.440476 3.845624 15 C 3.718694 3.811890 5.633269 2.949679 5.044165 16 C 1.734156 4.212778 7.180135 2.946754 4.274536 17 C 1.718464 6.312751 9.542338 4.991408 5.931342 18 C 2.540032 6.323729 8.796551 4.085665 5.333446 19 C 8.192883 11.534248 12.249990 7.963455 9.106216 20 C 3.986612 7.605377 9.491272 4.753988 6.024907 21 C 4.705208 8.676832 10.828219 6.063585 6.993359 22 C 6.079425 9.900318 11.621280 6.945263 7.892281 23 C 6.761651 10.172944 11.210297 6.748311 7.941797 24 C 6.292597 9.281480 9.924672 5.601998 7.102830 25 C 4.975583 7.967914 8.994064 4.472918 6.095908 26 C 5.262921 2.374749 3.622078 2.357028 2.981276 27 C 6.428708 3.623309 2.346589 2.643849 3.599039 28 C 7.598581 4.076005 1.343636 4.028223 4.600643 29 C 7.839987 3.615089 2.350487 4.941564 5.076018 30 C 6.918818 2.342550 3.607343 4.793813 4.656365 31 C 5.594984 1.355357 4.064569 3.683344 3.646903 32 H 8.051884 6.905008 6.651149 4.770913 3.124338 33 H 6.774425 3.368116 4.859953 4.238412 2.133845 34 H 4.139525 4.783933 5.734624 0.973455 3.216811 35 H 2.846542 2.273830 6.228483 3.356642 4.118210 36 H 2.454832 7.222931 10.621070 6.054071 6.856520 37 H 4.433100 8.678387 11.348371 6.563526 7.238642 38 H 6.778870 10.754289 12.659923 7.962177 8.729974 39 H 7.115254 9.728523 9.772143 5.791062 7.435845 40 H 4.914246 7.362871 8.002611 3.636383 5.620048 41 H 6.572540 4.511694 2.587930 2.244646 3.715170 42 H 8.874288 4.501551 2.594513 5.984732 6.037952 43 H 7.356551 2.554679 4.505874 5.763236 5.390902 44 H 4.133865 2.331857 6.137829 3.359711 2.076118 45 H 3.536083 3.864937 6.737825 2.713848 2.043655 46 H 4.210909 4.653881 5.519011 2.609277 5.163143 47 H 3.469658 4.388367 6.610946 3.935002 5.954095 48 H 4.613223 3.479305 4.914852 3.342477 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457730 6.418043 0.000000 9 N 9.114889 11.203583 7.625494 0.000000 10 C 1.319911 1.359459 5.741815 9.892532 0.000000 11 C 2.203863 1.320521 5.641907 11.270509 2.087285 12 C 2.435440 3.601309 3.344723 9.965417 3.472420 13 C 3.303312 4.372500 2.957968 9.973683 4.272767 14 C 4.627375 5.866912 2.475137 10.038998 5.723439 15 C 5.746368 6.874860 3.182906 10.375875 6.757512 16 C 4.744595 6.429260 1.302480 8.885832 6.003433 17 C 6.063114 8.059997 2.305039 7.760477 7.381440 18 C 5.260522 7.368929 1.379568 6.862783 6.565674 19 C 8.190591 10.336712 6.483220 1.159634 9.053888 20 C 5.623841 7.852344 2.463276 5.388112 6.850054 21 C 6.506143 8.760137 3.726218 4.831175 7.694534 22 C 7.214877 9.469869 4.871026 3.508443 8.295379 23 C 7.143214 9.353036 5.080209 2.595390 8.127023 24 C 6.346039 8.504715 4.247560 3.510247 7.326906 25 C 5.535556 7.715308 2.868345 4.833075 6.648081 26 C 4.006507 4.281202 4.423661 11.317545 4.601639 27 C 4.350227 4.330022 5.192389 11.495532 4.677953 28 C 5.415395 4.865939 6.543575 12.811304 5.495247 29 C 6.108880 5.333432 7.212169 13.893678 6.176509 30 C 5.870092 5.289977 6.683883 13.756046 6.118686 31 C 4.887247 4.783493 5.352540 12.532901 5.380541 32 H 2.098873 2.150928 6.372597 9.604346 1.080691 33 H 3.231962 2.147883 6.119665 12.209861 3.147002 34 H 3.242382 4.981891 1.940915 8.135438 4.357422 35 H 5.105780 6.107534 3.316850 10.932713 6.143380 36 H 6.933320 8.957759 3.347536 7.717313 8.240877 37 H 6.868911 9.080706 4.065233 5.634848 8.084185 38 H 8.032325 10.272218 5.828223 3.489530 9.082982 39 H 6.610694 8.651990 4.887954 3.492837 7.467656 40 H 5.150418 7.212449 2.524455 5.647083 6.232849 41 H 4.139062 4.397054 4.943516 10.696267 4.476710 42 H 7.045796 6.041452 8.287048 14.896851 6.985925 43 H 6.668401 5.972453 7.441547 14.664000 6.893728 44 H 3.259714 3.972865 4.039782 10.880226 4.124331 45 H 2.514042 4.193961 2.734324 9.117791 3.749468 46 H 5.639143 6.896843 3.003288 9.652972 6.632629 47 H 6.652396 7.873267 3.486008 10.573350 7.727708 48 H 6.077924 6.861613 4.185707 11.333285 6.940989 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341559 1.553608 0.000000 14 C 4.761325 2.550058 1.564037 0.000000 15 C 5.836567 3.921457 2.559729 1.535479 0.000000 16 C 5.440343 2.967212 2.521453 1.506361 2.487617 17 C 7.216856 4.772965 4.810981 3.917129 4.685158 18 C 6.660097 4.353715 4.258091 3.669363 4.360595 19 C 10.316064 8.894137 8.894566 8.911583 9.277886 20 C 7.360511 5.317588 5.263889 4.932120 5.495769 21 C 8.329485 6.337111 6.494167 6.138172 6.787858 22 C 9.198825 7.409553 7.556971 7.334833 7.902961 23 C 9.201045 7.604578 7.592222 7.529711 7.943111 24 C 8.332501 6.780541 6.574056 6.590289 6.879177 25 C 7.369344 5.594533 5.325815 5.230664 5.568205 26 C 3.217594 2.512084 1.526224 2.538032 3.004594 27 C 3.594304 3.566218 2.532647 3.629433 3.683464 28 C 4.229663 4.701116 3.806255 4.779588 4.687563 29 C 4.541594 5.062653 4.350431 5.133925 5.129458 30 C 4.243762 4.382558 3.848962 4.427857 4.662666 31 C 3.587148 3.107771 2.563080 3.125040 3.627827 32 H 3.130622 4.458664 5.201520 6.632121 7.611743 33 H 1.080526 2.857285 3.530625 4.814845 5.834472 34 H 4.346099 2.647234 1.924672 2.497882 3.087355 35 H 4.881459 2.752514 2.166797 1.092306 2.155051 36 H 8.141576 5.731103 5.870008 4.953891 5.685159 37 H 8.568711 6.484829 6.781982 6.303484 7.067946 38 H 10.027188 8.261959 8.513434 8.264612 8.883895 39 H 8.584803 7.244537 6.919476 7.065962 7.216358 40 H 6.835314 5.128301 4.622252 4.608496 4.788845 41 H 3.891051 3.804676 2.724041 3.871309 3.833881 42 H 5.365242 6.107103 5.433260 6.185841 6.097849 43 H 4.904107 5.065662 4.698157 5.102197 5.375998 44 H 2.740750 1.090565 2.189781 2.811717 4.229972 45 H 3.310523 1.090418 2.180630 2.759269 4.195807 46 H 6.011860 4.217489 2.779041 2.168626 1.091927 47 H 6.795801 4.716812 3.511155 2.172377 1.092462 48 H 5.800223 4.242999 2.824069 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735736 6.614316 5.703155 0.000000 20 C 3.596449 2.537600 1.474763 4.228480 0.000000 21 C 4.717099 3.035211 2.503632 3.719976 1.400000 22 C 5.973014 4.411914 3.775577 2.453710 2.420790 23 C 6.316863 5.203209 4.267408 1.435757 2.792724 24 C 5.537981 4.938897 3.764603 2.454501 2.420650 25 C 4.155225 3.756296 2.486662 3.721089 1.399564 26 C 3.866600 6.243138 5.750796 10.267270 6.753483 27 C 4.883222 7.243192 6.559676 10.510802 7.370993 28 C 6.139035 8.536727 7.913688 11.847673 8.752703 29 C 6.585587 8.990655 8.553614 12.890556 9.543803 30 C 5.873349 8.211425 7.955668 12.701682 9.082106 31 C 4.526572 6.845389 6.597955 11.457362 7.748656 32 H 6.796874 7.995152 7.091405 8.860833 7.165890 33 H 5.699438 7.612946 7.191128 11.224705 8.043347 34 H 2.465318 4.208079 3.188206 7.078564 3.782459 35 H 2.119892 4.265963 4.328693 9.791870 5.699091 36 H 3.490290 1.079728 2.208209 6.610723 2.939274 37 H 4.822886 2.753931 2.728912 4.585233 2.160665 38 H 6.860230 5.078121 4.649190 2.674222 3.403875 39 H 6.179575 5.875417 4.633395 2.675622 3.403750 40 H 3.776945 4.022114 2.685672 4.594857 2.150319 41 H 4.905691 7.147524 6.289726 9.754617 6.914152 42 H 7.650996 10.058585 9.631633 13.909759 10.615932 43 H 6.516165 8.768630 8.653599 13.591673 9.855018 44 H 3.360078 5.098178 4.953653 9.792562 6.061741 45 H 2.574935 3.925593 3.505203 8.033413 4.421397 46 H 2.772037 4.808908 4.204775 8.592070 5.104829 47 H 2.697992 4.502218 4.416588 9.465928 5.610539 48 H 3.440249 5.717160 5.413429 10.251423 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788222 2.425585 1.398893 0.000000 25 C 2.413710 2.788631 2.408001 1.386174 0.000000 26 C 8.008928 9.046834 9.004999 7.912180 6.708806 27 C 8.684975 9.588914 9.348325 8.143244 7.066451 28 C 10.068199 10.972491 10.709564 9.484583 8.431889 29 C 10.821534 11.825492 11.689682 10.520365 9.386267 30 C 10.294523 11.398764 11.425350 10.350098 9.126756 31 C 8.937431 10.065871 10.152144 9.127188 7.871705 32 H 7.919826 8.351849 8.078756 7.333223 6.846680 33 H 9.042433 9.998602 10.057706 9.169829 8.123790 34 H 5.100122 5.985499 5.825320 4.715995 3.535721 35 H 6.793239 8.061648 8.386872 7.535408 6.162839 36 H 2.942333 4.261380 5.271726 5.279888 4.280020 37 H 1.084508 2.133701 3.385938 3.872479 3.401233 38 H 2.147357 1.083906 2.156641 3.407119 3.872507 39 H 3.872200 3.407250 2.156110 1.083987 2.147858 40 H 3.394854 3.872188 3.391295 2.142975 1.083573 41 H 8.246914 9.035953 8.663375 7.405599 6.430576 42 H 11.899686 12.892582 12.728948 11.540091 10.427790 43 H 11.020178 12.176580 12.286733 11.258020 10.002000 44 H 6.998810 8.151621 8.473098 7.720560 6.495945 45 H 5.339587 6.428703 6.726436 6.025672 4.851466 46 H 6.463725 7.450381 7.320592 6.160129 4.928906 47 H 6.816348 7.972975 8.115166 7.141680 5.825861 48 H 7.845050 8.947096 8.939445 7.825681 6.543544 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405895 1.385432 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442794 2.786062 2.381293 1.390390 0.000000 31 C 1.394797 2.379030 2.720964 2.393792 1.384208 32 H 5.574507 5.511354 6.296791 7.067174 7.117581 33 H 3.037144 3.513559 3.888592 3.882853 3.446295 34 H 3.197238 3.608343 4.992929 5.876638 5.635544 35 H 2.756845 4.038622 4.997269 5.053576 4.097526 36 H 7.296589 8.318237 9.606643 10.029987 9.206150 37 H 8.305438 9.121997 10.490533 11.129238 10.477952 38 H 10.017946 10.604724 11.989061 12.811813 12.339377 39 H 8.140789 8.187764 9.476517 10.605316 10.576466 40 H 5.904462 6.147497 7.491426 8.494941 8.326480 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404260 2.147048 1.083164 2.162606 43 H 3.409819 3.868990 3.377981 2.162602 1.083431 44 H 2.747704 3.986258 4.920874 4.979284 4.051875 45 H 3.461149 4.469745 5.690357 6.120167 5.428730 46 H 3.332322 3.678963 4.773038 5.479228 5.251479 47 H 4.011557 4.744164 5.669385 5.993649 5.429983 48 H 2.669588 3.206072 3.958805 4.274805 3.880774 31 32 33 34 35 31 C 0.000000 32 H 6.419489 0.000000 33 H 2.988468 4.161545 0.000000 34 H 4.435700 4.992960 4.912374 0.000000 35 H 2.821878 7.126042 4.730013 3.499220 0.000000 36 H 7.842624 8.806687 8.543751 5.247731 5.211169 37 H 9.099065 8.376286 9.216702 5.630090 6.805299 38 H 10.992040 9.096533 10.831977 7.005971 8.928819 39 H 9.429586 7.383637 9.447057 5.001433 8.073498 40 H 7.129144 6.497599 7.548223 2.760998 5.623679 41 H 3.366817 5.165758 4.088593 3.167170 4.521378 42 H 3.386800 7.828478 4.645012 6.929801 6.061188 43 H 2.135332 7.911436 3.972758 6.557248 4.570007 44 H 2.816160 5.159370 2.707778 3.629718 2.568563 45 H 4.111741 4.597305 3.801682 2.534818 3.068131 46 H 4.260612 7.379409 6.166110 2.657934 3.061181 47 H 4.436033 8.580418 6.759997 3.902082 2.514660 48 H 3.080689 7.836389 5.637039 3.751636 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336841 0.000000 38 H 4.727219 2.458531 0.000000 39 H 6.290390 4.956417 4.301637 0.000000 40 H 4.745889 4.297047 4.956071 2.473172 0.000000 41 H 8.223249 8.795545 10.074055 7.347578 5.466943 42 H 11.093994 12.212339 13.883342 11.584459 9.516839 43 H 9.714090 11.119698 13.085301 11.536963 9.243460 44 H 5.988550 7.000854 8.948040 8.245577 6.077349 45 H 4.831419 5.443070 7.240863 6.601265 4.560278 46 H 5.819977 6.901548 8.477848 6.381153 4.040640 47 H 5.394368 7.007792 8.907629 7.552389 5.154182 48 H 6.715043 8.126548 9.938002 8.087090 5.700684 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468570 5.976026 4.532009 0.000000 45 H 4.538896 7.175223 6.084307 1.772636 0.000000 46 H 3.518167 6.439712 6.086267 4.761950 4.406865 47 H 4.912597 6.913819 6.010996 4.912797 4.850448 48 H 3.563285 5.176618 4.579712 4.426504 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322640 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5494803666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5070272261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000018 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2242 1242. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000250 0.000001422 -0.000000142 2 9 0.000001080 0.000001319 0.000001162 3 9 -0.000000584 -0.000000213 -0.000000876 4 8 0.000000078 -0.000001110 0.000000813 5 7 0.000001804 0.000001074 -0.000000073 6 7 0.000000998 0.000000604 -0.000000051 7 7 0.000000242 -0.000001987 0.000000812 8 7 -0.000002720 0.000000012 0.000000160 9 7 0.000000332 -0.000003061 -0.000000686 10 6 0.000002748 -0.000002330 0.000001023 11 6 -0.000000534 -0.000000134 -0.000001187 12 6 0.000000396 -0.000000052 -0.000000441 13 6 -0.000002134 0.000001561 -0.000000939 14 6 -0.000000517 0.000000906 0.000000320 15 6 -0.000001259 0.000002077 0.000000437 16 6 0.000000955 0.000000715 0.000000069 17 6 0.000000256 0.000000392 0.000001173 18 6 0.000000735 -0.000000021 -0.000000224 19 6 -0.000001040 -0.000001842 -0.000003349 20 6 -0.000000166 -0.000000640 -0.000000745 21 6 -0.000000184 -0.000000717 -0.000000372 22 6 0.000000854 -0.000002171 -0.000000668 23 6 0.000000136 -0.000001637 -0.000000742 24 6 -0.000000150 -0.000001658 0.000000739 25 6 -0.000001269 -0.000000658 -0.000001206 26 6 -0.000000250 -0.000000476 -0.000000539 27 6 -0.000001061 0.000000564 0.000000280 28 6 -0.000000903 0.000001399 0.000000793 29 6 0.000000451 0.000000385 -0.000000858 30 6 -0.000000434 0.000001499 0.000001473 31 6 -0.000000451 0.000001433 0.000001693 32 1 0.000002218 -0.000001743 -0.000000081 33 1 0.000001511 0.000000330 0.000001361 34 1 0.000000471 -0.000000200 -0.000000323 35 1 0.000000387 0.000001307 0.000000552 36 1 0.000000611 0.000000490 0.000000400 37 1 0.000000584 -0.000000506 -0.000000205 38 1 0.000000792 -0.000001235 -0.000000723 39 1 -0.000000825 -0.000001755 -0.000001202 40 1 -0.000000810 -0.000000559 -0.000000527 41 1 -0.000000563 0.000000204 -0.000000251 42 1 -0.000000406 0.000001477 0.000000703 43 1 -0.000000057 0.000002025 0.000001124 44 1 0.000001145 0.000000309 0.000000718 45 1 0.000001178 0.000000071 0.000000383 46 1 -0.000001089 0.000000407 -0.000000436 47 1 -0.000001173 0.000001544 0.000000203 48 1 -0.000001132 0.000001181 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001642 RMS 0.000000453 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 5.32D-11 DEPred=-7.18D-12 R=-7.41D+00 Trust test=-7.41D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00016 0.00220 0.00359 0.00398 0.00549 Eigenvalues --- 0.00825 0.00915 0.01012 0.01081 0.01347 Eigenvalues --- 0.01599 0.01764 0.01812 0.01858 0.01935 Eigenvalues --- 0.01981 0.01988 0.02081 0.02128 0.02144 Eigenvalues --- 0.02174 0.02213 0.02230 0.02296 0.02353 Eigenvalues --- 0.02418 0.02453 0.02652 0.02778 0.02829 Eigenvalues --- 0.02926 0.03300 0.03778 0.04171 0.04712 Eigenvalues --- 0.05028 0.05138 0.05169 0.05431 0.05457 Eigenvalues --- 0.05731 0.05881 0.05952 0.06779 0.06983 Eigenvalues --- 0.07623 0.08431 0.08589 0.09105 0.10911 Eigenvalues --- 0.11735 0.12560 0.13189 0.14068 0.14285 Eigenvalues --- 0.14620 0.15029 0.15192 0.15429 0.15707 Eigenvalues --- 0.15779 0.15864 0.15915 0.16143 0.16597 Eigenvalues --- 0.17203 0.17603 0.18877 0.19299 0.20347 Eigenvalues --- 0.20601 0.21452 0.21980 0.22169 0.22380 Eigenvalues --- 0.22738 0.23035 0.23585 0.23968 0.24430 Eigenvalues --- 0.24808 0.24912 0.26401 0.26919 0.27517 Eigenvalues --- 0.28154 0.29381 0.30152 0.30503 0.31025 Eigenvalues --- 0.32188 0.32386 0.33153 0.33639 0.34201 Eigenvalues --- 0.34244 0.34625 0.34733 0.34904 0.35313 Eigenvalues --- 0.35322 0.35498 0.35541 0.35586 0.35622 Eigenvalues --- 0.35852 0.36048 0.36147 0.36405 0.36905 Eigenvalues --- 0.37277 0.37488 0.38458 0.38559 0.39956 Eigenvalues --- 0.41167 0.41982 0.42443 0.43851 0.44236 Eigenvalues --- 0.45297 0.45608 0.46200 0.47303 0.47671 Eigenvalues --- 0.47842 0.48541 0.48798 0.49958 0.50657 Eigenvalues --- 0.51335 0.52726 0.53262 0.54520 0.59451 Eigenvalues --- 0.61650 0.63912 1.25412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-1.02005873D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02509 0.63638 0.02043 0.29418 0.02392 Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00001 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00001 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14082 0.00000 -0.00001 0.00000 -0.00001 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14274 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24442 0.00000 -0.00002 0.00000 -0.00002 1.24440 D6 -0.87051 0.00000 -0.00002 0.00000 -0.00002 -0.87053 D7 -2.97052 0.00000 -0.00002 0.00000 -0.00002 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08522 0.00000 -0.00002 0.00000 -0.00002 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00001 0.00000 0.00001 3.14065 D12 -3.07975 0.00000 0.00002 0.00000 0.00002 -3.07973 D13 0.06790 0.00000 0.00003 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D51 -1.06664 0.00000 0.00001 0.00000 0.00001 -1.06663 D52 -2.13256 0.00000 -0.00001 0.00001 -0.00001 -2.13257 D53 1.04241 0.00000 0.00001 0.00000 0.00001 1.04242 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00485 D55 3.10197 0.00000 0.00000 0.00000 0.00000 3.10198 D56 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08959 D57 -1.13364 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05510 D60 3.08273 0.00000 -0.00001 0.00000 0.00000 3.08273 D61 -1.10333 0.00000 0.00000 0.00000 0.00000 -1.10334 D62 0.98828 0.00000 0.00000 0.00000 0.00000 0.98828 D63 2.36779 0.00000 0.00000 0.00000 0.00000 2.36780 D64 -0.78838 0.00000 0.00001 0.00000 0.00000 -0.78837 D65 -1.76713 0.00000 0.00000 0.00000 0.00000 -1.76712 D66 1.35989 0.00000 0.00001 0.00000 0.00000 1.35990 D67 0.30781 0.00000 0.00000 0.00000 0.00000 0.30781 D68 -2.84836 0.00000 0.00001 0.00000 0.00000 -2.84835 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00001 0.00000 0.00001 0.00714 D92 -3.13069 0.00000 0.00001 0.00000 0.00001 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 -0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10866 0.00000 0.00002 0.00000 0.00002 -3.10865 D102 0.02607 0.00000 0.00001 0.00000 0.00001 0.02608 D103 0.00135 0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.13608 0.00000 -0.00001 0.00000 -0.00001 3.13607 D105 -0.02358 0.00000 -0.00002 0.00000 -0.00001 -0.02359 D106 3.10731 0.00000 -0.00002 0.00000 -0.00002 3.10729 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00512 0.00000 0.00001 0.00000 0.00002 0.00514 D112 -3.13459 0.00000 0.00001 0.00000 0.00001 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 -0.00001 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00001 0.00000 0.00001 -3.14010 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.680737D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925956 6.672883 2 9 0 -2.016725 10.808387 2.836416 3 9 0 2.401844 9.484250 -0.008817 4 8 0 1.073548 8.395181 4.459984 5 7 0 1.118794 11.162735 5.088449 6 7 0 2.141135 10.899711 5.933398 7 7 0 2.716607 12.529649 4.474702 8 7 0 -0.509361 7.358209 6.484856 9 7 0 3.786675 4.284842 11.984555 10 6 0 3.070459 11.743905 5.526140 11 6 0 1.482695 12.129619 4.227292 12 6 0 -0.105874 10.394595 5.141457 13 6 0 -0.065421 9.168564 4.188092 14 6 0 -1.363906 8.315544 4.368357 15 6 0 -1.368315 7.099398 3.430987 16 6 0 -1.496642 7.856809 5.797016 17 6 0 -2.208046 7.236932 8.038227 18 6 0 -0.889388 7.009063 7.764264 19 6 0 2.996920 4.748048 11.272882 20 6 0 0.111146 6.432779 8.681737 21 6 0 -0.107146 6.404056 10.064317 22 6 0 0.833385 5.849633 10.917480 23 6 0 2.017879 5.320604 10.392512 24 6 0 2.251793 5.352507 9.013685 25 6 0 1.302021 5.905734 8.169082 26 6 0 0.056822 9.654380 2.746429 27 6 0 1.182318 9.332431 1.990231 28 6 0 1.304655 9.809484 0.695288 29 6 0 0.340840 10.608761 0.103118 30 6 0 -0.787640 10.936446 0.846317 31 6 0 -0.908119 10.458269 2.139709 32 1 0 4.035979 11.799274 6.008425 33 1 0 0.825702 12.505582 3.456222 34 1 0 0.919316 7.960268 5.317117 35 1 0 -2.220488 8.950650 4.131632 36 1 0 -2.756237 7.023418 8.943605 37 1 0 -1.010040 6.833138 10.484825 38 1 0 0.659251 5.832736 11.987172 39 1 0 3.171000 4.943595 8.610104 40 1 0 1.477335 5.927302 7.100003 41 1 0 1.958707 8.715594 2.422270 42 1 0 0.471866 10.964777 -0.911441 43 1 0 -1.573577 11.558400 0.434857 44 1 0 -0.944854 11.045774 4.893650 45 1 0 -0.215943 10.058797 6.173027 46 1 0 -0.485718 6.482545 3.612152 47 1 0 -2.261920 6.493586 3.598123 48 1 0 -1.360937 7.421092 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652292 4.243740 4.787549 0.000000 5 N 5.466610 3.876686 5.517758 2.838375 0.000000 6 N 5.978015 5.185310 6.114035 3.095700 1.352148 7 N 7.655811 5.296334 5.429132 4.449010 2.190467 8 N 2.553427 5.242804 7.427177 2.771465 4.367524 9 N 9.349799 12.646128 13.145059 8.993059 10.098480 10 C 7.255497 5.830030 6.015716 4.042065 2.082865 11 C 6.608512 3.990755 5.078133 3.763984 1.344945 12 C 4.094848 3.022547 5.800233 2.419318 1.446603 13 C 4.035061 2.885071 4.878638 1.403317 2.487916 14 C 2.848249 2.997880 5.891214 2.440476 3.845625 15 C 3.718691 3.811896 5.633282 2.949676 5.044165 16 C 1.734157 4.212773 7.180143 2.946757 4.274544 17 C 1.718466 6.312744 9.542350 4.991415 5.931356 18 C 2.540033 6.323720 8.796564 4.085670 5.333458 19 C 8.192885 11.534224 12.249999 7.963448 9.106195 20 C 3.986614 7.605364 9.491286 4.753992 6.024912 21 C 4.705209 8.676819 10.828234 6.063593 6.993370 22 C 6.079428 9.900301 11.621294 6.945267 7.892282 23 C 6.761654 10.172924 11.210309 6.748308 7.941785 24 C 6.292601 9.281461 9.924684 5.601992 7.102810 25 C 4.975586 7.967899 8.994077 4.472913 6.095895 26 C 5.262921 2.374748 3.622078 2.357029 2.981271 27 C 6.428711 3.623307 2.346590 2.643852 3.599028 28 C 7.598586 4.076003 1.343638 4.028226 4.600619 29 C 7.839992 3.615091 2.350487 4.941567 5.075985 30 C 6.918820 2.342550 3.607344 4.793813 4.656327 31 C 5.594983 1.355356 4.064570 3.683343 3.646878 32 H 8.051907 6.904978 6.651086 4.770903 3.124341 33 H 6.774430 3.368089 4.859955 4.238439 2.133847 34 H 4.139539 4.783931 5.734631 0.973454 3.216811 35 H 2.846544 2.273828 6.228483 3.356641 4.118207 36 H 2.454836 7.222924 10.621081 6.054077 6.856533 37 H 4.433099 8.678375 11.348387 6.563538 7.238662 38 H 6.778872 10.754269 12.659935 7.962181 8.729975 39 H 7.115259 9.728503 9.772152 5.791049 7.435813 40 H 4.914250 7.362854 8.002620 3.636367 5.620024 41 H 6.572546 4.511692 2.587931 2.244650 3.715167 42 H 8.874295 4.501552 2.594514 5.984735 6.037912 43 H 7.356553 2.554679 4.505876 5.763235 5.390856 44 H 4.133855 2.331839 6.137828 3.359711 2.076119 45 H 3.536103 3.864928 6.737812 2.713839 2.043652 46 H 4.210908 4.653887 5.519028 2.609274 5.163148 47 H 3.469654 4.388374 6.610959 3.934999 5.954096 48 H 4.613219 3.479316 4.914865 3.342472 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457743 6.418051 0.000000 9 N 9.114867 11.203562 7.625497 0.000000 10 C 1.319911 1.359459 5.741826 9.892508 0.000000 11 C 2.203864 1.320521 5.641917 11.270492 2.087289 12 C 2.435439 3.601307 3.344721 9.965391 3.472421 13 C 3.303309 4.372495 2.957971 9.973677 4.272762 14 C 4.627374 5.866906 2.475137 10.039000 5.723436 15 C 5.746363 6.874850 3.182908 10.375894 6.757501 16 C 4.744605 6.429263 1.302478 8.885833 6.003440 17 C 6.063137 8.060010 2.305038 7.760478 7.381463 18 C 5.260540 7.368940 1.379568 6.862784 6.565692 19 C 8.190569 10.336689 6.483220 1.159634 9.053865 20 C 5.623851 7.852350 2.463278 5.388113 6.850064 21 C 6.506164 8.760152 3.726221 4.831172 7.694557 22 C 7.214885 9.469875 4.871029 3.508439 8.295389 23 C 7.143201 9.353023 5.080212 2.595389 8.127010 24 C 6.346013 8.504692 4.247562 3.510248 7.326878 25 C 5.535539 7.715293 2.868345 4.833077 6.648063 26 C 4.006493 4.281186 4.423664 11.317540 4.601620 27 C 4.350203 4.329994 5.192397 11.495536 4.677920 28 C 5.415357 4.865889 6.543585 12.811310 5.495196 29 C 6.108837 5.333369 7.212178 13.893678 6.176450 30 C 5.870049 5.289917 6.683887 13.756037 6.118632 31 C 4.887219 4.783456 5.352540 12.532889 5.380507 32 H 2.098875 2.150929 6.372610 9.604321 1.080692 33 H 3.231963 2.147883 6.119678 12.209848 3.147005 34 H 3.242371 4.981883 1.940929 8.135431 4.357408 35 H 5.105777 6.107523 3.316849 10.932711 6.143374 36 H 6.933344 8.957773 3.347534 7.717311 8.240901 37 H 6.868945 9.080734 4.065235 5.634845 8.084223 38 H 8.032334 10.272223 5.828225 3.489522 9.082994 39 H 6.610650 8.651950 4.887955 3.492840 7.467607 40 H 5.150383 7.212419 2.524453 5.647085 6.232812 41 H 4.139042 4.397033 4.943528 10.696277 4.476680 42 H 7.045745 6.041376 8.287059 14.896852 6.985855 43 H 6.668352 5.972383 7.441549 14.663986 6.893667 44 H 3.259715 3.972870 4.039768 10.880189 4.124338 45 H 2.514036 4.193956 2.734320 9.117751 3.749465 46 H 5.639140 6.896836 3.003294 9.652998 6.632620 47 H 6.652394 7.873258 3.486010 10.573377 7.727701 48 H 6.077912 6.861595 4.185708 11.333302 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341563 1.553606 0.000000 14 C 4.761324 2.550056 1.564034 0.000000 15 C 5.836564 3.921453 2.559725 1.535478 0.000000 16 C 5.440348 2.967213 2.521454 1.506360 2.487615 17 C 7.216867 4.772969 4.810985 3.917131 4.685160 18 C 6.660108 4.353715 4.258094 3.669365 4.360598 19 C 10.316046 8.894110 8.894557 8.911582 9.277901 20 C 7.360517 5.317581 5.263890 4.932122 5.495777 21 C 8.329497 6.337109 6.494171 6.138174 6.787865 22 C 9.198828 7.409543 7.556971 7.334835 7.902972 23 C 9.201035 7.604557 7.592217 7.529713 7.943126 24 C 8.332485 6.780515 6.574049 6.590291 6.879195 25 C 7.369334 5.594511 5.325808 5.230665 5.568220 26 C 3.217588 2.512081 1.526222 2.538032 3.004591 27 C 3.594291 3.566211 2.532647 3.629436 3.683469 28 C 4.229631 4.701104 3.806255 4.779594 4.687578 29 C 4.541547 5.062636 4.350429 5.133934 5.129479 30 C 4.243710 4.382538 3.848957 4.427864 4.662686 31 C 3.587116 3.107756 2.563075 3.125042 3.627836 32 H 3.130627 4.458666 5.201512 6.632116 7.611729 33 H 1.080525 2.857292 3.530640 4.814852 5.834481 34 H 4.346101 2.647228 1.924678 2.497893 3.087368 35 H 4.881450 2.752511 2.166792 1.092305 2.155049 36 H 8.141587 5.731107 5.870012 4.953894 5.685161 37 H 8.568732 6.484834 6.781988 6.303486 7.067948 38 H 10.027190 8.261948 8.513433 8.264614 8.883905 39 H 8.584775 7.244503 6.919464 7.065963 7.216379 40 H 6.835293 5.128271 4.622240 4.608497 4.788864 41 H 3.891048 3.804671 2.724043 3.871312 3.833886 42 H 5.365185 6.107084 5.433258 6.185852 6.097877 43 H 4.904045 5.065638 4.698151 5.102206 5.376023 44 H 2.740756 1.090564 2.189778 2.811707 4.229963 45 H 3.310522 1.090417 2.180627 2.759273 4.195806 46 H 6.011862 4.217487 2.779039 2.168627 1.091928 47 H 6.795797 4.716810 3.511151 2.172377 1.092462 48 H 5.800215 4.242993 2.824063 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614318 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228480 0.000000 21 C 4.717102 3.035210 2.503633 3.719975 1.400000 22 C 5.973017 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203212 4.267410 1.435755 2.792726 24 C 5.537982 4.938900 3.764605 2.454497 2.420650 25 C 4.155226 3.756299 2.486662 3.721088 1.399563 26 C 3.866600 6.243141 5.750798 10.267262 6.753484 27 C 4.883226 7.243200 6.559684 10.510802 7.371001 28 C 6.139042 8.536735 7.913697 11.847675 8.752713 29 C 6.585595 8.990662 8.553622 12.890553 9.543810 30 C 5.873352 8.211427 7.955669 12.701670 9.082106 31 C 4.526572 6.845388 6.597953 11.457347 7.748652 32 H 6.796883 7.995180 7.091426 8.860809 7.165904 33 H 5.699446 7.612954 7.191138 11.224691 8.043353 34 H 2.465331 4.208093 3.188217 7.078554 3.782464 35 H 2.119892 4.265966 4.328694 9.791867 5.699091 36 H 3.490293 1.079728 2.208207 6.610723 2.939271 37 H 4.822887 2.753926 2.728912 4.585233 2.160664 38 H 6.860232 5.078122 4.649192 2.674221 3.403876 39 H 6.179576 5.875421 4.633396 2.675617 3.403750 40 H 3.776945 4.022117 2.685671 4.594855 2.150317 41 H 4.905697 7.147535 6.289737 9.754622 6.914164 42 H 7.651005 10.058594 9.631642 13.909757 10.615940 43 H 6.516168 8.768630 8.653600 13.591657 9.855015 44 H 3.360065 5.098166 4.953638 9.792525 6.061721 45 H 2.574942 3.925604 3.505202 8.033373 4.421383 46 H 2.772038 4.808913 4.204783 8.592091 5.104842 47 H 2.697991 4.502221 4.416593 9.465951 5.610550 48 H 3.440247 5.717161 5.413432 10.251435 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398891 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008931 9.046835 9.004996 7.912174 6.708802 27 C 8.684985 9.588921 9.348329 8.143247 7.066454 28 C 10.068209 10.972499 10.709570 9.484590 8.431896 29 C 10.821540 11.825495 11.689684 10.520368 9.386272 30 C 10.294521 11.398759 11.425343 10.350093 9.126754 31 C 8.937428 10.065864 10.152134 9.127179 7.871698 32 H 7.919856 8.351865 8.078745 7.333192 6.846662 33 H 9.042441 9.998604 10.057699 9.169820 8.123787 34 H 5.100130 5.985501 5.825315 4.715986 3.535714 35 H 6.793239 8.061648 8.386871 7.535407 6.162839 36 H 2.942327 4.261378 5.271726 5.279889 4.280020 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246929 9.035966 8.663384 7.405606 6.430583 42 H 11.899693 12.892585 12.728951 11.540097 10.427798 43 H 11.020172 12.176571 12.286723 11.258013 10.001996 44 H 6.998793 8.151597 8.473066 7.720526 6.495915 45 H 5.339580 6.428685 6.726403 6.025631 4.851431 46 H 6.463737 7.450397 7.320613 6.160155 4.928928 47 H 6.816357 7.972990 8.115189 7.141707 5.825883 48 H 7.845056 8.947105 8.939458 7.825697 6.543557 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786061 2.381292 1.390392 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574485 5.511314 6.296731 7.067109 7.117524 33 H 3.037159 3.513573 3.888586 3.882825 3.446255 34 H 3.197241 3.608348 4.992935 5.876644 5.635547 35 H 2.756840 4.038619 4.997269 5.053579 4.097528 36 H 7.296592 8.318243 9.606652 10.029995 9.206152 37 H 8.305443 9.122008 10.490543 11.129244 10.477951 38 H 10.017945 10.604730 11.989067 12.811813 12.339368 39 H 8.140780 8.187763 9.476521 10.605317 10.576459 40 H 5.904454 6.147496 7.491431 8.494945 8.326478 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747706 3.986258 4.920869 4.979276 4.051861 45 H 3.461145 4.469734 5.690343 6.120152 5.428715 46 H 3.332322 3.678971 4.773056 5.479250 5.251499 47 H 4.011555 4.744169 5.669400 5.993671 5.430004 48 H 2.669584 3.206075 3.958822 4.274831 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419452 0.000000 33 H 2.988450 4.161548 0.000000 34 H 4.435702 4.992941 4.912389 0.000000 35 H 2.821877 7.126036 4.730010 3.499228 0.000000 36 H 7.842624 8.806718 8.543757 5.247742 5.211174 37 H 9.099062 8.376334 9.216715 5.630101 6.805300 38 H 10.992031 9.096553 10.831975 7.005973 8.928818 39 H 9.429574 7.383581 9.447040 5.001416 8.073497 40 H 7.129136 6.497558 7.548213 2.760982 5.623678 41 H 3.366816 5.165719 4.088614 3.167175 4.521377 42 H 3.386801 7.828400 4.644972 6.929807 6.061193 43 H 2.135332 7.911372 3.972700 6.557251 4.570011 44 H 2.816151 5.159378 2.707786 3.629711 2.568552 45 H 4.111732 4.597303 3.801684 2.534801 3.068140 46 H 4.260622 7.379396 6.166126 2.657949 3.061181 47 H 4.436041 8.580409 6.760004 3.902097 2.514660 48 H 3.080702 7.836367 5.637046 3.751645 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727218 2.458533 0.000000 39 H 6.290392 4.956415 4.301633 0.000000 40 H 4.745891 4.297045 4.956070 2.473173 0.000000 41 H 8.223259 8.795562 10.074067 7.347580 5.466945 42 H 11.094003 12.212345 13.883342 11.584463 9.516846 43 H 9.714090 11.119692 13.085287 11.536955 9.243457 44 H 5.988539 7.000842 8.948015 8.245537 6.077314 45 H 4.831431 5.443076 7.240846 6.601214 4.560234 46 H 5.819982 6.901555 8.477863 6.381182 4.040665 47 H 5.394372 7.007793 8.907644 7.552420 5.154210 48 H 6.715045 8.126550 9.938010 8.087109 5.700700 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468571 5.976013 4.531988 0.000000 45 H 4.538885 7.175205 6.084289 1.772636 0.000000 46 H 3.518174 6.439741 6.086292 4.761943 4.406863 47 H 4.912601 6.913849 6.011024 4.912787 4.850452 48 H 3.563286 5.176650 4.579745 4.426497 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506569550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082037576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000016 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2344 2328. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000001166 0.000000770 2 9 0.000000186 0.000001545 0.000001160 3 9 -0.000001267 0.000000345 -0.000000070 4 8 -0.000000632 0.000000182 -0.000000473 5 7 0.000000793 -0.000000321 -0.000000262 6 7 0.000000795 -0.000001012 0.000000082 7 7 0.000001153 -0.000000607 -0.000000198 8 7 -0.000000037 -0.000000215 0.000000558 9 7 -0.000000332 -0.000002557 -0.000001922 10 6 0.000001458 -0.000001178 0.000000041 11 6 0.000001707 -0.000000288 0.000000965 12 6 0.000001045 0.000000528 0.000000624 13 6 0.000000881 0.000000214 0.000000480 14 6 -0.000000468 0.000000387 0.000000421 15 6 -0.000000830 0.000001006 0.000000055 16 6 -0.000000521 0.000001071 0.000000418 17 6 0.000000427 0.000000659 0.000000025 18 6 -0.000000088 0.000000192 -0.000000177 19 6 0.000000134 -0.000002810 -0.000000883 20 6 -0.000000151 -0.000000447 -0.000000409 21 6 0.000000354 -0.000000966 -0.000000242 22 6 -0.000000245 -0.000000879 -0.000000680 23 6 -0.000000136 -0.000001615 -0.000001047 24 6 -0.000000600 -0.000001413 -0.000001723 25 6 -0.000000211 -0.000000964 -0.000000667 26 6 -0.000000328 0.000000787 0.000000430 27 6 -0.000000197 0.000000337 -0.000000259 28 6 -0.000000165 0.000000242 -0.000000185 29 6 -0.000000715 0.000001230 0.000000703 30 6 -0.000000013 0.000001465 0.000000530 31 6 0.000000119 0.000001347 0.000000555 32 1 0.000001551 -0.000001671 -0.000000233 33 1 0.000001274 0.000000019 0.000000714 34 1 -0.000000413 -0.000000290 -0.000000232 35 1 -0.000000402 0.000001465 0.000000627 36 1 0.000000079 0.000000609 0.000000398 37 1 0.000000570 -0.000000443 0.000000070 38 1 0.000000412 -0.000001535 -0.000000544 39 1 -0.000000723 -0.000001896 -0.000001389 40 1 -0.000000731 -0.000000896 -0.000000683 41 1 -0.000000676 -0.000000038 -0.000000354 42 1 -0.000000492 0.000001181 0.000000410 43 1 0.000000083 0.000001660 0.000001081 44 1 0.000000911 0.000000809 0.000000780 45 1 0.000000622 -0.000000098 0.000000657 46 1 -0.000001446 0.000000810 -0.000000213 47 1 -0.000001336 0.000001519 0.000000274 48 1 -0.000001256 0.000001365 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002810 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000556 RMS 0.000000127 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= -1.06D-10 DEPred=-1.68D-10 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00083 0.00227 0.00323 0.00674 Eigenvalues --- 0.00746 0.00927 0.01025 0.01099 0.01403 Eigenvalues --- 0.01635 0.01682 0.01815 0.01844 0.01909 Eigenvalues --- 0.01967 0.02022 0.02082 0.02115 0.02159 Eigenvalues --- 0.02199 0.02209 0.02239 0.02299 0.02303 Eigenvalues --- 0.02363 0.02467 0.02568 0.02650 0.02782 Eigenvalues --- 0.03068 0.03219 0.03583 0.04365 0.04462 Eigenvalues --- 0.04707 0.05113 0.05250 0.05374 0.05567 Eigenvalues --- 0.05655 0.05784 0.05928 0.06728 0.07135 Eigenvalues --- 0.08107 0.08304 0.08963 0.09308 0.10553 Eigenvalues --- 0.11691 0.12635 0.13491 0.13840 0.14338 Eigenvalues --- 0.14751 0.14881 0.15180 0.15434 0.15601 Eigenvalues --- 0.15758 0.15894 0.15940 0.16207 0.16301 Eigenvalues --- 0.17334 0.17401 0.19095 0.19282 0.19935 Eigenvalues --- 0.20920 0.21243 0.22103 0.22176 0.22314 Eigenvalues --- 0.22586 0.22918 0.23414 0.24189 0.24331 Eigenvalues --- 0.24729 0.25355 0.26867 0.27427 0.27707 Eigenvalues --- 0.28210 0.28865 0.29817 0.30077 0.30793 Eigenvalues --- 0.31270 0.31832 0.33057 0.33120 0.33766 Eigenvalues --- 0.34059 0.34529 0.34588 0.34900 0.35149 Eigenvalues --- 0.35242 0.35405 0.35534 0.35592 0.35723 Eigenvalues --- 0.35782 0.36078 0.36168 0.36329 0.36872 Eigenvalues --- 0.37286 0.37401 0.38125 0.38788 0.40301 Eigenvalues --- 0.41801 0.41943 0.43010 0.43458 0.44102 Eigenvalues --- 0.44955 0.45310 0.46434 0.47045 0.47645 Eigenvalues --- 0.47904 0.48679 0.48701 0.50517 0.50718 Eigenvalues --- 0.51672 0.52752 0.53897 0.55039 0.58939 Eigenvalues --- 0.60484 0.63599 1.26044 Eigenvalue 1 is 4.76D-05 Eigenvector: D38 D35 D32 D62 D60 1 0.22441 0.21841 0.20544 0.19397 0.19166 D36 D37 D61 D33 D34 1 0.18247 0.18198 0.18117 0.17646 0.17598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-8.85498890D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37565 0.06444 0.11581 0.01372 0.43038 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.648160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925963 6.672885 2 9 0 -2.016734 10.808378 2.836413 3 9 0 2.401837 9.484266 -0.008824 4 8 0 1.073554 8.395183 4.459975 5 7 0 1.118794 11.162741 5.088442 6 7 0 2.141137 10.899723 5.933391 7 7 0 2.716606 12.529651 4.474682 8 7 0 -0.509356 7.358211 6.484860 9 7 0 3.786663 4.284821 11.984562 10 6 0 3.070460 11.743914 5.526125 11 6 0 1.482693 12.129621 4.227280 12 6 0 -0.105869 10.394595 5.141458 13 6 0 -0.065417 9.168565 4.188090 14 6 0 -1.363899 8.315538 4.368358 15 6 0 -1.368300 7.099388 3.430994 16 6 0 -1.496636 7.856812 5.797019 17 6 0 -2.208041 7.236944 8.038232 18 6 0 -0.889384 7.009070 7.764268 19 6 0 2.996903 4.748021 11.272891 20 6 0 0.111147 6.432784 8.681742 21 6 0 -0.107149 6.404055 10.064321 22 6 0 0.833374 5.849624 10.917484 23 6 0 2.017866 5.320585 10.392519 24 6 0 2.251785 5.352494 9.013691 25 6 0 1.302021 5.905734 8.169088 26 6 0 0.056822 9.654386 2.746427 27 6 0 1.182319 9.332446 1.990228 28 6 0 1.304652 9.809499 0.695284 29 6 0 0.340831 10.608769 0.103115 30 6 0 -0.787650 10.936447 0.846315 31 6 0 -0.908124 10.458271 2.139708 32 1 0 4.035982 11.799287 6.008408 33 1 0 0.825696 12.505580 3.456214 34 1 0 0.919332 7.960269 5.317108 35 1 0 -2.220484 8.950638 4.131630 36 1 0 -2.756235 7.023436 8.943610 37 1 0 -1.010040 6.833144 10.484829 38 1 0 0.659238 5.832727 11.987177 39 1 0 3.170991 4.943577 8.610112 40 1 0 1.477340 5.927306 7.100011 41 1 0 1.958713 8.715615 2.422267 42 1 0 0.471851 10.964782 -0.911445 43 1 0 -1.573594 11.558392 0.434854 44 1 0 -0.944853 11.045770 4.893659 45 1 0 -0.215927 10.058794 6.173028 46 1 0 -0.485701 6.482541 3.612164 47 1 0 -2.261902 6.493571 3.598131 48 1 0 -1.360922 7.421077 2.387177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727220 5.419633 0.000000 4 O 4.652297 4.243742 4.787546 0.000000 5 N 5.466607 3.876693 5.517753 2.838379 0.000000 6 N 5.978015 5.185317 6.114034 3.095708 1.352147 7 N 7.655809 5.296340 5.429114 4.449006 2.190467 8 N 2.553427 5.242805 7.427186 2.771475 4.367528 9 N 9.349799 12.646140 13.145086 8.993078 10.098504 10 C 7.255498 5.830036 6.015707 4.042067 2.082865 11 C 6.608509 3.990762 5.078121 3.763983 1.344945 12 C 4.094844 3.022558 5.800233 2.419319 1.446603 13 C 4.035060 2.885075 4.878637 1.403317 2.487917 14 C 2.848249 2.997883 5.891216 2.440475 3.845628 15 C 3.718694 3.811903 5.633288 2.949668 5.044167 16 C 1.734157 4.212770 7.180147 2.946763 4.274543 17 C 1.718465 6.312737 9.542355 4.991423 5.931355 18 C 2.540032 6.323718 8.796573 4.085682 5.333461 19 C 8.192885 11.534238 12.250029 7.963472 9.106225 20 C 3.986612 7.605365 9.491299 4.754005 6.024920 21 C 4.705207 8.676821 10.828248 6.063608 6.993382 22 C 6.079424 9.900307 11.621313 6.945286 7.892301 23 C 6.761653 10.172935 11.210335 6.748330 7.941810 24 C 6.292599 9.281471 9.924709 5.602010 7.102832 25 C 4.975584 7.967903 8.994094 4.472927 6.095906 26 C 5.262921 2.374749 3.622078 2.357028 2.981267 27 C 6.428713 3.623307 2.346590 2.643849 3.599020 28 C 7.598587 4.076003 1.343637 4.028224 4.600613 29 C 7.839990 3.615090 2.350486 4.941565 5.075982 30 C 6.918815 2.342550 3.607343 4.793813 4.656327 31 C 5.594979 1.355356 4.064569 3.683344 3.646877 32 H 8.051908 6.904985 6.651077 4.770906 3.124342 33 H 6.774422 3.368094 4.859943 4.238435 2.133844 34 H 4.139553 4.783938 5.734627 0.973454 3.216816 35 H 2.846541 2.273829 6.228480 3.356639 4.118212 36 H 2.454834 7.222915 10.621086 6.054086 6.856531 37 H 4.433098 8.678375 11.348397 6.563551 7.238670 38 H 6.778869 10.754274 12.659954 7.962199 8.729994 39 H 7.115258 9.728514 9.772181 5.791068 7.435837 40 H 4.914250 7.362858 8.002636 3.636379 5.620030 41 H 6.572551 4.511691 2.587931 2.244646 3.715155 42 H 8.874291 4.501551 2.594513 5.984733 6.037911 43 H 7.356545 2.554679 4.505874 5.763235 5.390861 44 H 4.133841 2.331854 6.137832 3.359712 2.076118 45 H 3.536105 3.864943 6.737809 2.713838 2.043650 46 H 4.210912 4.653893 5.519038 2.609264 5.163146 47 H 3.469660 4.388381 6.610964 3.934993 5.954098 48 H 4.613222 3.479327 4.914868 3.342462 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457750 6.418055 0.000000 9 N 9.114897 11.203595 7.625499 0.000000 10 C 1.319911 1.359458 5.741833 9.892544 0.000000 11 C 2.203863 1.320520 5.641921 11.270518 2.087288 12 C 2.435436 3.601308 3.344720 9.965400 3.472419 13 C 3.303312 4.372492 2.957975 9.973688 4.272762 14 C 4.627377 5.866905 2.475136 10.039000 5.723437 15 C 5.746364 6.874846 3.182903 10.375884 6.757499 16 C 4.744607 6.429262 1.302478 8.885835 6.003442 17 C 6.063138 8.060011 2.305038 7.760479 7.381465 18 C 5.260547 7.368945 1.379568 6.862786 6.565699 19 C 8.190606 10.336729 6.483223 1.159634 9.053908 20 C 5.623864 7.852360 2.463277 5.388115 6.850078 21 C 6.506182 8.760170 3.726221 4.831175 7.694577 22 C 7.214911 9.469902 4.871029 3.508444 8.295419 23 C 7.143234 9.353056 5.080214 2.595391 8.127047 24 C 6.346041 8.504719 4.247563 3.510249 7.326909 25 C 5.535556 7.715307 2.868345 4.833079 6.648081 26 C 4.006492 4.281176 4.423670 11.317556 4.601615 27 C 4.350198 4.329973 5.192406 11.495557 4.677908 28 C 5.415354 4.865870 6.543594 12.811332 5.495186 29 C 6.108836 5.333357 7.212184 13.893698 6.176445 30 C 5.870050 5.289911 6.683891 13.756053 6.118630 31 C 4.887219 4.783450 5.352544 12.532903 5.380505 32 H 2.098876 2.150930 6.372617 9.604362 1.080692 33 H 3.231960 2.147882 6.119678 12.209870 3.147004 34 H 3.242377 4.981880 1.940945 8.135443 4.357409 35 H 5.105782 6.107526 3.316847 10.932713 6.143378 36 H 6.933345 8.957773 3.347535 7.717313 8.240903 37 H 6.868957 9.080746 4.065235 5.634848 8.084237 38 H 8.032360 10.272251 5.828225 3.489528 9.083024 39 H 6.610681 8.651980 4.887956 3.492839 7.467641 40 H 5.150394 7.212426 2.524452 5.647085 6.232823 41 H 4.139034 4.397008 4.943538 10.696299 4.476663 42 H 7.045746 6.041366 8.287065 14.896874 6.985852 43 H 6.668357 5.972384 7.441552 14.664002 6.893671 44 H 3.259710 3.972874 4.039761 10.880192 4.124338 45 H 2.514028 4.193955 2.734316 9.117753 3.749460 46 H 5.639138 6.896829 3.003288 9.652985 6.632615 47 H 6.652396 7.873255 3.486004 10.573359 7.727700 48 H 6.077914 6.861592 4.185705 11.333293 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341562 1.553608 0.000000 14 C 4.761325 2.550059 1.564035 0.000000 15 C 5.836564 3.921456 2.559725 1.535478 0.000000 16 C 5.440347 2.967210 2.521455 1.506360 2.487617 17 C 7.216865 4.772963 4.810986 3.917130 4.685160 18 C 6.660111 4.353712 4.258097 3.669363 4.360594 19 C 10.316079 8.894125 8.894572 8.911584 9.277891 20 C 7.360525 5.317580 5.263895 4.932120 5.495769 21 C 8.329510 6.337111 6.494178 6.138174 6.787858 22 C 9.198849 7.409549 7.556980 7.334834 7.902963 23 C 9.201062 7.604568 7.592230 7.529713 7.943116 24 C 8.332508 6.780524 6.574059 6.590290 6.879184 25 C 7.369346 5.594512 5.325814 5.230662 5.568210 26 C 3.217580 2.512081 1.526223 2.538035 3.004600 27 C 3.594276 3.566208 2.532647 3.629440 3.683479 28 C 4.229617 4.701103 3.806255 4.779598 4.687588 29 C 4.541540 5.062639 4.350430 5.133937 5.129489 30 C 4.243707 4.382543 3.848959 4.427868 4.662697 31 C 3.587113 3.107761 2.563077 3.125047 3.627848 32 H 3.130626 4.458664 5.201512 6.632118 7.611726 33 H 1.080524 2.857292 3.530636 4.814851 5.834481 34 H 4.346102 2.647231 1.924680 2.497897 3.087362 35 H 4.881454 2.752519 2.166793 1.092305 2.155049 36 H 8.141584 5.731100 5.870012 4.953893 5.685162 37 H 8.568740 6.484834 6.781993 6.303485 7.067944 38 H 10.027211 8.261955 8.513443 8.264613 8.883896 39 H 8.584800 7.244513 6.919476 7.065962 7.216367 40 H 6.835299 5.128269 4.622244 4.608493 4.788854 41 H 3.891029 3.804665 2.724041 3.871316 3.833894 42 H 5.365179 6.107087 5.433259 6.185854 6.097885 43 H 4.904049 5.065646 4.698154 5.102209 5.376032 44 H 2.740762 1.090564 2.189780 2.811710 4.229969 45 H 3.310524 1.090418 2.180629 2.759278 4.195808 46 H 6.011860 4.217485 2.779038 2.168626 1.091927 47 H 6.795799 4.716813 3.511152 2.172377 1.092462 48 H 5.800217 4.242999 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226542 1.365956 0.000000 19 C 7.735738 6.614317 5.703158 0.000000 20 C 3.596450 2.537599 1.474763 4.228483 0.000000 21 C 4.717101 3.035208 2.503633 3.719977 1.400001 22 C 5.973016 4.411911 3.775578 2.453712 2.420791 23 C 6.316866 5.203209 4.267410 1.435757 2.792727 24 C 5.537983 4.938899 3.764605 2.454500 2.420651 25 C 4.155225 3.756298 2.486662 3.721091 1.399563 26 C 3.866602 6.243142 5.750803 10.267282 6.753491 27 C 4.883232 7.243204 6.559692 10.510827 7.371011 28 C 6.139047 8.536739 7.913705 11.847701 8.752723 29 C 6.585597 8.990663 8.553626 12.890577 9.543817 30 C 5.873353 8.211424 7.955671 12.701690 9.082111 31 C 4.526572 6.845386 6.597955 11.457365 7.748656 32 H 6.796885 7.995184 7.091435 8.860858 7.165919 33 H 5.699441 7.612947 7.191137 11.224718 8.043356 34 H 2.465344 4.208108 3.188232 7.078572 3.782477 35 H 2.119890 4.265963 4.328692 9.791870 5.699089 36 H 3.490292 1.079728 2.208208 6.610723 2.939272 37 H 4.822887 2.753925 2.728912 4.585234 2.160665 38 H 6.860231 5.078118 4.649191 2.674223 3.403876 39 H 6.179577 5.875420 4.633397 2.675619 3.403750 40 H 3.776945 4.022119 2.685672 4.594857 2.150318 41 H 4.905704 7.147543 6.289748 9.754649 6.914178 42 H 7.651007 10.058594 9.631647 13.909782 10.615948 43 H 6.516167 8.768625 8.653600 13.591675 9.855018 44 H 3.360056 5.098150 4.953627 9.792532 6.061712 45 H 2.574941 3.925600 3.505197 8.033380 4.421377 46 H 2.772040 4.808914 4.204779 8.592079 5.104834 47 H 2.697993 4.502221 4.416587 9.465934 5.610539 48 H 3.440248 5.717161 5.413428 10.251428 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398893 0.000000 25 C 2.413709 2.788631 2.408003 1.386175 0.000000 26 C 8.008939 9.046846 9.005012 7.912189 6.708812 27 C 8.684997 9.588937 9.348350 8.143268 7.066469 28 C 10.068221 10.972515 10.709592 9.484611 8.431911 29 C 10.821549 11.825508 11.689703 10.520387 9.386284 30 C 10.294527 11.398769 11.425359 10.350108 9.126763 31 C 8.937433 10.065874 10.152149 9.127192 7.871706 32 H 7.919879 8.351899 8.078786 7.333227 6.846681 33 H 9.042449 9.998618 10.057720 9.169837 8.123794 34 H 5.100146 5.985518 5.825332 4.715999 3.535725 35 H 6.793239 8.061648 8.386872 7.535407 6.162836 36 H 2.942325 4.261374 5.271724 5.279889 4.280021 37 H 1.084508 2.133700 3.385938 3.872477 3.401231 38 H 2.147357 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407249 2.156109 1.083988 2.147859 40 H 3.394853 3.872187 3.391296 2.142977 1.083572 41 H 8.246944 9.035985 8.663408 7.405630 6.430601 42 H 11.899702 12.892599 12.728971 11.540116 10.427810 43 H 11.020176 12.176579 12.286737 11.258026 10.002004 44 H 6.998786 8.151595 8.473069 7.720528 6.495910 45 H 5.339579 6.428687 6.726407 6.025631 4.851425 46 H 6.463729 7.450386 7.320601 6.160141 4.928916 47 H 6.816346 7.972975 8.115171 7.141689 5.825868 48 H 7.845051 8.947097 8.939450 7.825688 6.543548 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786061 2.381292 1.390392 0.000000 31 C 1.394798 2.379029 2.720964 2.393793 1.384207 32 H 5.574480 5.511303 6.296721 7.067104 7.117522 33 H 3.037148 3.513555 3.888571 3.882816 3.446249 34 H 3.197243 3.608346 4.992933 5.876644 5.635549 35 H 2.756840 4.038619 4.997268 5.053578 4.097528 36 H 7.296592 8.318248 9.606655 10.029993 9.206148 37 H 8.305448 9.122017 10.490552 11.129249 10.477953 38 H 10.017956 10.604746 11.989083 12.811826 12.339378 39 H 8.140797 8.187786 9.476545 10.605338 10.576477 40 H 5.904463 6.147511 7.491446 8.494957 8.326486 41 H 2.145591 1.081631 2.146357 3.402946 3.867587 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868990 3.377980 2.162604 1.083431 44 H 2.747710 3.986259 4.920873 4.979284 4.051871 45 H 3.461146 4.469730 5.690341 6.120154 5.428721 46 H 3.332331 3.678984 4.773070 5.479264 5.251511 47 H 4.011563 4.744178 5.669410 5.993681 5.430015 48 H 2.669594 3.206084 3.958831 4.274843 3.880815 31 32 33 34 35 31 C 0.000000 32 H 6.419451 0.000000 33 H 2.988444 4.161548 0.000000 34 H 4.435706 4.992941 4.912387 0.000000 35 H 2.821878 7.126041 4.730011 3.499234 0.000000 36 H 7.842620 8.806722 8.543749 5.247757 5.211170 37 H 9.099065 8.376351 9.216718 5.630118 6.805300 38 H 10.992040 9.096588 10.831990 7.005990 8.928818 39 H 9.429590 7.383618 9.447061 5.001427 8.073497 40 H 7.129143 6.497569 7.548217 2.760987 5.623675 41 H 3.366816 5.165702 4.088594 3.167170 4.521376 42 H 3.386801 7.828397 4.644966 6.929806 6.061191 43 H 2.135332 7.911377 3.972704 6.557254 4.570011 44 H 2.816160 5.159377 2.707792 3.629713 2.568560 45 H 4.111738 4.597297 3.801686 2.534802 3.068153 46 H 4.260633 7.379389 6.166123 2.657938 3.061180 47 H 4.436052 8.580407 6.760004 3.902093 2.514661 48 H 3.080717 7.836365 5.637048 3.751638 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336828 0.000000 38 H 4.727213 2.458531 0.000000 39 H 6.290393 4.956415 4.301634 0.000000 40 H 4.745894 4.297045 4.956070 2.473173 0.000000 41 H 8.223267 8.795573 10.074085 7.347606 5.466962 42 H 11.094001 12.212350 13.883355 11.584486 9.516858 43 H 9.714082 11.119693 13.085295 11.536972 9.243465 44 H 5.988520 7.000832 8.948012 8.245542 6.077309 45 H 4.831427 5.443075 7.240849 6.601215 4.560224 46 H 5.819984 6.901550 8.477853 6.381167 4.040654 47 H 5.394373 7.007787 8.907629 7.552401 5.154196 48 H 6.715045 8.126547 9.938003 8.087099 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468568 5.976023 4.532002 0.000000 45 H 4.538876 7.175208 6.084299 1.772636 0.000000 46 H 3.518186 6.439754 6.086302 4.761945 4.406857 47 H 4.912609 6.913857 6.011032 4.912793 4.850456 48 H 3.563291 5.176660 4.579757 4.426508 4.754076 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729773 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5498183580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5073651571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000016 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= 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 2.01D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3426 1984. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000434 0.000001745 0.000000567 2 9 0.000000588 0.000001579 0.000001385 3 9 -0.000000531 0.000000371 -0.000000234 4 8 0.000000188 -0.000000194 0.000000220 5 7 0.000001531 0.000000080 0.000000409 6 7 0.000002079 -0.000001083 -0.000000108 7 7 0.000001405 0.000000092 0.000000419 8 7 -0.000000166 0.000000040 0.000000578 9 7 -0.000000635 -0.000003201 -0.000001711 10 6 0.000001278 -0.000001984 0.000000534 11 6 0.000000731 -0.000001199 0.000000438 12 6 0.000000725 0.000000029 0.000000206 13 6 0.000000369 0.000000729 0.000000813 14 6 -0.000000751 0.000001565 -0.000000008 15 6 -0.000000769 0.000001164 0.000000043 16 6 0.000000189 0.000000093 0.000000143 17 6 -0.000000168 0.000000460 0.000000105 18 6 0.000000773 0.000000407 -0.000000215 19 6 -0.000000071 -0.000001306 -0.000001866 20 6 -0.000000282 -0.000000923 -0.000000136 21 6 -0.000000002 -0.000000374 -0.000000734 22 6 0.000001393 -0.000001680 -0.000000426 23 6 -0.000000271 -0.000001769 -0.000001193 24 6 -0.000000681 -0.000001200 -0.000000786 25 6 -0.000000118 -0.000001379 -0.000000179 26 6 -0.000001099 0.000000972 0.000000545 27 6 0.000000102 0.000000205 -0.000000555 28 6 -0.000000652 -0.000000100 0.000000080 29 6 -0.000000846 0.000001542 0.000000468 30 6 0.000000014 0.000001347 0.000000389 31 6 -0.000000338 0.000000667 0.000001076 32 1 0.000001350 -0.000001648 -0.000000373 33 1 0.000001081 0.000000400 0.000000006 34 1 -0.000000898 0.000000185 -0.000000588 35 1 -0.000000401 0.000001622 0.000000372 36 1 0.000000225 0.000000469 0.000000508 37 1 0.000000367 -0.000000547 -0.000000042 38 1 0.000000338 -0.000001634 -0.000000556 39 1 -0.000000908 -0.000001826 -0.000001308 40 1 -0.000000809 -0.000000885 -0.000000873 41 1 -0.000000662 -0.000000208 -0.000000465 42 1 -0.000000418 0.000001187 0.000000434 43 1 0.000000175 0.000001860 0.000001239 44 1 0.000000483 0.000000784 0.000000618 45 1 0.000000494 -0.000000026 0.000000517 46 1 -0.000001240 0.000000597 -0.000000246 47 1 -0.000001505 0.000001529 0.000000331 48 1 -0.000001225 0.000001445 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000000920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001317 RMS 0.000000273 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= 7.64D-11 DEPred=-1.65D-11 R=-4.64D+00 Trust test=-4.64D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00032 0.00344 0.00362 0.00572 0.00585 Eigenvalues --- 0.00850 0.00956 0.00978 0.01184 0.01525 Eigenvalues --- 0.01625 0.01731 0.01797 0.01873 0.01906 Eigenvalues --- 0.01965 0.02032 0.02091 0.02106 0.02164 Eigenvalues --- 0.02183 0.02187 0.02238 0.02252 0.02334 Eigenvalues --- 0.02408 0.02489 0.02557 0.02617 0.02878 Eigenvalues --- 0.02971 0.03338 0.03960 0.04528 0.04691 Eigenvalues --- 0.04884 0.05092 0.05241 0.05443 0.05540 Eigenvalues --- 0.05751 0.05878 0.06514 0.06850 0.07227 Eigenvalues --- 0.07857 0.08106 0.08421 0.09414 0.11104 Eigenvalues --- 0.11755 0.12999 0.13102 0.13879 0.14473 Eigenvalues --- 0.14628 0.15109 0.15267 0.15491 0.15745 Eigenvalues --- 0.15766 0.15924 0.15955 0.16242 0.16558 Eigenvalues --- 0.17444 0.17865 0.19062 0.20176 0.20620 Eigenvalues --- 0.20990 0.21504 0.22150 0.22326 0.22611 Eigenvalues --- 0.22674 0.22979 0.23636 0.23712 0.24563 Eigenvalues --- 0.24880 0.25210 0.26524 0.27516 0.27558 Eigenvalues --- 0.28582 0.29118 0.29745 0.30228 0.30851 Eigenvalues --- 0.31618 0.32364 0.33311 0.33539 0.33915 Eigenvalues --- 0.34104 0.34696 0.34758 0.34917 0.35252 Eigenvalues --- 0.35400 0.35474 0.35559 0.35600 0.35670 Eigenvalues --- 0.35813 0.35840 0.36140 0.36259 0.37041 Eigenvalues --- 0.37090 0.37882 0.38165 0.39198 0.39677 Eigenvalues --- 0.40837 0.42135 0.43346 0.43788 0.43896 Eigenvalues --- 0.45166 0.45742 0.46086 0.46993 0.47561 Eigenvalues --- 0.47913 0.48545 0.48838 0.49729 0.50444 Eigenvalues --- 0.51299 0.52888 0.53020 0.55253 0.59528 Eigenvalues --- 0.62243 0.63593 1.26300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-4.04691103D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08350 0.40252 0.08666 0.39690 0.03042 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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D124 -3.13975 0.00000 0.00000 -0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.259666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925939 6.672877 2 9 0 -2.016729 10.808380 2.836426 3 9 0 2.401843 9.484288 -0.008819 4 8 0 1.073546 8.395157 4.459963 5 7 0 1.118808 11.162709 5.088441 6 7 0 2.141146 10.899688 5.933396 7 7 0 2.716623 12.529632 4.474709 8 7 0 -0.509366 7.358184 6.484849 9 7 0 3.786654 4.284846 11.984578 10 6 0 3.070466 11.743888 5.526149 11 6 0 1.482714 12.129593 4.227287 12 6 0 -0.105863 10.394573 5.141457 13 6 0 -0.065419 9.168546 4.188084 14 6 0 -1.363910 8.315523 4.368353 15 6 0 -1.368328 7.099392 3.430967 16 6 0 -1.496644 7.856790 5.797011 17 6 0 -2.208044 7.236929 8.038225 18 6 0 -0.889385 7.009064 7.764263 19 6 0 2.996912 4.748059 11.272896 20 6 0 0.111149 6.432792 8.681742 21 6 0 -0.107145 6.404070 10.064321 22 6 0 0.833383 5.849650 10.917486 23 6 0 2.017881 5.320622 10.392521 24 6 0 2.251801 5.352533 9.013696 25 6 0 1.302029 5.905752 8.169092 26 6 0 0.056815 9.654376 2.746424 27 6 0 1.182313 9.332439 1.990222 28 6 0 1.304652 9.809507 0.695285 29 6 0 0.340836 10.608796 0.103128 30 6 0 -0.787648 10.936461 0.846327 31 6 0 -0.908127 10.458266 2.139712 32 1 0 4.035988 11.799249 6.008431 33 1 0 0.825715 12.505564 3.456226 34 1 0 0.919311 7.960238 5.317093 35 1 0 -2.220490 8.950637 4.131631 36 1 0 -2.756239 7.023424 8.943604 37 1 0 -1.010038 6.833151 10.484831 38 1 0 0.659243 5.832752 11.987178 39 1 0 3.171015 4.943635 8.610119 40 1 0 1.477345 5.927322 7.100015 41 1 0 1.958706 8.715602 2.422255 42 1 0 0.471866 10.964826 -0.911426 43 1 0 -1.573590 11.558409 0.434870 44 1 0 -0.944845 11.045755 4.893660 45 1 0 -0.215929 10.058777 6.173028 46 1 0 -0.485708 6.482559 3.612084 47 1 0 -2.261911 6.493558 3.598136 48 1 0 -1.361007 7.421107 2.387156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727227 5.419633 0.000000 4 O 4.652299 4.243739 4.787546 0.000000 5 N 5.466617 3.876688 5.517729 2.838376 0.000000 6 N 5.978023 5.185314 6.114020 3.095715 1.352148 7 N 7.655820 5.296348 5.429110 4.449023 2.190470 8 N 2.553427 5.242803 7.427192 2.771477 4.367529 9 N 9.349794 12.646123 13.145094 8.993078 10.098471 10 C 7.255503 5.830038 6.015707 4.042084 2.082866 11 C 6.608521 3.990765 5.078093 3.763983 1.344946 12 C 4.094853 3.022551 5.800220 2.419319 1.446603 13 C 4.035065 2.885073 4.878634 1.403314 2.487915 14 C 2.848246 2.997884 5.891226 2.440477 3.845632 15 C 3.718696 3.811889 5.633298 2.949676 5.044166 16 C 1.734157 4.212770 7.180154 2.946763 4.274548 17 C 1.718465 6.312731 9.542358 4.991421 5.931351 18 C 2.540033 6.323708 8.796575 4.085677 5.333444 19 C 8.192881 11.534214 12.250023 7.963461 9.106178 20 C 3.986613 7.605351 9.491300 4.753999 6.024891 21 C 4.705209 8.676804 10.828246 6.063604 6.993353 22 C 6.079425 9.900286 11.621308 6.945278 7.892264 23 C 6.761653 10.172912 11.210327 6.748317 7.941762 24 C 6.292599 9.281448 9.924701 5.601993 7.102777 25 C 4.975585 7.967888 8.994095 4.472916 6.095865 26 C 5.262922 2.374744 3.622078 2.357030 2.981264 27 C 6.428717 3.623304 2.346589 2.643851 3.599010 28 C 7.598592 4.076004 1.343636 4.028225 4.600599 29 C 7.839995 3.615088 2.350489 4.941565 5.075963 30 C 6.918818 2.342549 3.607345 4.793812 4.656317 31 C 5.594980 1.355356 4.064569 3.683342 3.646876 32 H 8.051911 6.904985 6.651073 4.770918 3.124341 33 H 6.774432 3.368097 4.859920 4.238437 2.133843 34 H 4.139543 4.783927 5.734629 0.973455 3.216815 35 H 2.846541 2.273826 6.228489 3.356640 4.118211 36 H 2.454833 7.222907 10.621090 6.054086 6.856527 37 H 4.433103 8.678362 11.348399 6.563553 7.238652 38 H 6.778869 10.754253 12.659949 7.962194 8.729961 39 H 7.115255 9.728487 9.772167 5.791043 7.435769 40 H 4.914247 7.362844 8.002639 3.636363 5.619987 41 H 6.572555 4.511689 2.587928 2.244648 3.715145 42 H 8.874300 4.501552 2.594514 5.984733 6.037888 43 H 7.356547 2.554679 4.505875 5.763234 5.390854 44 H 4.133852 2.331843 6.137817 3.359713 2.076122 45 H 3.536113 3.864932 6.737804 2.713847 2.043653 46 H 4.210950 4.653858 5.518992 2.609253 5.163129 47 H 3.469644 4.388394 6.610991 3.934984 5.954095 48 H 4.613201 3.479286 4.914922 3.342506 5.238893 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457753 6.418063 0.000000 9 N 9.114858 11.203553 7.625498 0.000000 10 C 1.319909 1.359458 5.741838 9.892499 0.000000 11 C 2.203861 1.320522 5.641924 11.270482 2.087287 12 C 2.435438 3.601312 3.344724 9.965379 3.472421 13 C 3.303316 4.372506 2.957977 9.973681 4.272773 14 C 4.627385 5.866922 2.475136 10.039002 5.723450 15 C 5.746373 6.874862 3.182920 10.375923 6.757517 16 C 4.744612 6.429273 1.302477 8.885832 6.003449 17 C 6.063132 8.060006 2.305035 7.760470 7.381455 18 C 5.260528 7.368930 1.379566 6.862781 6.565679 19 C 8.190551 10.336671 6.483219 1.159634 9.053846 20 C 5.623830 7.852330 2.463277 5.388110 6.850042 21 C 6.506146 8.760133 3.726223 4.831166 7.694535 22 C 7.214865 9.469853 4.871029 3.508433 8.295366 23 C 7.143177 9.352998 5.080211 2.595387 8.126984 24 C 6.345977 8.504658 4.247558 3.510252 7.326842 25 C 5.535508 7.715266 2.868342 4.833077 6.648034 26 C 4.006498 4.281196 4.423672 11.317555 4.601633 27 C 4.350201 4.329991 5.192411 11.495562 4.677926 28 C 5.415351 4.865880 6.543599 12.811337 5.495196 29 C 6.108826 5.333356 7.212189 13.893698 6.176445 30 C 5.870047 5.289921 6.683893 13.756048 6.118637 31 C 4.887224 4.783469 5.352544 12.532896 5.380519 32 H 2.098872 2.150928 6.372618 9.604309 1.080691 33 H 3.231960 2.147886 6.119682 12.209838 3.147005 34 H 3.242388 4.981897 1.940938 8.135448 4.357429 35 H 5.105784 6.107535 3.316848 10.932711 6.143383 36 H 6.933337 8.957766 3.347534 7.717304 8.240891 37 H 6.868934 9.080719 4.065242 5.634834 8.084206 38 H 8.032319 10.272205 5.828226 3.489515 9.082974 39 H 6.610602 8.651904 4.887947 3.492848 7.467559 40 H 5.150345 7.212388 2.524444 5.647088 6.232779 41 H 4.139037 4.397025 4.943544 10.696309 4.476683 42 H 7.045731 6.041358 8.287071 14.896875 6.985846 43 H 6.668355 5.972394 7.441552 14.663993 6.893677 44 H 3.259713 3.972878 4.039765 10.880170 4.124338 45 H 2.514032 4.193956 2.734325 9.117733 3.749459 46 H 5.639138 6.896821 3.003341 9.653066 6.632617 47 H 6.652393 7.873269 3.485987 10.573361 7.727707 48 H 6.077945 6.861630 4.185730 11.333360 6.941014 11 12 13 14 15 11 C 0.000000 12 C 2.523802 0.000000 13 C 3.341565 1.553609 0.000000 14 C 4.761334 2.550064 1.564041 0.000000 15 C 5.836565 3.921456 2.559725 1.535476 0.000000 16 C 5.440354 2.967216 2.521459 1.506359 2.487625 17 C 7.216863 4.772961 4.810985 3.917127 4.685175 18 C 6.660096 4.353699 4.258091 3.669362 4.360619 19 C 10.316028 8.894092 8.894556 8.911581 9.277927 20 C 7.360496 5.317559 5.263886 4.932120 5.495803 21 C 8.329480 6.337090 6.494169 6.138173 6.787889 22 C 9.198808 7.409523 7.556968 7.334832 7.902996 23 C 9.201011 7.604535 7.592213 7.529711 7.943152 24 C 8.332451 6.780486 6.574039 6.590287 6.879223 25 C 7.369306 5.594484 5.325802 5.230664 5.568250 26 C 3.217583 2.512078 1.526222 2.538039 3.004593 27 C 3.594269 3.566203 2.532645 3.629446 3.683479 28 C 4.229603 4.701095 3.806254 4.779607 4.687590 29 C 4.541519 5.062626 4.350428 5.133946 5.129490 30 C 4.243701 4.382534 3.848958 4.427873 4.662687 31 C 3.587119 3.107757 2.563077 3.125049 3.627832 32 H 3.130624 4.458664 5.201519 6.632127 7.611741 33 H 1.080526 2.857292 3.530641 4.814860 5.834480 34 H 4.346104 2.647229 1.924672 2.497886 3.087364 35 H 4.881458 2.752517 2.166795 1.092307 2.155045 36 H 8.141581 5.731097 5.870012 4.953890 5.685177 37 H 8.568721 6.484822 6.781991 6.303488 7.067974 38 H 10.027174 8.261931 8.513432 8.264611 8.883927 39 H 8.584729 7.244465 6.919449 7.065958 7.216407 40 H 6.835258 5.128239 4.622228 4.608493 4.788894 41 H 3.891021 3.804661 2.724039 3.871323 3.833900 42 H 5.365153 6.107073 5.433258 6.185866 6.097890 43 H 4.904047 5.065638 4.698153 5.102212 5.376018 44 H 2.740767 1.090566 2.189782 2.811713 4.229963 45 H 3.310525 1.090419 2.180635 2.759284 4.195817 46 H 6.011835 4.217478 2.779018 2.168626 1.091926 47 H 6.795803 4.716811 3.511150 2.172371 1.092461 48 H 5.800230 4.243001 2.824080 2.173736 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226541 1.365957 0.000000 19 C 7.735733 6.614313 5.703153 0.000000 20 C 3.596449 2.537599 1.474763 4.228478 0.000000 21 C 4.717101 3.035210 2.503634 3.719972 1.400000 22 C 5.973014 4.411912 3.775577 2.453707 2.420790 23 C 6.316862 5.203209 4.267408 1.435754 2.792725 24 C 5.537978 4.938898 3.764602 2.454498 2.420649 25 C 4.155224 3.756298 2.486660 3.721086 1.399563 26 C 3.866605 6.243140 5.750798 10.267270 6.753485 27 C 4.883236 7.243205 6.559692 10.510820 7.371010 28 C 6.139053 8.536742 7.913705 11.847694 8.752723 29 C 6.585603 8.990664 8.553625 12.890565 9.543814 30 C 5.873356 8.211422 7.955667 12.701675 9.082103 31 C 4.526573 6.845382 6.597948 11.457348 7.748647 32 H 6.796889 7.995171 7.091411 8.860786 7.165878 33 H 5.699450 7.612944 7.191124 11.224673 8.043332 34 H 2.465332 4.208098 3.188221 7.078566 3.782471 35 H 2.119892 4.265961 4.328690 9.791864 5.699087 36 H 3.490291 1.079729 2.208211 6.610721 2.939275 37 H 4.822891 2.753931 2.728918 4.585227 2.160666 38 H 6.860229 5.078118 4.649190 2.674220 3.403874 39 H 6.179570 5.875418 4.633392 2.675620 3.403748 40 H 3.776940 4.022114 2.685666 4.594854 2.150315 41 H 4.905709 7.147545 6.289749 9.754646 6.914179 42 H 7.651016 10.058597 9.631648 13.909771 10.615947 43 H 6.516169 8.768622 8.653593 13.591657 9.855009 44 H 3.360063 5.098149 4.953617 9.792501 6.061693 45 H 2.574950 3.925597 3.505185 8.033350 4.421357 46 H 2.772076 4.808974 4.204849 8.592157 5.104914 47 H 2.697978 4.502210 4.416582 9.465935 5.610541 48 H 3.440251 5.717164 5.413454 10.251488 6.539558 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788219 2.425582 1.398891 0.000000 25 C 2.413708 2.788628 2.407999 1.386172 0.000000 26 C 8.008932 9.046836 9.004999 7.912175 6.708805 27 C 8.684994 9.588931 9.348341 8.143257 7.066466 28 C 10.068218 10.972509 10.709584 9.484602 8.431910 29 C 10.821542 11.825498 11.689691 10.520375 9.386282 30 C 10.294516 11.398755 11.425343 10.350092 9.126755 31 C 8.937422 10.065859 10.152131 9.127174 7.871696 32 H 7.919832 8.351839 8.078713 7.333149 6.846626 33 H 9.042421 9.998582 10.057676 9.169789 8.123761 34 H 5.100142 5.985513 5.825324 4.715986 3.535715 35 H 6.793235 8.061643 8.386867 7.535403 6.162836 36 H 2.942331 4.261378 5.271729 5.279892 4.280024 37 H 1.084507 2.133698 3.385936 3.872475 3.401231 38 H 2.147355 1.083906 2.156642 3.407117 3.872503 39 H 3.872196 3.407246 2.156106 1.083986 2.147855 40 H 3.394850 3.872183 3.391292 2.142975 1.083571 41 H 8.246945 9.035983 8.663403 7.405622 6.430600 42 H 11.899696 12.892590 12.728960 11.540106 10.427809 43 H 11.020163 12.176563 12.286719 11.258009 10.001995 44 H 6.998766 8.151570 8.473039 7.720494 6.495886 45 H 5.339558 6.428661 6.726377 6.025597 4.851400 46 H 6.463809 7.450468 7.320682 6.160221 4.928999 47 H 6.816347 7.972976 8.115176 7.141696 5.825876 48 H 7.845087 8.947141 8.939507 7.825752 6.543611 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405896 1.385432 0.000000 29 C 2.824641 2.428640 1.385083 0.000000 30 C 2.442791 2.786060 2.381294 1.390391 0.000000 31 C 1.394794 2.379027 2.720964 2.393792 1.384207 32 H 5.574494 5.511317 6.296729 7.067102 7.117527 33 H 3.037153 3.513552 3.888560 3.882795 3.446244 34 H 3.197240 3.608348 4.992934 5.876642 5.635544 35 H 2.756840 4.038623 4.997275 5.053584 4.097530 36 H 7.296590 8.318249 9.606658 10.029994 9.206145 37 H 8.305446 9.122019 10.490553 11.129246 10.477947 38 H 10.017947 10.604741 11.989077 12.811815 12.339363 39 H 8.140777 8.187770 9.476530 10.605322 10.576457 40 H 5.904455 6.147507 7.491445 8.494955 8.326480 41 H 2.145593 1.081631 2.146355 3.402944 3.867586 42 H 3.907609 3.404260 2.147048 1.083165 2.162609 43 H 3.409816 3.868988 3.377981 2.162602 1.083430 44 H 2.747705 3.986252 4.920864 4.979267 4.051858 45 H 3.461147 4.469732 5.690340 6.120146 5.428713 46 H 3.332285 3.678933 4.773017 5.479213 5.251459 47 H 4.011568 4.744188 5.669430 5.993710 5.430036 48 H 2.669604 3.206123 3.958866 4.274859 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419462 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435699 4.992958 4.912390 0.000000 35 H 2.821876 7.126042 4.730015 3.499223 0.000000 36 H 7.842615 8.806707 8.543745 5.247750 5.211167 37 H 9.099058 8.376315 9.216699 5.630118 6.805299 38 H 10.992025 9.096532 10.831956 7.005988 8.928812 39 H 9.429566 7.383522 9.447000 5.001408 8.073490 40 H 7.129133 6.497517 7.548184 2.760971 5.623674 41 H 3.366814 5.165718 4.088590 3.167176 4.521381 42 H 3.386801 7.828388 4.644940 6.929805 6.061201 43 H 2.135332 7.911381 3.972702 6.557247 4.570010 44 H 2.816153 5.159377 2.707793 3.629710 2.568556 45 H 4.111735 4.597296 3.801684 2.534809 3.068149 46 H 4.260583 7.379390 6.166093 2.657945 3.061177 47 H 4.436062 8.580409 6.760014 3.902069 2.514671 48 H 3.080692 7.836409 5.637053 3.751672 2.474139 36 37 38 39 40 36 H 0.000000 37 H 2.336836 0.000000 38 H 4.727215 2.458525 0.000000 39 H 6.290396 4.956412 4.301634 0.000000 40 H 4.745893 4.297044 4.956067 2.473171 0.000000 41 H 8.223270 8.795579 10.074085 7.347591 5.466960 42 H 11.094004 12.212348 13.883345 11.584471 9.516859 43 H 9.714077 11.119684 13.085278 11.536950 9.243457 44 H 5.988518 7.000820 8.947989 8.245499 6.077283 45 H 4.831422 5.443062 7.240825 6.601173 4.560197 46 H 5.820048 6.901629 8.477934 6.381243 4.040733 47 H 5.394363 7.007787 8.907628 7.552412 5.154204 48 H 6.715046 8.126574 9.938043 8.087172 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950592 2.519672 0.000000 44 H 4.468564 5.976005 4.531990 0.000000 45 H 4.538882 7.175198 6.084290 1.772633 0.000000 46 H 3.518144 6.439705 6.086249 4.761933 4.406875 47 H 4.912615 6.913893 6.011053 4.912794 4.850453 48 H 3.563347 5.176679 4.579725 4.426491 4.754085 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774110 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508224413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083692324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000034 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2263 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000240 0.000001651 0.000000969 2 9 -0.000000421 0.000001159 0.000000977 3 9 -0.000000672 0.000000107 -0.000000902 4 8 0.000000300 -0.000001096 0.000001210 5 7 0.000002468 0.000000663 0.000000285 6 7 -0.000000413 -0.000002257 0.000001752 7 7 -0.000000716 -0.000001340 -0.000001132 8 7 0.000002622 0.000002767 0.000000345 9 7 0.000000653 -0.000002789 -0.000001555 10 6 0.000003259 -0.000002140 -0.000001450 11 6 -0.000000331 0.000001430 0.000001648 12 6 -0.000000097 0.000000198 0.000000318 13 6 -0.000003681 0.000001037 0.000001158 14 6 0.000000405 0.000005023 -0.000001357 15 6 -0.000001674 0.000001540 -0.000000424 16 6 -0.000001573 -0.000000305 -0.000001748 17 6 -0.000000409 0.000001263 0.000001099 18 6 -0.000002025 -0.000002471 0.000000911 19 6 0.000000025 -0.000002795 -0.000000619 20 6 0.000000052 -0.000000841 -0.000000358 21 6 -0.000000725 -0.000000153 -0.000000769 22 6 0.000001183 -0.000001962 0.000000139 23 6 -0.000001475 -0.000000803 -0.000000813 24 6 0.000000456 -0.000002074 -0.000000071 25 6 -0.000001594 0.000000301 -0.000001979 26 6 0.000001977 -0.000001337 0.000000744 27 6 -0.000000213 0.000000043 -0.000000363 28 6 -0.000001733 0.000002205 0.000001202 29 6 0.000000665 -0.000000622 -0.000000937 30 6 0.000000300 0.000001390 -0.000000168 31 6 -0.000001180 0.000002844 0.000001674 32 1 0.000001917 -0.000001072 0.000000656 33 1 0.000002305 -0.000000226 0.000000210 34 1 0.000000308 -0.000000033 -0.000000774 35 1 0.000000408 0.000000718 0.000001425 36 1 0.000001035 0.000000676 -0.000000002 37 1 0.000000199 -0.000000381 -0.000000325 38 1 0.000000762 -0.000001696 -0.000000837 39 1 -0.000000269 -0.000002704 -0.000001717 40 1 -0.000000432 -0.000000910 -0.000001257 41 1 -0.000000674 -0.000000245 -0.000000172 42 1 -0.000000934 0.000001169 0.000000923 43 1 -0.000000182 0.000002431 0.000001190 44 1 0.000001883 0.000000373 0.000000430 45 1 0.000001269 -0.000000385 -0.000000201 46 1 -0.000000831 0.000000087 -0.000000085 47 1 -0.000001584 0.000000943 -0.000000174 48 1 -0.000000855 0.000000620 0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005023 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002795 RMS 0.000000579 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= 4.12D-10 DEPred=-7.26D-11 R=-5.68D+00 Trust test=-5.68D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00304 0.00383 0.00509 0.00775 Eigenvalues --- 0.00851 0.00914 0.01068 0.01392 0.01496 Eigenvalues --- 0.01595 0.01779 0.01853 0.01893 0.01937 Eigenvalues --- 0.01976 0.02054 0.02108 0.02133 0.02164 Eigenvalues --- 0.02176 0.02229 0.02229 0.02310 0.02366 Eigenvalues --- 0.02385 0.02472 0.02532 0.02838 0.02928 Eigenvalues --- 0.02993 0.03392 0.04195 0.04585 0.04808 Eigenvalues --- 0.04980 0.05025 0.05267 0.05467 0.05556 Eigenvalues --- 0.05738 0.05854 0.06481 0.06666 0.06986 Eigenvalues --- 0.07797 0.08015 0.08309 0.09347 0.11613 Eigenvalues --- 0.11998 0.12967 0.13564 0.14181 0.14503 Eigenvalues --- 0.14800 0.15222 0.15329 0.15489 0.15752 Eigenvalues --- 0.15854 0.15926 0.15985 0.16360 0.16625 Eigenvalues --- 0.17495 0.18200 0.19247 0.19790 0.20727 Eigenvalues --- 0.21121 0.21586 0.22069 0.22224 0.22600 Eigenvalues --- 0.22754 0.22915 0.23397 0.23721 0.24381 Eigenvalues --- 0.24871 0.25070 0.26578 0.27393 0.27598 Eigenvalues --- 0.28469 0.29311 0.30054 0.30549 0.31040 Eigenvalues --- 0.31956 0.32669 0.33357 0.33923 0.34015 Eigenvalues --- 0.34413 0.34693 0.34698 0.34911 0.35291 Eigenvalues --- 0.35442 0.35517 0.35558 0.35634 0.35764 Eigenvalues --- 0.35837 0.35886 0.36224 0.36423 0.37093 Eigenvalues --- 0.37422 0.37785 0.38261 0.38967 0.40364 Eigenvalues --- 0.41545 0.42170 0.43301 0.43725 0.44118 Eigenvalues --- 0.45267 0.45868 0.46027 0.46880 0.47859 Eigenvalues --- 0.48388 0.48474 0.48772 0.49786 0.50460 Eigenvalues --- 0.51258 0.52570 0.53168 0.55129 0.60074 Eigenvalues --- 0.61944 0.64680 1.26397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-2.03426953D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02849 0.08011 0.29139 0.06441 0.53560 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25785 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00001 0.00000 0.00001 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 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2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24635 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 -0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10127 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00001 0.00000 0.00001 3.14081 A85 3.14274 0.00000 -0.00001 0.00000 -0.00001 3.14273 D1 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D2 3.12824 0.00000 -0.00001 0.00000 -0.00001 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00001 -3.11210 D5 1.24440 0.00000 0.00000 0.00000 0.00000 1.24440 D6 -0.87052 0.00000 0.00000 0.00000 0.00000 -0.87052 D7 -2.97054 0.00000 0.00000 0.00000 0.00000 -2.97054 D8 0.00567 0.00000 -0.00001 0.00000 -0.00001 0.00567 D9 3.08522 0.00000 -0.00002 0.00000 -0.00002 3.08520 D10 -0.00701 0.00000 0.00001 0.00000 0.00001 -0.00701 D11 3.14067 0.00000 -0.00002 0.00000 -0.00002 3.14065 D12 -3.07975 0.00000 0.00002 0.00000 0.00002 -3.07973 D13 0.06794 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0.00001 0.00000 0.00001 2.04157 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13258 0.00000 0.00001 0.00000 0.00001 -2.13257 D53 1.04241 0.00000 0.00000 0.00000 0.00001 1.04242 D54 1.00481 0.00000 0.00004 0.00000 0.00004 1.00486 D55 3.10193 0.00000 0.00004 0.00000 0.00004 3.10198 D56 -1.08964 0.00000 0.00004 0.00000 0.00005 -1.08959 D57 -1.13369 0.00000 0.00005 0.00000 0.00005 -1.13364 D58 0.96343 0.00000 0.00005 0.00000 0.00005 0.96348 D59 3.05504 0.00000 0.00005 0.00000 0.00006 3.05510 D60 3.08267 0.00000 0.00005 0.00000 0.00006 3.08273 D61 -1.10339 0.00000 0.00005 0.00000 0.00006 -1.10334 D62 0.98822 0.00000 0.00006 0.00000 0.00006 0.98828 D63 2.36780 0.00000 0.00000 0.00000 -0.00001 2.36779 D64 -0.78838 0.00000 0.00001 -0.00001 0.00000 -0.78838 D65 -1.76711 0.00000 -0.00001 -0.00001 -0.00001 -1.76713 D66 1.35990 0.00000 0.00000 -0.00001 -0.00001 1.35989 D67 0.30782 0.00000 -0.00001 -0.00001 -0.00001 0.30781 D68 -2.84835 0.00000 0.00000 -0.00001 -0.00001 -2.84836 D69 -0.01461 0.00000 0.00002 0.00000 0.00002 -0.01460 D70 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10360 0.00000 0.00001 0.00000 0.00001 3.10361 D72 -0.02669 0.00000 -0.00001 0.00000 -0.00001 -0.02670 D73 2.83212 0.00000 -0.00002 0.00000 -0.00002 2.83210 D74 -0.30780 0.00000 -0.00002 0.00000 -0.00001 -0.30781 D75 -0.32130 0.00000 0.00000 0.00000 0.00000 -0.32130 D76 2.82197 0.00000 0.00000 0.00000 0.00000 2.82197 D77 3.13136 0.00000 0.00001 0.00000 0.00001 3.13136 D78 -0.02954 0.00000 0.00001 0.00000 0.00001 -0.02954 D79 -0.01190 0.00000 0.00001 0.00000 0.00001 -0.01190 D80 3.11038 0.00000 0.00001 0.00000 0.00001 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 -0.00001 -3.13920 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D90 0.00110 0.00000 -0.00001 0.00000 -0.00001 0.00109 D91 0.00714 0.00000 -0.00001 0.00000 -0.00001 0.00713 D92 -3.13067 0.00000 -0.00001 0.00000 -0.00001 -3.13068 D93 3.14068 0.00000 0.00001 0.00000 0.00001 3.14070 D94 0.00183 0.00000 0.00002 0.00000 0.00002 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13964 0.00000 0.00001 0.00000 0.00002 3.13966 D97 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13880 0.00000 -0.00001 0.00000 -0.00001 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00308 D101 -3.10864 0.00000 -0.00001 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 -0.00001 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13277 D108 -0.00190 0.00000 0.00000 0.00000 0.00001 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13457 0.00000 -0.00001 0.00000 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D118 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00869 0.00000 0.00002 0.00000 0.00002 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.446817D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925962 6.672884 2 9 0 -2.016731 10.808382 2.836416 3 9 0 2.401844 9.484267 -0.008817 4 8 0 1.073546 8.395180 4.459981 5 7 0 1.118795 11.162728 5.088450 6 7 0 2.141129 10.899701 5.933407 7 7 0 2.716618 12.529632 4.474709 8 7 0 -0.509363 7.358208 6.484855 9 7 0 3.786682 4.284849 11.984551 10 6 0 3.070460 11.743889 5.526152 11 6 0 1.482706 12.129606 4.227293 12 6 0 -0.105876 10.394594 5.141455 13 6 0 -0.065423 9.168563 4.188090 14 6 0 -1.363908 8.315539 4.368354 15 6 0 -1.368311 7.099392 3.430986 16 6 0 -1.496643 7.856808 5.797015 17 6 0 -2.208045 7.236941 8.038228 18 6 0 -0.889388 7.009068 7.764264 19 6 0 2.996923 4.748053 11.272881 20 6 0 0.111145 6.432784 8.681738 21 6 0 -0.107146 6.404058 10.064317 22 6 0 0.833385 5.849636 10.917479 23 6 0 2.017881 5.320609 10.392511 24 6 0 2.251794 5.352514 9.013684 25 6 0 1.302022 5.905741 8.169082 26 6 0 0.056819 9.654381 2.746427 27 6 0 1.182317 9.332438 1.990229 28 6 0 1.304654 9.809494 0.695287 29 6 0 0.340835 10.608769 0.103119 30 6 0 -0.787646 10.936448 0.846317 31 6 0 -0.908124 10.458269 2.139708 32 1 0 4.035977 11.799256 6.008443 33 1 0 0.825721 12.505568 3.456217 34 1 0 0.919313 7.960264 5.317112 35 1 0 -2.220491 8.950642 4.131627 36 1 0 -2.756238 7.023430 8.943606 37 1 0 -1.010041 6.833137 10.484827 38 1 0 0.659251 5.832737 11.987172 39 1 0 3.171001 4.943601 8.610103 40 1 0 1.477335 5.927308 7.100004 41 1 0 1.958709 8.715603 2.422268 42 1 0 0.471860 10.964786 -0.911440 43 1 0 -1.573586 11.558398 0.434857 44 1 0 -0.944852 11.045776 4.893642 45 1 0 -0.215954 10.058797 6.173024 46 1 0 -0.485714 6.482540 3.612154 47 1 0 -2.261916 6.493578 3.598121 48 1 0 -1.360931 7.421085 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652292 4.243739 4.787551 0.000000 5 N 5.466602 3.876692 5.517752 2.838370 0.000000 6 N 5.978001 5.185316 6.114038 3.095698 1.352148 7 N 7.655803 5.296348 5.429119 4.448999 2.190467 8 N 2.553428 5.242802 7.427182 2.771467 4.367518 9 N 9.349801 12.646125 13.145060 8.993058 10.098467 10 C 7.255485 5.830040 6.015715 4.042058 2.082865 11 C 6.608508 3.990768 5.078116 3.763973 1.344945 12 C 4.094843 3.022547 5.800229 2.419318 1.446603 13 C 4.035059 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997880 5.891217 2.440475 3.845625 15 C 3.718697 3.811899 5.633289 2.949672 5.044163 16 C 1.734157 4.212769 7.180147 2.946758 4.274539 17 C 1.718465 6.312737 9.542352 4.991414 5.931345 18 C 2.540033 6.323716 8.796568 4.085671 5.333448 19 C 8.192887 11.534222 12.250002 7.963449 9.106185 20 C 3.986614 7.605360 9.491290 4.753993 6.024901 21 C 4.705210 8.676817 10.828239 6.063595 6.993362 22 C 6.079429 9.900299 11.621298 6.945269 7.892273 23 C 6.761656 10.172921 11.210313 6.748309 7.941774 24 C 6.292601 9.281457 9.924688 5.601990 7.102797 25 C 4.975586 7.967894 8.994081 4.472912 6.095882 26 C 5.262920 2.374748 3.622078 2.357029 2.981270 27 C 6.428713 3.623307 2.346590 2.643853 3.599024 28 C 7.598587 4.076004 1.343637 4.028227 4.600616 29 C 7.839991 3.615090 2.350487 4.941567 5.075985 30 C 6.918817 2.342551 3.607344 4.793813 4.656331 31 C 5.594980 1.355356 4.064570 3.683343 3.646881 32 H 8.051892 6.904988 6.651089 4.770897 3.124341 33 H 6.774429 3.368104 4.859927 4.238425 2.133846 34 H 4.139539 4.783930 5.734632 0.973454 3.216807 35 H 2.846544 2.273827 6.228484 3.356641 4.118211 36 H 2.454835 7.222915 10.621083 6.054077 6.856522 37 H 4.433101 8.678375 11.348393 6.563542 7.238659 38 H 6.778874 10.754268 12.659940 7.962184 8.729968 39 H 7.115259 9.728499 9.772156 5.791047 7.435800 40 H 4.914250 7.362850 8.002625 3.636366 5.620010 41 H 6.572549 4.511692 2.587931 2.244651 3.715159 42 H 8.874293 4.501552 2.594513 5.984736 6.037913 43 H 7.356547 2.554679 4.505875 5.763235 5.390863 44 H 4.133857 2.331836 6.137817 3.359711 2.076118 45 H 3.536091 3.864923 6.737812 2.713844 2.043653 46 H 4.210914 4.653890 5.519038 2.609271 5.163144 47 H 3.469663 4.388376 6.610966 3.934997 5.954095 48 H 4.613225 3.479321 4.914870 3.342467 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457732 6.418042 0.000000 9 N 9.114848 11.203535 7.625496 0.000000 10 C 1.319911 1.359459 5.741814 9.892480 0.000000 11 C 2.203863 1.320521 5.641911 11.270473 2.087289 12 C 2.435438 3.601307 3.344721 9.965388 3.472420 13 C 3.303308 4.372492 2.957972 9.973674 4.272760 14 C 4.627372 5.866906 2.475137 10.038998 5.723434 15 C 5.746359 6.874846 3.182907 10.375890 6.757497 16 C 4.744596 6.429257 1.302479 8.885833 6.003431 17 C 6.063118 8.059997 2.305037 7.760481 7.381444 18 C 5.260523 7.368927 1.379567 6.862786 6.565674 19 C 8.190552 10.336667 6.483220 1.159634 9.053840 20 C 5.623833 7.852333 2.463277 5.388114 6.850043 21 C 6.506148 8.760138 3.726221 4.831174 7.694538 22 C 7.214868 9.469857 4.871028 3.508441 8.295368 23 C 7.143183 9.353001 5.080211 2.595390 8.126986 24 C 6.345993 8.504668 4.247561 3.510248 7.326852 25 C 5.535520 7.715271 2.868344 4.833077 6.648039 26 C 4.006496 4.281186 4.423666 11.317539 4.601623 27 C 4.350206 4.329985 5.192401 11.495536 4.677919 28 C 5.415362 4.865883 6.543589 12.811309 5.495199 29 C 6.108843 5.333372 7.212180 13.893677 6.176458 30 C 5.870057 5.289927 6.683888 13.756035 6.118643 31 C 4.887224 4.783464 5.352540 12.532887 5.380515 32 H 2.098875 2.150930 6.372596 9.604286 1.080692 33 H 3.231962 2.147882 6.119673 12.209832 3.147005 34 H 3.242367 4.981874 1.940930 8.135431 4.357401 35 H 5.105779 6.107530 3.316850 10.932711 6.143377 36 H 6.933324 8.957759 3.347534 7.717317 8.240881 37 H 6.868933 9.080725 4.065237 5.634846 8.084208 38 H 8.032320 10.272209 5.828226 3.489525 9.082975 39 H 6.610632 8.651925 4.887953 3.492838 7.467581 40 H 5.150365 7.212397 2.524451 5.647084 6.232789 41 H 4.139041 4.397017 4.943533 10.696277 4.476673 42 H 7.045753 6.041380 8.287061 14.896851 6.985865 43 H 6.668362 5.972399 7.441549 14.663984 6.893682 44 H 3.259714 3.972870 4.039773 10.880190 4.124337 45 H 2.514036 4.193957 2.734320 9.117752 3.749465 46 H 5.639134 6.896829 3.003292 9.652992 6.632612 47 H 6.652390 7.873255 3.486010 10.573374 7.727696 48 H 6.077911 6.861594 4.185708 11.333297 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761325 2.550058 1.564036 0.000000 15 C 5.836562 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967212 2.521454 1.506361 2.487618 17 C 7.216858 4.772963 4.810983 3.917131 4.685163 18 C 6.660098 4.353711 4.258093 3.669365 4.360599 19 C 10.316031 8.894109 8.894556 8.911582 9.277898 20 C 7.360505 5.317578 5.263889 4.932121 5.495776 21 C 8.329489 6.337109 6.494172 6.138175 6.787865 22 C 9.198817 7.409542 7.556971 7.334835 7.902971 23 C 9.201020 7.604555 7.592216 7.529712 7.943123 24 C 8.332467 6.780511 6.574046 6.590288 6.879190 25 C 7.369318 5.594506 5.325806 5.230663 5.568216 26 C 3.217585 2.512079 1.526222 2.538033 3.004595 27 C 3.594279 3.566209 2.532648 3.629439 3.683474 28 C 4.229620 4.701101 3.806255 4.779597 4.687584 29 C 4.541545 5.062633 4.350429 5.133935 5.129484 30 C 4.243716 4.382537 3.848957 4.427865 4.662691 31 C 3.587122 3.107755 2.563075 3.125043 3.627840 32 H 3.130626 4.458665 5.201511 6.632113 7.611724 33 H 1.080525 2.857291 3.530634 4.814853 5.834479 34 H 4.346093 2.647230 1.924677 2.497890 3.087361 35 H 4.881458 2.752516 2.166794 1.092306 2.155049 36 H 8.141578 5.731100 5.870010 4.953893 5.685165 37 H 8.568728 6.484837 6.781992 6.303489 7.067951 38 H 10.027181 8.261949 8.513435 8.264615 8.883904 39 H 8.584755 7.244499 6.919461 7.065960 7.216373 40 H 6.835275 5.128266 4.622237 4.608494 4.788859 41 H 3.891029 3.804668 2.724043 3.871315 3.833890 42 H 5.365183 6.107081 5.433258 6.185853 6.097882 43 H 4.904057 5.065637 4.698152 5.102206 5.376027 44 H 2.740757 1.090564 2.189779 2.811713 4.229968 45 H 3.310523 1.090418 2.180628 2.759271 4.195805 46 H 6.011857 4.217487 2.779040 2.168628 1.091927 47 H 6.795797 4.716811 3.511152 2.172376 1.092462 48 H 5.800215 4.242995 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717103 3.035211 2.503634 3.719977 1.400000 22 C 5.973017 4.411916 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537981 4.938901 3.764605 2.454498 2.420651 25 C 4.155225 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750798 10.267263 6.753484 27 C 4.883229 7.243201 6.559687 10.510804 7.371003 28 C 6.139045 8.536736 7.913700 11.847677 8.752715 29 C 6.585595 8.990661 8.553622 12.890554 9.543810 30 C 5.873352 8.211423 7.955668 12.701671 9.082105 31 C 4.526570 6.845384 6.597952 11.457347 7.748651 32 H 6.796873 7.995158 7.091405 8.860779 7.165879 33 H 5.699445 7.612948 7.191132 11.224678 8.043344 34 H 2.465330 4.208092 3.188217 7.078556 3.782464 35 H 2.119893 4.265965 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822891 2.753928 2.728914 4.585233 2.160665 38 H 6.860233 5.078123 4.649193 2.674222 3.403876 39 H 6.179575 5.875422 4.633396 2.675617 3.403750 40 H 3.776943 4.022118 2.685671 4.594855 2.150317 41 H 4.905701 7.147537 6.289741 9.754625 6.914168 42 H 7.651006 10.058592 9.631643 13.909759 10.615941 43 H 6.516166 8.768625 8.653597 13.591656 9.855013 44 H 3.360070 5.098166 4.953641 9.792528 6.061724 45 H 2.574937 3.925593 3.505197 8.033375 4.421380 46 H 2.772040 4.808916 4.204783 8.592086 5.104840 47 H 2.697994 4.502227 4.416595 9.465949 5.610550 48 H 3.440249 5.717164 5.413432 10.251432 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008932 9.046836 9.004996 7.912173 6.708802 27 C 8.684988 9.588924 9.348331 8.143248 7.066456 28 C 10.068212 10.972501 10.709572 9.484591 8.431898 29 C 10.821541 11.825496 11.689684 10.520368 9.386273 30 C 10.294521 11.398759 11.425343 10.350092 9.126753 31 C 8.937428 10.065864 10.152133 9.127177 7.871696 32 H 7.919832 8.351838 8.078715 7.333162 6.846633 33 H 9.042436 9.998596 10.057686 9.169804 8.123772 34 H 5.100132 5.985503 5.825316 4.715985 3.535713 35 H 6.793242 8.061650 8.386872 7.535406 6.162837 36 H 2.942329 4.261381 5.271730 5.279892 4.280022 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246934 9.035969 8.663387 7.405608 6.430586 42 H 11.899694 12.892587 12.728952 11.540097 10.427798 43 H 11.020171 12.176570 12.286722 11.258011 10.001994 44 H 6.998798 8.151602 8.473069 7.720526 6.495915 45 H 5.339580 6.428686 6.726404 6.025631 4.851430 46 H 6.463735 7.450394 7.320609 6.160149 4.928923 47 H 6.816358 7.972990 8.115187 7.141703 5.825881 48 H 7.845056 8.947103 8.939455 7.825692 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574489 5.511316 6.296738 7.067120 7.117537 33 H 3.037149 3.513550 3.888563 3.882812 3.446254 34 H 3.197240 3.608349 4.992935 5.876644 5.635547 35 H 2.756840 4.038621 4.997270 5.053578 4.097527 36 H 7.296590 8.318244 9.606652 10.029992 9.206148 37 H 8.305447 9.122014 10.490548 11.129247 10.477953 38 H 10.017947 10.604734 11.989071 12.811815 12.339369 39 H 8.140778 8.187764 9.476522 10.605317 10.576458 40 H 5.904453 6.147499 7.491434 8.494946 8.326477 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986250 4.920859 4.979266 4.051853 45 H 3.461145 4.469735 5.690343 6.120150 5.428712 46 H 3.332327 3.678979 4.773065 5.479259 5.251506 47 H 4.011557 4.744173 5.669406 5.993676 5.430008 48 H 2.669587 3.206079 3.958827 4.274837 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419462 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435701 4.992934 4.912379 0.000000 35 H 2.821876 7.126039 4.730019 3.499227 0.000000 36 H 7.842619 8.806695 8.543752 5.247742 5.211173 37 H 9.099065 8.376314 9.216716 5.630107 6.805305 38 H 10.992032 9.096528 10.831970 7.005977 8.928821 39 H 9.429572 7.383550 9.447021 5.001414 8.073495 40 H 7.129134 6.497532 7.548197 2.760979 5.623676 41 H 3.366816 5.165715 4.088587 3.167176 4.521378 42 H 3.386801 7.828413 4.644960 6.929807 6.061192 43 H 2.135332 7.911389 3.972710 6.557250 4.570009 44 H 2.816144 5.159377 2.707787 3.629714 2.568562 45 H 4.111729 4.597303 3.801686 2.534808 3.068139 46 H 4.260627 7.379387 6.166120 2.657941 3.061181 47 H 4.436045 8.580403 6.760004 3.902091 2.514659 48 H 3.080707 7.836365 5.637045 3.751638 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727220 2.458531 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795568 10.074071 7.347582 5.466948 42 H 11.094000 12.212348 13.883344 11.584464 9.516847 43 H 9.714083 11.119693 13.085288 11.536953 9.243456 44 H 5.988539 7.000852 8.948022 8.245536 6.077313 45 H 4.831420 5.443078 7.240848 6.601215 4.560232 46 H 5.819985 6.901556 8.477860 6.381175 4.040661 47 H 5.394378 7.007797 8.907643 7.552416 5.154206 48 H 6.715048 8.126553 9.938009 8.087103 5.700695 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976003 4.531981 0.000000 45 H 4.538887 7.175202 6.084286 1.772636 0.000000 46 H 3.518182 6.439750 6.086297 4.761947 4.406862 47 H 4.912606 6.913853 6.011026 4.912793 4.850450 48 H 3.563288 5.176656 4.579750 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511850823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5087318712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000023 0.000007 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000058 0.000001186 0.000000582 2 9 0.000000342 0.000001512 0.000001022 3 9 -0.000000887 0.000000222 -0.000000336 4 8 -0.000000272 -0.000000164 -0.000000172 5 7 0.000001256 -0.000000319 0.000000363 6 7 0.000001181 -0.000000906 -0.000000092 7 7 0.000001466 -0.000000724 0.000000207 8 7 -0.000000357 -0.000000031 -0.000000086 9 7 -0.000000297 -0.000002910 -0.000001489 10 6 0.000001312 -0.000001210 0.000000163 11 6 0.000001035 -0.000000203 0.000000381 12 6 0.000000593 0.000000389 0.000000455 13 6 -0.000000157 0.000000315 0.000000203 14 6 -0.000000335 0.000001008 0.000000351 15 6 -0.000001082 0.000001097 0.000000178 16 6 -0.000000059 0.000000708 0.000000291 17 6 0.000000038 0.000000485 0.000000438 18 6 0.000000089 0.000000225 -0.000000083 19 6 -0.000000311 -0.000002071 -0.000001735 20 6 -0.000000147 -0.000000605 -0.000000356 21 6 0.000000199 -0.000000654 -0.000000220 22 6 0.000000222 -0.000001377 -0.000000616 23 6 0.000000023 -0.000001847 -0.000001033 24 6 -0.000000428 -0.000001500 -0.000000966 25 6 -0.000000485 -0.000000997 -0.000000812 26 6 -0.000000153 0.000000635 0.000000236 27 6 -0.000000592 0.000000282 0.000000057 28 6 -0.000000549 0.000000473 0.000000001 29 6 -0.000000398 0.000001177 0.000000397 30 6 -0.000000158 0.000001444 0.000000815 31 6 -0.000000023 0.000001125 0.000000654 32 1 0.000001587 -0.000001685 -0.000000217 33 1 0.000001213 0.000000198 0.000000700 34 1 -0.000000263 -0.000000202 -0.000000276 35 1 -0.000000133 0.000001396 0.000000700 36 1 0.000000224 0.000000644 0.000000495 37 1 0.000000503 -0.000000423 -0.000000050 38 1 0.000000427 -0.000001449 -0.000000634 39 1 -0.000000758 -0.000001773 -0.000001397 40 1 -0.000000704 -0.000000770 -0.000000805 41 1 -0.000000663 -0.000000086 -0.000000371 42 1 -0.000000476 0.000001268 0.000000454 43 1 0.000000075 0.000001833 0.000001068 44 1 0.000000968 0.000000589 0.000000894 45 1 0.000000860 0.000000096 0.000000462 46 1 -0.000001322 0.000000758 -0.000000272 47 1 -0.000001273 0.000001473 0.000000257 48 1 -0.000001273 0.000001371 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002910 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000387 RMS 0.000000086 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= -4.75D-10 DEPred=-3.45D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00009 0.00054 0.00225 0.00374 0.00554 Eigenvalues --- 0.00668 0.00839 0.00877 0.01111 0.01253 Eigenvalues --- 0.01629 0.01667 0.01811 0.01844 0.01911 Eigenvalues --- 0.01979 0.02066 0.02095 0.02127 0.02155 Eigenvalues --- 0.02171 0.02191 0.02228 0.02314 0.02332 Eigenvalues --- 0.02436 0.02512 0.02725 0.02880 0.02978 Eigenvalues --- 0.03129 0.03330 0.04168 0.04450 0.04718 Eigenvalues --- 0.04727 0.04872 0.05138 0.05379 0.05524 Eigenvalues --- 0.05760 0.05904 0.06349 0.06554 0.07205 Eigenvalues --- 0.07685 0.08128 0.08884 0.09456 0.10707 Eigenvalues --- 0.11886 0.12526 0.13140 0.13607 0.14070 Eigenvalues --- 0.14451 0.14871 0.15144 0.15332 0.15543 Eigenvalues --- 0.15777 0.15863 0.15921 0.16000 0.16581 Eigenvalues --- 0.16953 0.18102 0.18524 0.18645 0.19781 Eigenvalues --- 0.20341 0.20632 0.21426 0.21834 0.22184 Eigenvalues --- 0.22545 0.22875 0.23053 0.23661 0.23904 Eigenvalues --- 0.24491 0.24832 0.25289 0.26432 0.27889 Eigenvalues --- 0.28156 0.28723 0.29359 0.30501 0.30654 Eigenvalues --- 0.31091 0.32264 0.32424 0.33262 0.33696 Eigenvalues --- 0.34113 0.34482 0.34675 0.34827 0.34952 Eigenvalues --- 0.35126 0.35364 0.35494 0.35519 0.35645 Eigenvalues --- 0.35719 0.36135 0.36299 0.36490 0.36641 Eigenvalues --- 0.37148 0.37329 0.38026 0.39182 0.40617 Eigenvalues --- 0.41868 0.42169 0.43080 0.44046 0.44938 Eigenvalues --- 0.45530 0.45786 0.46574 0.47361 0.48077 Eigenvalues --- 0.48609 0.48963 0.49237 0.50909 0.51691 Eigenvalues --- 0.52126 0.53635 0.54312 0.54916 0.58821 Eigenvalues --- 0.59810 0.64021 1.26993 Eigenvalue 1 is 9.45D-05 Eigenvector: D15 D16 D14 D18 D19 1 -0.31143 -0.30190 -0.28647 -0.17377 -0.16425 D64 D66 D68 D17 D31 1 0.16387 0.15693 0.15130 -0.14882 -0.14463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-4.15526432D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.64206 0.06801 -0.04324 0.19510 0.13807 Iteration 1 RMS(Cart)= 0.00015626 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 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27707 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65187 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00001 0.00001 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00002 0.00002 2.46135 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00002 0.00002 2.93591 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 0.00000 0.00001 0.00001 2.71320 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00001 0.00001 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 -0.00002 -0.00002 1.86315 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11052 0.00000 0.00000 0.00002 0.00002 2.11054 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25783 A6 1.78761 0.00000 0.00000 0.00002 0.00002 1.78763 A7 1.78547 0.00000 0.00000 0.00001 0.00001 1.78548 A8 1.95826 0.00000 0.00000 0.00001 0.00001 1.95827 A9 2.00981 0.00000 0.00000 -0.00002 -0.00002 2.00978 A10 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15089 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00000 -0.00001 -0.00001 2.14424 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 -0.00002 -0.00002 1.95464 A16 1.90276 0.00000 0.00000 0.00001 0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91469 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86860 A24 1.91565 0.00000 0.00000 0.00001 0.00001 1.91566 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92726 A27 1.94335 0.00000 0.00000 -0.00001 -0.00001 1.94334 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90282 0.00000 0.00000 0.00001 0.00001 1.90283 A32 1.88968 0.00000 0.00000 -0.00001 -0.00001 1.88967 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 -0.00001 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0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09236 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A67 2.13997 0.00000 0.00000 0.00000 0.00001 2.13998 A68 2.04409 0.00000 0.00000 0.00001 0.00001 2.04410 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07585 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 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-3.13974 0.00000 0.00000 -0.00003 -0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001074 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-2.730099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991713 7.925965 6.672846 2 9 0 -2.016738 10.808397 2.836499 3 9 0 2.401769 9.484371 -0.008885 4 8 0 1.073645 8.395227 4.459923 5 7 0 1.118806 11.162801 5.088391 6 7 0 2.141322 10.899721 5.933120 7 7 0 2.716481 12.529804 4.474481 8 7 0 -0.509326 7.358147 6.484881 9 7 0 3.786467 4.284648 11.984746 10 6 0 3.070568 11.743959 5.525769 11 6 0 1.482532 12.129768 4.227266 12 6 0 -0.105820 10.394595 5.141500 13 6 0 -0.065354 9.168581 4.188096 14 6 0 -1.363812 8.315515 4.368354 15 6 0 -1.368152 7.099357 3.430997 16 6 0 -1.496577 7.856802 5.797020 17 6 0 -2.208041 7.236901 8.038193 18 6 0 -0.889382 7.008998 7.764276 19 6 0 2.996783 4.747930 11.273045 20 6 0 0.111121 6.432710 8.681789 21 6 0 -0.107193 6.404047 10.064364 22 6 0 0.833311 5.849641 10.917569 23 6 0 2.017797 5.320549 10.392645 24 6 0 2.251739 5.352396 9.013819 25 6 0 1.301998 5.905616 8.169180 26 6 0 0.056836 9.654437 2.746440 27 6 0 1.182313 9.332504 1.990200 28 6 0 1.304602 9.809575 0.695262 29 6 0 0.340752 10.608846 0.103133 30 6 0 -0.787705 10.936514 0.846370 31 6 0 -0.908135 10.458327 2.139765 32 1 0 4.036180 11.799304 6.007875 33 1 0 0.825403 12.505749 3.456323 34 1 0 0.919419 7.960252 5.317030 35 1 0 -2.220411 8.950593 4.131604 36 1 0 -2.756265 7.023401 8.943553 37 1 0 -1.010081 6.833173 10.484843 38 1 0 0.659153 5.832785 11.987260 39 1 0 3.170937 4.943426 8.610273 40 1 0 1.477336 5.927133 7.100104 41 1 0 1.958714 8.715658 2.422206 42 1 0 0.471730 10.964852 -0.911436 43 1 0 -1.573674 11.558442 0.434934 44 1 0 -0.944860 11.045725 4.893764 45 1 0 -0.215797 10.058774 6.173080 46 1 0 -0.485562 6.482514 3.612227 47 1 0 -2.261764 6.493538 3.598087 48 1 0 -1.360714 7.421036 2.387177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896586 0.000000 3 F 8.727188 5.419637 0.000000 4 O 4.652351 4.243744 4.787525 0.000000 5 N 5.466624 3.876630 5.517731 2.838394 0.000000 6 N 5.978166 5.185255 6.113794 3.095600 1.352153 7 N 7.655823 5.296186 5.429022 4.449028 2.190467 8 N 2.553428 5.242825 7.427268 2.771603 4.367653 9 N 9.349824 12.646222 13.145406 8.993288 10.098768 10 C 7.255626 5.829934 6.015433 4.041997 2.082887 11 C 6.608456 3.990632 5.078198 3.764056 1.344939 12 C 4.094818 3.022561 5.800257 2.419330 1.446607 13 C 4.035053 2.885085 4.878634 1.403312 2.487907 14 C 2.848244 2.997892 5.891184 2.440478 3.845632 15 C 3.718711 3.811964 5.633240 2.949633 5.044155 16 C 1.734153 4.212739 7.180155 2.946824 4.274578 17 C 1.718466 6.312670 9.542376 4.991512 5.931436 18 C 2.540049 6.323714 8.796658 4.085811 5.333598 19 C 8.192913 11.534296 12.250301 7.963660 9.106444 20 C 3.986633 7.605383 9.491445 4.754164 6.025089 21 C 4.705219 8.676791 10.828373 6.063740 6.993506 22 C 6.079442 9.900290 11.621477 6.945427 7.892433 23 C 6.761679 10.172969 11.210562 6.748501 7.941990 24 C 6.292631 9.281548 9.924964 5.602204 7.103050 25 C 4.975619 7.967984 8.994317 4.473130 6.096131 26 C 5.262882 2.374751 3.622079 2.357019 2.981221 27 C 6.428687 3.623315 2.346589 2.643828 3.599001 28 C 7.598540 4.076008 1.343636 4.028200 4.600579 29 C 7.839917 3.615089 2.350486 4.941545 5.075927 30 C 6.918733 2.342551 3.607343 4.793801 4.656257 31 C 5.594906 1.355355 4.064573 3.683336 3.646803 32 H 8.052095 6.904878 6.650686 4.770798 3.124365 33 H 6.774276 3.367930 4.860177 4.238541 2.133832 34 H 4.139609 4.783930 5.734604 0.973459 3.216885 35 H 2.846521 2.273811 6.228412 3.356639 4.118213 36 H 2.454826 7.222826 10.621104 6.054177 6.856609 37 H 4.433101 8.678303 11.348476 6.563657 7.238753 38 H 6.778881 10.754234 12.660107 7.962331 8.730106 39 H 7.115295 9.728634 9.772497 5.791284 7.436095 40 H 4.914293 7.362990 8.002890 3.636621 5.620299 41 H 6.572541 4.511698 2.587938 2.244619 3.715172 42 H 8.874210 4.501551 2.594508 5.984711 6.037865 43 H 7.356444 2.554679 4.505873 5.763226 5.390793 44 H 4.133720 2.331864 6.137892 3.359720 2.076127 45 H 3.536149 3.864983 6.737825 2.713846 2.043671 46 H 4.210906 4.653979 5.519083 2.609250 5.163153 47 H 3.469699 4.388401 6.610890 3.934987 5.954097 48 H 4.613249 3.479436 4.914747 3.342368 5.238834 6 7 8 9 10 6 N 0.000000 7 N 2.261771 0.000000 8 N 4.457928 6.418222 0.000000 9 N 9.115255 11.204086 7.625533 0.000000 10 C 1.319913 1.359462 5.742028 9.893039 0.000000 11 C 2.203851 1.320520 5.642047 11.270871 2.087299 12 C 2.435459 3.601307 3.344772 9.965508 3.472446 13 C 3.303237 4.372464 2.958040 9.973819 4.272698 14 C 4.627372 5.866880 2.475154 10.039058 5.723422 15 C 5.746285 6.874797 3.182886 10.375900 6.757413 16 C 4.744701 6.429301 1.302488 8.885876 6.003531 17 C 6.063377 8.060135 2.305019 7.760490 7.381704 18 C 5.260801 7.369145 1.379565 6.862799 6.565971 19 C 8.190919 10.337147 6.483252 1.159633 9.054339 20 C 5.624152 7.852636 2.463289 5.388123 6.850413 21 C 6.506465 8.760413 3.726221 4.831181 7.694912 22 C 7.215188 9.470179 4.871036 3.508447 8.295771 23 C 7.143513 9.353405 5.080234 2.595394 8.127423 24 C 6.346314 8.505101 4.247593 3.510254 7.327281 25 C 5.535839 7.715661 2.868380 4.833080 6.648436 26 C 4.006338 4.281071 4.423735 11.317733 4.601451 27 C 4.349998 4.329901 5.192483 11.495800 4.677699 28 C 5.415134 4.865752 6.543663 12.811593 5.494933 29 C 6.108634 5.333184 7.212239 13.893925 6.176193 30 C 5.869887 5.289715 6.683937 13.756227 6.118416 31 C 4.887081 4.783279 5.352588 12.533046 5.380330 32 H 2.098887 2.150938 6.372836 9.604967 1.080693 33 H 3.231949 2.147883 6.119760 12.210176 3.147014 34 H 3.242390 4.981980 1.941061 8.135629 4.357459 35 H 5.105808 6.107472 3.316868 10.932771 6.143374 36 H 6.933608 8.957903 3.347516 7.717316 8.241171 37 H 6.869231 9.080932 4.065225 5.634853 8.084549 38 H 8.032638 10.272512 5.828229 3.489531 9.083378 39 H 6.610953 8.652423 4.887996 3.492840 7.468031 40 H 5.150666 7.212811 2.524505 5.647085 6.233169 41 H 4.138840 4.397016 4.943621 10.696574 4.476487 42 H 7.045546 6.041198 8.287116 14.897117 6.985597 43 H 6.668221 5.972179 7.441584 14.664152 6.893476 44 H 3.259769 3.972871 4.039749 10.880241 4.124393 45 H 2.514117 4.193982 2.734368 9.117791 3.749540 46 H 5.639041 6.896831 3.003238 9.652975 6.632534 47 H 6.652367 7.873213 3.485995 10.573378 7.727654 48 H 6.077764 6.861477 4.185689 11.333302 6.940798 11 12 13 14 15 11 C 0.000000 12 C 2.523790 0.000000 13 C 3.341574 1.553617 0.000000 14 C 4.761313 2.550073 1.564035 0.000000 15 C 5.836564 3.921466 2.559721 1.535480 0.000000 16 C 5.440355 2.967204 2.521468 1.506363 2.487625 17 C 7.216900 4.772965 4.811002 3.917123 4.685145 18 C 6.660234 4.353756 4.258155 3.669382 4.360584 19 C 10.316371 8.894201 8.894680 8.911634 9.277908 20 C 7.360708 5.317635 5.263973 4.932150 5.495770 21 C 8.329636 6.337118 6.494222 6.138187 6.787859 22 C 9.199003 7.409557 7.557034 7.334855 7.902973 23 C 9.201298 7.604618 7.592318 7.529753 7.943132 24 C 8.332799 6.780612 6.574175 6.590343 6.879199 25 C 7.369624 5.594615 5.325938 5.230720 5.568222 26 C 3.217564 2.512092 1.526224 2.538022 3.004604 27 C 3.594340 3.566233 2.532645 3.629412 3.683438 28 C 4.229658 4.701125 3.806251 4.779566 4.687552 29 C 4.541513 5.062655 4.350427 5.133908 5.129479 30 C 4.243617 4.382555 3.848962 4.427855 4.662723 31 C 3.587013 3.107762 2.563081 3.125043 3.627889 32 H 3.130638 4.458697 5.201430 6.632098 7.611610 33 H 1.080524 2.857266 3.530670 4.814823 5.834501 34 H 4.346211 2.647253 1.924663 2.497867 3.087271 35 H 4.881403 2.752549 2.166791 1.092308 2.155057 36 H 8.141607 5.731092 5.870023 4.953881 5.685147 37 H 8.568800 6.484808 6.782010 6.303484 7.067943 38 H 10.027336 8.261944 8.513484 8.264628 8.883907 39 H 8.585160 7.244636 6.919621 7.066032 7.216389 40 H 6.835636 5.128423 4.622409 4.608573 4.788868 41 H 3.891162 3.804694 2.724034 3.871277 3.833814 42 H 5.365165 6.107110 5.433256 6.185821 6.097864 43 H 4.903937 5.065660 4.698159 5.102197 5.376065 44 H 2.740730 1.090565 2.189787 2.811694 4.229975 45 H 3.310518 1.090425 2.180650 2.759334 4.195842 46 H 6.011917 4.217494 2.779057 2.168627 1.091927 47 H 6.795786 4.716827 3.511151 2.172379 1.092464 48 H 5.800184 4.243007 2.824036 2.173745 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431731 0.000000 18 C 2.226557 1.365955 0.000000 19 C 7.735776 6.614336 5.703171 0.000000 20 C 3.596474 2.537607 1.474768 4.228491 0.000000 21 C 4.717109 3.035223 2.503635 3.719987 1.399999 22 C 5.973031 4.411929 3.775584 2.453720 2.420793 23 C 6.316897 5.203226 4.267420 1.435761 2.792731 24 C 5.538025 4.938911 3.764615 2.454501 2.420655 25 C 4.155273 3.756309 2.486673 3.721090 1.399566 26 C 3.866603 6.243140 5.750857 10.267430 6.753580 27 C 4.883239 7.243222 6.559768 10.511034 7.371134 28 C 6.139044 8.536741 7.913770 11.847921 8.752842 29 C 6.585581 8.990636 8.553669 12.890764 9.543909 30 C 5.873334 8.211382 7.955699 12.701830 9.082176 31 C 4.526556 6.845348 6.597981 11.457479 7.748713 32 H 6.796998 7.995499 7.091766 8.861391 7.166327 33 H 5.699400 7.612888 7.191190 11.224963 8.043475 34 H 2.465386 4.208202 3.188363 7.078741 3.782636 35 H 2.119888 4.265950 4.328711 9.791919 5.699120 36 H 3.490279 1.079726 2.208202 6.610738 2.939275 37 H 4.822881 2.753943 2.728913 4.585244 2.160664 38 H 6.860240 5.078137 4.649197 2.674234 3.403879 39 H 6.179631 5.875432 4.633409 2.675613 3.403756 40 H 3.777011 4.022127 2.685686 4.594854 2.150321 41 H 4.905716 7.147579 6.289838 9.754887 6.914321 42 H 7.650986 10.058561 9.631687 13.909982 10.616041 43 H 6.516138 8.768563 8.653610 13.591793 9.855064 44 H 3.359984 5.098059 4.953593 9.792548 6.061694 45 H 2.574976 3.925640 3.505248 8.033392 4.421407 46 H 2.772028 4.808868 4.204732 8.592069 5.104799 47 H 2.698018 4.502223 4.416589 9.465962 5.610553 48 H 3.440259 5.717154 5.413421 10.251436 6.539513 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407763 1.399461 0.000000 24 C 2.788221 2.425583 1.398894 0.000000 25 C 2.413706 2.788628 2.408001 1.386173 0.000000 26 C 8.008993 9.046919 9.005133 7.912345 6.708964 27 C 8.685091 9.589059 9.348524 8.143473 7.066659 28 C 10.068310 10.972637 10.709773 9.484825 8.432103 29 C 10.821605 11.825594 11.689852 10.520573 9.386452 30 C 10.294550 11.398816 11.425466 10.350256 9.126902 31 C 8.937448 10.065906 10.152235 9.127319 7.871830 32 H 7.920319 8.352362 8.079254 7.333658 6.847083 33 H 9.042495 9.998701 10.057906 9.170095 8.124033 34 H 5.100283 5.985660 5.825490 4.716167 3.535909 35 H 6.793249 8.061665 8.386911 7.535461 6.162895 36 H 2.942346 4.261397 5.271740 5.279896 4.280023 37 H 1.084508 2.133701 3.385939 3.872478 3.401231 38 H 2.147360 1.083907 2.156641 3.407119 3.872505 39 H 3.872200 3.407247 2.156108 1.083988 2.147860 40 H 3.394852 3.872184 3.391293 2.142972 1.083573 41 H 8.247067 9.036138 8.663611 7.405860 6.430811 42 H 11.899760 12.892691 12.729129 11.540311 10.427981 43 H 11.020177 12.176602 12.286822 11.258155 10.002125 44 H 6.998712 8.151528 8.473056 7.720563 6.495956 45 H 5.339562 6.428656 6.726400 6.025656 4.851478 46 H 6.463699 7.450368 7.320591 6.160129 4.928895 47 H 6.816371 7.973011 8.115205 7.141713 5.825885 48 H 7.845049 8.947101 8.939458 7.825693 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405893 1.385430 0.000000 29 C 2.824638 2.428641 1.385084 0.000000 30 C 2.442792 2.786067 2.381296 1.390390 0.000000 31 C 1.394798 2.379038 2.720969 2.393793 1.384210 32 H 5.574280 5.511023 6.296380 7.066779 7.117261 33 H 3.037204 3.513742 3.888759 3.882913 3.446225 34 H 3.197225 3.608322 4.992905 5.876617 5.635531 35 H 2.756797 4.038564 4.997200 5.053508 4.097473 36 H 7.296582 8.318262 9.606650 10.029954 9.206088 37 H 8.305464 9.122073 10.490597 11.129258 10.477930 38 H 10.018013 10.604854 11.989191 12.811894 12.339403 39 H 8.140994 8.188039 9.476814 10.605582 10.576679 40 H 5.904660 6.147740 7.491675 8.495168 8.326674 41 H 2.145595 1.081631 2.146358 3.402949 3.867593 42 H 3.907605 3.404259 2.147048 1.083164 2.162605 43 H 3.409818 3.868995 3.377985 2.162603 1.083431 44 H 2.747740 3.986311 4.920931 4.979338 4.051916 45 H 3.461167 4.469750 5.690360 6.120178 5.428751 46 H 3.332398 3.679024 4.773123 5.479339 5.251606 47 H 4.011544 4.744122 5.669343 5.993626 5.429993 48 H 2.669569 3.205977 3.958737 4.274807 3.880852 31 32 33 34 35 31 C 0.000000 32 H 6.419248 0.000000 33 H 2.988380 4.161559 0.000000 34 H 4.435690 4.992974 4.912495 0.000000 35 H 2.821835 7.126042 4.729917 3.499220 0.000000 36 H 7.842566 8.807087 8.543663 5.247858 5.211148 37 H 9.099037 8.376781 9.216681 5.630237 6.805293 38 H 10.992051 9.097071 10.832034 7.006128 8.928827 39 H 9.429763 7.384049 9.447404 5.001602 8.073568 40 H 7.129317 6.497926 7.548533 2.761195 5.623757 41 H 3.366822 5.165439 4.088836 3.167141 4.521319 42 H 3.386801 7.828057 4.645079 6.929779 6.061115 43 H 2.135333 7.911142 3.972626 6.557237 4.569958 44 H 2.816185 5.159446 2.707718 3.629715 2.568560 45 H 4.111764 4.597396 3.801651 2.534823 3.068251 46 H 4.260727 7.379264 6.166222 2.657826 3.061187 47 H 4.436053 8.580345 6.759983 3.902042 2.514651 48 H 3.080775 7.836144 5.637063 3.751506 2.474197 36 37 38 39 40 36 H 0.000000 37 H 2.336861 0.000000 38 H 4.727240 2.458531 0.000000 39 H 6.290397 4.956417 4.301634 0.000000 40 H 4.745891 4.297047 4.956069 2.473171 0.000000 41 H 8.223305 8.795659 10.074229 7.347884 5.467205 42 H 11.093953 12.212359 13.883429 11.584741 9.517070 43 H 9.713997 11.119644 13.085294 11.537155 9.243636 44 H 5.988412 7.000715 8.947921 8.245621 6.077414 45 H 4.831459 5.443041 7.240802 6.601262 4.560322 46 H 5.819939 6.901517 8.477837 6.381163 4.040632 47 H 5.394376 7.007815 8.907669 7.552422 5.154202 48 H 6.715039 8.126545 9.938008 8.087109 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950600 2.519670 0.000000 44 H 4.468619 5.976087 4.532048 0.000000 45 H 4.538890 7.175237 6.084337 1.772640 0.000000 46 H 3.518177 6.439820 6.086396 4.761952 4.406856 47 H 4.912530 6.913786 6.011011 4.912781 4.850512 48 H 3.563127 5.176614 4.579818 4.426543 4.754109 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322716 0.0729751 0.0655141 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408690157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984158808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000047 0.000025 -0.000027 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 7.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3056 802. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3024 2997. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001983 0.000000817 0.000003145 2 9 0.000001043 0.000002864 0.000002288 3 9 -0.000000126 -0.000000773 -0.000000947 4 8 -0.000003783 -0.000006793 0.000011864 5 7 0.000007754 -0.000000869 0.000005955 6 7 0.000000595 -0.000006960 0.000005405 7 7 0.000004643 -0.000000166 -0.000003116 8 7 0.000001710 0.000007105 -0.000012037 9 7 0.000002159 -0.000002756 -0.000000674 10 6 -0.000013896 0.000000797 -0.000003282 11 6 0.000004683 0.000002371 -0.000004371 12 6 0.000005204 -0.000004512 0.000002253 13 6 -0.000005079 0.000005319 -0.000001747 14 6 -0.000000983 0.000002460 0.000002209 15 6 -0.000002933 0.000001058 0.000001282 16 6 0.000007838 -0.000008683 0.000003838 17 6 -0.000004526 0.000000126 0.000005846 18 6 -0.000001576 0.000002780 -0.000003980 19 6 -0.000005633 0.000000341 -0.000003613 20 6 0.000000881 -0.000000213 -0.000002933 21 6 0.000000161 0.000000742 0.000001237 22 6 0.000000244 -0.000003298 0.000000508 23 6 0.000001757 -0.000003692 -0.000001465 24 6 -0.000000561 -0.000003110 0.000001637 25 6 -0.000002789 0.000000408 -0.000003169 26 6 0.000000917 0.000001290 0.000000149 27 6 -0.000003129 0.000001513 0.000001730 28 6 -0.000002253 0.000002796 -0.000001171 29 6 0.000000822 0.000000058 0.000000126 30 6 -0.000000923 0.000000048 0.000001840 31 6 0.000000922 -0.000001997 -0.000001179 32 1 0.000000259 -0.000002174 -0.000000340 33 1 0.000000720 0.000003301 0.000000974 34 1 0.000003131 0.000001680 -0.000003577 35 1 0.000001315 0.000000167 0.000000291 36 1 -0.000000368 0.000000145 0.000001855 37 1 0.000000607 -0.000000711 -0.000000344 38 1 0.000000581 -0.000001288 -0.000001828 39 1 -0.000001182 -0.000001100 -0.000001665 40 1 -0.000001245 -0.000000106 -0.000000877 41 1 -0.000000651 0.000000852 -0.000000762 42 1 -0.000000160 0.000002000 0.000000751 43 1 0.000000262 0.000002467 0.000001093 44 1 0.000002506 0.000001459 0.000000354 45 1 0.000001808 0.000000136 -0.000004114 46 1 -0.000001128 0.000000425 -0.000000598 47 1 -0.000000451 0.000002080 0.000000371 48 1 -0.000001131 0.000001596 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013896 RMS 0.000003271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012837 RMS 0.000002459 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= 3.44D-09 DEPred=-2.73D-11 R=-1.26D+02 Trust test=-1.26D+02 RLast= 5.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00207 0.00342 0.00464 0.00546 Eigenvalues --- 0.00664 0.00737 0.00837 0.01137 0.01293 Eigenvalues --- 0.01524 0.01795 0.01799 0.01821 0.01955 Eigenvalues --- 0.01987 0.02067 0.02102 0.02128 0.02169 Eigenvalues --- 0.02180 0.02225 0.02244 0.02317 0.02343 Eigenvalues --- 0.02416 0.02464 0.02564 0.02847 0.02923 Eigenvalues --- 0.03055 0.03274 0.04050 0.04486 0.04589 Eigenvalues --- 0.04933 0.05070 0.05133 0.05330 0.05546 Eigenvalues --- 0.05633 0.05770 0.05980 0.06251 0.07008 Eigenvalues --- 0.07496 0.07569 0.08503 0.09043 0.10602 Eigenvalues --- 0.11722 0.12134 0.13035 0.13656 0.14289 Eigenvalues --- 0.14439 0.14835 0.15019 0.15486 0.15738 Eigenvalues --- 0.15760 0.15915 0.15924 0.16274 0.16567 Eigenvalues --- 0.16753 0.18013 0.18802 0.19394 0.19643 Eigenvalues --- 0.20399 0.21254 0.21673 0.22032 0.22190 Eigenvalues --- 0.22669 0.22972 0.23515 0.23607 0.24191 Eigenvalues --- 0.24626 0.24903 0.25236 0.26680 0.27091 Eigenvalues --- 0.27930 0.28686 0.29447 0.30141 0.31255 Eigenvalues --- 0.31551 0.32249 0.32672 0.33382 0.34057 Eigenvalues --- 0.34408 0.34500 0.34597 0.34929 0.35016 Eigenvalues --- 0.35061 0.35357 0.35500 0.35573 0.35662 Eigenvalues --- 0.35754 0.36102 0.36249 0.36400 0.36459 Eigenvalues --- 0.37106 0.37309 0.37897 0.38945 0.40571 Eigenvalues --- 0.40926 0.42283 0.43202 0.43462 0.44345 Eigenvalues --- 0.45083 0.45628 0.45951 0.47045 0.47674 Eigenvalues --- 0.48166 0.48672 0.49366 0.49845 0.51357 Eigenvalues --- 0.51794 0.53185 0.53846 0.54773 0.59682 Eigenvalues --- 0.62062 0.65050 1.26431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-2.59485560D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00642 0.47077 0.07048 0.04776 0.40456 Iteration 1 RMS(Cart)= 0.00015025 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 3.27707 0.00000 0.00001 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65187 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55520 -0.00001 -0.00001 0.00000 -0.00001 2.55519 R8 2.54157 0.00001 0.00001 0.00000 0.00001 2.54158 R9 2.73369 0.00000 -0.00001 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46135 -0.00001 -0.00002 0.00000 -0.00002 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93591 0.00000 -0.00002 0.00000 -0.00002 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06060 0.00000 -0.00001 0.00000 -0.00001 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 -0.00001 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 -0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71320 0.00000 -0.00001 0.00000 -0.00001 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 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3.13608 0.00000 -0.00001 0.00000 -0.00001 3.13606 D105 -0.02361 0.00000 0.00002 0.00000 0.00002 -0.02360 D106 3.10731 0.00000 -0.00002 0.00000 -0.00003 3.10728 D107 -3.13281 0.00000 0.00003 0.00000 0.00003 -3.13277 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00189 D109 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00512 0.00000 0.00002 0.00000 0.00002 0.00514 D112 -3.13460 0.00000 0.00002 0.00000 0.00002 -3.13458 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00009 0.00000 -0.00003 0.00000 -0.00003 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13961 0.00000 -0.00003 0.00000 -0.00003 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14124 0.00000 -0.00002 0.00000 -0.00002 3.14122 D119 -3.14012 0.00000 0.00002 0.00000 0.00002 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13206 0.00000 -0.00003 0.00000 -0.00003 3.13203 D122 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13977 0.00000 0.00003 0.00000 0.00003 -3.13974 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001042 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-3.273919D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925968 6.672887 2 9 0 -2.016732 10.808378 2.836417 3 9 0 2.401844 9.484270 -0.008818 4 8 0 1.073550 8.395180 4.459980 5 7 0 1.118795 11.162732 5.088443 6 7 0 2.141134 10.899711 5.933397 7 7 0 2.716607 12.529647 4.474698 8 7 0 -0.509359 7.358204 6.484855 9 7 0 3.786665 4.284828 11.984565 10 6 0 3.070457 11.743906 5.526139 11 6 0 1.482697 12.129614 4.227286 12 6 0 -0.105873 10.394593 5.141453 13 6 0 -0.065421 9.168561 4.188089 14 6 0 -1.363905 8.315536 4.368355 15 6 0 -1.368308 7.099392 3.430983 16 6 0 -1.496639 7.856806 5.797015 17 6 0 -2.208038 7.236949 8.038231 18 6 0 -0.889383 7.009069 7.764265 19 6 0 2.996913 4.748036 11.272889 20 6 0 0.111149 6.432783 8.681740 21 6 0 -0.107144 6.404059 10.064319 22 6 0 0.833382 5.849633 10.917484 23 6 0 2.017876 5.320598 10.392517 24 6 0 2.251792 5.352502 9.013690 25 6 0 1.302023 5.905733 8.169086 26 6 0 0.056819 9.654378 2.746426 27 6 0 1.182317 9.332436 1.990228 28 6 0 1.304654 9.809495 0.695287 29 6 0 0.340835 10.608771 0.103120 30 6 0 -0.787647 10.936448 0.846318 31 6 0 -0.908125 10.458266 2.139708 32 1 0 4.035977 11.799278 6.008427 33 1 0 0.825707 12.505574 3.456214 34 1 0 0.919316 7.960265 5.317111 35 1 0 -2.220490 8.950639 4.131628 36 1 0 -2.756229 7.023442 8.943612 37 1 0 -1.010037 6.833144 10.484828 38 1 0 0.659247 5.832734 11.987177 39 1 0 3.170998 4.943584 8.610112 40 1 0 1.477338 5.927298 7.100008 41 1 0 1.958709 8.715602 2.422266 42 1 0 0.471861 10.964792 -0.911437 43 1 0 -1.573587 11.558399 0.434860 44 1 0 -0.944853 11.045772 4.893645 45 1 0 -0.215944 10.058795 6.173023 46 1 0 -0.485704 6.482546 3.612141 47 1 0 -2.261907 6.493571 3.598125 48 1 0 -1.360941 7.421088 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652290 4.243740 4.787550 0.000000 5 N 5.466600 3.876689 5.517746 2.838372 0.000000 6 N 5.978004 5.185314 6.114030 3.095702 1.352148 7 N 7.655801 5.296342 5.429117 4.449008 2.190467 8 N 2.553428 5.242803 7.427183 2.771468 4.367526 9 N 9.349800 12.646135 13.145081 8.993073 10.098494 10 C 7.255486 5.830036 6.015709 4.042067 2.082865 11 C 6.608503 3.990763 5.078115 3.763980 1.344945 12 C 4.094838 3.022548 5.800227 2.419317 1.446603 13 C 4.035056 2.885071 4.878637 1.403317 2.487915 14 C 2.848249 2.997879 5.891218 2.440476 3.845627 15 C 3.718701 3.811896 5.633287 2.949673 5.044164 16 C 1.734157 4.212768 7.180147 2.946757 4.274543 17 C 1.718465 6.312732 9.542352 4.991413 5.931344 18 C 2.540034 6.323714 8.796569 4.085671 5.333453 19 C 8.192887 11.534229 12.250018 7.963461 9.106208 20 C 3.986614 7.605361 9.491294 4.753996 6.024911 21 C 4.705209 8.676816 10.828242 6.063598 6.993371 22 C 6.079427 9.900301 11.621305 6.945275 7.892288 23 C 6.761655 10.172927 11.210324 6.748319 7.941793 24 C 6.292603 9.281465 9.924701 5.602002 7.102818 25 C 4.975588 7.967900 8.994090 4.472921 6.095899 26 C 5.262916 2.374748 3.622078 2.357029 2.981269 27 C 6.428710 3.623308 2.346590 2.643853 3.599022 28 C 7.598585 4.076004 1.343637 4.028227 4.600610 29 C 7.839988 3.615090 2.350487 4.941567 5.075977 30 C 6.918813 2.342551 3.607344 4.793813 4.656324 31 C 5.594975 1.355356 4.064570 3.683343 3.646877 32 H 8.051896 6.904985 6.651081 4.770906 3.124341 33 H 6.774421 3.368097 4.859931 4.238433 2.133846 34 H 4.139537 4.783929 5.734632 0.973454 3.216811 35 H 2.846541 2.273826 6.228485 3.356642 4.118213 36 H 2.454835 7.222910 10.621082 6.054075 6.856519 37 H 4.433099 8.678371 11.348393 6.563542 7.238663 38 H 6.778872 10.754269 12.659947 7.962190 8.729982 39 H 7.115262 9.728510 9.772174 5.791062 7.435824 40 H 4.914253 7.362859 8.002636 3.636377 5.620028 41 H 6.572547 4.511692 2.587931 2.244651 3.715158 42 H 8.874291 4.501552 2.594514 5.984735 6.037903 43 H 7.356543 2.554679 4.505875 5.763235 5.390855 44 H 4.133846 2.331838 6.137819 3.359710 2.076119 45 H 3.536090 3.864926 6.737807 2.713840 2.043653 46 H 4.210928 4.653883 5.519024 2.609267 5.163142 47 H 3.469668 4.388379 6.610967 3.934994 5.954096 48 H 4.613224 3.479314 4.914878 3.342476 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457745 6.418054 0.000000 9 N 9.114882 11.203578 7.625501 0.000000 10 C 1.319911 1.359459 5.741829 9.892525 0.000000 11 C 2.203864 1.320520 5.641920 11.270506 2.087289 12 C 2.435439 3.601308 3.344725 9.965403 3.472421 13 C 3.303311 4.372497 2.957973 9.973687 4.272764 14 C 4.627377 5.866909 2.475138 10.039006 5.723439 15 C 5.746363 6.874849 3.182909 10.375898 6.757502 16 C 4.744604 6.429263 1.302479 8.885837 6.003440 17 C 6.063123 8.059998 2.305037 7.760478 7.381449 18 C 5.260534 7.368936 1.379567 6.862786 6.565686 19 C 8.190582 10.336704 6.483223 1.159634 9.053879 20 C 5.623850 7.852349 2.463278 5.388114 6.850063 21 C 6.506164 8.760153 3.726223 4.831173 7.694556 22 C 7.214890 9.469880 4.871031 3.508440 8.295394 23 C 7.143210 9.353032 5.080214 2.595390 8.127019 24 C 6.346021 8.504700 4.247564 3.510250 7.326887 25 C 5.535543 7.715297 2.868347 4.833079 6.648067 26 C 4.006496 4.281188 4.423666 11.317554 4.601624 27 C 4.350203 4.329988 5.192402 11.495553 4.677920 28 C 5.415355 4.865880 6.543590 12.811328 5.495193 29 C 6.108834 5.333363 7.212181 13.893694 6.176448 30 C 5.870050 5.289917 6.683889 13.756050 6.118634 31 C 4.887221 4.783459 5.352541 12.532900 5.380512 32 H 2.098875 2.150930 6.372613 9.604340 1.080692 33 H 3.231962 2.147881 6.119680 12.209861 3.147004 34 H 3.242374 4.981884 1.940931 8.135445 4.357412 35 H 5.105783 6.107530 3.316850 10.932717 6.143381 36 H 6.933327 8.957758 3.347533 7.717309 8.240884 37 H 6.868943 9.080733 4.065237 5.634844 8.084220 38 H 8.032341 10.272231 5.828228 3.489521 9.083000 39 H 6.610663 8.651964 4.887957 3.492841 7.467621 40 H 5.150389 7.212424 2.524454 5.647087 6.232818 41 H 4.139040 4.397025 4.943533 10.696296 4.476677 42 H 7.045741 6.041367 8.287062 14.896869 6.985851 43 H 6.668354 5.972385 7.441550 14.663997 6.893671 44 H 3.259714 3.972870 4.039772 10.880200 4.124338 45 H 2.514037 4.193957 2.734323 9.117763 3.749466 46 H 5.639137 6.896829 3.003302 9.653009 6.632616 47 H 6.652393 7.873258 3.486004 10.573369 7.727701 48 H 6.077918 6.861600 4.185712 11.333313 6.940979 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341563 1.553606 0.000000 14 C 4.761327 2.550059 1.564036 0.000000 15 C 5.836563 3.921454 2.559724 1.535478 0.000000 16 C 5.440348 2.967213 2.521454 1.506360 2.487619 17 C 7.216856 4.772959 4.810980 3.917130 4.685168 18 C 6.660103 4.353712 4.258093 3.669365 4.360603 19 C 10.316058 8.894121 8.894567 8.911587 9.277904 20 C 7.360516 5.317581 5.263892 4.932124 5.495781 21 C 8.329498 6.337111 6.494174 6.138176 6.787869 22 C 9.198833 7.409548 7.556976 7.334838 7.902976 23 C 9.201043 7.604565 7.592224 7.529717 7.943129 24 C 8.332492 6.780523 6.574056 6.590294 6.879198 25 C 7.369337 5.594515 5.325814 5.230668 5.568223 26 C 3.217587 2.512079 1.526222 2.538032 3.004590 27 C 3.594282 3.566207 2.532647 3.629438 3.683470 28 C 4.229619 4.701098 3.806254 4.779597 4.687582 29 C 4.541538 5.062631 4.350428 5.133935 5.129483 30 C 4.243708 4.382535 3.848957 4.427865 4.662688 31 C 3.587118 3.107754 2.563075 3.125042 3.627836 32 H 3.130626 4.458666 5.201515 6.632120 7.611730 33 H 1.080525 2.857291 3.530638 4.814854 5.834479 34 H 4.346100 2.647229 1.924676 2.497890 3.087362 35 H 4.881457 2.752518 2.166795 1.092306 2.155048 36 H 8.141573 5.731095 5.870007 4.953893 5.685171 37 H 8.568731 6.484835 6.781991 6.303488 7.067954 38 H 10.027196 8.261955 8.513439 8.264618 8.883909 39 H 8.584786 7.244513 6.919474 7.065968 7.216382 40 H 6.835297 5.128277 4.622247 4.608501 4.788867 41 H 3.891036 3.804667 2.724043 3.871315 3.833887 42 H 5.365173 6.107077 5.433258 6.185854 6.097881 43 H 4.904045 5.065635 4.698151 5.102206 5.376025 44 H 2.740757 1.090564 2.189778 2.811711 4.229966 45 H 3.310523 1.090418 2.180627 2.759274 4.195806 46 H 6.011854 4.217485 2.779035 2.168629 1.091928 47 H 6.795799 4.716812 3.511151 2.172376 1.092462 48 H 5.800218 4.242996 2.824066 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735739 6.614319 5.703157 0.000000 20 C 3.596452 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035209 2.503634 3.719976 1.400000 22 C 5.973019 4.411913 3.775579 2.453710 2.420792 23 C 6.316867 5.203211 4.267411 1.435756 2.792726 24 C 5.537985 4.938901 3.764605 2.454499 2.420651 25 C 4.155228 3.756300 2.486662 3.721089 1.399563 26 C 3.866599 6.243136 5.750797 10.267274 6.753487 27 C 4.883228 7.243199 6.559687 10.510817 7.371007 28 C 6.139044 8.536735 7.913700 11.847691 8.752719 29 C 6.585595 8.990659 8.553622 12.890567 9.543813 30 C 5.873352 8.211420 7.955668 12.701681 9.082107 31 C 4.526569 6.845380 6.597951 11.457357 7.748653 32 H 6.796883 7.995166 7.091421 8.860826 7.165902 33 H 5.699446 7.612943 7.191134 11.224702 8.043352 34 H 2.465330 4.208090 3.188217 7.078567 3.782468 35 H 2.119892 4.265963 4.328694 9.791872 5.699093 36 H 3.490292 1.079728 2.208207 6.610722 2.939270 37 H 4.822889 2.753925 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403877 39 H 6.179580 5.875423 4.633397 2.675617 3.403751 40 H 3.776947 4.022119 2.685672 4.594856 2.150317 41 H 4.905700 7.147536 6.289741 9.754639 6.914171 42 H 7.651006 10.058590 9.631643 13.909771 10.615944 43 H 6.516166 8.768621 8.653596 13.591666 9.855015 44 H 3.360067 5.098156 4.953636 9.792535 6.061722 45 H 2.574941 3.925591 3.505197 8.033383 4.421382 46 H 2.772049 4.808933 4.204797 8.592101 5.104855 47 H 2.697991 4.502228 4.416592 9.465943 5.610546 48 H 3.440249 5.717167 5.413437 10.251445 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788631 2.408002 1.386175 0.000000 26 C 8.008934 9.046841 9.005004 7.912183 6.708809 27 C 8.684991 9.588930 9.348341 8.143260 7.066465 28 C 10.068214 10.972508 10.709583 9.484603 8.431907 29 C 10.821543 11.825501 11.689694 10.520380 9.386281 30 C 10.294522 11.398763 11.425351 10.350102 9.126760 31 C 8.937428 10.065868 10.152141 9.127186 7.871703 32 H 7.919855 8.351870 8.078755 7.333202 6.846666 33 H 9.042442 9.998608 10.057706 9.169826 8.123789 34 H 5.100136 5.985510 5.825326 4.715996 3.535722 35 H 6.793241 8.061651 8.386875 7.535411 6.162842 36 H 2.942324 4.261374 5.271725 5.279889 4.280020 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407117 3.872506 39 H 3.872198 3.407248 2.156108 1.083987 2.147859 40 H 3.394852 3.872187 3.391295 2.142976 1.083572 41 H 8.246937 9.035977 8.663398 7.405621 6.430595 42 H 11.899696 12.892592 12.728962 11.540109 10.427807 43 H 11.020171 12.176573 12.286729 11.258020 10.002001 44 H 6.998795 8.151602 8.473073 7.720533 6.495920 45 H 5.339581 6.428690 6.726410 6.025638 4.851435 46 H 6.463751 7.450410 7.320624 6.160164 4.928939 47 H 6.816354 7.972985 8.115181 7.141698 5.825876 48 H 7.845062 8.947112 8.939467 7.825706 6.543566 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574490 5.511316 6.296731 7.067109 7.117527 33 H 3.037154 3.513558 3.888566 3.882809 3.446248 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756840 4.038621 4.997270 5.053580 4.097528 36 H 7.296586 8.318242 9.606650 10.029990 9.206144 37 H 8.305445 9.122013 10.490547 11.129245 10.477950 38 H 10.017951 10.604740 11.989077 12.811820 12.339373 39 H 8.140792 8.187780 9.476539 10.605333 10.576473 40 H 5.904463 6.147509 7.491444 8.494956 8.326487 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747703 3.986252 4.920861 4.979267 4.051854 45 H 3.461143 4.469732 5.690339 6.120147 5.428711 46 H 3.332314 3.678964 4.773051 5.479246 5.251494 47 H 4.011556 4.744172 5.669407 5.993680 5.430012 48 H 2.669587 3.206084 3.958832 4.274839 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419458 0.000000 33 H 2.988450 4.161547 0.000000 34 H 4.435700 4.992946 4.912386 0.000000 35 H 2.821876 7.126043 4.730017 3.499227 0.000000 36 H 7.842614 8.806701 8.543744 5.247740 5.211170 37 H 9.099062 8.376331 9.216715 5.630107 6.805302 38 H 10.992035 9.096560 10.831982 7.005983 8.928822 39 H 9.429585 7.383596 9.447049 5.001428 8.073502 40 H 7.129143 6.497564 7.548217 2.760990 5.623682 41 H 3.366817 5.165718 4.088597 3.167176 4.521379 42 H 3.386801 7.828397 4.644953 6.929806 6.061194 43 H 2.135332 7.911377 3.972699 6.557249 4.570010 44 H 2.816146 5.159378 2.707788 3.629711 2.568560 45 H 4.111729 4.597304 3.801685 2.534803 3.068143 46 H 4.260616 7.379392 6.166116 2.657943 3.061181 47 H 4.436046 8.580409 6.760005 3.902087 2.514661 48 H 3.080703 7.836375 5.637046 3.751646 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727214 2.458532 0.000000 39 H 6.290393 4.956415 4.301633 0.000000 40 H 4.745892 4.297045 4.956070 2.473174 0.000000 41 H 8.223260 8.795568 10.074078 7.347598 5.466959 42 H 11.093998 12.212346 13.883349 11.584480 9.516858 43 H 9.714079 11.119689 13.085290 11.536967 9.243465 44 H 5.988526 7.000844 8.948022 8.245547 6.077321 45 H 4.831416 5.443076 7.240852 6.601224 4.560239 46 H 5.820003 6.901570 8.477877 6.381190 4.040675 47 H 5.394381 7.007793 8.907639 7.552411 5.154202 48 H 6.715050 8.126556 9.938017 8.087120 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976004 4.531982 0.000000 45 H 4.538883 7.175199 6.084285 1.772636 0.000000 46 H 3.518167 6.439738 6.086287 4.761943 4.406864 47 H 4.912603 6.913859 6.011032 4.912793 4.850452 48 H 3.563295 5.176659 4.579746 4.426499 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322653 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504758355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080226331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000043 -0.000024 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3114 743. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3288 3003. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 0.000001122 0.000000808 2 9 0.000000295 0.000001460 0.000000991 3 9 -0.000000952 0.000000217 -0.000000328 4 8 -0.000000536 -0.000000015 -0.000000328 5 7 0.000000846 -0.000000490 0.000000695 6 7 0.000001134 -0.000000871 -0.000000287 7 7 0.000001732 -0.000000837 0.000000643 8 7 -0.000000202 0.000000167 -0.000000341 9 7 -0.000000335 -0.000002717 -0.000001918 10 6 0.000001256 -0.000001187 -0.000000205 11 6 0.000001078 -0.000000156 0.000000187 12 6 0.000000733 0.000000314 0.000000516 13 6 0.000000038 0.000000364 0.000000009 14 6 0.000000014 0.000000852 0.000000434 15 6 -0.000001078 0.000000914 0.000000110 16 6 -0.000000176 0.000000781 0.000000450 17 6 -0.000000081 0.000000422 0.000000362 18 6 -0.000000203 0.000000186 0.000000064 19 6 -0.000000212 -0.000002301 -0.000001111 20 6 -0.000000124 -0.000000585 -0.000000296 21 6 0.000000309 -0.000000816 -0.000000150 22 6 0.000000331 -0.000001322 -0.000000936 23 6 -0.000000009 -0.000001768 -0.000001132 24 6 -0.000000652 -0.000001471 -0.000000936 25 6 -0.000000363 -0.000001023 -0.000000720 26 6 -0.000000005 0.000000900 0.000000102 27 6 -0.000000653 0.000000408 0.000000133 28 6 -0.000000573 0.000000506 -0.000000015 29 6 -0.000000375 0.000001075 0.000000486 30 6 -0.000000183 0.000001352 0.000000777 31 6 0.000000313 0.000001216 0.000000789 32 1 0.000001507 -0.000001729 -0.000000203 33 1 0.000001083 0.000000159 0.000000613 34 1 -0.000000180 -0.000000433 -0.000000050 35 1 -0.000000120 0.000001479 0.000000728 36 1 0.000000103 0.000000621 0.000000490 37 1 0.000000395 -0.000000362 -0.000000007 38 1 0.000000389 -0.000001395 -0.000000638 39 1 -0.000000809 -0.000001816 -0.000001479 40 1 -0.000000679 -0.000000766 -0.000000977 41 1 -0.000000713 -0.000000039 -0.000000429 42 1 -0.000000522 0.000001199 0.000000351 43 1 0.000000063 0.000001843 0.000001002 44 1 0.000000963 0.000000758 0.000000806 45 1 0.000000845 0.000000117 0.000000622 46 1 -0.000001452 0.000000877 -0.000000103 47 1 -0.000001351 0.000001453 0.000000232 48 1 -0.000001192 0.000001339 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002717 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000436 RMS 0.000000103 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -3.39D-09 DEPred=-3.27D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00001 0.00054 0.00238 0.00511 0.00752 Eigenvalues --- 0.00811 0.01008 0.01048 0.01186 0.01432 Eigenvalues --- 0.01660 0.01679 0.01802 0.01893 0.01926 Eigenvalues --- 0.01959 0.02042 0.02087 0.02089 0.02162 Eigenvalues --- 0.02202 0.02214 0.02235 0.02282 0.02350 Eigenvalues --- 0.02429 0.02517 0.02649 0.02816 0.02901 Eigenvalues --- 0.02983 0.03367 0.04258 0.04364 0.04734 Eigenvalues --- 0.04828 0.05072 0.05367 0.05495 0.05575 Eigenvalues --- 0.05793 0.05893 0.06278 0.07013 0.07251 Eigenvalues --- 0.08135 0.08335 0.08625 0.08900 0.10762 Eigenvalues --- 0.11732 0.12489 0.13427 0.13714 0.14082 Eigenvalues --- 0.14647 0.14780 0.15091 0.15525 0.15665 Eigenvalues --- 0.15760 0.15879 0.16009 0.16226 0.16880 Eigenvalues --- 0.17077 0.17386 0.18661 0.19322 0.19943 Eigenvalues --- 0.20519 0.21214 0.21628 0.21993 0.22331 Eigenvalues --- 0.22645 0.23169 0.23344 0.23715 0.24436 Eigenvalues --- 0.24833 0.24959 0.25820 0.26494 0.27624 Eigenvalues --- 0.27913 0.28777 0.29655 0.30329 0.31278 Eigenvalues --- 0.31877 0.32173 0.32656 0.33255 0.33922 Eigenvalues --- 0.34330 0.34508 0.34805 0.34878 0.35074 Eigenvalues --- 0.35194 0.35274 0.35410 0.35572 0.35641 Eigenvalues --- 0.35734 0.35820 0.35996 0.36651 0.36796 Eigenvalues --- 0.37250 0.37520 0.38427 0.38902 0.39944 Eigenvalues --- 0.40543 0.41326 0.43380 0.43627 0.44781 Eigenvalues --- 0.45239 0.46041 0.46157 0.47138 0.47398 Eigenvalues --- 0.48204 0.48560 0.49573 0.49809 0.50658 Eigenvalues --- 0.51748 0.52921 0.53579 0.55552 0.59419 Eigenvalues --- 0.63134 0.64154 1.26672 Eigenvalue 1 is 9.30D-06 Eigenvector: D74 D73 D76 D75 D66 1 0.31449 0.30126 0.29833 0.28509 -0.24423 D68 D18 D19 D64 D17 1 -0.22545 0.22247 0.20728 -0.20551 0.19141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-5.68924348D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.14240 0.00307 1.00303 0.07271 0.06359 Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00001 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 -0.00001 -0.00001 1.90275 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 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0.00001 2.04158 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13257 0.00000 0.00000 0.00001 0.00001 -2.13256 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00484 0.00000 0.00001 -0.00001 0.00000 1.00485 D55 3.10197 0.00000 0.00001 -0.00001 0.00000 3.10197 D56 -1.08960 0.00000 0.00001 -0.00001 0.00000 -1.08961 D57 -1.13365 0.00000 0.00001 0.00000 0.00001 -1.13364 D58 0.96347 0.00000 0.00001 0.00000 0.00001 0.96348 D59 3.05509 0.00000 0.00001 0.00000 0.00001 3.05509 D60 3.08272 0.00000 0.00001 -0.00001 0.00000 3.08272 D61 -1.10335 0.00000 0.00001 -0.00001 0.00000 -1.10334 D62 0.98827 0.00000 0.00001 -0.00001 0.00000 0.98827 D63 2.36778 0.00000 0.00001 -0.00003 -0.00002 2.36776 D64 -0.78838 0.00000 0.00000 -0.00004 -0.00004 -0.78841 D65 -1.76713 0.00000 0.00001 -0.00004 -0.00003 -1.76716 D66 1.35989 0.00000 0.00000 -0.00005 -0.00004 1.35985 D67 0.30780 0.00000 0.00001 -0.00003 -0.00002 0.30777 D68 -2.84836 0.00000 0.00000 -0.00004 -0.00004 -2.84840 D69 -0.01460 0.00000 0.00000 -0.00001 -0.00001 -0.01460 D70 3.13829 0.00000 0.00000 0.00000 -0.00001 3.13828 D71 3.10361 0.00000 0.00000 0.00001 0.00001 3.10361 D72 -0.02670 0.00000 0.00000 0.00001 0.00001 -0.02669 D73 2.83210 0.00000 0.00000 0.00006 0.00005 2.83216 D74 -0.30781 0.00000 0.00000 0.00006 0.00006 -0.30775 D75 -0.32129 0.00000 0.00000 0.00005 0.00005 -0.32124 D76 2.82198 0.00000 0.00000 0.00006 0.00005 2.82203 D77 3.13136 0.00000 0.00000 0.00000 0.00001 3.13137 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 -0.00001 -0.00001 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13889 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00712 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00001 0.00001 3.14071 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 -0.00001 -0.00001 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 -0.00001 -3.13577 D99 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D101 -3.10864 0.00000 0.00000 -0.00002 -0.00002 -3.10866 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02360 0.00000 0.00000 0.00001 0.00002 -0.02358 D106 3.10728 0.00000 0.00001 0.00002 0.00002 3.10730 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13459 D113 -3.14077 0.00000 0.00000 0.00000 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00000 0.00001 3.13959 D117 0.00054 0.00000 0.00000 -0.00001 0.00000 0.00053 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.111661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991740 7.926030 6.672893 2 9 0 -2.016713 10.808392 2.836434 3 9 0 2.401816 9.484222 -0.008845 4 8 0 1.073555 8.395175 4.459982 5 7 0 1.118803 11.162733 5.088447 6 7 0 2.141146 10.899706 5.933388 7 7 0 2.716592 12.529687 4.474733 8 7 0 -0.509361 7.358197 6.484848 9 7 0 3.786675 4.284819 11.984540 10 6 0 3.070458 11.743924 5.526152 11 6 0 1.482686 12.129645 4.227313 12 6 0 -0.105866 10.394594 5.141455 13 6 0 -0.065410 9.168562 4.188089 14 6 0 -1.363895 8.315543 4.368351 15 6 0 -1.368287 7.099385 3.430999 16 6 0 -1.496632 7.856828 5.797015 17 6 0 -2.208033 7.236995 8.038237 18 6 0 -0.889384 7.009083 7.764264 19 6 0 2.996909 4.748025 11.272880 20 6 0 0.111141 6.432782 8.681739 21 6 0 -0.107167 6.404018 10.064315 22 6 0 0.833357 5.849584 10.917476 23 6 0 2.017866 5.320582 10.392510 24 6 0 2.251797 5.352523 9.013686 25 6 0 1.302028 5.905762 8.169085 26 6 0 0.056831 9.654379 2.746426 27 6 0 1.182318 9.332428 1.990219 28 6 0 1.304640 9.809469 0.695271 29 6 0 0.340816 10.608738 0.103104 30 6 0 -0.787654 10.936432 0.846314 31 6 0 -0.908117 10.458267 2.139713 32 1 0 4.035979 11.799294 6.008437 33 1 0 0.825684 12.505611 3.456253 34 1 0 0.919311 7.960239 5.317099 35 1 0 -2.220477 8.950643 4.131607 36 1 0 -2.756225 7.023517 8.943623 37 1 0 -1.010069 6.833080 10.484824 38 1 0 0.659211 5.832655 11.987166 39 1 0 3.171016 4.943637 8.610108 40 1 0 1.477357 5.927361 7.100011 41 1 0 1.958712 8.715593 2.422249 42 1 0 0.471826 10.964741 -0.911461 43 1 0 -1.573597 11.558381 0.434855 44 1 0 -0.944840 11.045776 4.893638 45 1 0 -0.215945 10.058795 6.173022 46 1 0 -0.485687 6.482540 3.612176 47 1 0 -2.261888 6.493569 3.598140 48 1 0 -1.360908 7.421066 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896643 0.000000 3 F 8.727201 5.419634 0.000000 4 O 4.652279 4.243734 4.787558 0.000000 5 N 5.466560 3.876671 5.517781 2.838379 0.000000 6 N 5.977971 5.185293 6.114056 3.095699 1.352145 7 N 7.655758 5.296325 5.429218 4.449042 2.190466 8 N 2.553429 5.242793 7.427179 2.771468 4.367534 9 N 9.349808 12.646112 13.145072 8.993054 10.098483 10 C 7.255451 5.830018 6.015773 4.042085 2.082865 11 C 6.608458 3.990745 5.078199 3.764012 1.344946 12 C 4.094799 3.022530 5.800244 2.419321 1.446603 13 C 4.035040 2.885064 4.878637 1.403315 2.487915 14 C 2.848248 2.997872 5.891199 2.440471 3.845623 15 C 3.718712 3.811915 5.633262 2.949656 5.044160 16 C 1.734156 4.212749 7.180134 2.946751 4.274527 17 C 1.718467 6.312704 9.542341 4.991404 5.931317 18 C 2.540036 6.323696 8.796564 4.085666 5.333444 19 C 8.192893 11.534213 12.250021 7.963452 9.106205 20 C 3.986617 7.605348 9.491297 4.753994 6.024913 21 C 4.705212 8.676816 10.828259 6.063610 6.993400 22 C 6.079430 9.900299 11.621323 6.945284 7.892314 23 C 6.761660 10.172913 11.210330 6.748313 7.941796 24 C 6.292609 9.281440 9.924692 5.601983 7.102797 25 C 4.975592 7.967873 8.994079 4.472899 6.095872 26 C 5.262900 2.374749 3.622075 2.357031 2.981271 27 C 6.428698 3.623306 2.346588 2.643861 3.599037 28 C 7.598565 4.076004 1.343637 4.028234 4.600636 29 C 7.839960 3.615093 2.350487 4.941573 5.076003 30 C 6.918781 2.342553 3.607344 4.793817 4.656337 31 C 5.594947 1.355357 4.064569 3.683343 3.646876 32 H 8.051864 6.904967 6.651145 4.770921 3.124341 33 H 6.774368 3.368078 4.860030 4.238466 2.133845 34 H 4.139525 4.783922 5.734634 0.973453 3.216838 35 H 2.846544 2.273812 6.228454 3.356638 4.118212 36 H 2.454834 7.222875 10.621071 6.054065 6.856482 37 H 4.433100 8.678382 11.348419 6.563563 7.238708 38 H 6.778876 10.754275 12.659973 7.962205 8.730023 39 H 7.115267 9.728474 9.772151 5.791028 7.435781 40 H 4.914258 7.362817 8.002607 3.636333 5.619971 41 H 6.572546 4.511692 2.587924 2.244666 3.715179 42 H 8.874259 4.501553 2.594516 5.984742 6.037936 43 H 7.356509 2.554685 4.505875 5.763239 5.390868 44 H 4.133807 2.331813 6.137826 3.359711 2.076115 45 H 3.536043 3.864904 6.737825 2.713843 2.043657 46 H 4.210933 4.653903 5.519018 2.609250 5.163136 47 H 3.469688 4.388394 6.610937 3.934979 5.954090 48 H 4.613236 3.479351 4.914838 3.342455 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457756 6.418072 0.000000 9 N 9.114874 11.203577 7.625496 0.000000 10 C 1.319911 1.359458 5.741847 9.892522 0.000000 11 C 2.203863 1.320521 5.641935 11.270502 2.087291 12 C 2.435438 3.601307 3.344730 9.965392 3.472422 13 C 3.303304 4.372512 2.957976 9.973673 4.272770 14 C 4.627370 5.866916 2.475136 10.038996 5.723441 15 C 5.746348 6.874867 3.182881 10.375860 6.757504 16 C 4.744590 6.429254 1.302479 8.885834 6.003432 17 C 6.063102 8.059969 2.305037 7.760488 7.381426 18 C 5.260529 7.368931 1.379566 6.862789 6.565684 19 C 8.190584 10.336713 6.483222 1.159634 9.053888 20 C 5.623856 7.852358 2.463279 5.388116 6.850074 21 C 6.506203 8.760187 3.726231 4.831178 7.694597 22 C 7.214927 9.469915 4.871036 3.508448 8.295435 23 C 7.143219 9.353048 5.080213 2.595391 8.127036 24 C 6.346000 8.504694 4.247557 3.510244 7.326875 25 C 5.535516 7.715285 2.868336 4.833075 6.648050 26 C 4.006487 4.281211 4.423666 11.317537 4.601632 27 C 4.350206 4.330043 5.192404 11.495542 4.677948 28 C 5.415370 4.865956 6.543587 12.811317 5.495237 29 C 6.108851 5.333432 7.212175 13.893682 6.176490 30 C 5.870055 5.289956 6.683882 13.756036 6.118656 31 C 4.887212 4.783473 5.352536 12.532883 5.380515 32 H 2.098876 2.150931 6.372631 9.604337 1.080692 33 H 3.231961 2.147886 6.119690 12.209855 3.147008 34 H 3.242400 4.981933 1.940927 8.135432 4.357454 35 H 5.105782 6.107531 3.316857 10.932719 6.143383 36 H 6.933297 8.957713 3.347534 7.717331 8.240849 37 H 6.869001 9.080779 4.065251 5.634850 8.084276 38 H 8.032395 10.272279 5.828237 3.489533 9.083057 39 H 6.610614 8.651936 4.887945 3.492831 7.467583 40 H 5.150324 7.212385 2.524434 5.647080 6.232768 41 H 4.139049 4.397088 4.943543 10.696289 4.476715 42 H 7.045766 6.041449 8.287054 14.896859 6.985905 43 H 6.668360 5.972417 7.441542 14.663984 6.893691 44 H 3.259713 3.972854 4.039781 10.880196 4.124331 45 H 2.514047 4.193956 2.734330 9.117758 3.749473 46 H 5.639117 6.896854 3.003262 9.652955 6.632619 47 H 6.652378 7.873272 3.485974 10.573334 7.727702 48 H 6.077903 6.861625 4.185686 11.333269 6.940983 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341579 1.553608 0.000000 14 C 4.761332 2.550054 1.564033 0.000000 15 C 5.836581 3.921450 2.559720 1.535477 0.000000 16 C 5.440337 2.967195 2.521446 1.506360 2.487615 17 C 7.216826 4.772933 4.810970 3.917129 4.685163 18 C 6.660096 4.353701 4.258088 3.669363 4.360584 19 C 10.316064 8.894117 8.894561 8.911583 9.277873 20 C 7.360522 5.317580 5.263892 4.932123 5.495756 21 C 8.329527 6.337132 6.494188 6.138183 6.787845 22 C 9.198862 7.409566 7.556987 7.334842 7.902948 23 C 9.201054 7.604565 7.592222 7.529713 7.943098 24 C 8.332483 6.780503 6.574039 6.590285 6.879166 25 C 7.369323 5.594490 5.325795 5.230657 5.568194 26 C 3.217612 2.512081 1.526221 2.538027 3.004596 27 C 3.594333 3.566217 2.532648 3.629431 3.683465 28 C 4.229685 4.701111 3.806254 4.779582 4.687568 29 C 4.541599 5.062643 4.350428 5.133917 5.129471 30 C 4.243743 4.382540 3.848955 4.427850 4.662688 31 C 3.587132 3.107751 2.563072 3.125032 3.627846 32 H 3.130629 4.458668 5.201520 6.632121 7.611729 33 H 1.080526 2.857286 3.530655 4.814857 5.834503 34 H 4.346144 2.647248 1.924678 2.497877 3.087320 35 H 4.881457 2.752520 2.166793 1.092306 2.155050 36 H 8.141529 5.731060 5.869993 4.953891 5.685170 37 H 8.568773 6.484872 6.782016 6.303502 7.067934 38 H 10.027238 8.261985 8.513458 8.264626 8.883882 39 H 8.584757 7.244477 6.919444 7.065952 7.216349 40 H 6.835257 5.128226 4.622208 4.608480 4.788839 41 H 3.891093 3.804682 2.724048 3.871313 3.833878 42 H 5.365243 6.107093 5.433257 6.185833 6.097864 43 H 4.904074 5.065640 4.698151 5.102191 5.376027 44 H 2.740738 1.090564 2.189779 2.811708 4.229967 45 H 3.310521 1.090417 2.180627 2.759267 4.195794 46 H 6.011878 4.217479 2.779033 2.168629 1.091927 47 H 6.795811 4.716805 3.511146 2.172374 1.092462 48 H 5.800244 4.242998 2.824063 2.173738 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226542 1.365958 0.000000 19 C 7.735739 6.614326 5.703161 0.000000 20 C 3.596453 2.537602 1.474766 4.228484 0.000000 21 C 4.717109 3.035207 2.503637 3.719977 1.400001 22 C 5.973022 4.411914 3.775582 2.453712 2.420793 23 C 6.316867 5.203216 4.267413 1.435757 2.792727 24 C 5.537981 4.938909 3.764607 2.454499 2.420652 25 C 4.155223 3.756306 2.486662 3.721091 1.399563 26 C 3.866592 6.243125 5.750792 10.267267 6.753486 27 C 4.883223 7.243193 6.559686 10.510817 7.371011 28 C 6.139033 8.536723 7.913695 11.847691 8.752721 29 C 6.585579 8.990640 8.553612 12.890565 9.543811 30 C 5.873334 8.211398 7.955655 12.701676 9.082102 31 C 4.526555 6.845361 6.597939 11.457348 7.748646 32 H 6.796876 7.995146 7.091421 8.860836 7.165916 33 H 5.699431 7.612906 7.191122 11.224705 8.043353 34 H 2.465318 4.208082 3.188211 7.078563 3.782468 35 H 2.119898 4.265970 4.328702 9.791878 5.699102 36 H 3.490290 1.079728 2.208211 6.610738 2.939276 37 H 4.822899 2.753916 2.728917 4.585233 2.160664 38 H 6.860241 5.078120 4.649197 2.674221 3.403878 39 H 6.179572 5.875432 4.633398 2.675618 3.403751 40 H 3.776937 4.022128 2.685669 4.594857 2.150316 41 H 4.905704 7.147541 6.289749 9.754645 6.914185 42 H 7.650987 10.058570 9.631631 13.909772 10.615942 43 H 6.516147 8.768597 8.653582 13.591660 9.855008 44 H 3.360053 5.098134 4.953630 9.792537 6.061726 45 H 2.574918 3.925557 3.505184 8.033384 4.421382 46 H 2.772039 4.808919 4.204766 8.592055 5.104816 47 H 2.697989 4.502226 4.416572 9.465912 5.610520 48 H 3.440245 5.717163 5.413419 10.251409 6.539504 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413708 2.788631 2.408002 1.386176 0.000000 26 C 8.008947 9.046851 9.005001 7.912167 6.708791 27 C 8.685009 9.588947 9.348344 8.143250 7.066453 28 C 10.068231 10.972523 10.709586 9.484593 8.431894 29 C 10.821556 11.825514 11.689694 10.520366 9.386264 30 C 10.294531 11.398772 11.425347 10.350085 9.126740 31 C 8.937437 10.065874 10.152135 9.127167 7.871682 32 H 7.919900 8.351916 8.078774 7.333191 6.846649 33 H 9.042463 9.998630 10.057713 9.169816 8.123774 34 H 5.100151 5.985522 5.825324 4.715979 3.535700 35 H 6.793261 8.061667 8.386882 7.535409 6.162838 36 H 2.942318 4.261375 5.271736 5.279907 4.280036 37 H 1.084506 2.133699 3.385936 3.872475 3.401229 38 H 2.147359 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407248 2.156108 1.083987 2.147860 40 H 3.394851 3.872186 3.391295 2.142976 1.083571 41 H 8.246963 9.036001 8.663409 7.405618 6.430592 42 H 11.899709 12.892606 12.728964 11.540096 10.427791 43 H 11.020179 12.176581 12.286725 11.258003 10.001981 44 H 6.998822 8.151626 8.473078 7.720519 6.495900 45 H 5.339605 6.428712 6.726414 6.025622 4.851411 46 H 6.463709 7.450364 7.320577 6.160119 4.928897 47 H 6.816323 7.972950 8.115149 7.141672 5.825852 48 H 7.845040 8.947084 8.939433 7.825669 6.543532 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405892 1.385431 0.000000 29 C 2.824641 2.428640 1.385081 0.000000 30 C 2.442794 2.786061 2.381293 1.390392 0.000000 31 C 1.394798 2.379029 2.720964 2.393794 1.384208 32 H 5.574494 5.511341 6.296772 7.067150 7.117547 33 H 3.037188 3.513621 3.888650 3.882889 3.446297 34 H 3.197239 3.608352 4.992937 5.876644 5.635545 35 H 2.756828 4.038603 4.997243 5.053547 4.097498 36 H 7.296573 8.318235 9.606637 10.029968 9.206117 37 H 8.305468 9.122040 10.490573 11.129267 10.477969 38 H 10.017969 10.604764 11.989100 12.811841 12.339390 39 H 8.140762 8.187755 9.476514 10.605306 10.576444 40 H 5.904427 6.147479 7.491414 8.494923 8.326451 41 H 2.145591 1.081630 2.146352 3.402943 3.867587 42 H 3.907609 3.404261 2.147049 1.083164 2.162606 43 H 3.409821 3.868990 3.377981 2.162604 1.083432 44 H 2.747699 3.986252 4.920864 4.979270 4.051851 45 H 3.461144 4.469741 5.690351 6.120157 5.428712 46 H 3.332329 3.678974 4.773056 5.479252 5.251507 47 H 4.011558 4.744164 5.669388 5.993660 5.430004 48 H 2.669593 3.206069 3.958809 4.274823 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419459 0.000000 33 H 2.988471 4.161553 0.000000 34 H 4.435698 4.992986 4.912425 0.000000 35 H 2.821854 7.126046 4.730010 3.499222 0.000000 36 H 7.842590 8.806668 8.543692 5.247732 5.211174 37 H 9.099080 8.376391 9.216747 5.630131 6.805330 38 H 10.992049 9.096623 10.832015 7.006002 8.928844 39 H 9.429554 7.383555 9.447024 5.001397 8.073491 40 H 7.129106 6.497513 7.548180 2.760939 5.623667 41 H 3.366816 5.165752 4.088662 3.167186 4.521368 42 H 3.386800 7.828451 4.645042 6.929808 6.061156 43 H 2.135334 7.911396 3.972737 6.557249 4.569981 44 H 2.816136 5.159373 2.707758 3.629727 2.568564 45 H 4.111723 4.597312 3.801675 2.534826 3.068146 46 H 4.260634 7.379390 6.166149 2.657890 3.061183 47 H 4.436050 8.580407 6.760021 3.902047 2.514661 48 H 3.080722 7.836374 5.637082 3.751604 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336798 0.000000 38 H 4.727210 2.458532 0.000000 39 H 6.290416 4.956413 4.301633 0.000000 40 H 4.745913 4.297043 4.956069 2.473174 0.000000 41 H 8.223264 8.795603 10.074109 7.347580 5.466936 42 H 11.093973 12.212368 13.883371 11.584455 9.516825 43 H 9.714048 11.119708 13.085307 11.536938 9.243430 44 H 5.988494 7.000887 8.948058 8.245515 6.077276 45 H 4.831373 5.443116 7.240886 6.601192 4.560189 46 H 5.819995 6.901532 8.477830 6.381146 4.040638 47 H 5.394387 7.007762 8.907603 7.552388 5.154187 48 H 6.715051 8.126541 9.937992 8.087078 5.700674 41 42 43 44 45 41 H 0.000000 42 H 4.287554 0.000000 43 H 4.950594 2.519668 0.000000 44 H 4.468572 5.976009 4.531980 0.000000 45 H 4.538901 7.175211 6.084286 1.772637 0.000000 46 H 3.518172 6.439740 6.086302 4.761942 4.406846 47 H 4.912594 6.913832 6.011026 4.912791 4.850437 48 H 3.563272 5.176637 4.579757 4.426507 4.754067 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729773 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510320174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085788678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000076 0.000004 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2357 1320. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000730 0.000000900 0.000001638 2 9 0.000000733 0.000001509 0.000000112 3 9 -0.000000546 0.000000549 -0.000000420 4 8 0.000000886 0.000000504 -0.000001725 5 7 -0.000000122 0.000000583 0.000000013 6 7 0.000002329 -0.000001310 0.000001578 7 7 0.000001376 -0.000000124 -0.000000947 8 7 0.000000025 0.000001801 0.000000105 9 7 -0.000000150 -0.000002821 -0.000000973 10 6 0.000000397 -0.000001800 -0.000000431 11 6 0.000001713 -0.000001095 0.000001245 12 6 0.000001717 -0.000000068 -0.000001173 13 6 -0.000000039 0.000001666 0.000000658 14 6 -0.000000112 -0.000000013 0.000000814 15 6 -0.000001716 0.000000854 -0.000000281 16 6 -0.000001442 -0.000000315 -0.000000609 17 6 0.000000514 0.000001372 -0.000000169 18 6 -0.000001376 -0.000001331 0.000001555 19 6 -0.000000762 -0.000002357 -0.000003060 20 6 -0.000000450 -0.000000181 -0.000001113 21 6 0.000000134 -0.000000504 -0.000000627 22 6 0.000001323 -0.000001827 -0.000001286 23 6 0.000000059 -0.000001476 -0.000000287 24 6 -0.000001412 -0.000000568 -0.000001009 25 6 0.000000689 -0.000001691 0.000000004 26 6 -0.000001742 0.000001932 0.000000542 27 6 -0.000000036 -0.000000443 0.000000128 28 6 -0.000000603 0.000000221 -0.000001263 29 6 -0.000001192 0.000001855 0.000000575 30 6 -0.000000103 0.000001234 0.000001292 31 6 0.000000124 0.000001222 0.000000406 32 1 0.000001237 -0.000001573 -0.000000367 33 1 0.000001789 0.000000370 0.000000934 34 1 -0.000000453 -0.000000209 0.000000992 35 1 -0.000000020 0.000000977 0.000001405 36 1 0.000000285 0.000000332 0.000000467 37 1 -0.000000185 -0.000000276 0.000000332 38 1 0.000000191 -0.000001221 -0.000000480 39 1 -0.000000731 -0.000002131 -0.000001538 40 1 -0.000000656 -0.000000995 -0.000001187 41 1 -0.000000216 -0.000000591 0.000000328 42 1 -0.000000244 0.000001127 0.000000395 43 1 0.000000235 0.000001617 0.000001322 44 1 0.000000624 0.000000456 0.000001184 45 1 0.000001127 0.000000291 0.000001084 46 1 -0.000001392 0.000000968 -0.000000189 47 1 -0.000001419 0.000001375 0.000000081 48 1 -0.000001120 0.000001203 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002356 RMS 0.000000440 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= 1.45D-10 DEPred=-3.11D-11 R=-4.66D+00 Trust test=-4.66D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00031 0.00209 0.00295 0.00456 0.00497 Eigenvalues --- 0.00771 0.00861 0.00962 0.01153 0.01413 Eigenvalues --- 0.01495 0.01731 0.01851 0.01863 0.01932 Eigenvalues --- 0.01947 0.01999 0.02061 0.02095 0.02159 Eigenvalues --- 0.02179 0.02216 0.02228 0.02243 0.02329 Eigenvalues --- 0.02393 0.02443 0.02659 0.02811 0.02890 Eigenvalues --- 0.02959 0.03161 0.03867 0.04322 0.04762 Eigenvalues --- 0.04828 0.05073 0.05318 0.05412 0.05550 Eigenvalues --- 0.05640 0.05824 0.06564 0.06673 0.06903 Eigenvalues --- 0.07686 0.07784 0.08332 0.08989 0.11122 Eigenvalues --- 0.11743 0.12950 0.13383 0.13851 0.14350 Eigenvalues --- 0.14503 0.14535 0.14965 0.15334 0.15441 Eigenvalues --- 0.15760 0.15867 0.16003 0.16087 0.16418 Eigenvalues --- 0.16609 0.17267 0.18104 0.19273 0.20092 Eigenvalues --- 0.20422 0.20761 0.21523 0.21996 0.22318 Eigenvalues --- 0.22570 0.23079 0.23316 0.23565 0.24263 Eigenvalues --- 0.24729 0.24959 0.26493 0.27364 0.27666 Eigenvalues --- 0.27994 0.28735 0.29548 0.30135 0.30712 Eigenvalues --- 0.31511 0.32633 0.33279 0.33360 0.33953 Eigenvalues --- 0.34119 0.34502 0.34610 0.34828 0.35024 Eigenvalues --- 0.35256 0.35363 0.35535 0.35574 0.35703 Eigenvalues --- 0.35729 0.35866 0.35992 0.36359 0.36685 Eigenvalues --- 0.37020 0.37230 0.37589 0.38183 0.39760 Eigenvalues --- 0.40893 0.40989 0.42464 0.43692 0.44416 Eigenvalues --- 0.45143 0.45648 0.46096 0.47320 0.47584 Eigenvalues --- 0.47850 0.48645 0.49442 0.49873 0.50713 Eigenvalues --- 0.52091 0.53067 0.53234 0.54787 0.59748 Eigenvalues --- 0.62828 0.64229 1.26843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-1.02166418D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06111 0.58399 0.00889 0.30619 0.03983 Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00980 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00001 0.00000 0.00000 1.90276 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00001 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88969 0.00000 -0.00001 0.00000 -0.00001 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24635 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14083 0.00000 -0.00001 0.00000 -0.00001 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11212 0.00000 0.00001 0.00000 0.00001 -3.11211 D5 1.24443 0.00000 -0.00002 0.00000 -0.00002 1.24440 D6 -0.87049 0.00000 -0.00003 0.00000 -0.00003 -0.87052 D7 -2.97051 0.00000 -0.00003 0.00000 -0.00003 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08522 0.00000 -0.00002 0.00000 -0.00002 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07976 0.00000 0.00002 0.00000 0.00002 -3.07973 D13 0.06790 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0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13889 0.00000 0.00001 0.00000 0.00002 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00712 0.00000 0.00001 0.00000 0.00002 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14071 0.00000 -0.00001 0.00000 -0.00002 3.14069 D94 0.00185 0.00000 0.00000 0.00000 -0.00001 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00001 0.00000 0.00001 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13577 0.00000 0.00001 0.00000 0.00000 -3.13576 D99 3.13880 0.00000 -0.00001 0.00000 -0.00001 3.13879 D100 0.00309 0.00000 0.00000 0.00000 -0.00001 0.00308 D101 -3.10866 0.00000 0.00002 0.00000 0.00002 -3.10864 D102 0.02607 0.00000 0.00001 0.00000 0.00001 0.02608 D103 0.00133 0.00000 0.00001 0.00000 0.00001 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02358 0.00000 -0.00001 0.00000 -0.00002 -0.02360 D106 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0.00000 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.020961D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991754 7.925966 6.672884 2 9 0 -2.016722 10.808392 2.836423 3 9 0 2.401845 9.484269 -0.008820 4 8 0 1.073549 8.395171 4.459976 5 7 0 1.118792 11.162725 5.088443 6 7 0 2.141141 10.899699 5.933384 7 7 0 2.716594 12.529653 4.474698 8 7 0 -0.509359 7.358203 6.484854 9 7 0 3.786665 4.284835 11.984565 10 6 0 3.070457 11.743901 5.526127 11 6 0 1.482683 12.129617 4.227292 12 6 0 -0.105874 10.394582 5.141455 13 6 0 -0.065421 9.168554 4.188087 14 6 0 -1.363905 8.315531 4.368352 15 6 0 -1.368310 7.099383 3.430986 16 6 0 -1.496639 7.856804 5.797013 17 6 0 -2.208042 7.236944 8.038229 18 6 0 -0.889386 7.009067 7.764265 19 6 0 2.996914 4.748043 11.272890 20 6 0 0.111146 6.432784 8.681740 21 6 0 -0.107144 6.404066 10.064320 22 6 0 0.833385 5.849643 10.917484 23 6 0 2.017877 5.320606 10.392517 24 6 0 2.251791 5.352505 9.013689 25 6 0 1.302020 5.905733 8.169086 26 6 0 0.056821 9.654377 2.746426 27 6 0 1.182316 9.332431 1.990225 28 6 0 1.304656 9.809497 0.695287 29 6 0 0.340843 10.608784 0.103125 30 6 0 -0.787637 10.936464 0.846325 31 6 0 -0.908118 10.458275 2.139713 32 1 0 4.035979 11.799273 6.008407 33 1 0 0.825684 12.505580 3.456228 34 1 0 0.919316 7.960252 5.317106 35 1 0 -2.220489 8.950635 4.131625 36 1 0 -2.756234 7.023439 8.943608 37 1 0 -1.010035 6.833154 10.484828 38 1 0 0.659252 5.832749 11.987177 39 1 0 3.170996 4.943587 8.610110 40 1 0 1.477334 5.927296 7.100007 41 1 0 1.958703 8.715588 2.422258 42 1 0 0.471872 10.964809 -0.911430 43 1 0 -1.573572 11.558423 0.434870 44 1 0 -0.944856 11.045760 4.893653 45 1 0 -0.215939 10.058780 6.173024 46 1 0 -0.485709 6.482536 3.612149 47 1 0 -2.261910 6.493565 3.598129 48 1 0 -1.360940 7.421075 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652291 4.243741 4.787550 0.000000 5 N 5.466595 3.876673 5.517746 2.838375 0.000000 6 N 5.978006 5.185299 6.114016 3.095698 1.352148 7 N 7.655795 5.296316 5.429121 4.449017 2.190467 8 N 2.553428 5.242804 7.427184 2.771468 4.367520 9 N 9.349800 12.646130 13.145080 8.993070 10.098486 10 C 7.255487 5.830015 6.015697 4.042068 2.082866 11 C 6.608494 3.990738 5.078126 3.763990 1.344945 12 C 4.094832 3.022541 5.800228 2.419317 1.446603 13 C 4.035055 2.885072 4.878637 1.403317 2.487914 14 C 2.848249 2.997888 5.891218 2.440476 3.845625 15 C 3.718698 3.811914 5.633295 2.949672 5.044164 16 C 1.734157 4.212773 7.180147 2.946757 4.274537 17 C 1.718465 6.312735 9.542353 4.991415 5.931342 18 C 2.540033 6.323716 8.796571 4.085672 5.333449 19 C 8.192886 11.534225 12.250017 7.963458 9.106199 20 C 3.986614 7.605360 9.491296 4.753996 6.024905 21 C 4.705209 8.676812 10.828241 6.063596 6.993361 22 C 6.079427 9.900295 11.621303 6.945272 7.892276 23 C 6.761655 10.172922 11.210323 6.748315 7.941783 24 C 6.292601 9.281461 9.924699 5.601997 7.102809 25 C 4.975586 7.967898 8.994091 4.472918 6.095892 26 C 5.262917 2.374748 3.622078 2.357030 2.981265 27 C 6.428710 3.623307 2.346590 2.643853 3.599023 28 C 7.598585 4.076004 1.343638 4.028227 4.600607 29 C 7.839991 3.615090 2.350487 4.941568 5.075968 30 C 6.918817 2.342551 3.607344 4.793814 4.656310 31 C 5.594978 1.355356 4.064570 3.683344 3.646865 32 H 8.051899 6.904964 6.651064 4.770906 3.124342 33 H 6.774407 3.368068 4.859954 4.238444 2.133846 34 H 4.139539 4.783932 5.734632 0.973454 3.216817 35 H 2.846541 2.273836 6.228484 3.356641 4.118208 36 H 2.454835 7.222912 10.621084 6.054077 6.856517 37 H 4.433099 8.678366 11.348391 6.563540 7.238651 38 H 6.778872 10.754262 12.659943 7.962186 8.729969 39 H 7.115259 9.728505 9.772172 5.791056 7.435816 40 H 4.914251 7.362857 8.002637 3.636373 5.620023 41 H 6.572546 4.511692 2.587930 2.244651 3.715168 42 H 8.874295 4.501552 2.594514 5.984736 6.037893 43 H 7.356549 2.554679 4.505875 5.763236 5.390838 44 H 4.133833 2.331831 6.137825 3.359711 2.076118 45 H 3.536086 3.864925 6.737807 2.713836 2.043653 46 H 4.210921 4.653899 5.519038 2.609265 5.163142 47 H 3.469663 4.388398 6.610976 3.934993 5.954094 48 H 4.613222 3.479338 4.914884 3.342473 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457742 6.418053 0.000000 9 N 9.114876 11.203579 7.625499 0.000000 10 C 1.319911 1.359459 5.741828 9.892525 0.000000 11 C 2.203864 1.320521 5.641916 11.270502 2.087289 12 C 2.435440 3.601308 3.344715 9.965391 3.472421 13 C 3.303307 4.372498 2.957971 9.973683 4.272762 14 C 4.627375 5.866908 2.475138 10.039003 5.723437 15 C 5.746359 6.874853 3.182907 10.375893 6.757501 16 C 4.744603 6.429259 1.302479 8.885835 6.003439 17 C 6.063129 8.059997 2.305038 7.760479 7.381454 18 C 5.260535 7.368935 1.379568 6.862786 6.565689 19 C 8.190576 10.336704 6.483222 1.159634 9.053879 20 C 5.623848 7.852349 2.463277 5.388114 6.850065 21 C 6.506160 8.760147 3.726222 4.831173 7.694555 22 C 7.214884 9.469874 4.871029 3.508440 8.295391 23 C 7.143203 9.353029 5.080212 2.595390 8.127017 24 C 6.346013 8.504701 4.247561 3.510251 7.326886 25 C 5.535538 7.715299 2.868344 4.833079 6.648068 26 C 4.006485 4.281183 4.423666 11.317550 4.601614 27 C 4.350193 4.329993 5.192402 11.495551 4.677913 28 C 5.415340 4.865877 6.543591 12.811325 5.495178 29 C 6.108816 5.333346 7.212184 13.893691 6.176425 30 C 5.870031 5.289893 6.683891 13.756046 6.118610 31 C 4.887205 4.783440 5.352542 12.532895 5.380492 32 H 2.098875 2.150930 6.372614 9.604342 1.080692 33 H 3.231963 2.147882 6.119674 12.209856 3.147005 34 H 3.242376 4.981896 1.940931 8.135441 4.357419 35 H 5.105781 6.107524 3.316850 10.932715 6.143377 36 H 6.933334 8.957757 3.347535 7.717312 8.240891 37 H 6.868940 9.080723 4.065236 5.634845 8.084217 38 H 8.032333 10.272221 5.828226 3.489522 9.082995 39 H 6.610653 8.651966 4.887954 3.492843 7.467620 40 H 5.150382 7.212429 2.524451 5.647088 6.232819 41 H 4.139038 4.397044 4.943533 10.696295 4.476682 42 H 7.045721 6.041348 8.287065 14.896866 6.985826 43 H 6.668333 5.972354 7.441553 14.663993 6.893642 44 H 3.259716 3.972868 4.039760 10.880186 4.124338 45 H 2.514040 4.193957 2.734310 9.117746 3.749468 46 H 5.639131 6.896836 3.003296 9.653001 6.632615 47 H 6.652390 7.873260 3.486003 10.573366 7.727700 48 H 6.077913 6.861605 4.185709 11.333306 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341565 1.553606 0.000000 14 C 4.761325 2.550056 1.564035 0.000000 15 C 5.836567 3.921452 2.559725 1.535478 0.000000 16 C 5.440342 2.967205 2.521452 1.506360 2.487617 17 C 7.216851 4.772953 4.810980 3.917130 4.685164 18 C 6.660099 4.353703 4.258092 3.669365 4.360600 19 C 10.316054 8.894109 8.894562 8.911585 9.277900 20 C 7.360512 5.317571 5.263890 4.932122 5.495777 21 C 8.329488 6.337098 6.494170 6.138175 6.787866 22 C 9.198823 7.409533 7.556971 7.334836 7.902972 23 C 9.201036 7.604551 7.592219 7.529714 7.943125 24 C 8.332489 6.780510 6.574050 6.590291 6.879192 25 C 7.369336 5.594504 5.325810 5.230666 5.568218 26 C 3.217586 2.512078 1.526222 2.538034 3.004599 27 C 3.594292 3.566209 2.532647 3.629438 3.683475 28 C 4.229623 4.701099 3.806254 4.779598 4.687592 29 C 4.541529 5.062629 4.350429 5.133940 5.129499 30 C 4.243690 4.382531 3.848957 4.427872 4.662708 31 C 3.587102 3.107750 2.563075 3.125048 3.627853 32 H 3.130626 4.458667 5.201513 6.632118 7.611729 33 H 1.080525 2.857290 3.530641 4.814850 5.834485 34 H 4.346111 2.647230 1.924678 2.497890 3.087357 35 H 4.881450 2.752514 2.166793 1.092306 2.155050 36 H 8.141567 5.731089 5.870007 4.953893 5.685166 37 H 8.568718 6.484821 6.781986 6.303487 7.067951 38 H 10.027183 8.261939 8.513433 8.264615 8.883905 39 H 8.584785 7.244500 6.919468 7.065964 7.216376 40 H 6.835298 5.128265 4.622242 4.608497 4.788861 41 H 3.891058 3.804672 2.724043 3.871312 3.833884 42 H 5.365164 6.107076 5.433258 6.185859 6.097899 43 H 4.904021 5.065630 4.698152 5.102215 5.376047 44 H 2.740753 1.090565 2.189779 2.811706 4.229964 45 H 3.310522 1.090418 2.180626 2.759272 4.195803 46 H 6.011862 4.217482 2.779036 2.168627 1.091927 47 H 6.795800 4.716808 3.511151 2.172376 1.092462 48 H 5.800225 4.242997 2.824067 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035210 2.503634 3.719977 1.400000 22 C 5.973017 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203212 4.267410 1.435757 2.792726 24 C 5.537982 4.938900 3.764605 2.454500 2.420651 25 C 4.155226 3.756299 2.486662 3.721090 1.399564 26 C 3.866600 6.243137 5.750798 10.267270 6.753486 27 C 4.883228 7.243200 6.559688 10.510816 7.371007 28 C 6.139045 8.536736 7.913701 11.847689 8.752719 29 C 6.585598 8.990662 8.553624 12.890564 9.543814 30 C 5.873356 8.211424 7.955670 12.701678 9.082108 31 C 4.526572 6.845383 6.597952 11.457353 7.748652 32 H 6.796883 7.995175 7.091426 8.860828 7.165907 33 H 5.699437 7.612933 7.191126 11.224697 8.043345 34 H 2.465330 4.208093 3.188219 7.078563 3.782468 35 H 2.119892 4.265963 4.328694 9.791870 5.699091 36 H 3.490292 1.079728 2.208208 6.610725 2.939272 37 H 4.822888 2.753927 2.728913 4.585234 2.160664 38 H 6.860232 5.078122 4.649192 2.674221 3.403876 39 H 6.179576 5.875421 4.633396 2.675619 3.403750 40 H 3.776944 4.022117 2.685671 4.594857 2.150318 41 H 4.905698 7.147537 6.289742 9.754639 6.914172 42 H 7.651010 10.058594 9.631646 13.909769 10.615946 43 H 6.516171 8.768626 8.653599 13.591662 9.855015 44 H 3.360055 5.098144 4.953623 9.792520 6.061707 45 H 2.574932 3.925585 3.505185 8.033366 4.421367 46 H 2.772043 4.808924 4.204790 8.592094 5.104848 47 H 2.697990 4.502222 4.416588 9.465941 5.610543 48 H 3.440248 5.717163 5.413434 10.251439 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008931 9.046836 9.005000 7.912180 6.708807 27 C 8.684989 9.588927 9.348338 8.143257 7.066464 28 C 10.068213 10.972504 10.709580 9.484601 8.431906 29 C 10.821541 11.825498 11.689691 10.520378 9.386281 30 C 10.294519 11.398759 11.425347 10.350099 9.126760 31 C 8.937425 10.065863 10.152136 9.127182 7.871702 32 H 7.919858 8.351871 8.078755 7.333203 6.846669 33 H 9.042429 9.998595 10.057698 9.169822 8.123786 34 H 5.100135 5.985507 5.825322 4.715990 3.535718 35 H 6.793239 8.061649 8.386872 7.535408 6.162839 36 H 2.942328 4.261379 5.271728 5.279890 4.280021 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246937 9.035975 8.663396 7.405619 6.430595 42 H 11.899694 12.892589 12.728959 11.540107 10.427808 43 H 11.020168 12.176568 12.286725 11.258018 10.002001 44 H 6.998777 8.151584 8.473057 7.720518 6.495906 45 H 5.339564 6.428671 6.726392 6.025619 4.851418 46 H 6.463743 7.450402 7.320616 6.160155 4.928930 47 H 6.816352 7.972982 8.115179 7.141695 5.825873 48 H 7.845058 8.947107 8.939461 7.825699 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574478 5.511306 6.296712 7.067082 7.117500 33 H 3.037158 3.513577 3.888582 3.882809 3.446233 34 H 3.197241 3.608349 4.992935 5.876644 5.635548 35 H 2.756840 4.038619 4.997270 5.053583 4.097533 36 H 7.296587 8.318243 9.606652 10.029992 9.206147 37 H 8.305441 9.122010 10.490545 11.129242 10.477946 38 H 10.017946 10.604736 11.989072 12.811814 12.339367 39 H 8.140788 8.187776 9.476536 10.605330 10.576469 40 H 5.904461 6.147508 7.491444 8.494957 8.326487 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747706 3.986258 4.920866 4.979270 4.051855 45 H 3.461143 4.469732 5.690338 6.120146 5.428710 46 H 3.332325 3.678973 4.773066 5.479266 5.251515 47 H 4.011564 4.744176 5.669417 5.993697 5.430033 48 H 2.669597 3.206088 3.958842 4.274859 3.880829 31 32 33 34 35 31 C 0.000000 32 H 6.419437 0.000000 33 H 2.988435 4.161548 0.000000 34 H 4.435703 4.992952 4.912397 0.000000 35 H 2.821881 7.126040 4.730007 3.499228 0.000000 36 H 7.842616 8.806711 8.543732 5.247743 5.211170 37 H 9.099057 8.376332 9.216697 5.630107 6.805300 38 H 10.992028 9.096559 10.831965 7.005980 8.928819 39 H 9.429581 7.383596 9.447049 5.001421 8.073498 40 H 7.129142 6.497566 7.548217 2.760983 5.623678 41 H 3.366816 5.165719 4.088626 3.167176 4.521375 42 H 3.386801 7.828368 4.644954 6.929808 6.061197 43 H 2.135333 7.911346 3.972674 6.557252 4.570018 44 H 2.816145 5.159378 2.707781 3.629712 2.568555 45 H 4.111728 4.597306 3.801683 2.534801 3.068145 46 H 4.260633 7.379391 6.166127 2.657934 3.061181 47 H 4.436063 8.580407 6.760007 3.902083 2.514662 48 H 3.080725 7.836371 5.637056 3.751640 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727218 2.458532 0.000000 39 H 6.290394 4.956415 4.301634 0.000000 40 H 4.745892 4.297045 4.956070 2.473174 0.000000 41 H 8.223261 8.795567 10.074076 7.347595 5.466957 42 H 11.094001 12.212343 13.883343 11.584478 9.516860 43 H 9.714083 11.119685 13.085283 11.536964 9.243466 44 H 5.988514 7.000824 8.948001 8.245533 6.077308 45 H 4.831411 5.443060 7.240833 6.601205 4.560222 46 H 5.819994 6.901563 8.477869 6.381181 4.040666 47 H 5.394374 7.007791 8.907637 7.552407 5.154198 48 H 6.715046 8.126553 9.938012 8.087111 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468573 5.976007 4.531981 0.000000 45 H 4.538885 7.175198 6.084284 1.772637 0.000000 46 H 3.518168 6.439759 6.086311 4.761941 4.406855 47 H 4.912600 6.913878 6.011057 4.912788 4.850447 48 H 3.563289 5.176680 4.579775 4.426502 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511180505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086648299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000081 -0.000004 -0.000006 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 2407 73. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000001017 0.000000398 2 9 0.000000382 0.000001277 0.000001027 3 9 -0.000001160 0.000000202 -0.000000190 4 8 -0.000000478 -0.000000137 -0.000000486 5 7 0.000001586 -0.000000139 0.000000398 6 7 0.000000682 -0.000000800 -0.000000267 7 7 0.000001441 -0.000000806 -0.000000185 8 7 -0.000000628 -0.000000051 0.000000192 9 7 -0.000000027 -0.000002852 -0.000001650 10 6 0.000001100 -0.000001317 0.000000350 11 6 0.000001158 -0.000000369 0.000000732 12 6 0.000000914 0.000000741 0.000000918 13 6 0.000000311 0.000000210 0.000000213 14 6 -0.000000136 0.000000872 0.000000487 15 6 -0.000001178 0.000001218 0.000000088 16 6 -0.000000588 0.000000831 0.000000449 17 6 0.000000130 0.000000856 0.000000499 18 6 0.000000127 -0.000000068 -0.000000161 19 6 -0.000000592 -0.000001972 -0.000001649 20 6 0.000000089 -0.000000545 -0.000000540 21 6 0.000000215 -0.000000778 -0.000000212 22 6 0.000000230 -0.000001240 -0.000000782 23 6 0.000000065 -0.000001953 -0.000001165 24 6 -0.000000605 -0.000001566 -0.000000707 25 6 -0.000000463 -0.000000863 -0.000000830 26 6 -0.000000332 0.000000706 0.000000354 27 6 -0.000000500 0.000000278 -0.000000008 28 6 -0.000000302 0.000000648 -0.000000402 29 6 -0.000000421 0.000000965 0.000000336 30 6 -0.000000133 0.000001373 0.000001029 31 6 -0.000000091 0.000001340 0.000000550 32 1 0.000001608 -0.000001686 -0.000000273 33 1 0.000001222 0.000000275 0.000000660 34 1 -0.000000341 -0.000000062 -0.000000248 35 1 -0.000000239 0.000001432 0.000000571 36 1 0.000000262 0.000000578 0.000000479 37 1 0.000000486 -0.000000504 -0.000000007 38 1 0.000000414 -0.000001526 -0.000000561 39 1 -0.000000733 -0.000001840 -0.000001406 40 1 -0.000000732 -0.000000843 -0.000000647 41 1 -0.000000569 -0.000000080 -0.000000248 42 1 -0.000000492 0.000001188 0.000000496 43 1 0.000000072 0.000001748 0.000001098 44 1 0.000001120 0.000000553 0.000000897 45 1 0.000000797 0.000000210 0.000000365 46 1 -0.000001290 0.000000692 -0.000000223 47 1 -0.000001340 0.000001468 0.000000163 48 1 -0.000001155 0.000001319 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000632 RMS 0.000000142 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= 4.55D-13 DEPred=-2.02D-10 R=-2.25D-03 Trust test=-2.25D-03 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00165 0.00277 0.00381 0.00675 0.00816 Eigenvalues --- 0.00857 0.00979 0.01234 0.01309 0.01505 Eigenvalues --- 0.01577 0.01753 0.01867 0.01909 0.01945 Eigenvalues --- 0.01976 0.02084 0.02092 0.02146 0.02168 Eigenvalues --- 0.02197 0.02238 0.02255 0.02309 0.02372 Eigenvalues --- 0.02411 0.02557 0.02730 0.02877 0.02935 Eigenvalues --- 0.03178 0.03463 0.04334 0.04488 0.04725 Eigenvalues --- 0.04823 0.05156 0.05357 0.05472 0.05582 Eigenvalues --- 0.05762 0.06186 0.06648 0.07063 0.07250 Eigenvalues --- 0.08254 0.08297 0.08450 0.09196 0.10385 Eigenvalues --- 0.12211 0.13107 0.13319 0.13958 0.14193 Eigenvalues --- 0.14628 0.14984 0.15230 0.15471 0.15699 Eigenvalues --- 0.15817 0.15892 0.15941 0.16417 0.16799 Eigenvalues --- 0.17122 0.17430 0.18162 0.19530 0.20191 Eigenvalues --- 0.20776 0.21138 0.21580 0.22125 0.22321 Eigenvalues --- 0.22712 0.23165 0.23464 0.24043 0.24214 Eigenvalues --- 0.24949 0.25665 0.26192 0.27564 0.27804 Eigenvalues --- 0.28055 0.28670 0.29705 0.30557 0.31605 Eigenvalues --- 0.31987 0.32572 0.32949 0.33509 0.33818 Eigenvalues --- 0.34338 0.34451 0.34583 0.34810 0.35081 Eigenvalues --- 0.35208 0.35314 0.35421 0.35553 0.35659 Eigenvalues --- 0.35832 0.35958 0.36100 0.36425 0.36841 Eigenvalues --- 0.37084 0.37732 0.38166 0.39023 0.39497 Eigenvalues --- 0.40593 0.41282 0.42801 0.43640 0.44664 Eigenvalues --- 0.45508 0.45698 0.46224 0.47036 0.47801 Eigenvalues --- 0.48507 0.48830 0.49648 0.50620 0.50757 Eigenvalues --- 0.51974 0.53099 0.53342 0.55244 0.59261 Eigenvalues --- 0.62789 0.64653 1.26085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-1.21679717D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23614 0.04940 0.29540 0.00481 0.41425 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.964601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925964 6.672884 2 9 0 -2.016729 10.808382 2.836419 3 9 0 2.401842 9.484267 -0.008820 4 8 0 1.073548 8.395176 4.459978 5 7 0 1.118797 11.162727 5.088446 6 7 0 2.141139 10.899700 5.933394 7 7 0 2.716608 12.529645 4.474704 8 7 0 -0.509361 7.358205 6.484855 9 7 0 3.786669 4.284838 11.984561 10 6 0 3.070461 11.743896 5.526139 11 6 0 1.482696 12.129614 4.227294 12 6 0 -0.105872 10.394589 5.141456 13 6 0 -0.065421 9.168560 4.188089 14 6 0 -1.363906 8.315537 4.368354 15 6 0 -1.368311 7.099391 3.430985 16 6 0 -1.496641 7.856807 5.797014 17 6 0 -2.208043 7.236943 8.038229 18 6 0 -0.889386 7.009068 7.764264 19 6 0 2.996916 4.748045 11.272887 20 6 0 0.111146 6.432784 8.681739 21 6 0 -0.107147 6.404057 10.064318 22 6 0 0.833382 5.849633 10.917482 23 6 0 2.017878 5.320606 10.392515 24 6 0 2.251795 5.352514 9.013689 25 6 0 1.302024 5.905742 8.169085 26 6 0 0.056821 9.654380 2.746427 27 6 0 1.182318 9.332436 1.990227 28 6 0 1.304654 9.809494 0.695286 29 6 0 0.340836 10.608772 0.103119 30 6 0 -0.787645 10.936450 0.846319 31 6 0 -0.908122 10.458269 2.139710 32 1 0 4.035982 11.799264 6.008423 33 1 0 0.825703 12.505578 3.456225 34 1 0 0.919316 7.960260 5.317110 35 1 0 -2.220488 8.950642 4.131627 36 1 0 -2.756235 7.023436 8.943608 37 1 0 -1.010043 6.833136 10.484827 38 1 0 0.659245 5.832732 11.987174 39 1 0 3.171003 4.943603 8.610109 40 1 0 1.477341 5.927312 7.100007 41 1 0 1.958709 8.715600 2.422264 42 1 0 0.471860 10.964790 -0.911438 43 1 0 -1.573585 11.558401 0.434861 44 1 0 -0.944851 11.045770 4.893649 45 1 0 -0.215943 10.058790 6.173025 46 1 0 -0.485712 6.482541 3.612148 47 1 0 -2.261914 6.493575 3.598124 48 1 0 -1.360938 7.421085 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896680 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466601 3.876688 5.517749 2.838373 0.000000 6 N 5.978006 5.185312 6.114027 3.095698 1.352148 7 N 7.655802 5.296339 5.429124 4.449011 2.190467 8 N 2.553428 5.242801 7.427183 2.771468 4.367521 9 N 9.349800 12.646129 13.145075 8.993067 10.098481 10 C 7.255488 5.830033 6.015708 4.042065 2.082865 11 C 6.608503 3.990760 5.078125 3.763984 1.344945 12 C 4.094840 3.022548 5.800230 2.419318 1.446603 13 C 4.035058 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997879 5.891217 2.440475 3.845625 15 C 3.718697 3.811898 5.633290 2.949672 5.044164 16 C 1.734157 4.212768 7.180147 2.946758 4.274540 17 C 1.718465 6.312733 9.542353 4.991415 5.931345 18 C 2.540033 6.323714 8.796570 4.085672 5.333450 19 C 8.192887 11.534224 12.250013 7.963456 9.106195 20 C 3.986614 7.605359 9.491294 4.753995 6.024904 21 C 4.705209 8.676815 10.828243 6.063598 6.993367 22 C 6.079428 9.900298 11.621304 6.945273 7.892280 23 C 6.761656 10.172922 11.210320 6.748314 7.941781 24 C 6.292602 9.281458 9.924694 5.601994 7.102802 25 C 4.975587 7.967894 8.994086 4.472914 6.095884 26 C 5.262918 2.374748 3.622078 2.357029 2.981268 27 C 6.428712 3.623307 2.346590 2.643853 3.599022 28 C 7.598586 4.076004 1.343637 4.028227 4.600613 29 C 7.839989 3.615090 2.350487 4.941568 5.075980 30 C 6.918814 2.342551 3.607344 4.793814 4.656325 31 C 5.594977 1.355356 4.064570 3.683343 3.646876 32 H 8.051898 6.904982 6.651078 4.770903 3.124341 33 H 6.774419 3.368094 4.859946 4.238438 2.133846 34 H 4.139539 4.783929 5.734632 0.973454 3.216811 35 H 2.846543 2.273825 6.228483 3.356641 4.118209 36 H 2.454835 7.222911 10.621084 6.054077 6.856521 37 H 4.433100 8.678372 11.348396 6.563545 7.238663 38 H 6.778872 10.754267 12.659946 7.962189 8.729976 39 H 7.115260 9.728500 9.772164 5.791050 7.435803 40 H 4.914252 7.362850 8.002629 3.636366 5.620010 41 H 6.572549 4.511692 2.587931 2.244651 3.715159 42 H 8.874292 4.501552 2.594513 5.984736 6.037907 43 H 7.356544 2.554679 4.505875 5.763236 5.390857 44 H 4.133847 2.331839 6.137821 3.359711 2.076118 45 H 3.536092 3.864927 6.737810 2.713841 2.043653 46 H 4.210918 4.653887 5.519034 2.609268 5.163143 47 H 3.469662 4.388378 6.610969 3.934995 5.954095 48 H 4.613223 3.479320 4.914875 3.342471 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457739 6.418050 0.000000 9 N 9.114867 11.203563 7.625499 0.000000 10 C 1.319911 1.359459 5.741824 9.892509 0.000000 11 C 2.203864 1.320521 5.641916 11.270493 2.087289 12 C 2.435438 3.601307 3.344720 9.965392 3.472420 13 C 3.303307 4.372496 2.957972 9.973681 4.272761 14 C 4.627373 5.866908 2.475138 10.039002 5.723436 15 C 5.746359 6.874851 3.182908 10.375895 6.757499 16 C 4.744601 6.429260 1.302479 8.885835 6.003437 17 C 6.063125 8.059999 2.305037 7.760479 7.381451 18 C 5.260531 7.368933 1.379567 6.862786 6.565683 19 C 8.190567 10.336690 6.483222 1.159634 9.053864 20 C 5.623842 7.852343 2.463277 5.388114 6.850056 21 C 6.506161 8.760149 3.726222 4.831173 7.694553 22 C 7.214883 9.469872 4.871030 3.508440 8.295387 23 C 7.143196 9.353019 5.080213 2.595390 8.127005 24 C 6.346001 8.504683 4.247562 3.510250 7.326867 25 C 5.535525 7.715283 2.868344 4.833078 6.648050 26 C 4.006490 4.281186 4.423666 11.317547 4.601619 27 C 4.350197 4.329990 5.192402 11.495547 4.677915 28 C 5.415351 4.865885 6.543590 12.811322 5.495191 29 C 6.108832 5.333367 7.212181 13.893688 6.176447 30 C 5.870047 5.289919 6.683888 13.756044 6.118633 31 C 4.887217 4.783457 5.352540 12.532893 5.380508 32 H 2.098875 2.150930 6.372607 9.604321 1.080692 33 H 3.231962 2.147882 6.119676 12.209849 3.147005 34 H 3.242370 4.981885 1.940932 8.135438 4.357409 35 H 5.105779 6.107527 3.316850 10.932714 6.143377 36 H 6.933331 8.957759 3.347534 7.717313 8.240888 37 H 6.868946 9.080733 4.065238 5.634844 8.084223 38 H 8.032336 10.272225 5.828227 3.489522 9.082995 39 H 6.610636 8.651941 4.887954 3.492841 7.467595 40 H 5.150365 7.212406 2.524451 5.647086 6.232796 41 H 4.139034 4.397028 4.943534 10.696290 4.476673 42 H 7.045740 6.041373 8.287062 14.896863 6.985852 43 H 6.668353 5.972387 7.441549 14.663991 6.893670 44 H 3.259714 3.972868 4.039768 10.880190 4.124337 45 H 2.514038 4.193957 2.734317 9.117751 3.749466 46 H 5.639132 6.896834 3.003297 9.653002 6.632615 47 H 6.652390 7.873259 3.486007 10.573372 7.727699 48 H 6.077912 6.861601 4.185710 11.333307 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341563 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836566 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967210 2.521453 1.506360 2.487618 17 C 7.216856 4.772959 4.810982 3.917131 4.685165 18 C 6.660100 4.353708 4.258093 3.669365 4.360601 19 C 10.316046 8.894110 8.894561 8.911585 9.277902 20 C 7.360510 5.317575 5.263890 4.932122 5.495779 21 C 8.329494 6.337107 6.494173 6.138176 6.787867 22 C 9.198825 7.409541 7.556973 7.334837 7.902973 23 C 9.201031 7.604555 7.592219 7.529714 7.943127 24 C 8.332477 6.780509 6.574048 6.590291 6.879196 25 C 7.369325 5.594503 5.325807 5.230665 5.568221 26 C 3.217588 2.512079 1.526222 2.538033 3.004595 27 C 3.594287 3.566209 2.532648 3.629439 3.683474 28 C 4.229626 4.701101 3.806255 4.779597 4.687585 29 C 4.541544 5.062633 4.350429 5.133935 5.129486 30 C 4.243711 4.382537 3.848957 4.427865 4.662692 31 C 3.587118 3.107755 2.563075 3.125043 3.627841 32 H 3.130627 4.458665 5.201512 6.632116 7.611727 33 H 1.080525 2.857290 3.530640 4.814853 5.834484 34 H 4.346103 2.647229 1.924677 2.497891 3.087362 35 H 4.881454 2.752515 2.166793 1.092306 2.155049 36 H 8.141573 5.731096 5.870008 4.953893 5.685166 37 H 8.568731 6.484835 6.781993 6.303489 7.067952 38 H 10.027190 8.261949 8.513437 8.264616 8.883906 39 H 8.584766 7.244496 6.919463 7.065963 7.216379 40 H 6.835281 5.128260 4.622236 4.608496 4.788866 41 H 3.891042 3.804668 2.724043 3.871315 3.833890 42 H 5.365181 6.107081 5.433258 6.185854 6.097884 43 H 4.904048 5.065637 4.698152 5.102206 5.376028 44 H 2.740754 1.090564 2.189779 2.811710 4.229967 45 H 3.310522 1.090418 2.180628 2.759273 4.195806 46 H 6.011861 4.217485 2.779037 2.168628 1.091927 47 H 6.795800 4.716810 3.511151 2.172376 1.092462 48 H 5.800221 4.242996 2.824066 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400000 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537983 4.938901 3.764605 2.454499 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243138 5.750798 10.267269 6.753485 27 C 4.883229 7.243201 6.559688 10.510813 7.371006 28 C 6.139045 8.536736 7.913701 11.847686 8.752718 29 C 6.585595 8.990660 8.553622 12.890562 9.543812 30 C 5.873351 8.211421 7.955668 12.701676 9.082106 31 C 4.526570 6.845382 6.597951 11.457352 7.748651 32 H 6.796880 7.995168 7.091418 8.860808 7.165895 33 H 5.699443 7.612942 7.191131 11.224691 8.043346 34 H 2.465331 4.208093 3.188219 7.078562 3.782467 35 H 2.119892 4.265964 4.328695 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939273 37 H 4.822890 2.753926 2.728914 4.585233 2.160665 38 H 6.860234 5.078122 4.649193 2.674221 3.403876 39 H 6.179577 5.875423 4.633396 2.675619 3.403750 40 H 3.776945 4.022119 2.685671 4.594856 2.150317 41 H 4.905701 7.147538 6.289743 9.754635 6.914171 42 H 7.651006 10.058591 9.631643 13.909767 10.615943 43 H 6.516165 8.768623 8.653596 13.591661 9.855013 44 H 3.360064 5.098156 4.953633 9.792525 6.061716 45 H 2.574937 3.925591 3.505193 8.033372 4.421375 46 H 2.772043 4.808922 4.204789 8.592095 5.104848 47 H 2.697992 4.502225 4.416593 9.465947 5.610549 48 H 3.440249 5.717164 5.413435 10.251440 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008934 9.046838 9.004999 7.912176 6.708803 27 C 8.684991 9.588928 9.348336 8.143253 7.066460 28 C 10.068215 10.972506 10.709578 9.484597 8.431902 29 C 10.821543 11.825499 11.689689 10.520373 9.386276 30 C 10.294521 11.398761 11.425346 10.350095 9.126754 31 C 8.937428 10.065865 10.152136 9.127179 7.871697 32 H 7.919853 8.351863 8.078739 7.333180 6.846647 33 H 9.042437 9.998600 10.057695 9.169813 8.123778 34 H 5.100136 5.985508 5.825321 4.715988 3.535714 35 H 6.793241 8.061650 8.386873 7.535408 6.162839 36 H 2.942327 4.261378 5.271729 5.279892 4.280023 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035975 8.663394 7.405614 6.430590 42 H 11.899696 12.892590 12.728958 11.540102 10.427802 43 H 11.020171 12.176571 12.286724 11.258013 10.001996 44 H 6.998791 8.151596 8.473064 7.720521 6.495908 45 H 5.339577 6.428682 6.726400 6.025623 4.851422 46 H 6.463743 7.450402 7.320617 6.160158 4.928933 47 H 6.816355 7.972986 8.115185 7.141703 5.825881 48 H 7.845059 8.947108 8.939462 7.825700 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574484 5.511310 6.296726 7.067106 7.117524 33 H 3.037157 3.513567 3.888579 3.882820 3.446254 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756840 4.038620 4.997269 5.053578 4.097526 36 H 7.296589 8.318244 9.606652 10.029991 9.206145 37 H 8.305447 9.122016 10.490550 11.129247 10.477952 38 H 10.017950 10.604739 11.989076 12.811819 12.339371 39 H 8.140782 8.187769 9.476528 10.605322 10.576462 40 H 5.904454 6.147501 7.491436 8.494949 8.326479 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747704 3.986254 4.920864 4.979270 4.051857 45 H 3.461145 4.469734 5.690342 6.120150 5.428713 46 H 3.332323 3.678974 4.773061 5.479255 5.251502 47 H 4.011559 4.744175 5.669409 5.993680 5.430012 48 H 2.669591 3.206084 3.958832 4.274841 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419453 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992942 4.912389 0.000000 35 H 2.821875 7.126039 4.730013 3.499228 0.000000 36 H 7.842616 8.806705 8.543743 5.247743 5.211171 37 H 9.099064 8.376334 9.216713 5.630110 6.805304 38 H 10.992033 9.096555 10.831975 7.005982 8.928821 39 H 9.429575 7.383566 9.447033 5.001417 8.073497 40 H 7.129135 6.497540 7.548203 2.760977 5.623677 41 H 3.366816 5.165712 4.088607 3.167176 4.521378 42 H 3.386801 7.828396 4.644967 6.929807 6.061192 43 H 2.135332 7.911375 3.972704 6.557250 4.570008 44 H 2.816147 5.159377 2.707783 3.629712 2.568558 45 H 4.111730 4.597304 3.801684 2.534804 3.068143 46 H 4.260624 7.379389 6.166125 2.657941 3.061181 47 H 4.436048 8.580406 6.760007 3.902089 2.514661 48 H 3.080709 7.836369 5.637052 3.751642 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745895 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795571 10.074078 7.347588 5.466951 42 H 11.093999 12.212349 13.883348 11.584470 9.516851 43 H 9.714080 11.119692 13.085288 11.536957 9.243457 44 H 5.988527 7.000844 8.948016 8.245531 6.077306 45 H 4.831417 5.443076 7.240846 6.601207 4.560222 46 H 5.819992 6.901562 8.477868 6.381184 4.040671 47 H 5.394377 7.007793 8.907640 7.552417 5.154209 48 H 6.715048 8.126554 9.938013 8.087113 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976007 4.531985 0.000000 45 H 4.538885 7.175202 6.084288 1.772636 0.000000 46 H 3.518177 6.439746 6.086294 4.761944 4.406861 47 H 4.912606 6.913858 6.011031 4.912791 4.850451 48 H 3.563293 5.176660 4.579751 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509187239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084655181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3051 2961. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000001210 0.000000682 2 9 0.000000384 0.000001552 0.000001005 3 9 -0.000000899 0.000000193 -0.000000331 4 8 -0.000000268 -0.000000102 -0.000000182 5 7 0.000001093 -0.000000197 0.000000415 6 7 0.000001147 -0.000000878 0.000000006 7 7 0.000001483 -0.000000809 0.000000152 8 7 -0.000000226 0.000000248 -0.000000018 9 7 -0.000000105 -0.000002784 -0.000001615 10 6 0.000001360 -0.000001214 -0.000000002 11 6 0.000001228 -0.000000200 0.000000510 12 6 0.000000729 0.000000229 0.000000462 13 6 -0.000000096 0.000000399 0.000000189 14 6 -0.000000405 0.000000946 0.000000318 15 6 -0.000001078 0.000001164 0.000000125 16 6 -0.000000182 0.000000614 0.000000271 17 6 0.000000070 0.000000593 0.000000394 18 6 -0.000000100 0.000000007 -0.000000038 19 6 -0.000000374 -0.000002233 -0.000001620 20 6 -0.000000084 -0.000000556 -0.000000358 21 6 0.000000188 -0.000000682 -0.000000323 22 6 0.000000380 -0.000001377 -0.000000689 23 6 -0.000000208 -0.000001682 -0.000001012 24 6 -0.000000480 -0.000001595 -0.000000930 25 6 -0.000000472 -0.000000990 -0.000000762 26 6 -0.000000215 0.000000659 0.000000281 27 6 -0.000000535 0.000000324 -0.000000029 28 6 -0.000000634 0.000000573 0.000000027 29 6 -0.000000415 0.000001077 0.000000421 30 6 -0.000000090 0.000001419 0.000000811 31 6 -0.000000022 0.000001151 0.000000684 32 1 0.000001525 -0.000001666 -0.000000248 33 1 0.000001220 0.000000196 0.000000710 34 1 -0.000000281 -0.000000218 -0.000000264 35 1 -0.000000130 0.000001318 0.000000722 36 1 0.000000229 0.000000609 0.000000473 37 1 0.000000477 -0.000000413 -0.000000030 38 1 0.000000436 -0.000001421 -0.000000633 39 1 -0.000000800 -0.000001858 -0.000001413 40 1 -0.000000726 -0.000000830 -0.000000809 41 1 -0.000000642 -0.000000121 -0.000000358 42 1 -0.000000508 0.000001233 0.000000460 43 1 0.000000100 0.000001846 0.000001082 44 1 0.000000896 0.000000642 0.000000807 45 1 0.000000849 0.000000099 0.000000426 46 1 -0.000001319 0.000000711 -0.000000198 47 1 -0.000001332 0.000001476 0.000000215 48 1 -0.000001201 0.000001339 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002784 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000238 RMS 0.000000052 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= -6.78D-11 DEPred=-1.96D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00038 0.00161 0.00342 Eigenvalues --- 0.00356 0.00647 0.00737 0.01012 0.01114 Eigenvalues --- 0.01348 0.01496 0.01570 0.01693 0.01715 Eigenvalues --- 0.01793 0.01912 0.02015 0.02070 0.02093 Eigenvalues --- 0.02124 0.02173 0.02186 0.02205 0.02272 Eigenvalues --- 0.02362 0.02413 0.02468 0.02568 0.02783 Eigenvalues --- 0.02980 0.03101 0.03396 0.03818 0.04119 Eigenvalues --- 0.04461 0.04856 0.05041 0.05167 0.05382 Eigenvalues --- 0.05544 0.05762 0.06051 0.06746 0.06972 Eigenvalues --- 0.07340 0.07887 0.08406 0.09284 0.09335 Eigenvalues --- 0.10929 0.11306 0.12308 0.12387 0.12899 Eigenvalues --- 0.13640 0.14085 0.14906 0.15213 0.15492 Eigenvalues --- 0.15692 0.15810 0.15868 0.16056 0.16288 Eigenvalues --- 0.16909 0.17347 0.18019 0.18513 0.19315 Eigenvalues --- 0.19764 0.20977 0.21449 0.21880 0.22147 Eigenvalues --- 0.22334 0.22892 0.23150 0.23859 0.24045 Eigenvalues --- 0.24305 0.24886 0.25202 0.26580 0.26842 Eigenvalues --- 0.27205 0.27629 0.27836 0.28655 0.29482 Eigenvalues --- 0.30535 0.31479 0.32352 0.32784 0.33332 Eigenvalues --- 0.33814 0.34143 0.34380 0.34539 0.34901 Eigenvalues --- 0.35025 0.35262 0.35366 0.35409 0.35549 Eigenvalues --- 0.35651 0.35863 0.36112 0.36221 0.36474 Eigenvalues --- 0.37051 0.37315 0.38122 0.38843 0.39742 Eigenvalues --- 0.40509 0.40876 0.42300 0.42779 0.43933 Eigenvalues --- 0.45102 0.45474 0.45787 0.46194 0.47125 Eigenvalues --- 0.47774 0.48330 0.48842 0.49288 0.50933 Eigenvalues --- 0.51963 0.52395 0.53151 0.55245 0.60104 Eigenvalues --- 0.61465 0.67222 1.25938 Eigenvalue 1 is 9.58D-09 Eigenvector: D64 D63 D68 D66 D74 1 0.27435 0.23678 0.22558 0.22061 -0.19289 D67 D65 D18 D15 D25 1 0.18802 0.18304 0.18234 0.17466 -0.17156 Eigenvalue 2 is 2.25D-05 Eigenvector: D57 D54 D58 D55 D60 1 0.22669 0.22516 0.21803 0.21650 0.20027 D61 D73 D59 D56 D70 1 0.19161 0.19031 0.18674 0.18521 0.18060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-2.46605592D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19073 0.10462 -0.01084 0.77939 -0.06391 Iteration 1 RMS(Cart)= 0.00038958 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 -0.00003 -0.00003 2.53907 R5 2.65188 0.00000 0.00000 -0.00005 -0.00005 2.65184 R6 1.83956 0.00000 0.00000 -0.00002 -0.00002 1.83954 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56900 0.00000 0.00000 0.00005 0.00005 2.56906 R12 2.49542 0.00000 0.00000 -0.00005 -0.00005 2.49538 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 R18 2.93589 0.00000 0.00000 0.00003 0.00003 2.93592 R19 2.06087 0.00000 0.00000 0.00003 0.00002 2.06089 R20 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06058 R21 2.95560 0.00000 0.00000 0.00004 0.00004 2.95564 R22 2.88414 0.00000 0.00000 0.00003 0.00003 2.88417 R23 2.90163 0.00000 0.00000 0.00002 0.00002 2.90165 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 -0.00001 -0.00001 2.58127 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 -0.00002 -0.00002 2.64560 R34 2.64479 0.00000 0.00000 0.00000 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64460 0.00000 0.00000 -0.00001 -0.00001 2.64458 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00004 0.00004 2.63364 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00002 0.00002 2.61744 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61576 R51 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04737 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11052 0.00000 0.00000 -0.00003 -0.00003 2.11049 A5 2.25784 0.00000 0.00000 0.00003 0.00003 2.25788 A6 1.78761 0.00000 0.00000 0.00001 0.00000 1.78762 A7 1.78547 0.00000 0.00000 -0.00001 -0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00001 0.00001 1.95826 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00003 0.00003 2.12251 A11 2.15088 0.00000 0.00000 -0.00002 -0.00002 2.15086 A12 1.92905 0.00000 0.00000 0.00002 0.00002 1.92907 A13 2.14425 0.00000 0.00000 -0.00002 -0.00002 2.14423 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00003 0.00004 1.95470 A16 1.90276 0.00000 0.00000 -0.00005 -0.00005 1.90270 A17 1.85839 0.00000 0.00000 0.00004 0.00004 1.85843 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 -0.00004 -0.00004 1.91782 A20 1.89778 0.00000 0.00000 0.00002 0.00002 1.89780 A21 1.91468 0.00000 0.00000 -0.00001 -0.00001 1.91467 A22 1.92935 0.00000 0.00000 -0.00003 -0.00003 1.92932 A23 1.86861 0.00000 0.00000 0.00002 0.00002 1.86864 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00003 0.00003 1.90769 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 -0.00005 -0.00005 1.94330 A28 1.92683 0.00000 0.00000 -0.00002 -0.00002 1.92680 A29 1.88490 0.00000 0.00000 0.00005 0.00005 1.88494 A30 1.91509 0.00000 0.00000 0.00004 0.00004 1.91514 A31 1.90282 0.00000 0.00000 -0.00002 -0.00002 1.90281 A32 1.88968 0.00000 0.00000 0.00001 0.00001 1.88969 A33 1.92179 0.00000 0.00000 0.00001 0.00002 1.92180 A34 1.92641 0.00000 0.00000 -0.00002 -0.00002 1.92639 A35 1.92847 0.00000 0.00000 -0.00001 -0.00001 1.92846 A36 1.89917 0.00000 0.00000 0.00001 0.00001 1.89919 A37 1.89597 0.00000 0.00000 0.00001 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 -0.00001 -0.00001 1.98454 A40 2.14462 0.00000 0.00000 0.00003 0.00003 2.14465 A41 2.15393 0.00000 0.00000 -0.00002 -0.00002 2.15392 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 -0.00002 -0.00002 2.11058 A44 2.24634 0.00000 0.00000 0.00001 0.00001 2.24635 A45 1.99294 0.00000 0.00000 -0.00001 0.00000 1.99293 A46 2.08169 0.00000 0.00000 -0.00003 -0.00003 2.08166 A47 2.20851 0.00000 0.00000 0.00004 0.00004 2.20854 A48 2.11368 0.00000 0.00000 0.00002 0.00002 2.11370 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 A51 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 A52 2.09973 0.00000 0.00000 0.00001 0.00001 2.09973 A53 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07678 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 A56 2.09473 0.00000 0.00000 -0.00002 -0.00002 2.09471 A57 2.09196 0.00000 0.00000 0.00008 0.00008 2.09204 A58 2.09376 0.00000 0.00000 -0.00007 -0.00007 2.09370 A59 2.09746 0.00000 0.00000 -0.00001 -0.00001 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 -0.00001 -0.00001 2.09457 A62 2.09986 0.00000 0.00000 0.00001 0.00001 2.09987 A63 2.10612 0.00000 0.00000 0.00001 0.00001 2.10613 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08468 A65 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09236 A66 2.09867 0.00000 0.00000 -0.00002 -0.00002 2.09865 A67 2.13997 0.00000 0.00000 0.00002 0.00001 2.13998 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04410 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 -0.00001 -0.00001 2.08827 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06982 A73 2.07586 0.00000 0.00000 0.00002 0.00002 2.07588 A74 2.13751 0.00000 0.00000 -0.00003 -0.00003 2.13749 A75 2.06264 0.00000 0.00000 0.00002 0.00002 2.06266 A76 2.10128 0.00000 0.00000 -0.00002 -0.00002 2.10126 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00001 0.00001 2.08138 A79 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11888 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 -0.00001 -0.00001 2.08419 A82 2.05135 0.00000 0.00000 0.00002 0.00002 2.05137 A83 2.14759 0.00000 0.00000 -0.00001 -0.00001 2.14758 A84 3.14081 0.00000 0.00000 -0.00003 -0.00003 3.14078 A85 3.14273 0.00000 0.00000 -0.00004 -0.00004 3.14269 D1 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D2 3.12823 0.00000 0.00001 0.00009 0.00010 3.12833 D3 0.00821 0.00000 0.00000 0.00001 0.00001 0.00822 D4 -3.11211 0.00000 0.00000 0.00001 0.00001 -3.11210 D5 1.24440 0.00000 0.00000 -0.00019 -0.00019 1.24421 D6 -0.87052 0.00000 0.00000 -0.00016 -0.00016 -0.87069 D7 -2.97054 0.00000 0.00000 -0.00015 -0.00015 -2.97069 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 -0.00002 -0.00001 3.08519 D10 -0.00701 0.00000 0.00000 0.00004 0.00004 -0.00697 D11 3.14065 0.00000 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-3.13699 D30 0.94172 0.00000 0.00000 0.00012 0.00011 0.94183 D31 3.06487 0.00000 0.00000 0.00007 0.00007 3.06494 D32 -1.10220 0.00000 0.00000 0.00008 0.00008 -1.10212 D33 3.06790 0.00000 0.00000 0.00007 0.00007 3.06797 D34 -1.09213 0.00000 0.00000 0.00003 0.00003 -1.09210 D35 1.02398 0.00000 0.00000 0.00004 0.00004 1.02402 D36 -1.11995 0.00000 0.00000 0.00007 0.00007 -1.11988 D37 1.00321 0.00000 0.00000 0.00003 0.00003 1.00323 D38 3.11932 0.00000 0.00000 0.00004 0.00003 3.11935 D39 -1.03719 0.00000 -0.00001 -0.00003 -0.00004 -1.03722 D40 1.09454 0.00000 -0.00001 -0.00003 -0.00004 1.09450 D41 -3.12573 0.00000 -0.00001 -0.00001 -0.00001 -3.12575 D42 3.13164 0.00000 -0.00001 0.00000 0.00000 3.13164 D43 -1.01982 0.00000 -0.00001 0.00000 0.00000 -1.01982 D44 1.04310 0.00000 0.00000 0.00002 0.00002 1.04312 D45 1.02736 0.00000 -0.00001 -0.00003 -0.00003 1.02733 D46 -3.12410 0.00000 -0.00001 -0.00003 -0.00003 -3.12413 D47 -1.06118 0.00000 0.00000 0.00000 -0.00001 -1.06119 D48 -0.03123 0.00000 0.00000 -0.00004 -0.00004 -0.03127 D49 -3.13942 0.00000 0.00000 -0.00014 -0.00014 -3.13956 D50 2.04157 0.00000 0.00000 -0.00002 -0.00003 2.04154 D51 -1.06663 0.00000 0.00000 -0.00013 -0.00013 -1.06676 D52 -2.13257 0.00000 0.00000 -0.00001 -0.00001 -2.13258 D53 1.04242 0.00000 0.00000 -0.00012 -0.00011 1.04231 D54 1.00485 0.00000 -0.00001 -0.00007 -0.00008 1.00477 D55 3.10197 0.00000 -0.00001 -0.00006 -0.00007 3.10190 D56 -1.08960 0.00000 -0.00001 -0.00008 -0.00009 -1.08969 D57 -1.13365 0.00000 -0.00001 -0.00004 -0.00004 -1.13369 D58 0.96347 0.00000 -0.00001 -0.00002 -0.00003 0.96344 D59 3.05509 0.00000 -0.00001 -0.00004 -0.00005 3.05504 D60 3.08272 0.00000 -0.00001 -0.00006 -0.00007 3.08266 D61 -1.10334 0.00000 -0.00001 -0.00005 -0.00005 -1.10339 D62 0.98827 0.00000 -0.00001 -0.00007 -0.00007 0.98820 D63 2.36779 0.00000 0.00000 0.00021 0.00021 2.36800 D64 -0.78838 0.00000 0.00000 0.00025 0.00026 -0.78812 D65 -1.76713 0.00000 0.00000 0.00016 0.00015 -1.76698 D66 1.35989 0.00000 0.00000 0.00020 0.00021 1.36010 D67 0.30781 0.00000 0.00000 0.00016 0.00016 0.30797 D68 -2.84836 0.00000 0.00000 0.00021 0.00021 -2.84815 D69 -0.01460 0.00000 0.00000 -0.00007 -0.00006 -0.01466 D70 3.13829 0.00000 0.00000 -0.00013 -0.00012 3.13816 D71 3.10361 0.00000 0.00000 -0.00006 -0.00007 3.10354 D72 -0.02670 0.00000 0.00000 -0.00012 -0.00012 -0.02682 D73 2.83211 0.00000 0.00000 -0.00018 -0.00018 2.83193 D74 -0.30781 0.00000 0.00000 -0.00021 -0.00021 -0.30801 D75 -0.32129 0.00000 0.00000 -0.00012 -0.00012 -0.32141 D76 2.82198 0.00000 0.00000 -0.00014 -0.00015 2.82183 D77 3.13136 0.00000 0.00000 0.00006 0.00005 3.13142 D78 -0.02954 0.00000 0.00000 0.00003 0.00003 -0.02951 D79 -0.01190 0.00000 0.00000 0.00008 0.00008 -0.01182 D80 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D81 -3.13499 0.00000 0.00000 -0.00001 -0.00001 -3.13499 D82 0.00074 0.00000 0.00000 -0.00008 -0.00008 0.00067 D83 0.00825 0.00000 0.00000 -0.00003 -0.00003 0.00822 D84 -3.13920 0.00000 0.00000 -0.00010 -0.00010 -3.13931 D85 0.00727 0.00000 0.00000 -0.00007 -0.00007 0.00720 D86 3.13901 0.00000 0.00000 0.00002 0.00002 3.13903 D87 -3.11526 0.00000 0.00000 -0.00004 -0.00004 -3.11530 D88 0.01648 0.00000 0.00000 0.00005 0.00005 0.01652 D89 3.13891 0.00000 0.00000 0.00005 0.00004 3.13895 D90 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D91 0.00714 0.00000 0.00000 -0.00004 -0.00005 0.00709 D92 -3.13068 0.00000 0.00000 -0.00008 -0.00008 -3.13076 D93 3.14069 0.00000 0.00000 0.00000 0.00001 3.14070 D94 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D95 -0.00468 0.00000 0.00000 0.00004 0.00004 -0.00464 D96 3.13965 0.00000 0.00000 0.00004 0.00004 3.13970 D97 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D98 -3.13576 0.00000 0.00000 0.00004 0.00005 -3.13571 D99 3.13879 0.00000 0.00000 -0.00003 -0.00003 3.13876 D100 0.00308 0.00000 0.00000 0.00004 0.00004 0.00312 D101 -3.10865 0.00000 0.00000 -0.00007 -0.00007 -3.10872 D102 0.02608 0.00000 0.00000 -0.00007 -0.00006 0.02601 D103 0.00134 0.00000 0.00000 0.00003 0.00003 0.00137 D104 3.13606 0.00000 0.00000 0.00003 0.00003 3.13610 D105 -0.02359 0.00000 0.00000 -0.00002 -0.00002 -0.02362 D106 3.10729 0.00000 -0.00001 0.00007 0.00006 3.10735 D107 -3.13277 0.00000 0.00000 -0.00012 -0.00012 -3.13289 D108 -0.00189 0.00000 0.00000 -0.00003 -0.00003 -0.00193 D109 3.13981 0.00000 0.00000 0.00003 0.00003 3.13983 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00002 0.00002 0.00516 D112 -3.13458 0.00000 0.00000 -0.00001 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00005 -0.00005 -3.14082 D114 -0.00012 0.00000 0.00000 -0.00003 -0.00004 -0.00016 D115 -0.00106 0.00000 0.00000 -0.00002 -0.00002 -0.00108 D116 3.13958 0.00000 0.00000 -0.00001 -0.00001 3.13957 D117 0.00054 0.00000 0.00000 0.00002 0.00002 0.00056 D118 3.14122 0.00000 0.00000 0.00005 0.00005 3.14127 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00003 0.00003 0.00062 D121 3.13203 0.00000 0.00000 0.00010 0.00009 3.13212 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D123 -0.00867 0.00000 0.00000 0.00006 0.00006 -0.00861 D124 -3.13974 0.00000 0.00000 -0.00002 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001995 0.000006 NO RMS Displacement 0.000390 0.000004 NO Predicted change in Energy=-1.678765D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992044 7.925544 6.672696 2 9 0 -2.016714 10.808371 2.836435 3 9 0 2.401900 9.484179 -0.008722 4 8 0 1.073320 8.394838 4.459958 5 7 0 1.118894 11.162409 5.088727 6 7 0 2.141304 10.899027 5.933484 7 7 0 2.716764 12.529339 4.475186 8 7 0 -0.509586 7.358072 6.484703 9 7 0 3.787231 4.285893 11.984360 10 6 0 3.070657 11.743258 5.526397 11 6 0 1.482796 12.129524 4.227837 12 6 0 -0.105817 10.394329 5.141651 13 6 0 -0.065504 9.168407 4.188112 14 6 0 -1.364114 8.315510 4.368247 15 6 0 -1.368588 7.099506 3.430675 16 6 0 -1.496894 7.856616 5.796857 17 6 0 -2.208275 7.236593 8.038041 18 6 0 -0.889583 7.008914 7.764117 19 6 0 2.997321 4.748875 11.272716 20 6 0 0.111070 6.432883 8.681616 21 6 0 -0.107101 6.404341 10.064207 22 6 0 0.833586 5.850204 10.917390 23 6 0 2.018083 5.321207 10.392414 24 6 0 2.251847 5.352868 9.013556 25 6 0 1.301949 5.905859 8.168953 26 6 0 0.056830 9.654372 2.746488 27 6 0 1.182341 9.332374 1.990291 28 6 0 1.304748 9.809478 0.695375 29 6 0 0.340977 10.608857 0.103244 30 6 0 -0.787502 10.936559 0.846416 31 6 0 -0.908057 10.458332 2.139774 32 1 0 4.036260 11.798387 6.008554 33 1 0 0.825698 12.505873 3.457055 34 1 0 0.919052 7.959977 5.317097 35 1 0 -2.220650 8.950712 4.131583 36 1 0 -2.756479 7.022984 8.943389 37 1 0 -1.010011 6.833362 10.484732 38 1 0 0.659541 5.833425 11.987101 39 1 0 3.171042 4.943945 8.609969 40 1 0 1.477137 5.927195 7.099852 41 1 0 1.958670 8.715458 2.422327 42 1 0 0.472054 10.964921 -0.911295 43 1 0 -1.573399 11.558545 0.434946 44 1 0 -0.944738 11.045641 4.893934 45 1 0 -0.215917 10.058366 6.173158 46 1 0 -0.486010 6.482582 3.611707 47 1 0 -2.262224 6.493714 3.597740 48 1 0 -1.361233 7.421382 2.386913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896821 0.000000 3 F 8.727275 5.419646 0.000000 4 O 4.652272 4.243734 4.787577 0.000000 5 N 5.466815 3.876880 5.517839 2.838463 0.000000 6 N 5.978236 5.185465 6.113879 3.095615 1.352149 7 N 7.656009 5.296513 5.429325 4.449184 2.190461 8 N 2.553422 5.242695 7.427089 2.771294 4.367342 9 N 9.349835 12.645672 13.144404 8.992518 10.097339 10 C 7.255708 5.830201 6.015664 4.042099 2.082863 11 C 6.608705 3.990992 5.078487 3.764230 1.344942 12 C 4.095034 3.022743 5.800290 2.419304 1.446605 13 C 4.035159 2.885088 4.878648 1.403292 2.487960 14 C 2.848283 2.997781 5.891223 2.440448 3.845680 15 C 3.718689 3.811675 5.633178 2.949614 5.044192 16 C 1.734163 4.212739 7.180133 2.946690 4.274583 17 C 1.718463 6.312765 9.542314 4.991300 5.931319 18 C 2.540030 6.323634 8.796467 4.085491 5.333218 19 C 8.192918 11.533814 12.249428 7.962945 9.105143 20 C 3.986617 7.605162 9.491063 4.753692 6.024365 21 C 4.705243 8.676566 10.827945 6.063257 6.992688 22 C 6.079466 9.899973 11.620900 6.944859 7.891402 23 C 6.761675 10.172579 11.209874 6.747875 7.940861 24 C 6.292590 9.281161 9.924301 5.601586 7.102016 25 C 4.975569 7.967678 8.993811 4.472575 6.095294 26 C 5.263040 2.374740 3.622086 2.357044 2.981314 27 C 6.428808 3.623324 2.346577 2.643883 3.599077 28 C 7.598684 4.076032 1.343620 4.028257 4.600707 29 C 7.840083 3.615086 2.350498 4.941575 5.076082 30 C 6.918942 2.342557 3.607348 4.793818 4.656454 31 C 5.595123 1.355354 4.064582 3.683356 3.646996 32 H 8.052146 6.905140 6.650887 4.770881 3.124351 33 H 6.774579 3.368380 4.860726 4.238837 2.133826 34 H 4.139505 4.783905 5.734665 0.973443 3.216778 35 H 2.846625 2.273740 6.228538 3.356645 4.118286 36 H 2.454822 7.222970 10.621048 6.053966 6.856514 37 H 4.433163 8.678167 11.348151 6.563259 7.238076 38 H 6.778933 10.753934 12.659526 7.961779 8.729068 39 H 7.115237 9.728207 9.771753 5.790656 7.435035 40 H 4.914208 7.362716 8.002446 3.636120 5.619646 41 H 6.572607 4.511701 2.587931 2.244678 3.715168 42 H 8.874385 4.501550 2.594521 5.984747 6.038018 43 H 7.356682 2.554690 4.505867 5.763235 5.391015 44 H 4.134061 2.332109 6.137931 3.359710 2.076092 45 H 3.536291 3.865112 6.737826 2.713763 2.043678 46 H 4.210938 4.653660 5.518797 2.609169 5.163146 47 H 3.469600 4.388181 6.610864 3.934914 5.954135 48 H 4.613205 3.478997 4.914812 3.342482 5.238903 6 7 8 9 10 6 N 0.000000 7 N 2.261792 0.000000 8 N 4.457513 6.417904 0.000000 9 N 9.113491 11.202142 7.625428 0.000000 10 C 1.319903 1.359488 5.741633 9.890959 0.000000 11 C 2.203858 1.320496 5.641789 11.269278 2.087286 12 C 2.435420 3.601306 3.344499 9.964511 3.472409 13 C 3.303236 4.372561 2.957846 9.973164 4.272747 14 C 4.627362 5.866971 2.475135 10.038892 5.723457 15 C 5.746281 6.874895 3.183053 10.376147 6.757468 16 C 4.744619 6.429313 1.302480 8.885788 6.003470 17 C 6.063120 8.059969 2.305030 7.760552 7.381431 18 C 5.260273 7.368711 1.379568 6.862790 6.565433 19 C 8.189294 10.335412 6.483161 1.159633 9.052456 20 C 5.623212 7.851781 2.463253 5.388121 6.849427 21 C 6.505413 8.759394 3.726184 4.831214 7.693758 22 C 7.213879 9.468854 4.870984 3.508492 8.294298 23 C 7.142080 9.351947 5.080170 2.595391 8.125809 24 C 6.344993 8.503804 4.247523 3.510202 7.325832 25 C 5.534759 7.714668 2.868323 4.833038 6.647305 26 C 4.006387 4.281247 4.423581 11.317011 4.601575 27 C 4.350033 4.330097 5.192324 11.494949 4.677836 28 C 5.415232 4.866047 6.543510 12.810695 5.495154 29 C 6.108770 5.333525 7.212078 13.893072 6.176456 30 C 5.870058 5.290067 6.683793 13.755485 6.118691 31 C 4.887234 4.783571 5.352457 12.532383 5.380559 32 H 2.098891 2.150947 6.372427 9.602596 1.080695 33 H 3.231946 2.147854 6.119599 12.208755 3.146999 34 H 3.242198 4.981933 1.940772 8.134971 4.357342 35 H 5.105822 6.107593 3.316838 10.932579 6.143431 36 H 6.933363 8.957744 3.347529 7.717468 8.240895 37 H 6.868353 9.080068 4.065215 5.634893 8.083565 38 H 8.031327 10.271139 5.828189 3.489600 9.081867 39 H 6.609609 8.651069 4.887923 3.492740 7.466536 40 H 5.149820 7.212063 2.524457 5.647020 6.232308 41 H 4.138786 4.397115 4.943448 10.695661 4.476532 42 H 7.045689 6.041548 8.286963 14.896232 6.985873 43 H 6.668426 5.972561 7.441453 14.663451 6.893783 44 H 3.259726 3.972821 4.039563 10.879332 4.124327 45 H 2.514089 4.193976 2.734025 9.116837 3.749497 46 H 5.639008 6.896856 3.003522 9.653360 6.632543 47 H 6.652334 7.873310 3.486174 10.573825 7.727682 48 H 6.077824 6.861645 4.185833 11.333533 6.940938 11 12 13 14 15 11 C 0.000000 12 C 2.523817 0.000000 13 C 3.341709 1.553624 0.000000 14 C 4.761440 2.550089 1.564056 0.000000 15 C 5.836689 3.921465 2.559705 1.535489 0.000000 16 C 5.440415 2.967217 2.521455 1.506367 2.487669 17 C 7.216816 4.772913 4.810960 3.917150 4.685263 18 C 6.659888 4.353464 4.257972 3.669374 4.360776 19 C 10.314945 8.893288 8.894087 8.911492 9.278159 20 C 7.359993 5.317090 5.263635 4.932100 5.496012 21 C 8.328789 6.336527 6.493866 6.138128 6.788104 22 C 9.197905 7.408826 7.556588 7.334773 7.903241 23 C 9.200094 7.603817 7.591814 7.529654 7.943406 24 C 8.331723 6.779864 6.573687 6.590244 6.879452 25 C 7.368793 5.593990 5.325528 5.230648 5.568468 26 C 3.217786 2.512130 1.526239 2.538057 3.004541 27 C 3.594570 3.566254 2.532670 3.629479 3.683428 28 C 4.229965 4.701183 3.806281 4.779618 4.687487 29 C 4.541855 5.062726 4.350433 5.133909 5.129322 30 C 4.243988 4.382665 3.848971 4.427829 4.662513 31 C 3.587349 3.107886 2.563101 3.125022 3.627702 32 H 3.130620 4.458666 5.201468 6.632124 7.611656 33 H 1.080519 2.857307 3.530915 4.815048 5.834756 34 H 4.346196 2.647113 1.924646 2.497912 3.087441 35 H 4.881560 2.752596 2.166850 1.092312 2.155050 36 H 8.141538 5.731072 5.869996 4.953911 5.685254 37 H 8.568089 6.484332 6.781737 6.303455 7.068177 38 H 10.026205 8.261223 8.513050 8.264555 8.884182 39 H 8.584044 7.243875 6.919114 7.065926 7.216632 40 H 6.835012 5.127922 4.622059 4.608516 4.789083 41 H 3.891293 3.804660 2.724048 3.871363 3.833889 42 H 5.365498 6.107181 5.433266 6.185826 6.097712 43 H 4.904321 5.065794 4.698165 5.102149 5.375813 44 H 2.740695 1.090577 2.189805 2.811732 4.229983 45 H 3.310528 1.090412 2.180609 2.759277 4.195797 46 H 6.011968 4.217468 2.778979 2.168650 1.091930 47 H 6.795922 4.716838 3.511141 2.172378 1.092466 48 H 5.800354 4.243002 2.824063 2.173742 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.431748 0.000000 18 C 2.226552 1.365951 0.000000 19 C 7.735700 6.614386 5.703163 0.000000 20 C 3.596442 2.537617 1.474762 4.228490 0.000000 21 C 4.717087 3.035281 2.503638 3.720013 1.399990 22 C 5.972996 4.411989 3.775586 2.453759 2.420791 23 C 6.316842 5.203256 4.267414 1.435759 2.792732 24 C 5.537957 4.938901 3.764594 2.454453 2.420649 25 C 4.155215 3.756284 2.486651 3.721054 1.399561 26 C 3.866618 6.243148 5.750717 10.266789 6.753271 27 C 4.883247 7.243194 6.559604 10.510282 7.370787 28 C 6.139054 8.536733 7.913618 11.847137 8.752503 29 C 6.585577 8.990654 8.553528 12.890021 9.543588 30 C 5.873343 8.211444 7.955589 12.701183 9.081899 31 C 4.526578 6.845416 6.597883 11.456898 7.748455 32 H 6.796923 7.995186 7.091190 8.859257 7.165264 33 H 5.699535 7.612867 7.190934 11.223704 8.042881 34 H 2.465288 4.207968 3.188038 7.078119 3.782173 35 H 2.119907 4.266002 4.328697 9.791753 5.699051 36 H 3.490295 1.079727 2.208208 6.610866 2.939317 37 H 4.822890 2.754039 2.728931 4.585272 2.160656 38 H 6.860221 5.078220 4.649210 2.674287 3.403880 39 H 6.179553 5.875406 4.633383 2.675528 3.403748 40 H 3.776946 4.022062 2.685652 4.594801 2.150311 41 H 4.905709 7.147497 6.289638 9.754074 6.913932 42 H 7.650988 10.058589 9.631553 13.909217 10.615725 43 H 6.516151 8.768659 8.653525 13.591186 9.854816 44 H 3.360063 5.098115 4.953398 9.791729 6.061254 45 H 2.574919 3.925517 3.504873 8.032502 4.420793 46 H 2.772136 4.809071 4.205045 8.592461 5.105188 47 H 2.698027 4.502338 4.416817 9.466389 5.610884 48 H 3.440284 5.717244 5.413585 10.251672 6.539732 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407759 1.399453 0.000000 24 C 2.788207 2.425570 1.398891 0.000000 25 C 2.413689 2.788614 2.407996 1.386167 0.000000 26 C 8.008657 9.046473 9.004611 7.911838 6.708561 27 C 8.684709 9.588547 9.347919 8.142884 7.066199 28 C 10.067934 10.972121 10.709155 9.484224 8.431644 29 C 10.821253 11.825108 11.689266 10.520005 9.386017 30 C 10.294252 11.398397 11.424954 10.349755 9.126516 31 C 8.937171 10.065520 10.151769 9.126863 7.871476 32 H 7.919059 8.350729 8.077446 7.332045 6.845850 33 H 9.041752 9.997729 10.056859 9.169192 8.123360 34 H 5.099809 5.985125 5.824931 4.715630 3.535405 35 H 6.793168 8.061556 8.386785 7.535341 6.162807 36 H 2.942475 4.261532 5.271827 5.279919 4.280018 37 H 1.084503 2.133692 3.385925 3.872459 3.401213 38 H 2.147371 1.083907 2.156625 3.407102 3.872491 39 H 3.872181 3.407227 2.156096 1.083983 2.147855 40 H 3.394832 3.872168 3.391284 2.142963 1.083570 41 H 8.246636 9.035573 8.662953 7.405218 6.430306 42 H 11.899410 12.892200 12.728532 11.539734 10.427547 43 H 11.019915 12.176221 12.286346 11.257685 10.001767 44 H 6.998216 8.150891 8.472351 7.719916 6.495437 45 H 5.338915 6.427894 6.725589 6.024901 4.850817 46 H 6.464089 7.450787 7.321014 6.160526 4.929289 47 H 6.816725 7.973419 8.115626 7.142089 5.826224 48 H 7.845258 8.947339 8.939718 7.825951 6.543801 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405914 1.385431 0.000000 29 C 2.824627 2.428630 1.385092 0.000000 30 C 2.442780 2.786062 2.381309 1.390381 0.000000 31 C 1.394798 2.379052 2.720993 2.393783 1.384200 32 H 5.574381 5.511126 6.296570 7.067020 7.117520 33 H 3.037617 3.514212 3.889333 3.883513 3.446824 34 H 3.197254 3.608384 4.992968 5.876648 5.635544 35 H 2.756908 4.038705 4.997342 5.053601 4.097539 36 H 7.296608 8.318242 9.606657 10.029999 9.206189 37 H 8.305219 9.121787 10.490323 11.129008 10.477732 38 H 10.017576 10.604347 11.988677 12.811412 12.338994 39 H 8.140446 8.187392 9.476142 10.604946 10.576118 40 H 5.904312 6.147338 7.491272 8.494783 8.326330 41 H 2.145608 1.081632 2.146359 3.402945 3.867589 42 H 3.907598 3.404250 2.147048 1.083168 2.162598 43 H 3.409802 3.868983 3.377985 2.162584 1.083424 44 H 2.747780 3.986338 4.920995 4.979413 4.052040 45 H 3.461165 4.469739 5.690384 6.120214 5.428822 46 H 3.332196 3.678817 4.772844 5.478993 5.251252 47 H 4.011535 4.744145 5.669330 5.993544 5.429868 48 H 2.669540 3.206083 3.958757 4.274653 3.880562 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988906 4.161537 0.000000 34 H 4.435706 4.992844 4.912600 0.000000 35 H 2.821900 7.126092 4.730158 3.499246 0.000000 36 H 7.842669 8.806761 8.543648 5.247616 5.211212 37 H 9.098853 8.375708 9.216043 5.629830 6.805242 38 H 10.991677 9.095385 10.831013 7.005606 8.928725 39 H 9.429260 7.382367 9.446477 5.001092 8.073442 40 H 7.129006 6.496995 7.548069 2.760775 5.623691 41 H 3.366833 5.165448 4.089197 3.167215 4.521461 42 H 3.386792 7.828316 4.645651 6.929817 6.061213 43 H 2.135319 7.911441 3.973190 6.557240 4.569994 44 H 2.816324 5.159393 2.707645 3.629614 2.568630 45 H 4.111838 4.597366 3.801640 2.534606 3.068205 46 H 4.260434 7.379267 6.166403 2.658053 3.061194 47 H 4.435948 8.580355 6.760260 3.902132 2.514668 48 H 3.080504 7.836286 5.637368 3.751768 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.337059 0.000000 38 H 4.727412 2.458534 0.000000 39 H 6.290396 4.956393 4.301608 0.000000 40 H 4.745828 4.297029 4.956053 2.473166 0.000000 41 H 8.223220 8.795323 10.073666 7.347181 5.466765 42 H 11.094011 12.212113 13.882939 11.584091 9.516688 43 H 9.714144 11.119485 13.084926 11.536623 9.243313 44 H 5.988511 7.000326 8.947285 8.244953 6.077009 45 H 4.831375 5.442509 7.240061 6.600519 4.559799 46 H 5.820128 6.901890 8.478261 6.381540 4.040984 47 H 5.394476 7.008142 8.908090 7.552788 5.154469 48 H 6.715118 8.126733 9.938246 8.087376 5.700941 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950589 2.519649 0.000000 44 H 4.468598 5.976161 4.532203 0.000000 45 H 4.538828 7.175278 6.084436 1.772655 0.000000 46 H 3.518070 6.439472 6.086019 4.761937 4.406837 47 H 4.912605 6.913709 6.010846 4.912834 4.850453 48 H 3.563375 5.176464 4.579443 4.426497 4.754060 46 47 48 46 H 0.000000 47 H 1.776304 0.000000 48 H 1.774115 1.771569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322471 0.0729855 0.0655190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5686764132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5262233991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000627 -0.000150 0.000124 Rot= 1.000000 0.000004 0.000006 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1111 589. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3128 1507. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001018 0.000003370 -0.000004289 2 9 0.000002515 0.000007829 0.000001937 3 9 0.000008214 0.000000024 -0.000007710 4 8 0.000017711 0.000002953 -0.000017501 5 7 0.000000791 -0.000013962 0.000011945 6 7 0.000002770 0.000001438 0.000002547 7 7 0.000021569 0.000000390 0.000027204 8 7 -0.000001607 0.000008198 0.000006057 9 7 0.000002324 -0.000005639 -0.000001866 10 6 0.000007028 0.000004613 -0.000022985 11 6 -0.000019624 -0.000003529 -0.000007468 12 6 -0.000011435 0.000009519 -0.000017352 13 6 -0.000014015 0.000014241 -0.000001702 14 6 0.000002144 -0.000000185 -0.000003934 15 6 -0.000007168 0.000000831 0.000005298 16 6 0.000000562 -0.000004047 -0.000002853 17 6 -0.000003309 0.000000846 0.000003874 18 6 0.000003952 -0.000002963 -0.000005222 19 6 -0.000009517 0.000005303 0.000005933 20 6 -0.000002164 -0.000008417 -0.000003159 21 6 0.000001776 0.000003453 0.000008394 22 6 -0.000001898 -0.000009028 0.000006027 23 6 0.000008394 -0.000006748 -0.000009924 24 6 -0.000000827 0.000000390 0.000000374 25 6 -0.000000964 -0.000003926 -0.000007571 26 6 0.000011890 -0.000008080 -0.000001920 27 6 -0.000012144 0.000006246 0.000012540 28 6 -0.000019378 0.000006080 0.000009742 29 6 0.000014006 -0.000002976 -0.000008490 30 6 -0.000002783 0.000003632 -0.000000506 31 6 0.000003575 -0.000009521 0.000011716 32 1 -0.000002469 -0.000002347 0.000000592 33 1 0.000000640 -0.000002767 -0.000007228 34 1 -0.000002659 -0.000007276 0.000010837 35 1 0.000005183 0.000000041 0.000002952 36 1 0.000001985 0.000001494 0.000002665 37 1 -0.000003034 0.000001931 0.000000161 38 1 -0.000000361 0.000001726 -0.000002025 39 1 0.000001310 -0.000002163 -0.000003983 40 1 0.000001048 0.000002005 -0.000002454 41 1 -0.000001174 -0.000000160 -0.000000372 42 1 -0.000001857 0.000000530 0.000001963 43 1 -0.000003584 0.000005470 -0.000000835 44 1 0.000002939 -0.000006735 0.000002551 45 1 0.000001582 0.000003563 0.000004468 46 1 -0.000003319 0.000002673 0.000000530 47 1 0.000001330 0.000001515 -0.000001003 48 1 -0.000000967 0.000000165 0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027204 RMS 0.000007270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020768 RMS 0.000004375 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 1.52D-08 DEPred=-1.68D-10 R=-9.05D+01 Trust test=-9.05D+01 RLast= 1.09D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00004 0.00112 0.00240 0.00381 Eigenvalues --- 0.00394 0.00700 0.00750 0.00936 0.01266 Eigenvalues --- 0.01355 0.01512 0.01562 0.01658 0.01771 Eigenvalues --- 0.01880 0.01936 0.02048 0.02072 0.02094 Eigenvalues --- 0.02165 0.02177 0.02190 0.02221 0.02282 Eigenvalues --- 0.02328 0.02394 0.02524 0.02691 0.02730 Eigenvalues --- 0.02792 0.03174 0.03464 0.03934 0.04112 Eigenvalues --- 0.04501 0.04803 0.05096 0.05177 0.05342 Eigenvalues --- 0.05390 0.05523 0.05881 0.06564 0.06929 Eigenvalues --- 0.07485 0.07742 0.08189 0.08444 0.08938 Eigenvalues --- 0.10720 0.11458 0.12432 0.12943 0.13166 Eigenvalues --- 0.13854 0.14290 0.14796 0.15057 0.15521 Eigenvalues --- 0.15660 0.15742 0.15884 0.16091 0.16247 Eigenvalues --- 0.16559 0.16767 0.17660 0.18872 0.19646 Eigenvalues --- 0.19889 0.20362 0.21371 0.21702 0.21870 Eigenvalues --- 0.22173 0.22715 0.23120 0.23637 0.23990 Eigenvalues --- 0.24200 0.24552 0.25065 0.26341 0.26731 Eigenvalues --- 0.27034 0.27567 0.28033 0.29159 0.29931 Eigenvalues --- 0.30301 0.31577 0.32203 0.33010 0.33529 Eigenvalues --- 0.33780 0.34217 0.34485 0.34598 0.34993 Eigenvalues --- 0.35023 0.35222 0.35381 0.35417 0.35545 Eigenvalues --- 0.35646 0.35908 0.36054 0.36118 0.36438 Eigenvalues --- 0.37082 0.37293 0.38206 0.39016 0.40110 Eigenvalues --- 0.40666 0.41241 0.42005 0.42716 0.43460 Eigenvalues --- 0.44977 0.45293 0.45938 0.46262 0.47030 Eigenvalues --- 0.47826 0.48531 0.48841 0.49146 0.50402 Eigenvalues --- 0.51761 0.52628 0.53128 0.55224 0.59932 Eigenvalues --- 0.62015 0.66783 1.25982 Eigenvalue 1 is 2.70D-07 Eigenvector: D63 D64 D65 D67 D66 1 0.33352 0.29263 0.29081 0.28025 0.24992 D68 D71 D4 D50 D12 1 0.23936 -0.13575 0.12793 0.12369 -0.12303 Eigenvalue 2 is 4.44D-05 Eigenvector: D73 D57 D14 D65 D58 1 -0.21437 -0.18086 -0.18040 0.17459 -0.17232 D67 D36 D33 D38 D59 1 0.16051 -0.15787 -0.15452 -0.15147 -0.15143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-9.71077416D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00540 0.11593 0.33368 0.04736 0.49764 Iteration 1 RMS(Cart)= 0.00039992 RMS(Int)= 0.00000002 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 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24742 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53907 0.00001 0.00003 0.00000 0.00003 2.53911 R5 2.65184 0.00001 0.00005 0.00000 0.00004 2.65188 R6 1.83954 0.00001 0.00002 0.00000 0.00002 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49426 0.00000 0.00001 0.00000 0.00001 2.49427 R11 2.56906 -0.00002 -0.00005 0.00000 -0.00005 2.56901 R12 2.49538 0.00002 0.00005 0.00000 0.00005 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93592 -0.00001 -0.00003 0.00000 -0.00003 2.93589 R19 2.06089 -0.00001 -0.00002 0.00000 -0.00002 2.06087 R20 2.06058 0.00000 0.00001 0.00000 0.00001 2.06059 R21 2.95564 0.00000 -0.00004 0.00000 -0.00004 2.95560 R22 2.88417 -0.00001 -0.00003 0.00000 -0.00003 2.88414 R23 2.90165 0.00000 -0.00002 0.00000 -0.00002 2.90163 R24 2.84662 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06417 -0.00001 -0.00001 0.00000 -0.00001 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06344 R27 2.06446 0.00000 -0.00001 0.00000 -0.00001 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58127 0.00000 0.00001 0.00000 0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00001 2.78690 R32 2.71319 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64560 0.00001 0.00002 0.00000 0.00002 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00001 2.64479 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61839 R36 2.04941 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64458 0.00000 0.00001 0.00000 0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00001 0.00000 0.00000 0.00000 2.64352 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04766 R43 2.63364 -0.00002 -0.00004 0.00000 -0.00004 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61744 -0.00001 -0.00002 0.00000 -0.00002 2.61743 R48 2.62744 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61576 0.00001 0.00001 0.00000 0.00001 2.61577 R51 2.04737 0.00001 0.00001 0.00000 0.00001 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 -0.00001 0.00000 1.86316 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11049 0.00001 0.00003 0.00000 0.00003 2.11052 A5 2.25788 -0.00001 -0.00003 0.00000 -0.00004 2.25784 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00001 0.00000 0.00001 1.78547 A8 1.95826 0.00000 -0.00001 0.00000 -0.00001 1.95825 A9 2.00980 0.00000 0.00001 0.00000 0.00001 2.00981 A10 2.12251 0.00000 -0.00003 0.00000 -0.00003 2.12247 A11 2.15086 0.00000 0.00002 0.00000 0.00002 2.15088 A12 1.92907 -0.00001 -0.00002 0.00000 -0.00002 1.92905 A13 2.14423 0.00000 0.00002 0.00000 0.00002 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95470 -0.00001 -0.00004 0.00000 -0.00003 1.95466 A16 1.90270 0.00001 0.00005 0.00000 0.00005 1.90276 A17 1.85843 0.00000 -0.00004 0.00000 -0.00004 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91782 0.00001 0.00004 0.00000 0.00004 1.91785 A20 1.89780 0.00000 -0.00002 0.00000 -0.00002 1.89778 A21 1.91467 0.00001 0.00001 0.00000 0.00001 1.91468 A22 1.92932 0.00000 0.00003 0.00000 0.00003 1.92934 A23 1.86864 0.00000 -0.00002 0.00000 -0.00002 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90769 -0.00001 -0.00003 0.00000 -0.00002 1.90767 A26 1.92727 0.00001 0.00001 0.00000 0.00001 1.92727 A27 1.94330 0.00001 0.00005 0.00000 0.00005 1.94335 A28 1.92680 0.00001 0.00002 0.00000 0.00002 1.92682 A29 1.88494 -0.00001 -0.00005 0.00000 -0.00004 1.88490 A30 1.91514 -0.00001 -0.00004 0.00000 -0.00004 1.91510 A31 1.90281 0.00000 0.00002 0.00000 0.00002 1.90282 A32 1.88969 0.00000 -0.00001 0.00000 -0.00001 1.88968 A33 1.92180 0.00000 -0.00001 0.00000 -0.00001 1.92179 A34 1.92639 0.00000 0.00001 0.00000 0.00001 1.92640 A35 1.92846 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89919 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98454 0.00000 0.00001 0.00000 0.00001 1.98455 A40 2.14465 -0.00001 -0.00003 0.00000 -0.00003 2.14462 A41 2.15392 0.00001 0.00002 0.00000 0.00002 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11058 0.00000 0.00002 0.00000 0.00002 2.11059 A44 2.24635 0.00000 -0.00001 0.00000 -0.00001 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08166 0.00001 0.00003 0.00000 0.00003 2.08169 A47 2.20854 -0.00001 -0.00004 0.00000 -0.00004 2.20850 A48 2.11370 -0.00001 -0.00002 0.00000 -0.00002 2.11368 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07908 0.00000 0.00001 0.00000 0.00001 2.07909 A51 2.10651 0.00000 -0.00001 0.00000 -0.00001 2.10650 A52 2.09973 0.00000 -0.00001 0.00000 -0.00001 2.09973 A53 2.07678 0.00000 0.00001 0.00000 0.00002 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10002 0.00000 -0.00001 0.00000 -0.00002 2.10000 A56 2.09471 0.00000 0.00002 0.00000 0.00002 2.09473 A57 2.09204 -0.00001 -0.00007 0.00000 -0.00008 2.09196 A58 2.09370 0.00001 0.00007 0.00000 0.00007 2.09376 A59 2.09745 0.00000 0.00001 0.00000 0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09457 0.00000 0.00001 0.00000 0.00002 2.09459 A62 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09985 A63 2.10613 0.00000 -0.00001 0.00000 -0.00001 2.10612 A64 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 A66 2.09865 0.00000 0.00002 0.00000 0.00002 2.09867 A67 2.13998 0.00000 -0.00002 0.00000 -0.00002 2.13997 A68 2.04410 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08827 0.00000 0.00001 0.00000 0.00001 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06982 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07588 -0.00001 -0.00002 0.00000 -0.00002 2.07586 A74 2.13749 0.00001 0.00003 0.00000 0.00003 2.13751 A75 2.06266 -0.00001 -0.00002 0.00000 -0.00002 2.06264 A76 2.10126 0.00000 0.00002 0.00000 0.00002 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 -0.00001 0.00000 -0.00001 2.08137 A79 2.11888 0.00000 0.00001 0.00000 0.00001 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08419 0.00000 0.00001 0.00000 0.00001 2.08420 A82 2.05137 0.00000 -0.00002 0.00000 -0.00002 2.05135 A83 2.14758 0.00000 0.00001 0.00000 0.00001 2.14759 A84 3.14078 0.00000 0.00003 -0.00001 0.00002 3.14080 A85 3.14269 0.00000 0.00004 0.00001 0.00005 3.14274 D1 -0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00008 D2 3.12833 0.00000 -0.00010 0.00001 -0.00009 3.12824 D3 0.00822 0.00000 -0.00001 0.00000 -0.00001 0.00821 D4 -3.11210 0.00000 -0.00001 0.00000 0.00000 -3.11210 D5 1.24421 0.00000 0.00019 0.00001 0.00020 1.24441 D6 -0.87069 0.00000 0.00016 0.00000 0.00017 -0.87052 D7 -2.97069 0.00000 0.00015 0.00001 0.00016 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08519 0.00000 0.00001 -0.00001 0.00000 3.08519 D10 -0.00697 0.00000 -0.00004 0.00000 -0.00004 -0.00701 D11 3.14081 0.00000 -0.00016 0.00000 -0.00016 3.14065 D12 -3.07967 0.00000 -0.00006 0.00001 -0.00005 -3.07972 D13 0.06810 0.00000 -0.00018 0.00002 -0.00017 0.06794 D14 -1.59299 0.00000 -0.00019 0.00003 -0.00017 -1.59316 D15 2.54832 0.00000 -0.00021 0.00002 -0.00018 2.54813 D16 0.50372 0.00000 -0.00019 0.00002 -0.00017 0.50356 D17 1.47293 0.00000 -0.00017 0.00001 -0.00016 1.47277 D18 -0.66894 0.00000 -0.00018 0.00000 -0.00018 -0.66912 D19 -2.71354 0.00000 -0.00017 0.00001 -0.00016 -2.71370 D20 -0.00276 0.00000 0.00004 -0.00001 0.00004 -0.00272 D21 3.13205 0.00000 -0.00004 0.00000 -0.00004 3.13200 D22 -0.00123 -0.00001 -0.00007 0.00000 -0.00006 -0.00129 D23 -3.13591 0.00000 0.00002 0.00000 0.00002 -3.13588 D24 0.00485 0.00000 0.00006 0.00000 0.00006 0.00491 D25 3.13998 0.00001 0.00018 0.00000 0.00018 3.14016 D26 -0.00820 0.00000 0.00010 0.00000 0.00010 -0.00810 D27 -3.13647 0.00001 0.00014 -0.00001 0.00014 -3.13634 D28 0.01495 0.00000 -0.00010 0.00000 -0.00011 0.01484 D29 -3.13699 0.00000 -0.00016 -0.00001 -0.00017 -3.13716 D30 0.94183 0.00000 -0.00011 0.00001 -0.00010 0.94173 D31 3.06494 0.00000 -0.00007 0.00001 -0.00006 3.06488 D32 -1.10212 0.00000 -0.00008 0.00001 -0.00007 -1.10219 D33 3.06797 0.00000 -0.00007 0.00001 -0.00006 3.06791 D34 -1.09210 0.00000 -0.00003 0.00001 -0.00002 -1.09212 D35 1.02402 0.00000 -0.00003 0.00001 -0.00002 1.02400 D36 -1.11988 0.00000 -0.00007 0.00001 -0.00006 -1.11994 D37 1.00323 0.00000 -0.00003 0.00001 -0.00002 1.00321 D38 3.11935 0.00000 -0.00003 0.00001 -0.00002 3.11933 D39 -1.03722 0.00000 0.00004 0.00001 0.00005 -1.03718 D40 1.09450 0.00000 0.00004 0.00001 0.00005 1.09455 D41 -3.12575 0.00000 0.00001 0.00001 0.00002 -3.12572 D42 3.13164 0.00000 0.00001 0.00001 0.00002 3.13166 D43 -1.01982 0.00000 0.00000 0.00001 0.00002 -1.01980 D44 1.04312 0.00000 -0.00002 0.00001 0.00000 1.04311 D45 1.02733 0.00000 0.00003 0.00001 0.00004 1.02737 D46 -3.12413 0.00000 0.00003 0.00001 0.00004 -3.12409 D47 -1.06119 0.00000 0.00001 0.00001 0.00002 -1.06117 D48 -0.03127 0.00000 0.00004 -0.00001 0.00003 -0.03124 D49 -3.13956 0.00000 0.00014 -0.00001 0.00014 -3.13943 D50 2.04154 0.00000 0.00003 -0.00001 0.00002 2.04156 D51 -1.06676 0.00001 0.00013 -0.00001 0.00012 -1.06664 D52 -2.13258 0.00000 0.00002 -0.00001 0.00001 -2.13257 D53 1.04231 0.00000 0.00012 0.00000 0.00011 1.04242 D54 1.00477 0.00000 0.00008 0.00002 0.00009 1.00486 D55 3.10190 0.00000 0.00006 0.00002 0.00008 3.10198 D56 -1.08969 0.00000 0.00008 0.00002 0.00010 -1.08959 D57 -1.13369 0.00000 0.00004 0.00002 0.00006 -1.13363 D58 0.96344 0.00000 0.00003 0.00002 0.00005 0.96349 D59 3.05504 0.00000 0.00005 0.00002 0.00007 3.05511 D60 3.08266 0.00000 0.00006 0.00002 0.00008 3.08274 D61 -1.10339 0.00000 0.00005 0.00002 0.00007 -1.10333 D62 0.98820 0.00000 0.00007 0.00002 0.00009 0.98829 D63 2.36800 0.00000 -0.00021 -0.00002 -0.00023 2.36776 D64 -0.78812 0.00000 -0.00026 -0.00001 -0.00027 -0.78839 D65 -1.76698 0.00000 -0.00016 -0.00002 -0.00018 -1.76716 D66 1.36010 0.00000 -0.00021 -0.00002 -0.00022 1.35987 D67 0.30797 0.00000 -0.00017 -0.00002 -0.00019 0.30778 D68 -2.84815 0.00000 -0.00022 -0.00001 -0.00023 -2.84838 D69 -0.01466 0.00000 0.00006 0.00000 0.00006 -0.01460 D70 3.13816 0.00000 0.00012 0.00001 0.00013 3.13829 D71 3.10354 0.00000 0.00007 -0.00001 0.00006 3.10360 D72 -0.02682 0.00000 0.00012 0.00000 0.00013 -0.02669 D73 2.83193 0.00000 0.00018 0.00002 0.00020 2.83212 D74 -0.30801 0.00000 0.00020 0.00001 0.00022 -0.30780 D75 -0.32141 0.00000 0.00012 0.00001 0.00013 -0.32129 D76 2.82183 0.00000 0.00014 0.00000 0.00015 2.82198 D77 3.13142 0.00000 -0.00005 0.00000 -0.00006 3.13136 D78 -0.02951 0.00000 -0.00003 0.00000 -0.00003 -0.02954 D79 -0.01182 0.00000 -0.00008 0.00000 -0.00008 -0.01190 D80 3.11044 0.00000 -0.00005 0.00000 -0.00005 3.11039 D81 -3.13499 0.00000 0.00001 0.00000 0.00001 -3.13498 D82 0.00067 0.00000 0.00008 0.00000 0.00008 0.00075 D83 0.00822 0.00000 0.00003 0.00000 0.00003 0.00825 D84 -3.13931 0.00000 0.00010 0.00000 0.00010 -3.13921 D85 0.00720 0.00000 0.00007 0.00000 0.00007 0.00727 D86 3.13903 0.00000 -0.00002 0.00000 -0.00002 3.13901 D87 -3.11530 0.00000 0.00004 0.00000 0.00004 -3.11526 D88 0.01652 0.00000 -0.00005 0.00000 -0.00005 0.01647 D89 3.13895 0.00000 -0.00004 -0.00001 -0.00005 3.13890 D90 0.00110 0.00000 -0.00001 0.00000 -0.00001 0.00109 D91 0.00709 0.00000 0.00004 0.00000 0.00004 0.00713 D92 -3.13076 0.00000 0.00008 0.00000 0.00008 -3.13068 D93 3.14070 0.00000 0.00000 0.00001 0.00000 3.14070 D94 0.00185 0.00000 -0.00001 0.00001 0.00000 0.00185 D95 -0.00464 0.00000 -0.00004 0.00000 -0.00003 -0.00468 D96 3.13970 0.00000 -0.00004 0.00001 -0.00003 3.13966 D97 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00006 D98 -3.13571 0.00000 -0.00004 0.00000 -0.00005 -3.13576 D99 3.13876 0.00000 0.00003 -0.00001 0.00002 3.13878 D100 0.00312 0.00000 -0.00004 0.00000 -0.00005 0.00308 D101 -3.10872 0.00000 0.00007 0.00000 0.00007 -3.10864 D102 0.02601 0.00000 0.00007 0.00000 0.00007 0.02608 D103 0.00137 0.00000 -0.00003 0.00000 -0.00003 0.00134 D104 3.13610 0.00000 -0.00003 0.00000 -0.00003 3.13607 D105 -0.02362 0.00000 0.00002 0.00000 0.00002 -0.02359 D106 3.10735 0.00000 -0.00007 0.00000 -0.00007 3.10728 D107 -3.13289 0.00001 0.00012 0.00001 0.00012 -3.13277 D108 -0.00193 0.00000 0.00003 0.00000 0.00004 -0.00189 D109 3.13983 0.00000 -0.00003 0.00000 -0.00003 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00516 0.00000 -0.00002 0.00000 -0.00003 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14082 0.00000 0.00005 0.00000 0.00005 -3.14076 D114 -0.00016 0.00000 0.00004 0.00000 0.00004 -0.00012 D115 -0.00108 0.00000 0.00002 0.00001 0.00003 -0.00105 D116 3.13957 0.00000 0.00001 0.00000 0.00001 3.13959 D117 0.00056 0.00000 -0.00002 0.00000 -0.00002 0.00053 D118 3.14127 0.00000 -0.00005 0.00000 -0.00005 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 -0.00001 -3.14010 D120 0.00062 0.00000 -0.00003 0.00000 -0.00004 0.00058 D121 3.13212 0.00000 -0.00009 0.00000 -0.00010 3.13203 D122 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D123 -0.00861 0.00000 -0.00006 0.00000 -0.00007 -0.00867 D124 -3.13976 0.00000 0.00002 0.00000 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002053 0.000006 NO RMS Displacement 0.000400 0.000004 NO Predicted change in Energy=-1.523752D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991741 7.925986 6.672889 2 9 0 -2.016737 10.808366 2.836422 3 9 0 2.401849 9.484310 -0.008821 4 8 0 1.073555 8.395176 4.459972 5 7 0 1.118792 11.162733 5.088438 6 7 0 2.141155 10.899692 5.933355 7 7 0 2.716588 12.529661 4.474676 8 7 0 -0.509352 7.358200 6.484854 9 7 0 3.786633 4.284807 11.984586 10 6 0 3.070465 11.743898 5.526092 11 6 0 1.482669 12.129633 4.227291 12 6 0 -0.105868 10.394584 5.141457 13 6 0 -0.065417 9.168557 4.188085 14 6 0 -1.363897 8.315525 4.368349 15 6 0 -1.368284 7.099375 3.430985 16 6 0 -1.496632 7.856803 5.797012 17 6 0 -2.208029 7.236974 8.038239 18 6 0 -0.889377 7.009082 7.764271 19 6 0 2.996894 4.748023 11.272902 20 6 0 0.111150 6.432789 8.681748 21 6 0 -0.107148 6.404064 10.064326 22 6 0 0.833373 5.849627 10.917491 23 6 0 2.017864 5.320587 10.392528 24 6 0 2.251783 5.352488 9.013701 25 6 0 1.302022 5.905729 8.169096 26 6 0 0.056821 9.654381 2.746425 27 6 0 1.182323 9.332454 1.990225 28 6 0 1.304655 9.809521 0.695287 29 6 0 0.340826 10.608788 0.103122 30 6 0 -0.787658 10.936452 0.846323 31 6 0 -0.908129 10.458263 2.139712 32 1 0 4.035997 11.799261 6.008356 33 1 0 0.825656 12.505608 3.456246 34 1 0 0.919316 7.960255 5.317099 35 1 0 -2.220485 8.950618 4.131615 36 1 0 -2.756219 7.023479 8.943622 37 1 0 -1.010040 6.833153 10.484833 38 1 0 0.659231 5.832730 11.987183 39 1 0 3.170983 4.943559 8.610122 40 1 0 1.477339 5.927294 7.100017 41 1 0 1.958720 8.715623 2.422259 42 1 0 0.471846 10.964812 -0.911435 43 1 0 -1.573602 11.558399 0.434868 44 1 0 -0.944857 11.045757 4.893664 45 1 0 -0.215925 10.058776 6.173025 46 1 0 -0.485687 6.482528 3.612165 47 1 0 -2.261889 6.493560 3.598114 48 1 0 -1.360895 7.421065 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896655 0.000000 3 F 8.727224 5.419635 0.000000 4 O 4.652287 4.243737 4.787556 0.000000 5 N 5.466580 3.876686 5.517734 2.838378 0.000000 6 N 5.977998 5.185306 6.113978 3.095679 1.352147 7 N 7.655781 5.296328 5.429086 4.449016 2.190467 8 N 2.553427 5.242796 7.427197 2.771473 4.367528 9 N 9.349795 12.646139 13.145123 8.993094 10.098520 10 C 7.255477 5.830023 6.015650 4.042054 2.082864 11 C 6.608475 3.990752 5.078116 3.763998 1.344945 12 C 4.094817 3.022552 5.800224 2.419316 1.446602 13 C 4.035048 2.885068 4.878639 1.403316 2.487916 14 C 2.848250 2.997876 5.891224 2.440473 3.845630 15 C 3.718715 3.811904 5.633301 2.949659 5.044163 16 C 1.734157 4.212757 7.180155 2.946757 4.274540 17 C 1.718465 6.312712 9.542361 4.991414 5.931327 18 C 2.540033 6.323702 8.796584 4.085676 5.333446 19 C 8.192882 11.534229 12.250052 7.963477 9.106227 20 C 3.986613 7.605354 9.491316 4.754007 6.024914 21 C 4.705207 8.676809 10.828263 6.063611 6.993377 22 C 6.079425 9.900298 11.621331 6.945291 7.892301 23 C 6.761653 10.172928 11.210356 6.748336 7.941811 24 C 6.292602 9.281468 9.924736 5.602020 7.102838 25 C 4.975588 7.967900 8.994119 4.472934 6.095910 26 C 5.262908 2.374747 3.622080 2.357029 2.981264 27 C 6.428709 3.623307 2.346591 2.643855 3.599011 28 C 7.598583 4.076003 1.343638 4.028230 4.600599 29 C 7.839979 3.615089 2.350489 4.941570 5.075969 30 C 6.918798 2.342549 3.607345 4.793814 4.656318 31 C 5.594959 1.355356 4.064571 3.683342 3.646872 32 H 8.051892 6.904971 6.651004 4.770886 3.124340 33 H 6.774382 3.368087 4.859971 4.238464 2.133845 34 H 4.139530 4.783921 5.734638 0.973454 3.216822 35 H 2.846539 2.273821 6.228483 3.356640 4.118220 36 H 2.454835 7.222887 10.621092 6.054076 6.856499 37 H 4.433096 8.678361 11.348409 6.563553 7.238664 38 H 6.778867 10.754264 12.659971 7.962204 8.729995 39 H 7.115259 9.728515 9.772214 5.791080 7.435850 40 H 4.914254 7.362858 8.002666 3.636389 5.620038 41 H 6.572553 4.511692 2.587932 2.244656 3.715150 42 H 8.874282 4.501551 2.594515 5.984738 6.037897 43 H 7.356525 2.554679 4.505876 5.763236 5.390850 44 H 4.133806 2.331850 6.137827 3.359711 2.076119 45 H 3.536073 3.864935 6.737802 2.713830 2.043653 46 H 4.210927 4.653899 5.519068 2.609260 5.163144 47 H 3.469694 4.388374 6.610977 3.934987 5.954095 48 H 4.613243 3.479334 4.914874 3.342447 5.238872 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457747 6.418061 0.000000 9 N 9.114916 11.203632 7.625503 0.000000 10 C 1.319911 1.359459 5.741834 9.892577 0.000000 11 C 2.203863 1.320522 5.641924 11.270545 2.087288 12 C 2.435437 3.601307 3.344718 9.965408 3.472418 13 C 3.303295 4.372494 2.957975 9.973702 4.272751 14 C 4.627370 5.866908 2.475139 10.039010 5.723433 15 C 5.746340 6.874844 3.182903 10.375888 6.757482 16 C 4.744602 6.429260 1.302479 8.885838 6.003439 17 C 6.063121 8.059985 2.305038 7.760472 7.381446 18 C 5.260535 7.368936 1.379569 6.862784 6.565689 19 C 8.190609 10.336747 6.483224 1.159635 9.053922 20 C 5.623860 7.852363 2.463281 5.388111 6.850079 21 C 6.506186 8.760172 3.726227 4.831167 7.694584 22 C 7.214919 9.469911 4.871035 3.508433 8.295432 23 C 7.143237 9.353071 5.080217 2.595388 8.127059 24 C 6.346041 8.504740 4.247566 3.510251 7.326921 25 C 5.535553 7.715323 2.868348 4.833078 6.648088 26 C 4.006466 4.281173 4.423669 11.317572 4.601596 27 C 4.350157 4.329965 5.192411 11.495583 4.677873 28 C 5.415309 4.865851 6.543599 12.811361 5.495142 29 C 6.108800 5.333337 7.212186 13.893722 6.176408 30 C 5.870025 5.289896 6.683889 13.756069 6.118605 31 C 4.887200 4.783442 5.352539 12.532913 5.380487 32 H 2.098875 2.150930 6.372619 9.604402 1.080692 33 H 3.231962 2.147883 6.119683 12.209896 3.147005 34 H 3.242368 4.981901 1.940931 8.135466 4.357416 35 H 5.105787 6.107530 3.316852 10.932723 6.143381 36 H 6.933326 8.957742 3.347535 7.717299 8.240881 37 H 6.868967 9.080745 4.065242 5.634838 8.084247 38 H 8.032374 10.272262 5.828231 3.489515 9.083042 39 H 6.610684 8.652013 4.887957 3.492848 7.467660 40 H 5.150387 7.212448 2.524453 5.647089 6.232830 41 H 4.138990 4.397006 4.943547 10.696331 4.476629 42 H 7.045707 6.041342 8.287068 14.896900 6.985811 43 H 6.668335 5.972364 7.441548 14.664013 6.893645 44 H 3.259719 3.972871 4.039756 10.880194 4.124340 45 H 2.514042 4.193959 2.734309 9.117754 3.749469 46 H 5.639110 6.896834 3.003282 9.652985 6.632598 47 H 6.652379 7.873252 3.486008 10.573368 7.727687 48 H 6.077881 6.861582 4.185702 11.333295 6.940942 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341568 1.553607 0.000000 14 C 4.761329 2.550062 1.564037 0.000000 15 C 5.836568 3.921454 2.559722 1.535477 0.000000 16 C 5.440342 2.967205 2.521452 1.506360 2.487620 17 C 7.216833 4.772936 4.810975 3.917132 4.685178 18 C 6.660096 4.353696 4.258092 3.669367 4.360605 19 C 10.316088 8.894122 8.894577 8.911589 9.277892 20 C 7.360522 5.317572 5.263897 4.932127 5.495778 21 C 8.329504 6.337105 6.494180 6.138181 6.787867 22 C 9.198850 7.409547 7.556985 7.334843 7.902970 23 C 9.201070 7.604566 7.592235 7.529720 7.943120 24 C 8.332524 6.780526 6.574068 6.590298 6.879187 25 C 7.369358 5.594513 5.325822 5.230671 5.568215 26 C 3.217588 2.512079 1.526221 2.538033 3.004597 27 C 3.594284 3.566204 2.532647 3.629442 3.683480 28 C 4.229617 4.701096 3.806254 4.779600 4.687594 29 C 4.541535 5.062631 4.350428 5.133936 5.129494 30 C 4.243702 4.382537 3.848956 4.427863 4.662699 31 C 3.587113 3.107756 2.563072 3.125040 3.627845 32 H 3.130626 4.458664 5.201498 6.632111 7.611703 33 H 1.080525 2.857289 3.530653 4.814860 5.834498 34 H 4.346120 2.647227 1.924672 2.497880 3.087338 35 H 4.881458 2.752530 2.166796 1.092305 2.155047 36 H 8.141546 5.731071 5.870001 4.953895 5.685182 37 H 8.568729 6.484827 6.781995 6.303492 7.067954 38 H 10.027211 8.261952 8.513447 8.264621 8.883903 39 H 8.584828 7.244520 6.919487 7.065970 7.216366 40 H 6.835319 5.128273 4.622254 4.608501 4.788856 41 H 3.891044 3.804664 2.724045 3.871321 3.833894 42 H 5.365173 6.107079 5.433258 6.185854 6.097892 43 H 4.904037 5.065638 4.698150 5.102204 5.376037 44 H 2.740752 1.090564 2.189780 2.811711 4.229970 45 H 3.310521 1.090418 2.180626 2.759279 4.195804 46 H 6.011872 4.217485 2.779040 2.168627 1.091927 47 H 6.795799 4.716812 3.511149 2.172373 1.092462 48 H 5.800217 4.242995 2.824056 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226545 1.365957 0.000000 19 C 7.735739 6.614314 5.703155 0.000000 20 C 3.596454 2.537599 1.474765 4.228478 0.000000 21 C 4.717107 3.035206 2.503634 3.719973 1.400001 22 C 5.973022 4.411911 3.775579 2.453705 2.420791 23 C 6.316869 5.203209 4.267410 1.435754 2.792726 24 C 5.537987 4.938901 3.764607 2.454497 2.420651 25 C 4.155230 3.756301 2.486664 3.721087 1.399565 26 C 3.866598 6.243132 5.750798 10.267287 6.753493 27 C 4.883233 7.243203 6.559695 10.510840 7.371020 28 C 6.139048 8.536738 7.913708 11.847716 8.752733 29 C 6.585594 8.990655 8.553625 12.890588 9.543822 30 C 5.873346 8.211409 7.955664 12.701694 9.082110 31 C 4.526563 6.845368 6.597945 11.457365 7.748652 32 H 6.796883 7.995170 7.091429 8.860877 7.165924 33 H 5.699438 7.612910 7.191121 11.224728 8.043353 34 H 2.465324 4.208090 3.188221 7.078584 3.782479 35 H 2.119892 4.265963 4.328696 9.791876 5.699097 36 H 3.490294 1.079728 2.208207 6.610715 2.939269 37 H 4.822893 2.753919 2.728913 4.585230 2.160665 38 H 6.860236 5.078114 4.649191 2.674220 3.403875 39 H 6.179580 5.875421 4.633397 2.675620 3.403750 40 H 3.776947 4.022121 2.685673 4.594855 2.150319 41 H 4.905709 7.147547 6.289756 9.754667 6.914192 42 H 7.651005 10.058587 9.631646 13.909795 10.615955 43 H 6.516159 8.768607 8.653590 13.591676 9.855014 44 H 3.360047 5.098115 4.953606 9.792525 6.061700 45 H 2.574933 3.925566 3.505173 8.033371 4.421363 46 H 2.772038 4.808927 4.204784 8.592075 5.104837 47 H 2.698000 4.502252 4.416607 9.465942 5.610557 48 H 3.440250 5.717178 5.413436 10.251426 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399460 0.000000 24 C 2.788222 2.425583 1.398892 0.000000 25 C 2.413710 2.788630 2.408001 1.386175 0.000000 26 C 8.008941 9.046851 9.005018 7.912199 6.708821 27 C 8.685005 9.588948 9.348363 8.143285 7.066485 28 C 10.068229 10.972526 10.709607 9.484630 8.431929 29 C 10.821552 11.825515 11.689713 10.520403 9.386298 30 C 10.294524 11.398770 11.425363 10.350117 9.126770 31 C 8.937428 10.065872 10.152149 9.127197 7.871709 32 H 7.919893 8.351919 8.078802 7.333239 6.846688 33 H 9.042439 9.998616 10.057728 9.169857 8.123810 34 H 5.100150 5.985527 5.825344 4.716014 3.535736 35 H 6.793247 8.061657 8.386880 7.535416 6.162845 36 H 2.942318 4.261369 5.271720 5.279887 4.280021 37 H 1.084508 2.133703 3.385938 3.872478 3.401233 38 H 2.147356 1.083905 2.156640 3.407117 3.872505 39 H 3.872199 3.407248 2.156109 1.083987 2.147857 40 H 3.394854 3.872187 3.391295 2.142977 1.083572 41 H 8.246958 9.036001 8.663426 7.405652 6.430621 42 H 11.899706 12.892607 12.728983 11.540134 10.427826 43 H 11.020170 12.176576 12.286738 11.258033 10.002009 44 H 6.998773 8.151587 8.473063 7.720527 6.495907 45 H 5.339568 6.428680 6.726400 6.025627 4.851419 46 H 6.463732 7.450387 7.320600 6.160140 4.928916 47 H 6.816364 7.972991 8.115183 7.141699 5.825880 48 H 7.845058 8.947102 8.939452 7.825688 6.543551 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428643 1.385083 0.000000 30 C 2.442793 2.786063 2.381294 1.390391 0.000000 31 C 1.394796 2.379030 2.720964 2.393793 1.384208 32 H 5.574454 5.511258 6.296666 7.067057 7.117490 33 H 3.037178 3.513593 3.888602 3.882838 3.446263 34 H 3.197237 3.608350 4.992937 5.876643 5.635543 35 H 2.756838 4.038619 4.997267 5.053572 4.097520 36 H 7.296581 8.318245 9.606652 10.029984 9.206131 37 H 8.305448 9.122023 10.490557 11.129249 10.477947 38 H 10.017960 10.604756 11.989093 12.811831 12.339377 39 H 8.140810 8.187808 9.476570 10.605360 10.576491 40 H 5.904474 6.147530 7.491467 8.494975 8.326498 41 H 2.145593 1.081631 2.146357 3.402947 3.867589 42 H 3.907610 3.404262 2.147050 1.083164 2.162607 43 H 3.409819 3.868991 3.377982 2.162603 1.083431 44 H 2.747712 3.986258 4.920870 4.979279 4.051867 45 H 3.461143 4.469726 5.690335 6.120148 5.428715 46 H 3.332338 3.678998 4.773090 5.479283 5.251525 47 H 4.011556 4.744177 5.669412 5.993680 5.430009 48 H 2.669585 3.206076 3.958831 4.274845 3.880818 31 32 33 34 35 31 C 0.000000 32 H 6.419429 0.000000 33 H 2.988460 4.161548 0.000000 34 H 4.435695 4.992945 4.912411 0.000000 35 H 2.821869 7.126043 4.730016 3.499220 0.000000 36 H 7.842600 8.806707 8.543704 5.247740 5.211170 37 H 9.099058 8.376369 9.216700 5.630119 6.805308 38 H 10.992036 9.096616 10.831985 7.005999 8.928827 39 H 9.429598 7.383636 9.447094 5.001446 8.073505 40 H 7.129149 6.497572 7.548243 2.760999 5.623683 41 H 3.366816 5.165655 4.088637 3.167182 4.521379 42 H 3.386801 7.828345 4.644984 6.929807 6.061186 43 H 2.135333 7.911346 3.972703 6.557245 4.570002 44 H 2.816159 5.159381 2.707776 3.629706 2.568570 45 H 4.111733 4.597309 3.801679 2.534793 3.068164 46 H 4.260640 7.379364 6.166152 2.657915 3.061180 47 H 4.436042 8.580390 6.760013 3.902072 2.514652 48 H 3.080714 7.836328 5.637066 3.751610 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336813 0.000000 38 H 4.727203 2.458530 0.000000 39 H 6.290391 4.956416 4.301635 0.000000 40 H 4.745895 4.297046 4.956070 2.473172 0.000000 41 H 8.223271 8.795585 10.074101 7.347632 5.466985 42 H 11.093992 12.212351 13.883361 11.584510 9.516878 43 H 9.714062 11.119683 13.085290 11.536983 9.243474 44 H 5.988482 7.000818 8.948004 8.245546 6.077310 45 H 4.831391 5.443065 7.240843 6.601215 4.560220 46 H 5.819998 6.901553 8.477853 6.381162 4.040652 47 H 5.394408 7.007806 8.907644 7.552405 5.154203 48 H 6.715064 8.126555 9.938008 8.087095 5.700690 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950596 2.519670 0.000000 44 H 4.468571 5.976017 4.531996 0.000000 45 H 4.538875 7.175201 6.084292 1.772636 0.000000 46 H 3.518199 6.439775 6.086317 4.761947 4.406850 47 H 4.912610 6.913858 6.011028 4.912791 4.850454 48 H 3.563279 5.176665 4.579766 4.426511 4.754070 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322669 0.0729772 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510904114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086371817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000640 0.000157 -0.000128 Rot= 1.000000 -0.000004 -0.000006 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000399 0.000001359 0.000000373 2 9 0.000000008 0.000001434 0.000001423 3 9 -0.000001675 0.000000375 0.000000227 4 8 -0.000000334 -0.000000278 -0.000000415 5 7 0.000000217 -0.000000957 -0.000000616 6 7 0.000001483 -0.000000216 0.000000784 7 7 0.000000236 -0.000000941 0.000000618 8 7 -0.000000642 0.000000146 0.000000767 9 7 -0.000000418 -0.000002187 -0.000002433 10 6 0.000002180 -0.000001426 -0.000000239 11 6 0.000002139 0.000000245 0.000000408 12 6 -0.000000016 -0.000000211 0.000001157 13 6 -0.000000202 0.000000535 0.000000104 14 6 0.000000762 0.000001370 0.000000854 15 6 -0.000001601 0.000000756 0.000000126 16 6 -0.000000293 0.000000404 0.000001190 17 6 0.000000115 0.000000506 0.000000283 18 6 0.000000713 -0.000000325 -0.000001067 19 6 0.000000756 -0.000003970 0.000000455 20 6 0.000000193 -0.000000760 -0.000001078 21 6 0.000000458 -0.000000925 -0.000000790 22 6 -0.000000951 -0.000000264 -0.000000650 23 6 0.000000046 -0.000001423 -0.000001877 24 6 -0.000000981 -0.000001377 -0.000001700 25 6 -0.000001493 -0.000000511 -0.000000530 26 6 0.000000032 0.000000892 0.000000270 27 6 -0.000000118 0.000000263 -0.000000714 28 6 -0.000000876 0.000000531 -0.000000473 29 6 0.000000291 0.000000719 0.000000678 30 6 0.000000332 0.000001093 0.000000711 31 6 -0.000000237 0.000002009 0.000000063 32 1 0.000001513 -0.000001707 -0.000000321 33 1 0.000001293 0.000000120 0.000000587 34 1 0.000000464 -0.000000596 0.000000307 35 1 -0.000000433 0.000001822 0.000000686 36 1 0.000000127 0.000000768 0.000000316 37 1 0.000000756 -0.000000504 0.000000076 38 1 0.000000766 -0.000001625 -0.000000391 39 1 -0.000000405 -0.000001669 -0.000001140 40 1 -0.000000739 -0.000000843 -0.000000544 41 1 -0.000000782 0.000000084 -0.000000267 42 1 -0.000000419 0.000001207 0.000000683 43 1 -0.000000075 0.000001730 0.000001148 44 1 0.000001068 0.000000815 0.000000575 45 1 0.000000860 0.000000312 0.000000308 46 1 -0.000001152 0.000000665 -0.000000290 47 1 -0.000001376 0.000001297 0.000000112 48 1 -0.000001190 0.000001258 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003970 RMS 0.000000976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001626 RMS 0.000000326 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -1.51D-08 DEPred=-1.52D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00113 0.00210 0.00353 0.00411 Eigenvalues --- 0.00540 0.00849 0.00881 0.01025 0.01331 Eigenvalues --- 0.01413 0.01612 0.01733 0.01854 0.01874 Eigenvalues --- 0.01940 0.01995 0.02050 0.02106 0.02144 Eigenvalues --- 0.02173 0.02193 0.02246 0.02282 0.02304 Eigenvalues --- 0.02360 0.02471 0.02538 0.02805 0.02831 Eigenvalues --- 0.03100 0.03391 0.03622 0.04249 0.04260 Eigenvalues --- 0.04569 0.04796 0.05116 0.05229 0.05354 Eigenvalues --- 0.05505 0.05660 0.06281 0.06733 0.07012 Eigenvalues --- 0.07530 0.07993 0.08334 0.09055 0.09207 Eigenvalues --- 0.10849 0.12343 0.12519 0.13662 0.13891 Eigenvalues --- 0.13910 0.14543 0.14824 0.15152 0.15453 Eigenvalues --- 0.15604 0.15786 0.15902 0.16145 0.16360 Eigenvalues --- 0.16493 0.16873 0.18357 0.18771 0.19197 Eigenvalues --- 0.20335 0.20739 0.21385 0.21878 0.22183 Eigenvalues --- 0.22432 0.22556 0.23117 0.23534 0.24488 Eigenvalues --- 0.24792 0.24942 0.25780 0.26689 0.27213 Eigenvalues --- 0.27456 0.27671 0.29052 0.29232 0.30237 Eigenvalues --- 0.30473 0.31682 0.33065 0.33221 0.33435 Eigenvalues --- 0.33668 0.34247 0.34367 0.34618 0.34832 Eigenvalues --- 0.34991 0.35323 0.35369 0.35471 0.35593 Eigenvalues --- 0.35759 0.35831 0.35941 0.35992 0.36588 Eigenvalues --- 0.36756 0.37150 0.38113 0.38409 0.39980 Eigenvalues --- 0.40252 0.41113 0.41993 0.43095 0.43624 Eigenvalues --- 0.44858 0.45467 0.45541 0.46372 0.47560 Eigenvalues --- 0.47736 0.47961 0.48385 0.49503 0.50321 Eigenvalues --- 0.50984 0.52446 0.52681 0.54499 0.58929 Eigenvalues --- 0.61817 0.63196 1.25271 Eigenvalue 1 is 1.46D-06 Eigenvector: D16 D72 D12 D64 D9 1 0.22149 0.20825 0.20624 -0.20041 -0.18035 D14 D68 D4 D71 D66 1 0.17346 -0.17222 -0.17173 0.16299 -0.15376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-4.95696314D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07117 0.00508 0.72155 0.18479 0.01742 Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00001 2.25785 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00000 0.00001 1.91469 A22 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94334 A28 1.92682 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91510 0.00000 0.00000 0.00001 0.00000 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00001 0.00001 2.14462 A41 2.15393 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0.00000 0.00001 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.244234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991765 7.925956 6.672878 2 9 0 -2.016725 10.808380 2.836446 3 9 0 2.401833 9.484291 -0.008827 4 8 0 1.073550 8.395156 4.459966 5 7 0 1.118809 11.162711 5.088439 6 7 0 2.141150 10.899688 5.933387 7 7 0 2.716615 12.529641 4.474704 8 7 0 -0.509370 7.358197 6.484851 9 7 0 3.786685 4.284885 11.984568 10 6 0 3.070469 11.743889 5.526135 11 6 0 1.482707 12.129605 4.227290 12 6 0 -0.105861 10.394575 5.141456 13 6 0 -0.065417 9.168546 4.188087 14 6 0 -1.363908 8.315524 4.368349 15 6 0 -1.368307 7.099382 3.430977 16 6 0 -1.496651 7.856800 5.797009 17 6 0 -2.208051 7.236941 8.038225 18 6 0 -0.889396 7.009060 7.764260 19 6 0 2.996921 4.748077 11.272896 20 6 0 0.111140 6.432783 8.681736 21 6 0 -0.107153 6.404067 10.064315 22 6 0 0.833380 5.849654 10.917484 23 6 0 2.017875 5.320624 10.392520 24 6 0 2.251789 5.352514 9.013691 25 6 0 1.302016 5.905733 8.169084 26 6 0 0.056820 9.654372 2.746428 27 6 0 1.182314 9.332434 1.990222 28 6 0 1.304647 9.809508 0.695287 29 6 0 0.340828 10.608794 0.103133 30 6 0 -0.787648 10.936471 0.846341 31 6 0 -0.908125 10.458271 2.139726 32 1 0 4.035989 11.799259 6.008419 33 1 0 0.825710 12.505572 3.456226 34 1 0 0.919319 7.960239 5.317097 35 1 0 -2.220489 8.950629 4.131615 36 1 0 -2.756247 7.023425 8.943601 37 1 0 -1.010049 6.833146 10.484821 38 1 0 0.659248 5.832766 11.987177 39 1 0 3.170994 4.943593 8.610115 40 1 0 1.477329 5.927290 7.100005 41 1 0 1.958706 8.715595 2.422253 42 1 0 0.471850 10.964828 -0.911420 43 1 0 -1.573585 11.558434 0.434894 44 1 0 -0.944841 11.045755 4.893654 45 1 0 -0.215922 10.058774 6.173026 46 1 0 -0.485713 6.482525 3.612146 47 1 0 -2.261914 6.493570 3.598104 48 1 0 -1.360921 7.421078 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896660 0.000000 3 F 8.727226 5.419635 0.000000 4 O 4.652302 4.243733 4.787553 0.000000 5 N 5.466612 3.876673 5.517732 2.838378 0.000000 6 N 5.978022 5.185297 6.114018 3.095709 1.352147 7 N 7.655814 5.296333 5.429116 4.449027 2.190468 8 N 2.553427 5.242780 7.427195 2.771476 4.367523 9 N 9.349804 12.646094 13.145082 8.993057 10.098449 10 C 7.255502 5.830021 6.015702 4.042080 2.082864 11 C 6.608514 3.990753 5.078107 3.763994 1.344946 12 C 4.094847 3.022533 5.800221 2.419321 1.446604 13 C 4.035062 2.885063 4.878637 1.403316 2.487915 14 C 2.848251 2.997870 5.891221 2.440479 3.845632 15 C 3.718704 3.811899 5.633294 2.949664 5.044162 16 C 1.734155 4.212747 7.180156 2.946769 4.274547 17 C 1.718465 6.312709 9.542361 4.991423 5.931350 18 C 2.540033 6.323690 8.796581 4.085680 5.333454 19 C 8.192890 11.534193 12.250026 7.963452 9.106171 20 C 3.986614 7.605332 9.491304 4.753996 6.024899 21 C 4.705208 8.676781 10.828249 6.063598 6.993356 22 C 6.079428 9.900264 11.621312 6.945271 7.892263 23 C 6.761656 10.172892 11.210333 6.748311 7.941762 24 C 6.292604 9.281435 9.924713 5.601993 7.102791 25 C 4.975589 7.967874 8.994103 4.472916 6.095880 26 C 5.262917 2.374747 3.622078 2.357027 2.981262 27 C 6.428715 3.623308 2.346590 2.643852 3.599013 28 C 7.598586 4.076005 1.343637 4.028226 4.600596 29 C 7.839984 3.615092 2.350487 4.941566 5.075959 30 C 6.918804 2.342552 3.607344 4.793811 4.656303 31 C 5.594966 1.355356 4.064571 3.683340 3.646862 32 H 8.051914 6.904970 6.651075 4.770919 3.124340 33 H 6.774426 3.368090 4.859927 4.238447 2.133846 34 H 4.139552 4.783920 5.734636 0.973454 3.216817 35 H 2.846548 2.273812 6.228476 3.356644 4.118220 36 H 2.454835 7.222889 10.621093 6.054087 6.856532 37 H 4.433097 8.678337 11.348399 6.563547 7.238655 38 H 6.778873 10.754229 12.659951 7.962185 8.729955 39 H 7.115263 9.728484 9.772190 5.791053 7.435799 40 H 4.914255 7.362839 8.002653 3.636373 5.620016 41 H 6.572557 4.511691 2.587935 2.244651 3.715152 42 H 8.874286 4.501553 2.594513 5.984734 6.037882 43 H 7.356533 2.554683 4.505875 5.763233 5.390831 44 H 4.133846 2.331821 6.137811 3.359712 2.076119 45 H 3.536110 3.864915 6.737802 2.713841 2.043652 46 H 4.210922 4.653893 5.519054 2.609264 5.163146 47 H 3.469675 4.388374 6.610968 3.934992 5.954097 48 H 4.613232 3.479331 4.914868 3.342453 5.238871 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457748 6.418060 0.000000 9 N 9.114834 11.203531 7.625498 0.000000 10 C 1.319911 1.359458 5.741835 9.892475 0.000000 11 C 2.203862 1.320520 5.641922 11.270461 2.087286 12 C 2.435437 3.601311 3.344715 9.965360 3.472420 13 C 3.303311 4.372506 2.957970 9.973664 4.272768 14 C 4.627383 5.866921 2.475135 10.038997 5.723448 15 C 5.746361 6.874858 3.182908 10.375898 6.757504 16 C 4.744614 6.429273 1.302480 8.885837 6.003451 17 C 6.063135 8.060006 2.305036 7.760485 7.381460 18 C 5.260541 7.368942 1.379567 6.862789 6.565694 19 C 8.190544 10.336669 6.483223 1.159634 9.053842 20 C 5.623842 7.852343 2.463275 5.388117 6.850058 21 C 6.506153 8.760141 3.726219 4.831178 7.694547 22 C 7.214868 9.469858 4.871028 3.508445 8.295373 23 C 7.143180 9.353005 5.080211 2.595392 8.126992 24 C 6.345995 8.504682 4.247563 3.510249 7.326866 25 C 5.535527 7.715289 2.868346 4.833079 6.648057 26 C 4.006489 4.281194 4.423663 11.317531 4.601623 27 C 4.350196 4.329996 5.192407 11.495541 4.677919 28 C 5.415342 4.865879 6.543595 12.811317 5.495185 29 C 6.108818 5.333353 7.212181 13.893678 6.176434 30 C 5.870030 5.289903 6.683882 13.756025 6.118616 31 C 4.887207 4.783454 5.352530 12.532871 5.380500 32 H 2.098875 2.150927 6.372622 9.604287 1.080691 33 H 3.231961 2.147882 6.119679 12.209819 3.147003 34 H 3.242383 4.981901 1.940942 8.135428 4.357425 35 H 5.105792 6.107540 3.316849 10.932712 6.143389 36 H 6.933346 8.957772 3.347533 7.717321 8.240902 37 H 6.868942 9.080727 4.065233 5.634850 8.084219 38 H 8.032316 10.272202 5.828224 3.489528 9.082974 39 H 6.610636 8.651948 4.887958 3.492837 7.467601 40 H 5.150378 7.212425 2.524457 5.647085 6.232815 41 H 4.139035 4.397036 4.943544 10.696288 4.476681 42 H 7.045722 6.041353 8.287063 14.896855 6.985834 43 H 6.668331 5.972364 7.441541 14.663969 6.893647 44 H 3.259712 3.972870 4.039756 10.880155 4.124334 45 H 2.514030 4.193954 2.734312 9.117712 3.749459 46 H 5.639140 6.896848 3.003298 9.653003 6.632627 47 H 6.652398 7.873267 3.486015 10.573393 7.727708 48 H 6.077905 6.861599 4.185707 11.333303 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523802 0.000000 13 C 3.341570 1.553607 0.000000 14 C 4.761336 2.550064 1.564040 0.000000 15 C 5.836569 3.921454 2.559722 1.535476 0.000000 16 C 5.440354 2.967212 2.521456 1.506360 2.487621 17 C 7.216861 4.772957 4.810982 3.917131 4.685171 18 C 6.660106 4.353704 4.258091 3.669363 4.360603 19 C 10.316024 8.894085 8.894548 8.911582 9.277907 20 C 7.360507 5.317562 5.263882 4.932118 5.495779 21 C 8.329483 6.337089 6.494163 6.138171 6.787868 22 C 9.198809 7.409519 7.556961 7.334832 7.902976 23 C 9.201015 7.604532 7.592207 7.529710 7.943129 24 C 8.332471 6.780494 6.574040 6.590288 6.879196 25 C 7.369325 5.594492 5.325801 5.230663 5.568221 26 C 3.217590 2.512075 1.526220 2.538032 3.004591 27 C 3.594284 3.566205 2.532647 3.629440 3.683471 28 C 4.229611 4.701091 3.806253 4.779598 4.687586 29 C 4.541523 5.062620 4.350425 5.133934 5.129490 30 C 4.243689 4.382522 3.848953 4.427863 4.662698 31 C 3.587110 3.107743 2.563070 3.125038 3.627841 32 H 3.130622 4.458664 5.201518 6.632128 7.611732 33 H 1.080526 2.857295 3.530647 4.814862 5.834487 34 H 4.346113 2.647232 1.924675 2.497894 3.087354 35 H 4.881466 2.752528 2.166798 1.092306 2.155045 36 H 8.141584 5.731099 5.870011 4.953893 5.685171 37 H 8.568722 6.484819 6.781983 6.303483 7.067952 38 H 10.027168 8.261924 8.513424 8.264611 8.883910 39 H 8.584767 7.244486 6.919459 7.065963 7.216381 40 H 6.835293 5.128259 4.622237 4.608497 4.788864 41 H 3.891041 3.804665 2.724043 3.871319 3.833886 42 H 5.365154 6.107066 5.433255 6.185853 6.097890 43 H 4.904022 5.065620 4.698148 5.102205 5.376039 44 H 2.740759 1.090564 2.189777 2.811712 4.229966 45 H 3.310523 1.090418 2.180628 2.759285 4.195811 46 H 6.011870 4.217488 2.779040 2.168630 1.091928 47 H 6.795804 4.716814 3.511151 2.172374 1.092462 48 H 5.800216 4.242993 2.824058 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365956 0.000000 19 C 7.735741 6.614324 5.703160 0.000000 20 C 3.596451 2.537602 1.474764 4.228485 0.000000 21 C 4.717101 3.035209 2.503632 3.719979 1.400001 22 C 5.973017 4.411915 3.775579 2.453712 2.420793 23 C 6.316867 5.203213 4.267411 1.435759 2.792727 24 C 5.537986 4.938904 3.764607 2.454501 2.420652 25 C 4.155230 3.756303 2.486665 3.721092 1.399564 26 C 3.866598 6.243134 5.750794 10.267258 6.753478 27 C 4.883234 7.243204 6.559693 10.510812 7.371007 28 C 6.139048 8.536738 7.913705 11.847687 8.752720 29 C 6.585593 8.990655 8.553620 12.890557 9.543808 30 C 5.873344 8.211410 7.955659 12.701663 9.082094 31 C 4.526559 6.845368 6.597939 11.457334 7.748635 32 H 6.796895 7.995180 7.091432 8.860788 7.165901 33 H 5.699448 7.612943 7.191133 11.224670 8.043341 34 H 2.465345 4.208104 3.188228 7.078557 3.782469 35 H 2.119892 4.265968 4.328696 9.791870 5.699091 36 H 3.490291 1.079728 2.208207 6.610731 2.939274 37 H 4.822886 2.753923 2.728911 4.585236 2.160665 38 H 6.860233 5.078123 4.649193 2.674222 3.403878 39 H 6.179583 5.875426 4.633400 2.675618 3.403752 40 H 3.776952 4.022123 2.685675 4.594858 2.150318 41 H 4.905711 7.147547 6.289753 9.754639 6.914178 42 H 7.651004 10.058587 9.631642 13.909764 10.615940 43 H 6.516156 8.768609 8.653585 13.591644 9.854999 44 H 3.360057 5.098146 4.953621 9.792496 6.061697 45 H 2.574946 3.925594 3.505189 8.033339 4.421358 46 H 2.772048 4.808926 4.204789 8.592098 5.104846 47 H 2.698001 4.502242 4.416605 9.465967 5.610561 48 H 3.440251 5.717171 5.413435 10.251438 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788222 2.425584 1.398893 0.000000 25 C 2.413710 2.788632 2.408003 1.386175 0.000000 26 C 8.008922 9.046826 9.004989 7.912171 6.708800 27 C 8.684989 9.588927 9.348336 8.143259 7.066466 28 C 10.068212 10.972504 10.709580 9.484605 8.431910 29 C 10.821533 11.825490 11.689685 10.520376 9.386279 30 C 10.294503 11.398743 11.425333 10.350090 9.126750 31 C 8.937407 10.065844 10.152118 9.127169 7.871688 32 H 7.919849 8.351852 8.078728 7.333182 6.846658 33 H 9.042424 9.998583 10.057679 9.169807 8.123778 34 H 5.100137 5.985506 5.825317 4.715985 3.535715 35 H 6.793239 8.061648 8.386871 7.535408 6.162839 36 H 2.942330 4.261381 5.271730 5.279893 4.280024 37 H 1.084508 2.133702 3.385937 3.872478 3.401233 38 H 2.147360 1.083906 2.156639 3.407117 3.872507 39 H 3.872200 3.407248 2.156108 1.083987 2.147859 40 H 3.394854 3.872188 3.391296 2.142977 1.083572 41 H 8.246942 9.035979 8.663399 7.405624 6.430601 42 H 11.899687 12.892582 12.728955 11.540108 10.427807 43 H 11.020149 12.176549 12.286707 11.258006 10.001990 44 H 6.998766 8.151568 8.473036 7.720502 6.495894 45 H 5.339555 6.428655 6.726370 6.025600 4.851405 46 H 6.463741 7.450402 7.320618 6.160157 4.928930 47 H 6.816370 7.973004 8.115201 7.141716 5.825891 48 H 7.845057 8.947106 8.939459 7.825696 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824641 2.428642 1.385083 0.000000 30 C 2.442792 2.786063 2.381294 1.390392 0.000000 31 C 1.394797 2.379032 2.720966 2.393794 1.384209 32 H 5.574488 5.511315 6.296723 7.067095 7.117508 33 H 3.037161 3.513565 3.888563 3.882797 3.446230 34 H 3.197238 3.608349 4.992935 5.876642 5.635543 35 H 2.756834 4.038615 4.997260 5.053566 4.097514 36 H 7.296586 8.318248 9.606654 10.029986 9.206135 37 H 8.305435 9.122013 10.490545 11.129234 10.477931 38 H 10.017935 10.604734 11.989070 12.811805 12.339349 39 H 8.140782 8.187781 9.476544 10.605333 10.576465 40 H 5.904458 6.147514 7.491452 8.494960 8.326484 41 H 2.145592 1.081631 2.146358 3.402948 3.867590 42 H 3.907608 3.404262 2.147050 1.083164 2.162606 43 H 3.409819 3.868992 3.377982 2.162604 1.083431 44 H 2.747699 3.986248 4.920853 4.979254 4.051838 45 H 3.461141 4.469730 5.690333 6.120139 5.428701 46 H 3.332330 3.678985 4.773077 5.479274 5.251521 47 H 4.011552 4.744169 5.669405 5.993677 5.430011 48 H 2.669581 3.206070 3.958824 4.274842 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419446 0.000000 33 H 2.988443 4.161545 0.000000 34 H 4.435696 4.992959 4.912398 0.000000 35 H 2.821863 7.126052 4.730022 3.499233 0.000000 36 H 7.842604 8.806722 8.543748 5.247755 5.211176 37 H 9.099041 8.376334 9.216701 5.630114 6.805302 38 H 10.992008 9.096536 10.831952 7.005980 8.928819 39 H 9.429571 7.383576 9.447034 5.001416 8.073499 40 H 7.129134 6.497563 7.548213 2.760982 5.623680 41 H 3.366818 5.165721 4.088606 3.167177 4.521375 42 H 3.386801 7.828380 4.644937 6.929806 6.061179 43 H 2.135333 7.911353 3.972674 6.557247 4.569998 44 H 2.816133 5.159374 2.707788 3.629712 2.568567 45 H 4.111721 4.597296 3.801686 2.534805 3.068165 46 H 4.260635 7.379402 6.166136 2.657933 3.061181 47 H 4.436042 8.580416 6.760009 3.902089 2.514654 48 H 3.080713 7.836364 5.637049 3.751626 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727222 2.458533 0.000000 39 H 6.290397 4.956416 4.301633 0.000000 40 H 4.745895 4.297046 4.956071 2.473174 0.000000 41 H 8.223271 8.795575 10.074079 7.347603 5.466968 42 H 11.093994 12.212336 13.883335 11.584484 9.516865 43 H 9.714067 11.119666 13.085261 11.536957 9.243461 44 H 5.988523 7.000820 8.947985 8.245518 6.077301 45 H 4.831427 5.443059 7.240816 6.601188 4.560214 46 H 5.819992 6.901560 8.477870 6.381184 4.040667 47 H 5.394390 7.007807 8.907660 7.552428 5.154215 48 H 6.715053 8.126552 9.938013 8.087108 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950597 2.519669 0.000000 44 H 4.468563 5.975989 4.531964 0.000000 45 H 4.538880 7.175189 6.084274 1.772639 0.000000 46 H 3.518185 6.439768 6.086316 4.761946 4.406864 47 H 4.912602 6.913857 6.011035 4.912792 4.850463 48 H 3.563275 5.176665 4.579770 4.426500 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513860531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089328364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000023 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2369 81. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000405 0.000001605 0.000000942 2 9 -0.000000093 0.000001887 0.000000712 3 9 -0.000000580 -0.000000126 -0.000000414 4 8 -0.000000726 -0.000000091 0.000000690 5 7 0.000001068 0.000000906 -0.000000126 6 7 0.000001657 -0.000001170 0.000000221 7 7 0.000001376 -0.000000871 -0.000000340 8 7 -0.000001208 0.000000697 -0.000000979 9 7 -0.000000472 -0.000002881 -0.000001620 10 6 0.000002606 -0.000001651 0.000001016 11 6 -0.000001692 -0.000000525 0.000000003 12 6 0.000001742 -0.000000245 0.000000450 13 6 -0.000001332 -0.000000612 0.000000389 14 6 0.000000782 0.000002927 0.000000244 15 6 -0.000001282 -0.000000549 0.000000262 16 6 0.000002055 -0.000000914 0.000000672 17 6 -0.000000631 -0.000000546 0.000000197 18 6 0.000001087 0.000000797 -0.000000323 19 6 -0.000001081 -0.000001395 -0.000002677 20 6 -0.000000186 -0.000001139 0.000000274 21 6 0.000000792 -0.000001205 -0.000000132 22 6 0.000000177 -0.000000919 -0.000001086 23 6 0.000001028 -0.000002594 -0.000000603 24 6 -0.000001040 -0.000001549 -0.000000682 25 6 -0.000000868 -0.000000795 0.000000019 26 6 -0.000000229 0.000001372 -0.000000315 27 6 -0.000000785 0.000000592 0.000000493 28 6 -0.000001484 0.000001232 -0.000000761 29 6 -0.000000279 0.000001184 0.000001564 30 6 -0.000000198 0.000000826 0.000000774 31 6 0.000001126 0.000001307 -0.000000292 32 1 0.000001927 -0.000001729 0.000000215 33 1 0.000001711 -0.000000102 0.000000883 34 1 -0.000000260 -0.000000133 -0.000000252 35 1 0.000000096 0.000001502 0.000000913 36 1 0.000000275 0.000001078 0.000000594 37 1 0.000000592 -0.000000204 -0.000000047 38 1 0.000000218 -0.000001541 -0.000000746 39 1 -0.000000772 -0.000001560 -0.000001390 40 1 -0.000000697 -0.000000750 -0.000001049 41 1 -0.000000711 -0.000000122 -0.000000591 42 1 -0.000000384 0.000001136 0.000000294 43 1 0.000000017 0.000001664 0.000001092 44 1 0.000000650 0.000000840 0.000001079 45 1 0.000000499 0.000000181 0.000000262 46 1 -0.000001554 0.000001143 -0.000000066 47 1 -0.000001321 0.000001485 0.000000241 48 1 -0.000001214 0.000001559 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001834 RMS 0.000000407 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= 4.59D-11 DEPred=-8.24D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.21D-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 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00205 0.00323 0.00345 0.00539 Eigenvalues --- 0.00685 0.00877 0.00928 0.01362 0.01409 Eigenvalues --- 0.01595 0.01758 0.01814 0.01885 0.01905 Eigenvalues --- 0.01940 0.02001 0.02075 0.02138 0.02150 Eigenvalues --- 0.02170 0.02178 0.02242 0.02268 0.02354 Eigenvalues --- 0.02382 0.02468 0.02600 0.02836 0.02878 Eigenvalues --- 0.02983 0.03321 0.03574 0.04317 0.04451 Eigenvalues --- 0.04825 0.04929 0.05153 0.05224 0.05407 Eigenvalues --- 0.05577 0.06113 0.06548 0.06797 0.07195 Eigenvalues --- 0.07729 0.07888 0.08364 0.08984 0.10719 Eigenvalues --- 0.11206 0.12622 0.13503 0.13703 0.13941 Eigenvalues --- 0.14471 0.14615 0.14890 0.15111 0.15527 Eigenvalues --- 0.15684 0.15877 0.15884 0.16114 0.16668 Eigenvalues --- 0.16745 0.17009 0.18607 0.18746 0.19219 Eigenvalues --- 0.20525 0.21399 0.21566 0.21935 0.22387 Eigenvalues --- 0.22614 0.22751 0.23444 0.23849 0.24574 Eigenvalues --- 0.24671 0.24987 0.25526 0.27112 0.27254 Eigenvalues --- 0.27698 0.28045 0.28992 0.29871 0.30702 Eigenvalues --- 0.31074 0.32543 0.33027 0.33417 0.33576 Eigenvalues --- 0.34105 0.34343 0.34555 0.34772 0.35010 Eigenvalues --- 0.35227 0.35313 0.35390 0.35575 0.35616 Eigenvalues --- 0.35734 0.35847 0.35998 0.36070 0.36567 Eigenvalues --- 0.36892 0.37126 0.38091 0.38418 0.39969 Eigenvalues --- 0.40426 0.41266 0.42377 0.43368 0.43928 Eigenvalues --- 0.44996 0.45416 0.45637 0.46711 0.47534 Eigenvalues --- 0.47767 0.48265 0.48639 0.49771 0.50962 Eigenvalues --- 0.51410 0.52316 0.52927 0.54563 0.60000 Eigenvalues --- 0.61735 0.64317 1.25116 Eigenvalue 1 is 4.83D-06 Eigenvector: D64 D68 D66 D77 D81 1 -0.31314 -0.30181 -0.27240 0.19867 -0.18573 D63 D67 D82 D39 D40 1 -0.17282 -0.16150 -0.16108 0.14863 0.14809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-8.04543368D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02766 0.03230 0.00509 0.47652 0.45843 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00001 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 -0.00001 0.00513 D112 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 -0.00001 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00105 0.00000 -0.00001 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D118 3.14122 0.00000 0.00001 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 -0.00001 0.00000 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.185557D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925979 6.672883 2 9 0 -2.016727 10.808384 2.836425 3 9 0 2.401843 9.484283 -0.008821 4 8 0 1.073554 8.395171 4.459973 5 7 0 1.118801 11.162727 5.088445 6 7 0 2.141151 10.899700 5.933384 7 7 0 2.716602 12.529658 4.474700 8 7 0 -0.509364 7.358192 6.484852 9 7 0 3.786678 4.284863 11.984558 10 6 0 3.070466 11.743903 5.526127 11 6 0 1.482689 12.129623 4.227297 12 6 0 -0.105863 10.394582 5.141459 13 6 0 -0.065416 9.168556 4.188089 14 6 0 -1.363900 8.315531 4.368352 15 6 0 -1.368303 7.099381 3.430988 16 6 0 -1.496638 7.856806 5.797013 17 6 0 -2.208048 7.236949 8.038227 18 6 0 -0.889394 7.009059 7.764263 19 6 0 2.996917 4.748058 11.272887 20 6 0 0.111136 6.432772 8.681739 21 6 0 -0.107152 6.404057 10.064319 22 6 0 0.833382 5.849642 10.917483 23 6 0 2.017873 5.320608 10.392517 24 6 0 2.251782 5.352499 9.013689 25 6 0 1.302009 5.905719 8.169084 26 6 0 0.056822 9.654379 2.746427 27 6 0 1.182318 9.332438 1.990225 28 6 0 1.304652 9.809502 0.695286 29 6 0 0.340832 10.608779 0.103123 30 6 0 -0.787649 10.936452 0.846323 31 6 0 -0.908123 10.458269 2.139713 32 1 0 4.035990 11.799273 6.008405 33 1 0 0.825690 12.505591 3.456237 34 1 0 0.919327 7.960257 5.317106 35 1 0 -2.220484 8.950634 4.131622 36 1 0 -2.756242 7.023447 8.943607 37 1 0 -1.010044 6.833143 10.484828 38 1 0 0.659249 5.832752 11.987176 39 1 0 3.170988 4.943584 8.610109 40 1 0 1.477319 5.927278 7.100004 41 1 0 1.958711 8.715604 2.422259 42 1 0 0.471857 10.964802 -0.911434 43 1 0 -1.573590 11.558406 0.434868 44 1 0 -0.944845 11.045762 4.893658 45 1 0 -0.215928 10.058780 6.173027 46 1 0 -0.485706 6.482533 3.612158 47 1 0 -2.261907 6.493568 3.598126 48 1 0 -1.360925 7.421073 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896667 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652295 4.243741 4.787550 0.000000 5 N 5.466595 3.876685 5.517743 2.838378 0.000000 6 N 5.978009 5.185310 6.114014 3.095701 1.352149 7 N 7.655796 5.296332 5.429120 4.449023 2.190468 8 N 2.553430 5.242803 7.427192 2.771478 4.367535 9 N 9.349801 12.646113 13.145071 8.993056 10.098464 10 C 7.255489 5.830028 6.015694 4.042071 2.082865 11 C 6.608492 3.990754 5.078126 3.763995 1.344945 12 C 4.094831 3.022551 5.800225 2.419316 1.446603 13 C 4.035054 2.885073 4.878638 1.403317 2.487916 14 C 2.848249 2.997882 5.891218 2.440476 3.845629 15 C 3.718701 3.811910 5.633298 2.949670 5.044168 16 C 1.734159 4.212765 7.180150 2.946762 4.274542 17 C 1.718465 6.312724 9.542357 4.991422 5.931347 18 C 2.540034 6.323711 8.796579 4.085682 5.333461 19 C 8.192887 11.534212 12.250015 7.963451 9.106186 20 C 3.986615 7.605358 9.491306 4.754005 6.024918 21 C 4.705211 8.676809 10.828250 6.063604 6.993370 22 C 6.079430 9.900289 11.621308 6.945274 7.892277 23 C 6.761657 10.172915 11.210328 6.748315 7.941780 24 C 6.292603 9.281456 9.924708 5.602000 7.102812 25 C 4.975588 7.967896 8.994103 4.472926 6.095903 26 C 5.262912 2.374749 3.622078 2.357029 2.981268 27 C 6.428709 3.623308 2.346589 2.643853 3.599022 28 C 7.598581 4.076003 1.343638 4.028226 4.600609 29 C 7.839981 3.615089 2.350487 4.941567 5.075976 30 C 6.918803 2.342550 3.607343 4.793814 4.656324 31 C 5.594966 1.355356 4.064569 3.683344 3.646876 32 H 8.051903 6.904977 6.651062 4.770909 3.124341 33 H 6.774404 3.368087 4.859957 4.238452 2.133846 34 H 4.139549 4.783933 5.734632 0.973454 3.216815 35 H 2.846539 2.273826 6.228480 3.356641 4.118215 36 H 2.454835 7.222901 10.621088 6.054084 6.856521 37 H 4.433102 8.678364 11.348400 6.563550 7.238662 38 H 6.778874 10.754255 12.659947 7.962187 8.729967 39 H 7.115260 9.728499 9.772179 5.791055 7.435815 40 H 4.914251 7.362857 8.002651 3.636384 5.620039 41 H 6.572551 4.511692 2.587931 2.244651 3.715159 42 H 8.874284 4.501551 2.594512 5.984735 6.037901 43 H 7.356531 2.554678 4.505875 5.763236 5.390853 44 H 4.133828 2.331842 6.137820 3.359710 2.076115 45 H 3.536087 3.864931 6.737805 2.713837 2.043654 46 H 4.210921 4.653899 5.519052 2.609266 5.163147 47 H 3.469670 4.388387 6.610977 3.934994 5.954099 48 H 4.613226 3.479336 4.914880 3.342463 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457760 6.418070 0.000000 9 N 9.114853 11.203557 7.625490 0.000000 10 C 1.319911 1.359459 5.741846 9.892501 0.000000 11 C 2.203864 1.320521 5.641931 11.270481 2.087289 12 C 2.435439 3.601309 3.344725 9.965368 3.472420 13 C 3.303309 4.372502 2.957977 9.973666 4.272764 14 C 4.627379 5.866913 2.475137 10.038991 5.723441 15 C 5.746362 6.874859 3.182899 10.375881 6.757504 16 C 4.744609 6.429266 1.302478 8.885827 6.003445 17 C 6.063138 8.060005 2.305038 7.760483 7.381463 18 C 5.260551 7.368951 1.379568 6.862783 6.565705 19 C 8.190562 10.336692 6.483215 1.159634 9.053866 20 C 5.623865 7.852366 2.463277 5.388111 6.850083 21 C 6.506173 8.760160 3.726222 4.831171 7.694569 22 C 7.214886 9.469878 4.871027 3.508439 8.295395 23 C 7.143201 9.353031 5.080208 2.595387 8.127018 24 C 6.346018 8.504710 4.247557 3.510245 7.326894 25 C 5.535553 7.715316 2.868342 4.833074 6.648086 26 C 4.006488 4.281190 4.423671 11.317535 4.601618 27 C 4.350193 4.329995 5.192409 11.495539 4.677912 28 C 5.415343 4.865884 6.543596 12.811314 5.495182 29 C 6.108824 5.333362 7.212186 13.893678 6.176438 30 C 5.870044 5.289915 6.683891 13.756032 6.118627 31 C 4.887216 4.783456 5.352543 12.532880 5.380504 32 H 2.098875 2.150930 6.372632 9.604318 1.080692 33 H 3.231963 2.147882 6.119689 12.209836 3.147004 34 H 3.242372 4.981895 1.940946 8.135425 4.357415 35 H 5.105787 6.107531 3.316850 10.932705 6.143383 36 H 6.933342 8.957763 3.347535 7.717320 8.240898 37 H 6.868955 9.080738 4.065238 5.634844 8.084234 38 H 8.032334 10.272222 5.828224 3.489524 9.082997 39 H 6.610653 8.651971 4.887949 3.492835 7.467623 40 H 5.150404 7.212453 2.524448 5.647082 6.232843 41 H 4.139029 4.397036 4.943543 10.696284 4.476671 42 H 7.045730 6.041365 8.287067 14.896854 6.985839 43 H 6.668348 5.972379 7.441551 14.663978 6.893662 44 H 3.259714 3.972866 4.039767 10.880163 4.124335 45 H 2.514040 4.193958 2.734321 9.117723 3.749468 46 H 5.639134 6.896845 3.003283 9.652984 6.632620 47 H 6.652394 7.873266 3.485997 10.573363 7.727704 48 H 6.077911 6.861606 4.185701 11.333290 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341569 1.553605 0.000000 14 C 4.761330 2.550060 1.564036 0.000000 15 C 5.836575 3.921455 2.559727 1.535477 0.000000 16 C 5.440347 2.967207 2.521453 1.506360 2.487617 17 C 7.216855 4.772955 4.810981 3.917130 4.685162 18 C 6.660111 4.353709 4.258096 3.669364 4.360594 19 C 10.316042 8.894092 8.894551 8.911576 9.277890 20 C 7.360525 5.317576 5.263893 4.932121 5.495770 21 C 8.329497 6.337101 6.494172 6.138175 6.787861 22 C 9.198823 7.409529 7.556968 7.334833 7.902966 23 C 9.201035 7.604543 7.592214 7.529709 7.943117 24 C 8.332494 6.780506 6.574048 6.590286 6.879183 25 C 7.369349 5.594507 5.325812 5.230662 5.568209 26 C 3.217594 2.512080 1.526223 2.538032 3.004600 27 C 3.594296 3.566207 2.532648 3.629438 3.683478 28 C 4.229629 4.701098 3.806254 4.779595 4.687591 29 C 4.541544 5.062632 4.350429 5.133934 5.129493 30 C 4.243711 4.382539 3.848958 4.427864 4.662699 31 C 3.587119 3.107757 2.563076 3.125042 3.627848 32 H 3.130626 4.458665 5.201514 6.632122 7.611731 33 H 1.080525 2.857293 3.530648 4.814858 5.834496 34 H 4.346111 2.647226 1.924678 2.497896 3.087361 35 H 4.881457 2.752522 2.166794 1.092306 2.155049 36 H 8.141569 5.731090 5.870007 4.953893 5.685165 37 H 8.568729 6.484827 6.781990 6.303488 7.067948 38 H 10.027181 8.261933 8.513430 8.264612 8.883899 39 H 8.584787 7.244493 6.919463 7.065957 7.216365 40 H 6.835318 5.128272 4.622247 4.608493 4.788849 41 H 3.891053 3.804665 2.724043 3.871315 3.833893 42 H 5.365179 6.107079 5.433258 6.185853 6.097893 43 H 4.904044 5.065639 4.698152 5.102205 5.376037 44 H 2.740750 1.090565 2.189777 2.811710 4.229969 45 H 3.310522 1.090418 2.180626 2.759276 4.195805 46 H 6.011872 4.217484 2.779040 2.168626 1.091927 47 H 6.795806 4.716812 3.511153 2.172376 1.092462 48 H 5.800229 4.242998 2.824066 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735731 6.614322 5.703155 0.000000 20 C 3.596450 2.537602 1.474764 4.228479 0.000000 21 C 4.717102 3.035214 2.503635 3.719974 1.400000 22 C 5.973015 4.411919 3.775580 2.453708 2.420791 23 C 6.316862 5.203216 4.267410 1.435754 2.792726 24 C 5.537979 4.938903 3.764604 2.454496 2.420650 25 C 4.155224 3.756301 2.486662 3.721086 1.399564 26 C 3.866599 6.243136 5.750801 10.267261 6.753490 27 C 4.883230 7.243203 6.559695 10.510810 7.371015 28 C 6.139045 8.536736 7.913706 11.847683 8.752726 29 C 6.585594 8.990657 8.553625 12.890557 9.543818 30 C 5.873349 8.211415 7.955668 12.701669 9.082109 31 C 4.526567 6.845376 6.597951 11.457343 7.748653 32 H 6.796890 7.995186 7.091445 8.860816 7.165929 33 H 5.699443 7.612936 7.191138 11.224685 8.043357 34 H 2.465340 4.208105 3.188232 7.078553 3.782478 35 H 2.119892 4.265962 4.328694 9.791862 5.699091 36 H 3.490292 1.079728 2.208208 6.610731 2.939273 37 H 4.822890 2.753930 2.728915 4.585231 2.160665 38 H 6.860230 5.078126 4.649193 2.674221 3.403875 39 H 6.179572 5.875424 4.633395 2.675615 3.403749 40 H 3.776942 4.022118 2.685670 4.594854 2.150318 41 H 4.905705 7.147545 6.289753 9.754634 6.914184 42 H 7.651005 10.058589 9.631646 13.909762 10.615949 43 H 6.516162 8.768614 8.653594 13.591652 9.855014 44 H 3.360055 5.098143 4.953626 9.792503 6.061710 45 H 2.574936 3.925588 3.505193 8.033349 4.421373 46 H 2.772040 4.808918 4.204779 8.592079 5.104835 47 H 2.697992 4.502223 4.416584 9.465938 5.610539 48 H 3.440247 5.717162 5.413428 10.251425 6.539516 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788219 2.425581 1.398891 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008934 9.046835 9.004997 7.912180 6.708811 27 C 8.684995 9.588929 9.348339 8.143262 7.066472 28 C 10.068218 10.972506 10.709581 9.484606 8.431914 29 C 10.821544 11.825497 11.689690 10.520380 9.386286 30 C 10.294519 11.398756 11.425344 10.350099 9.126761 31 C 8.937425 10.065859 10.152132 9.127181 7.871703 32 H 7.919875 8.351878 8.078758 7.333213 6.846690 33 H 9.042437 9.998596 10.057697 9.169828 8.123799 34 H 5.100142 5.985508 5.825319 4.715990 3.535724 35 H 6.793241 8.061647 8.386869 7.535404 6.162837 36 H 2.942332 4.261385 5.271734 5.279894 4.280024 37 H 1.084508 2.133702 3.385937 3.872476 3.401231 38 H 2.147356 1.083905 2.156638 3.407115 3.872505 39 H 3.872197 3.407246 2.156107 1.083987 2.147857 40 H 3.394853 3.872186 3.391295 2.142977 1.083573 41 H 8.246946 9.035980 8.663400 7.405627 6.430606 42 H 11.899697 12.892588 12.728959 11.540110 10.427812 43 H 11.020166 12.176564 12.286720 11.258015 10.002001 44 H 6.998778 8.151578 8.473048 7.720513 6.495907 45 H 5.339568 6.428667 6.726384 6.025615 4.851421 46 H 6.463732 7.450390 7.320604 6.160142 4.928916 47 H 6.816350 7.972982 8.115177 7.141691 5.825867 48 H 7.845053 8.947099 8.939450 7.825687 6.543548 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442794 2.786062 2.381292 1.390391 0.000000 31 C 1.394798 2.379031 2.720963 2.393793 1.384208 32 H 5.574482 5.511306 6.296716 7.067095 7.117517 33 H 3.037169 3.513584 3.888592 3.882829 3.446260 34 H 3.197242 3.608349 4.992935 5.876645 5.635549 35 H 2.756836 4.038616 4.997263 5.053572 4.097521 36 H 7.296586 8.318246 9.606652 10.029987 9.206138 37 H 8.305445 9.122018 10.490551 11.129245 10.477947 38 H 10.017943 10.604737 11.989073 12.811813 12.339363 39 H 8.140785 8.187779 9.476539 10.605331 10.576467 40 H 5.904467 6.147519 7.491455 8.494964 8.326491 41 H 2.145592 1.081630 2.146356 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747705 3.986254 4.920864 4.979272 4.051861 45 H 3.461144 4.469731 5.690338 6.120149 5.428715 46 H 3.332332 3.678985 4.773075 5.479270 5.251515 47 H 4.011561 4.744178 5.669413 5.993685 5.430017 48 H 2.669593 3.206083 3.958834 4.274848 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419449 0.000000 33 H 2.988456 4.161547 0.000000 34 H 4.435704 4.992948 4.912400 0.000000 35 H 2.821871 7.126046 4.730015 3.499233 0.000000 36 H 7.842609 8.806721 8.543733 5.247755 5.211169 37 H 9.099058 8.376351 9.216706 5.630116 6.805304 38 H 10.992024 9.096563 10.831963 7.005979 8.928817 39 H 9.429577 7.383601 9.447052 5.001416 8.073492 40 H 7.129145 6.497593 7.548236 2.760993 5.623676 41 H 3.366816 5.165709 4.088624 3.167176 4.521375 42 H 3.386801 7.828382 4.644973 6.929808 6.061187 43 H 2.135332 7.911366 3.972703 6.557252 4.570004 44 H 2.816152 5.159375 2.707780 3.629709 2.568563 45 H 4.111733 4.597306 3.801684 2.534799 3.068153 46 H 4.260635 7.379394 6.166141 2.657938 3.061180 47 H 4.436052 8.580412 6.760016 3.902092 2.514659 48 H 3.080718 7.836368 5.637066 3.751637 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336832 0.000000 38 H 4.727224 2.458530 0.000000 39 H 6.290398 4.956414 4.301632 0.000000 40 H 4.745893 4.297045 4.956069 2.473173 0.000000 41 H 8.223269 8.795577 10.074079 7.347601 5.466974 42 H 11.093995 12.212347 13.883342 11.584479 9.516867 43 H 9.714070 11.119684 13.085278 11.536960 9.243467 44 H 5.988511 7.000828 8.947994 8.245524 6.077313 45 H 4.831413 5.443067 7.240827 6.601197 4.560229 46 H 5.819989 6.901554 8.477857 6.381167 4.040649 47 H 5.394377 7.007791 8.907637 7.552402 5.154188 48 H 6.715047 8.126550 9.938005 8.087097 5.700688 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468566 5.976009 4.531989 0.000000 45 H 4.538880 7.175201 6.084290 1.772636 0.000000 46 H 3.518187 6.439763 6.086308 4.761944 4.406855 47 H 4.912609 6.913865 6.011037 4.912793 4.850452 48 H 3.563288 5.176669 4.579764 4.426508 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504553867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080022065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3667 3666. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000551 0.000001085 0.000000200 2 9 0.000000450 0.000001237 0.000001069 3 9 -0.000001396 0.000000134 -0.000000137 4 8 -0.000000289 -0.000000362 0.000000233 5 7 0.000001872 -0.000000631 0.000001008 6 7 0.000000857 -0.000000712 -0.000000730 7 7 0.000000757 -0.000001505 0.000000554 8 7 -0.000000293 0.000000641 0.000000748 9 7 0.000000336 -0.000003192 -0.000001135 10 6 0.000001338 -0.000000849 0.000000168 11 6 0.000001820 -0.000000160 0.000000041 12 6 -0.000000313 0.000001359 0.000000553 13 6 0.000000393 -0.000000455 -0.000000913 14 6 -0.000000610 0.000001671 0.000001236 15 6 -0.000001017 0.000001603 -0.000000153 16 6 -0.000001241 0.000000370 -0.000000201 17 6 0.000000735 0.000000389 0.000000757 18 6 -0.000000089 -0.000000210 0.000000146 19 6 0.000000159 -0.000002288 -0.000001072 20 6 0.000000041 -0.000000371 -0.000000628 21 6 -0.000000160 -0.000000345 -0.000000733 22 6 -0.000000785 -0.000001219 -0.000000165 23 6 -0.000000109 -0.000001769 -0.000001689 24 6 -0.000000243 -0.000001516 -0.000001805 25 6 -0.000000865 -0.000000701 -0.000000942 26 6 -0.000000835 0.000001157 0.000000333 27 6 -0.000000880 0.000000469 0.000000372 28 6 0.000000547 0.000000494 -0.000000771 29 6 -0.000000514 0.000001171 -0.000000079 30 6 -0.000000254 0.000001712 0.000001231 31 6 0.000000338 0.000000986 0.000001094 32 1 0.000001584 -0.000001718 -0.000000240 33 1 0.000001076 0.000000068 0.000000675 34 1 -0.000000468 -0.000000084 -0.000000653 35 1 0.000000066 0.000001349 0.000000691 36 1 0.000000258 0.000000664 0.000000343 37 1 0.000000622 -0.000000522 -0.000000048 38 1 0.000000498 -0.000001459 -0.000000360 39 1 -0.000000674 -0.000002018 -0.000001391 40 1 -0.000000654 -0.000000781 -0.000000456 41 1 -0.000000388 -0.000000318 -0.000000257 42 1 -0.000000516 0.000001196 0.000000488 43 1 0.000000146 0.000001754 0.000001016 44 1 0.000000763 0.000000399 0.000000901 45 1 0.000000937 0.000000150 0.000000619 46 1 -0.000001027 0.000000398 -0.000000231 47 1 -0.000001331 0.000001528 0.000000221 48 1 -0.000001193 0.000001202 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000000933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001324 RMS 0.000000265 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= -3.55D-11 DEPred=-1.19D-10 R= 2.99D-01 Trust test= 2.99D-01 RLast= 7.85D-05 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 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00015 0.00220 0.00316 0.00551 0.00707 Eigenvalues --- 0.00841 0.00870 0.01254 0.01375 0.01495 Eigenvalues --- 0.01658 0.01735 0.01847 0.01892 0.01956 Eigenvalues --- 0.01983 0.02048 0.02129 0.02153 0.02177 Eigenvalues --- 0.02192 0.02240 0.02284 0.02332 0.02401 Eigenvalues --- 0.02438 0.02501 0.02638 0.02881 0.02889 Eigenvalues --- 0.03012 0.03250 0.03596 0.04341 0.04714 Eigenvalues --- 0.04881 0.05159 0.05292 0.05338 0.05365 Eigenvalues --- 0.05602 0.06183 0.06771 0.06909 0.07161 Eigenvalues --- 0.07833 0.08113 0.08528 0.08930 0.11243 Eigenvalues --- 0.11571 0.12765 0.13584 0.13749 0.14283 Eigenvalues --- 0.14461 0.14784 0.15185 0.15328 0.15608 Eigenvalues --- 0.15698 0.15881 0.15916 0.16337 0.16727 Eigenvalues --- 0.17078 0.17692 0.19009 0.19210 0.20020 Eigenvalues --- 0.20541 0.21526 0.21877 0.22098 0.22498 Eigenvalues --- 0.22519 0.22911 0.23367 0.24062 0.24392 Eigenvalues --- 0.24716 0.25400 0.26067 0.26917 0.27265 Eigenvalues --- 0.27734 0.28454 0.28745 0.30547 0.30847 Eigenvalues --- 0.31853 0.32365 0.33263 0.33526 0.33720 Eigenvalues --- 0.33953 0.34347 0.34662 0.34891 0.35074 Eigenvalues --- 0.35243 0.35380 0.35443 0.35542 0.35600 Eigenvalues --- 0.35689 0.35795 0.35859 0.36101 0.36741 Eigenvalues --- 0.36944 0.37155 0.37952 0.38616 0.40068 Eigenvalues --- 0.40510 0.41296 0.42085 0.43666 0.43905 Eigenvalues --- 0.44944 0.45290 0.45643 0.46677 0.47664 Eigenvalues --- 0.48151 0.48595 0.49096 0.49636 0.51045 Eigenvalues --- 0.51549 0.52620 0.53220 0.54718 0.59484 Eigenvalues --- 0.61874 0.63113 1.25631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-3.47093644D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27805 0.14303 0.03359 0.00169 0.54364 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10864 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 -0.00001 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10728 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13980 0.00000 0.00000 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.150864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925966 6.672880 2 9 0 -2.016715 10.808401 2.836434 3 9 0 2.401833 9.484252 -0.008827 4 8 0 1.073554 8.395171 4.459977 5 7 0 1.118795 11.162726 5.088445 6 7 0 2.141146 10.899704 5.933385 7 7 0 2.716591 12.529657 4.474693 8 7 0 -0.509362 7.358195 6.484852 9 7 0 3.786679 4.284860 11.984561 10 6 0 3.070458 11.743909 5.526124 11 6 0 1.482680 12.129618 4.227292 12 6 0 -0.105868 10.394579 5.141463 13 6 0 -0.065416 9.168554 4.188091 14 6 0 -1.363902 8.315531 4.368351 15 6 0 -1.368304 7.099383 3.430984 16 6 0 -1.496640 7.856801 5.797011 17 6 0 -2.208046 7.236941 8.038224 18 6 0 -0.889391 7.009061 7.764261 19 6 0 2.996918 4.748058 11.272888 20 6 0 0.111140 6.432777 8.681738 21 6 0 -0.107149 6.404064 10.064317 22 6 0 0.833383 5.849647 10.917483 23 6 0 2.017875 5.320610 10.392517 24 6 0 2.251785 5.352501 9.013688 25 6 0 1.302013 5.905724 8.169084 26 6 0 0.056824 9.654380 2.746430 27 6 0 1.182314 9.332425 1.990224 28 6 0 1.304651 9.809489 0.695285 29 6 0 0.340840 10.608783 0.103128 30 6 0 -0.787634 10.936470 0.846333 31 6 0 -0.908113 10.458281 2.139721 32 1 0 4.035981 11.799284 6.008401 33 1 0 0.825678 12.505578 3.456230 34 1 0 0.919322 7.960252 5.317107 35 1 0 -2.220484 8.950636 4.131621 36 1 0 -2.756241 7.023435 8.943603 37 1 0 -1.010040 6.833152 10.484825 38 1 0 0.659251 5.832759 11.987176 39 1 0 3.170989 4.943581 8.610109 40 1 0 1.477324 5.927283 7.100005 41 1 0 1.958699 8.715577 2.422254 42 1 0 0.471866 10.964808 -0.911428 43 1 0 -1.573566 11.558436 0.434881 44 1 0 -0.944854 11.045755 4.893667 45 1 0 -0.215926 10.058773 6.173031 46 1 0 -0.485707 6.482532 3.612153 47 1 0 -2.261909 6.493570 3.598119 48 1 0 -1.360925 7.421077 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727214 5.419634 0.000000 4 O 4.652294 4.243740 4.787550 0.000000 5 N 5.466597 3.876664 5.517757 2.838377 0.000000 6 N 5.978015 5.185291 6.114028 3.095702 1.352148 7 N 7.655797 5.296300 5.429136 4.449018 2.190467 8 N 2.553429 5.242803 7.427182 2.771472 4.367528 9 N 9.349802 12.646114 13.145069 8.993056 10.098468 10 C 7.255493 5.830002 6.015711 4.042071 2.082864 11 C 6.608493 3.990722 5.078139 3.763990 1.344945 12 C 4.094831 3.022539 5.800236 2.419316 1.446603 13 C 4.035055 2.885072 4.878637 1.403316 2.487914 14 C 2.848249 2.997889 5.891210 2.440477 3.845627 15 C 3.718700 3.811920 5.633279 2.949672 5.044165 16 C 1.734158 4.212771 7.180142 2.946761 4.274542 17 C 1.718465 6.312730 9.542349 4.991417 5.931346 18 C 2.540034 6.323712 8.796569 4.085676 5.333455 19 C 8.192887 11.534212 12.250011 7.963449 9.106188 20 C 3.986614 7.605355 9.491295 4.753998 6.024910 21 C 4.705209 8.676804 10.828240 6.063595 6.993361 22 C 6.079428 9.900286 11.621301 6.945269 7.892272 23 C 6.761655 10.172913 11.210321 6.748310 7.941778 24 C 6.292601 9.281455 9.924700 5.601995 7.102811 25 C 4.975586 7.967895 8.994092 4.472920 6.095898 26 C 5.262914 2.374748 3.622078 2.357030 2.981263 27 C 6.428706 3.623307 2.346590 2.643852 3.599029 28 C 7.598580 4.076004 1.343637 4.028226 4.600614 29 C 7.839984 3.615090 2.350488 4.941567 5.075968 30 C 6.918811 2.342550 3.607344 4.793813 4.656305 31 C 5.594973 1.355356 4.064570 3.683343 3.646858 32 H 8.051908 6.904951 6.651078 4.770910 3.124340 33 H 6.774400 3.368049 4.859968 4.238443 2.133845 34 H 4.139545 4.783932 5.734630 0.973454 3.216818 35 H 2.846543 2.273835 6.228473 3.356642 4.118208 36 H 2.454835 7.222907 10.621080 6.054080 6.856521 37 H 4.433099 8.678357 11.348389 6.563540 7.238651 38 H 6.778873 10.754250 12.659940 7.962181 8.729961 39 H 7.115259 9.728500 9.772173 5.791054 7.435818 40 H 4.914250 7.362857 8.002639 3.636378 5.620034 41 H 6.572542 4.511692 2.587930 2.244651 3.715179 42 H 8.874287 4.501552 2.594514 5.984735 6.037894 43 H 7.356543 2.554679 4.505875 5.763236 5.390830 44 H 4.133823 2.331830 6.137837 3.359710 2.076118 45 H 3.536093 3.864927 6.737812 2.713832 2.043653 46 H 4.210919 4.653908 5.519031 2.609269 5.163146 47 H 3.469667 4.388400 6.610955 3.934996 5.954095 48 H 4.613226 3.479348 4.914858 3.342467 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457757 6.418063 0.000000 9 N 9.114860 11.203566 7.625494 0.000000 10 C 1.319911 1.359459 5.741843 9.892512 0.000000 11 C 2.203864 1.320520 5.641922 11.270486 2.087288 12 C 2.435439 3.601307 3.344716 9.965368 3.472420 13 C 3.303309 4.372496 2.957972 9.973668 4.272761 14 C 4.627380 5.866907 2.475137 10.038996 5.723440 15 C 5.746363 6.874851 3.182904 10.375889 6.757502 16 C 4.744613 6.429264 1.302479 8.885831 6.003447 17 C 6.063139 8.060004 2.305037 7.760482 7.381465 18 C 5.260548 7.368945 1.379567 6.862785 6.565703 19 C 8.190568 10.336698 6.483218 1.159634 9.053875 20 C 5.623861 7.852359 2.463276 5.388114 6.850079 21 C 6.506167 8.760154 3.726220 4.831175 7.694565 22 C 7.214885 9.469876 4.871027 3.508443 8.295396 23 C 7.143203 9.353032 5.080209 2.595390 8.127022 24 C 6.346021 8.504710 4.247559 3.510248 7.326898 25 C 5.535552 7.715313 2.868343 4.833077 6.648086 26 C 4.006484 4.281177 4.423667 11.317536 4.601610 27 C 4.350200 4.329998 5.192401 11.495538 4.677919 28 C 5.415346 4.865882 6.543590 12.811313 5.495184 29 C 6.108816 5.333341 7.212182 13.893677 6.176423 30 C 5.870025 5.289880 6.683890 13.756030 6.118600 31 C 4.887200 4.783427 5.352541 12.532880 5.380482 32 H 2.098874 2.150929 6.372631 9.604333 1.080691 33 H 3.231962 2.147882 6.119676 12.209838 3.147004 34 H 3.242381 4.981898 1.940938 8.135428 4.357423 35 H 5.105784 6.107520 3.316851 10.932709 6.143377 36 H 6.933345 8.957763 3.347534 7.717319 8.240901 37 H 6.868947 9.080729 4.065235 5.634848 8.084226 38 H 8.032331 10.272220 5.828224 3.489527 9.082996 39 H 6.610661 8.651977 4.887951 3.492837 7.467633 40 H 5.150402 7.212447 2.524450 5.647084 6.232842 41 H 4.139050 4.397057 4.943532 10.696283 4.476696 42 H 7.045721 6.041344 8.287063 14.896852 6.985824 43 H 6.668324 5.972336 7.441552 14.663977 6.893628 44 H 3.259714 3.972868 4.039755 10.880160 4.124336 45 H 2.514037 4.193957 2.734311 9.117719 3.749465 46 H 5.639138 6.896840 3.003289 9.652993 6.632622 47 H 6.652396 7.873258 3.486003 10.573373 7.727703 48 H 6.077911 6.861595 4.185705 11.333297 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341562 1.553606 0.000000 14 C 4.761323 2.550058 1.564036 0.000000 15 C 5.836564 3.921454 2.559726 1.535478 0.000000 16 C 5.440344 2.967206 2.521453 1.506360 2.487617 17 C 7.216853 4.772951 4.810980 3.917130 4.685163 18 C 6.660104 4.353701 4.258091 3.669364 4.360598 19 C 10.316045 8.894091 8.894551 8.911580 9.277897 20 C 7.360517 5.317566 5.263888 4.932121 5.495775 21 C 8.329489 6.337089 6.494165 6.138173 6.787864 22 C 9.198820 7.409521 7.556964 7.334833 7.902971 23 C 9.201034 7.604539 7.592212 7.529710 7.943122 24 C 8.332492 6.780502 6.574046 6.590288 6.879189 25 C 7.369344 5.594500 5.325808 5.230664 5.568214 26 C 3.217580 2.512080 1.526222 2.538032 3.004598 27 C 3.594298 3.566215 2.532647 3.629432 3.683465 28 C 4.229629 4.701105 3.806254 4.779592 4.687580 29 C 4.541526 5.062633 4.350428 5.133934 5.129492 30 C 4.243679 4.382533 3.848957 4.427868 4.662706 31 C 3.587090 3.107750 2.563075 3.125047 3.627855 32 H 3.130625 4.458665 5.201512 6.632122 7.611731 33 H 1.080525 2.857290 3.530637 4.814844 5.834478 34 H 4.346111 2.647227 1.924677 2.497894 3.087359 35 H 4.881445 2.752518 2.166794 1.092306 2.155050 36 H 8.141569 5.731087 5.870006 4.953892 5.685166 37 H 8.568718 6.484813 6.781982 6.303485 7.067950 38 H 10.027177 8.261925 8.513426 8.264612 8.883904 39 H 8.584789 7.244493 6.919463 7.065961 7.216371 40 H 6.835310 5.128266 4.622243 4.608495 4.788856 41 H 3.891070 3.804679 2.724043 3.871306 3.833871 42 H 5.365162 6.107080 5.433258 6.185853 6.097891 43 H 4.904005 5.065630 4.698152 5.102213 5.376049 44 H 2.740755 1.090564 2.189779 2.811704 4.229964 45 H 3.310523 1.090418 2.180627 2.759278 4.195806 46 H 6.011865 4.217485 2.779040 2.168628 1.091927 47 H 6.795796 4.716809 3.511152 2.172375 1.092462 48 H 5.800216 4.242997 2.824065 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735734 6.614321 5.703157 0.000000 20 C 3.596450 2.537600 1.474763 4.228482 0.000000 21 C 4.717100 3.035211 2.503633 3.719978 1.400000 22 C 5.973015 4.411916 3.775579 2.453711 2.420792 23 C 6.316863 5.203213 4.267410 1.435756 2.792726 24 C 5.537980 4.938900 3.764604 2.454498 2.420650 25 C 4.155224 3.756298 2.486661 3.721088 1.399563 26 C 3.866599 6.243135 5.750797 10.267260 6.753484 27 C 4.883225 7.243197 6.559687 10.510808 7.371006 28 C 6.139041 8.536732 7.913699 11.847681 8.752718 29 C 6.585594 8.990656 8.553621 12.890555 9.543811 30 C 5.873352 8.211418 7.955667 12.701667 9.082104 31 C 4.526570 6.845378 6.597949 11.457341 7.748648 32 H 6.796894 7.995189 7.091444 8.860828 7.165927 33 H 5.699434 7.612929 7.191126 11.224685 8.043345 34 H 2.465336 4.208098 3.188224 7.078554 3.782470 35 H 2.119893 4.265964 4.328694 9.791866 5.699091 36 H 3.490291 1.079728 2.208208 6.610730 2.939272 37 H 4.822887 2.753928 2.728913 4.585235 2.160664 38 H 6.860231 5.078124 4.649193 2.674223 3.403876 39 H 6.179574 5.875421 4.633395 2.675616 3.403750 40 H 3.776943 4.022116 2.685669 4.594855 2.150317 41 H 4.905695 7.147535 6.289742 9.754632 6.914173 42 H 7.651005 10.058588 9.631642 13.909760 10.615943 43 H 6.516168 8.768620 8.653596 13.591651 9.855011 44 H 3.360049 5.098133 4.953614 9.792498 6.061697 45 H 2.574938 3.925586 3.505184 8.033343 4.421360 46 H 2.772040 4.808918 4.204783 8.592087 5.104840 47 H 2.697991 4.502225 4.416591 9.465947 5.610547 48 H 3.440247 5.717163 5.413431 10.251432 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408001 1.386174 0.000000 26 C 8.008927 9.046830 9.004994 7.912177 6.708807 27 C 8.684987 9.588924 9.348334 8.143256 7.066465 28 C 10.068210 10.972501 10.709576 9.484600 8.431907 29 C 10.821536 11.825492 11.689685 10.520375 9.386281 30 C 10.294513 11.398751 11.425340 10.350095 9.126758 31 C 8.937418 10.065855 10.152128 9.127178 7.871700 32 H 7.919873 8.351881 8.078765 7.333221 6.846692 33 H 9.042425 9.998589 10.057692 9.169822 8.123790 34 H 5.100134 5.985504 5.825317 4.715987 3.535719 35 H 6.793239 8.061647 8.386870 7.535406 6.162838 36 H 2.942330 4.261382 5.271730 5.279891 4.280021 37 H 1.084508 2.133702 3.385938 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407117 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035973 8.663394 7.405618 6.430596 42 H 11.899690 12.892583 12.728954 11.540105 10.427807 43 H 11.020161 12.176560 12.286717 11.258013 10.001999 44 H 6.998762 8.151566 8.473039 7.720506 6.495897 45 H 5.339554 6.428656 6.726375 6.025606 4.851410 46 H 6.463737 7.450396 7.320610 6.160148 4.928922 47 H 6.816356 7.972989 8.115185 7.141699 5.825875 48 H 7.845055 8.947103 8.939455 7.825692 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574474 5.511312 6.296717 7.067079 7.117489 33 H 3.037151 3.513582 3.888589 3.882807 3.446220 34 H 3.197241 3.608348 4.992934 5.876643 5.635547 35 H 2.756835 4.038611 4.997260 5.053573 4.097526 36 H 7.296585 8.318241 9.606648 10.029987 9.206141 37 H 8.305437 9.122008 10.490542 11.129236 10.477939 38 H 10.017939 10.604731 11.989067 12.811807 12.339357 39 H 8.140785 8.187775 9.476535 10.605328 10.576466 40 H 5.904463 6.147511 7.491447 8.494959 8.326488 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162603 1.083431 44 H 2.747710 3.986266 4.920877 4.979279 4.051860 45 H 3.461145 4.469735 5.690343 6.120149 5.428712 46 H 3.332331 3.678972 4.773064 5.479268 5.251522 47 H 4.011560 4.744164 5.669402 5.993684 5.430025 48 H 2.669592 3.206069 3.958822 4.274847 3.880828 31 32 33 34 35 31 C 0.000000 32 H 6.419427 0.000000 33 H 2.988420 4.161547 0.000000 34 H 4.435702 4.992957 4.912395 0.000000 35 H 2.821875 7.126041 4.729997 3.499231 0.000000 36 H 7.842612 8.806726 8.543728 5.247748 5.211171 37 H 9.099050 8.376346 9.216693 5.630107 6.805300 38 H 10.992019 9.096565 10.831956 7.005976 8.928817 39 H 9.429577 7.383615 9.447050 5.001417 8.073495 40 H 7.129143 6.497594 7.548225 2.760988 5.623678 41 H 3.366816 5.165733 4.088637 3.167174 4.521367 42 H 3.386801 7.828365 4.644953 6.929806 6.061187 43 H 2.135332 7.911331 3.972656 6.557251 4.570012 44 H 2.816149 5.159376 2.707783 3.629708 2.568554 45 H 4.111730 4.597303 3.801684 2.534795 3.068155 46 H 4.260641 7.379398 6.166127 2.657937 3.061182 47 H 4.436059 8.580413 6.759997 3.902089 2.514659 48 H 3.080727 7.836365 5.637045 3.751636 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336833 0.000000 38 H 4.727223 2.458532 0.000000 39 H 6.290395 4.956414 4.301633 0.000000 40 H 4.745890 4.297044 4.956069 2.473173 0.000000 41 H 8.223259 8.795566 10.074073 7.347595 5.466961 42 H 11.093995 12.212338 13.883337 11.584477 9.516862 43 H 9.714077 11.119678 13.085273 11.536961 9.243467 44 H 5.988502 7.000808 8.947981 8.245522 6.077304 45 H 4.831412 5.443052 7.240816 6.601192 4.560218 46 H 5.819988 6.901557 8.477863 6.381173 4.040657 47 H 5.394378 7.007796 8.907644 7.552410 5.154197 48 H 6.715048 8.126551 9.938009 8.087103 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468582 5.976017 4.531985 0.000000 45 H 4.538887 7.175202 6.084286 1.772637 0.000000 46 H 3.518162 6.439761 6.086319 4.761942 4.406856 47 H 4.912586 6.913864 6.011052 4.912786 4.850453 48 H 3.563266 5.176667 4.579779 4.426504 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513488124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088955746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000512 0.000000953 0.000000482 2 9 0.000000338 0.000001422 0.000001161 3 9 -0.000000930 0.000000286 -0.000000306 4 8 -0.000000343 -0.000000376 -0.000000326 5 7 0.000000844 -0.000000324 0.000000297 6 7 0.000000888 -0.000000583 -0.000000212 7 7 0.000001682 -0.000000647 0.000000225 8 7 -0.000000428 0.000000356 -0.000000327 9 7 -0.000000378 -0.000002765 -0.000001804 10 6 0.000001920 -0.000001323 0.000000175 11 6 0.000000650 -0.000000650 0.000000760 12 6 0.000000788 0.000000566 0.000000448 13 6 -0.000000396 0.000000347 0.000000224 14 6 0.000000254 0.000001038 0.000000784 15 6 -0.000001193 0.000001169 0.000000096 16 6 -0.000000691 0.000001041 0.000000065 17 6 -0.000000047 0.000000781 0.000000643 18 6 -0.000000388 -0.000000232 0.000000222 19 6 -0.000000421 -0.000001999 -0.000001485 20 6 -0.000000006 -0.000000538 -0.000000474 21 6 0.000000426 -0.000000855 0.000000285 22 6 0.000000082 -0.000001214 -0.000000847 23 6 0.000000153 -0.000002074 -0.000001045 24 6 -0.000000626 -0.000001478 -0.000000781 25 6 -0.000000108 -0.000001006 -0.000000958 26 6 -0.000000036 0.000000322 0.000000356 27 6 -0.000000350 0.000000369 0.000000148 28 6 -0.000000811 0.000000820 -0.000000211 29 6 -0.000000106 0.000000862 0.000000202 30 6 -0.000000102 0.000001340 0.000000810 31 6 -0.000000163 0.000001354 0.000000506 32 1 0.000001725 -0.000001661 -0.000000185 33 1 0.000001279 0.000000309 0.000000587 34 1 -0.000000392 -0.000000202 -0.000000229 35 1 -0.000000155 0.000001290 0.000000711 36 1 0.000000320 0.000000630 0.000000488 37 1 0.000000441 -0.000000437 0.000000029 38 1 0.000000404 -0.000001487 -0.000000650 39 1 -0.000000659 -0.000001836 -0.000001476 40 1 -0.000000712 -0.000000884 -0.000000793 41 1 -0.000000681 0.000000076 -0.000000298 42 1 -0.000000515 0.000001203 0.000000537 43 1 -0.000000064 0.000001699 0.000001051 44 1 0.000001000 0.000000652 0.000000865 45 1 0.000000797 0.000000194 0.000000355 46 1 -0.000001370 0.000000787 -0.000000256 47 1 -0.000001264 0.000001454 0.000000127 48 1 -0.000001171 0.000001249 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002765 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000560 RMS 0.000000152 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= -9.96D-11 DEPred=-4.15D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 6.26D-05 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= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00250 0.00419 0.00606 0.00663 Eigenvalues --- 0.00836 0.00874 0.01363 0.01446 0.01503 Eigenvalues --- 0.01633 0.01823 0.01864 0.01918 0.01961 Eigenvalues --- 0.01992 0.02032 0.02143 0.02158 0.02175 Eigenvalues --- 0.02226 0.02250 0.02280 0.02364 0.02421 Eigenvalues --- 0.02472 0.02504 0.02629 0.02789 0.02942 Eigenvalues --- 0.03108 0.03662 0.04173 0.04280 0.04581 Eigenvalues --- 0.04847 0.05087 0.05102 0.05373 0.05529 Eigenvalues --- 0.05585 0.06043 0.06319 0.06697 0.07409 Eigenvalues --- 0.07795 0.08112 0.08390 0.09049 0.11029 Eigenvalues --- 0.11503 0.12994 0.13666 0.13988 0.14331 Eigenvalues --- 0.14440 0.14885 0.15196 0.15299 0.15588 Eigenvalues --- 0.15701 0.15868 0.15919 0.16283 0.16767 Eigenvalues --- 0.17176 0.17764 0.18971 0.19025 0.20396 Eigenvalues --- 0.20772 0.21301 0.21872 0.22196 0.22267 Eigenvalues --- 0.22559 0.23061 0.23333 0.24179 0.24287 Eigenvalues --- 0.24572 0.25444 0.26190 0.26544 0.27319 Eigenvalues --- 0.27862 0.28723 0.28953 0.30384 0.31488 Eigenvalues --- 0.31883 0.32312 0.32573 0.33539 0.33728 Eigenvalues --- 0.34068 0.34387 0.34573 0.34753 0.35077 Eigenvalues --- 0.35151 0.35192 0.35363 0.35545 0.35663 Eigenvalues --- 0.35703 0.35778 0.35947 0.36381 0.36719 Eigenvalues --- 0.36866 0.37404 0.38354 0.39370 0.39753 Eigenvalues --- 0.40241 0.41194 0.43139 0.43651 0.44471 Eigenvalues --- 0.44947 0.45155 0.45760 0.46969 0.47702 Eigenvalues --- 0.48175 0.48615 0.49385 0.50219 0.51424 Eigenvalues --- 0.51917 0.52768 0.53055 0.54918 0.59970 Eigenvalues --- 0.61912 0.64510 1.25131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-1.60084434D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38885 0.25078 0.11954 0.24265 -0.00182 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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3.10729 D107 -3.13278 0.00000 0.00001 0.00000 0.00000 -3.13277 D108 -0.00190 0.00000 0.00000 0.00000 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.364602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925962 6.672883 2 9 0 -2.016731 10.808379 2.836418 3 9 0 2.401845 9.484273 -0.008819 4 8 0 1.073548 8.395174 4.459977 5 7 0 1.118796 11.162726 5.088447 6 7 0 2.141139 10.899697 5.933393 7 7 0 2.716606 12.529646 4.474706 8 7 0 -0.509361 7.358205 6.484854 9 7 0 3.786670 4.284842 11.984563 10 6 0 3.070461 11.743894 5.526138 11 6 0 1.482694 12.129616 4.227297 12 6 0 -0.105873 10.394588 5.141455 13 6 0 -0.065422 9.168558 4.188088 14 6 0 -1.363906 8.315535 4.368353 15 6 0 -1.368310 7.099389 3.430983 16 6 0 -1.496641 7.856805 5.797013 17 6 0 -2.208041 7.236945 8.038229 18 6 0 -0.889386 7.009068 7.764264 19 6 0 2.996915 4.748047 11.272888 20 6 0 0.111147 6.432784 8.681739 21 6 0 -0.107144 6.404063 10.064319 22 6 0 0.833385 5.849640 10.917482 23 6 0 2.017878 5.320605 10.392516 24 6 0 2.251792 5.352507 9.013688 25 6 0 1.302022 5.905735 8.169085 26 6 0 0.056820 9.654379 2.746426 27 6 0 1.182318 9.332438 1.990227 28 6 0 1.304655 9.809498 0.695287 29 6 0 0.340836 10.608775 0.103121 30 6 0 -0.787646 10.936451 0.846320 31 6 0 -0.908124 10.458268 2.139710 32 1 0 4.035983 11.799260 6.008422 33 1 0 0.825701 12.505583 3.456230 34 1 0 0.919315 7.960260 5.317109 35 1 0 -2.220489 8.950639 4.131626 36 1 0 -2.756233 7.023438 8.943609 37 1 0 -1.010037 6.833148 10.484828 38 1 0 0.659250 5.832743 11.987175 39 1 0 3.170998 4.943590 8.610109 40 1 0 1.477336 5.927299 7.100006 41 1 0 1.958710 8.715603 2.422265 42 1 0 0.471862 10.964796 -0.911436 43 1 0 -1.573586 11.558402 0.434862 44 1 0 -0.944851 11.045769 4.893647 45 1 0 -0.215945 10.058789 6.173024 46 1 0 -0.485714 6.482537 3.612150 47 1 0 -2.261915 6.493576 3.598118 48 1 0 -1.360931 7.421083 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466600 3.876689 5.517747 2.838374 0.000000 6 N 5.978006 5.185313 6.114022 3.095697 1.352148 7 N 7.655801 5.296341 5.429122 4.449013 2.190467 8 N 2.553428 5.242800 7.427184 2.771467 4.367520 9 N 9.349800 12.646127 13.145076 8.993067 10.098478 10 C 7.255488 5.830035 6.015703 4.042065 2.082865 11 C 6.608502 3.990762 5.078124 3.763987 1.344945 12 C 4.094839 3.022548 5.800228 2.419319 1.446603 13 C 4.035057 2.885070 4.878638 1.403317 2.487915 14 C 2.848249 2.997878 5.891218 2.440475 3.845626 15 C 3.718698 3.811898 5.633292 2.949671 5.044165 16 C 1.734157 4.212767 7.180148 2.946757 4.274540 17 C 1.718465 6.312731 9.542353 4.991414 5.931342 18 C 2.540034 6.323712 8.796570 4.085671 5.333448 19 C 8.192886 11.534223 12.250014 7.963456 9.106193 20 C 3.986614 7.605358 9.491295 4.753995 6.024903 21 C 4.705210 8.676812 10.828241 6.063596 6.993361 22 C 6.079428 9.900296 11.621303 6.945272 7.892275 23 C 6.761655 10.172922 11.210322 6.748314 7.941780 24 C 6.292602 9.281460 9.924699 5.601997 7.102806 25 C 4.975587 7.967896 8.994090 4.472917 6.095889 26 C 5.262918 2.374748 3.622078 2.357029 2.981269 27 C 6.428712 3.623307 2.346590 2.643853 3.599021 28 C 7.598586 4.076004 1.343637 4.028227 4.600611 29 C 7.839989 3.615090 2.350487 4.941568 5.075979 30 C 6.918814 2.342551 3.607344 4.793814 4.656325 31 C 5.594976 1.355356 4.064570 3.683343 3.646877 32 H 8.051898 6.904983 6.651072 4.770902 3.124341 33 H 6.774419 3.368098 4.859949 4.238442 2.133846 34 H 4.139538 4.783929 5.734633 0.973455 3.216811 35 H 2.846543 2.273824 6.228484 3.356640 4.118211 36 H 2.454835 7.222909 10.621085 6.054076 6.856518 37 H 4.433100 8.678367 11.348392 6.563541 7.238653 38 H 6.778873 10.754263 12.659944 7.962186 8.729969 39 H 7.115260 9.728503 9.772170 5.791055 7.435811 40 H 4.914252 7.362854 8.002635 3.636373 5.620020 41 H 6.572549 4.511692 2.587931 2.244651 3.715157 42 H 8.874292 4.501552 2.594513 5.984736 6.037905 43 H 7.356544 2.554679 4.505875 5.763235 5.390856 44 H 4.133847 2.331839 6.137818 3.359711 2.076118 45 H 3.536090 3.864926 6.737809 2.713842 2.043653 46 H 4.210916 4.653889 5.519042 2.609269 5.163146 47 H 3.469666 4.388374 6.610969 3.934996 5.954096 48 H 4.613226 3.479321 4.914874 3.342466 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457737 6.418049 0.000000 9 N 9.114863 11.203560 7.625499 0.000000 10 C 1.319911 1.359459 5.741823 9.892505 0.000000 11 C 2.203863 1.320521 5.641915 11.270490 2.087289 12 C 2.435439 3.601307 3.344719 9.965390 3.472421 13 C 3.303307 4.372498 2.957971 9.973680 4.272761 14 C 4.627373 5.866909 2.475138 10.039002 5.723436 15 C 5.746358 6.874852 3.182909 10.375896 6.757499 16 C 4.744601 6.429261 1.302479 8.885835 6.003437 17 C 6.063123 8.059996 2.305037 7.760478 7.381448 18 C 5.260528 7.368931 1.379567 6.862785 6.565681 19 C 8.190565 10.336689 6.483222 1.159634 9.053862 20 C 5.623840 7.852341 2.463278 5.388113 6.850054 21 C 6.506154 8.760142 3.726222 4.831172 7.694547 22 C 7.214877 9.469867 4.871030 3.508439 8.295380 23 C 7.143195 9.353018 5.080213 2.595389 8.127004 24 C 6.346005 8.504689 4.247563 3.510249 7.326872 25 C 5.535530 7.715289 2.868346 4.833078 6.648056 26 C 4.006489 4.281188 4.423666 11.317547 4.601620 27 C 4.350194 4.329990 5.192402 11.495547 4.677913 28 C 5.415348 4.865883 6.543590 12.811322 5.495187 29 C 6.108829 5.333366 7.212181 13.893688 6.176444 30 C 5.870046 5.289919 6.683888 13.756043 6.118632 31 C 4.887217 4.783459 5.352540 12.532893 5.380508 32 H 2.098875 2.150930 6.372606 9.604317 1.080692 33 H 3.231962 2.147882 6.119677 12.209847 3.147005 34 H 3.242368 4.981886 1.940931 8.135438 4.357409 35 H 5.105780 6.107528 3.316849 10.932714 6.143378 36 H 6.933328 8.957756 3.347534 7.717311 8.240885 37 H 6.868936 9.080722 4.065237 5.634843 8.084212 38 H 8.032328 10.272216 5.828227 3.489521 9.082986 39 H 6.610644 8.651951 4.887955 3.492841 7.467604 40 H 5.150375 7.212418 2.524453 5.647086 6.232807 41 H 4.139030 4.397027 4.943534 10.696290 4.476669 42 H 7.045737 6.041371 8.287062 14.896863 6.985848 43 H 6.668352 5.972387 7.441548 14.663990 6.893669 44 H 3.259715 3.972867 4.039768 10.880189 4.124337 45 H 2.514040 4.193957 2.734316 9.117750 3.749468 46 H 5.639133 6.896838 3.003295 9.653000 6.632617 47 H 6.652390 7.873260 3.486011 10.573379 7.727699 48 H 6.077908 6.861599 4.185709 11.333305 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341566 1.553607 0.000000 14 C 4.761328 2.550058 1.564035 0.000000 15 C 5.836568 3.921454 2.559725 1.535478 0.000000 16 C 5.440346 2.967210 2.521453 1.506360 2.487618 17 C 7.216853 4.772957 4.810981 3.917131 4.685167 18 C 6.660098 4.353707 4.258092 3.669365 4.360602 19 C 10.316045 8.894110 8.894561 8.911585 9.277903 20 C 7.360509 5.317575 5.263890 4.932123 5.495780 21 C 8.329488 6.337103 6.494171 6.138176 6.787869 22 C 9.198820 7.409538 7.556972 7.334837 7.902975 23 C 9.201031 7.604555 7.592219 7.529715 7.943128 24 C 8.332482 6.780513 6.574051 6.590292 6.879196 25 C 7.369330 5.594507 5.325810 5.230666 5.568222 26 C 3.217591 2.512079 1.526222 2.538033 3.004595 27 C 3.594288 3.566207 2.532647 3.629439 3.683475 28 C 4.229626 4.701099 3.806255 4.779598 4.687586 29 C 4.541544 5.062632 4.350429 5.133936 5.129487 30 C 4.243712 4.382536 3.848957 4.427865 4.662692 31 C 3.587120 3.107755 2.563075 3.125043 3.627841 32 H 3.130627 4.458666 5.201512 6.632116 7.611726 33 H 1.080525 2.857290 3.530644 4.814856 5.834488 34 H 4.346103 2.647228 1.924676 2.497890 3.087361 35 H 4.881456 2.752516 2.166793 1.092306 2.155049 36 H 8.141570 5.731094 5.870007 4.953893 5.685169 37 H 8.568720 6.484828 6.781988 6.303488 7.067954 38 H 10.027182 8.261945 8.513435 8.264616 8.883908 39 H 8.584776 7.244502 6.919467 7.065965 7.216379 40 H 6.835292 5.128269 4.622243 4.608498 4.788865 41 H 3.891043 3.804667 2.724043 3.871316 3.833892 42 H 5.365180 6.107078 5.433258 6.185855 6.097886 43 H 4.904049 5.065636 4.698151 5.102206 5.376028 44 H 2.740752 1.090564 2.189779 2.811711 4.229967 45 H 3.310522 1.090418 2.180628 2.759273 4.195805 46 H 6.011866 4.217487 2.779040 2.168628 1.091927 47 H 6.795801 4.716811 3.511151 2.172376 1.092462 48 H 5.800221 4.242995 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614318 5.703156 0.000000 20 C 3.596452 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035210 2.503634 3.719975 1.400001 22 C 5.973018 4.411915 3.775579 2.453708 2.420792 23 C 6.316866 5.203212 4.267410 1.435755 2.792726 24 C 5.537984 4.938901 3.764605 2.454499 2.420651 25 C 4.155227 3.756300 2.486662 3.721089 1.399564 26 C 3.866600 6.243137 5.750797 10.267268 6.753485 27 C 4.883230 7.243200 6.559688 10.510813 7.371006 28 C 6.139045 8.536736 7.913701 11.847687 8.752718 29 C 6.585596 8.990660 8.553622 12.890562 9.543812 30 C 5.873351 8.211421 7.955667 12.701676 9.082105 31 C 4.526569 6.845381 6.597950 11.457351 7.748650 32 H 6.796880 7.995166 7.091416 8.860806 7.165893 33 H 5.699445 7.612939 7.191130 11.224690 8.043346 34 H 2.465331 4.208092 3.188217 7.078562 3.782466 35 H 2.119892 4.265964 4.328695 9.791870 5.699092 36 H 3.490292 1.079728 2.208208 6.610724 2.939272 37 H 4.822890 2.753927 2.728914 4.585232 2.160665 38 H 6.860234 5.078122 4.649193 2.674220 3.403876 39 H 6.179578 5.875422 4.633397 2.675618 3.403750 40 H 3.776946 4.022119 2.685672 4.594856 2.150317 41 H 4.905702 7.147538 6.289743 9.754635 6.914172 42 H 7.651007 10.058591 9.631643 13.909767 10.615944 43 H 6.516165 8.768621 8.653595 13.591661 9.855013 44 H 3.360065 5.098155 4.953632 9.792525 6.061716 45 H 2.574937 3.925588 3.505191 8.033372 4.421374 46 H 2.772041 4.808921 4.204788 8.592093 5.104846 47 H 2.697995 4.502231 4.416599 9.465953 5.610555 48 H 3.440250 5.717167 5.413435 10.251438 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008932 9.046837 9.005000 7.912179 6.708806 27 C 8.684989 9.588927 9.348337 8.143257 7.066463 28 C 10.068213 10.972505 10.709579 9.484600 8.431905 29 C 10.821541 11.825498 11.689690 10.520377 9.386279 30 C 10.294519 11.398759 11.425346 10.350098 9.126757 31 C 8.937425 10.065863 10.152136 9.127182 7.871700 32 H 7.919846 8.351856 8.078737 7.333185 6.846653 33 H 9.042432 9.998596 10.057695 9.169818 8.123784 34 H 5.100134 5.985506 5.825321 4.715991 3.535718 35 H 6.793241 8.061650 8.386873 7.535409 6.162840 36 H 2.942327 4.261377 5.271727 5.279890 4.280021 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246936 9.035974 8.663395 7.405618 6.430594 42 H 11.899694 12.892589 12.728958 11.540106 10.427805 43 H 11.020168 12.176568 12.286724 11.258016 10.001999 44 H 6.998788 8.151594 8.473064 7.720525 6.495913 45 H 5.339572 6.428679 6.726400 6.025628 4.851427 46 H 6.463741 7.450400 7.320616 6.160156 4.928930 47 H 6.816363 7.972994 8.115191 7.141708 5.825885 48 H 7.845060 8.947107 8.939461 7.825698 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574483 5.511307 6.296722 7.067103 7.117523 33 H 3.037163 3.513572 3.888583 3.882823 3.446258 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756839 4.038620 4.997269 5.053578 4.097526 36 H 7.296588 8.318244 9.606652 10.029991 9.206145 37 H 8.305443 9.122012 10.490546 11.129243 10.477948 38 H 10.017947 10.604736 11.989073 12.811816 12.339368 39 H 8.140786 8.187775 9.476534 10.605328 10.576467 40 H 5.904460 6.147507 7.491443 8.494955 8.326484 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747703 3.986251 4.920861 4.979267 4.051854 45 H 3.461144 4.469733 5.690340 6.120148 5.428712 46 H 3.332327 3.678981 4.773068 5.479262 5.251507 47 H 4.011557 4.744175 5.669408 5.993679 5.430009 48 H 2.669587 3.206081 3.958830 4.274840 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419453 0.000000 33 H 2.988456 4.161548 0.000000 34 H 4.435701 4.992941 4.912392 0.000000 35 H 2.821875 7.126040 4.730016 3.499227 0.000000 36 H 7.842615 8.806702 8.543739 5.247741 5.211172 37 H 9.099059 8.376323 9.216704 5.630106 6.805302 38 H 10.992030 9.096546 10.831967 7.005979 8.928820 39 H 9.429579 7.383575 9.447042 5.001422 8.073499 40 H 7.129140 6.497550 7.548215 2.760985 5.623680 41 H 3.366816 5.165707 4.088611 3.167177 4.521378 42 H 3.386801 7.828392 4.644969 6.929807 6.061192 43 H 2.135332 7.911374 3.972706 6.557250 4.570008 44 H 2.816146 5.159378 2.707781 3.629711 2.568560 45 H 4.111729 4.597306 3.801683 2.534804 3.068143 46 H 4.260628 7.379390 6.166133 2.657942 3.061181 47 H 4.436044 8.580406 6.760009 3.902091 2.514658 48 H 3.080708 7.836364 5.637055 3.751639 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290394 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795568 10.074075 7.347594 5.466958 42 H 11.093999 12.212345 13.883345 11.584475 9.516857 43 H 9.714079 11.119687 13.085285 11.536961 9.243462 44 H 5.988526 7.000837 8.948012 8.245537 6.077314 45 H 4.831414 5.443068 7.240842 6.601214 4.560231 46 H 5.819990 6.901561 8.477867 6.381182 4.040667 47 H 5.394384 7.007801 8.907648 7.552420 5.154211 48 H 6.715051 8.126555 9.938013 8.087110 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976004 4.531983 0.000000 45 H 4.538884 7.175201 6.084286 1.772636 0.000000 46 H 3.518184 6.439754 6.086299 4.761946 4.406862 47 H 4.912607 6.913857 6.011028 4.912791 4.850451 48 H 3.563289 5.176661 4.579752 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509118613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084586629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 73. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000001 0.000001316 0.000000821 2 9 0.000000324 0.000001562 0.000001032 3 9 -0.000001029 0.000000179 -0.000000268 4 8 -0.000000418 -0.000000023 -0.000000083 5 7 0.000001168 -0.000000375 0.000000450 6 7 0.000001157 -0.000000898 -0.000000044 7 7 0.000001413 -0.000000928 0.000000200 8 7 -0.000000155 0.000000007 0.000000045 9 7 -0.000000199 -0.000002743 -0.000001743 10 6 0.000001165 -0.000001176 -0.000000011 11 6 0.000001453 -0.000000032 0.000000382 12 6 0.000000601 0.000000198 0.000000605 13 6 0.000000288 0.000000320 0.000000132 14 6 -0.000000483 0.000001086 0.000000335 15 6 -0.000001026 0.000001111 0.000000092 16 6 -0.000000152 0.000000642 0.000000370 17 6 0.000000101 0.000000427 0.000000280 18 6 -0.000000110 0.000000105 -0.000000039 19 6 0.000000249 -0.000002497 -0.000001128 20 6 -0.000000116 -0.000000519 -0.000000316 21 6 0.000000116 -0.000000717 -0.000000561 22 6 0.000000050 -0.000001214 -0.000000622 23 6 -0.000000448 -0.000001575 -0.000001052 24 6 -0.000000427 -0.000001600 -0.000001360 25 6 -0.000000601 -0.000000872 -0.000000729 26 6 -0.000000212 0.000000890 0.000000338 27 6 -0.000000559 0.000000294 -0.000000081 28 6 -0.000000418 0.000000471 -0.000000047 29 6 -0.000000531 0.000001113 0.000000489 30 6 -0.000000069 0.000001439 0.000000748 31 6 0.000000119 0.000001151 0.000000689 32 1 0.000001470 -0.000001674 -0.000000257 33 1 0.000001143 0.000000142 0.000000669 34 1 -0.000000190 -0.000000233 -0.000000358 35 1 -0.000000159 0.000001342 0.000000712 36 1 0.000000182 0.000000620 0.000000422 37 1 0.000000524 -0.000000440 -0.000000022 38 1 0.000000466 -0.000001422 -0.000000570 39 1 -0.000000746 -0.000001865 -0.000001399 40 1 -0.000000709 -0.000000829 -0.000000798 41 1 -0.000000673 -0.000000162 -0.000000395 42 1 -0.000000520 0.000001216 0.000000420 43 1 0.000000120 0.000001883 0.000001076 44 1 0.000000859 0.000000656 0.000000827 45 1 0.000000885 0.000000122 0.000000439 46 1 -0.000001287 0.000000706 -0.000000187 47 1 -0.000001386 0.000001437 0.000000249 48 1 -0.000001230 0.000001360 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002743 RMS 0.000000852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000517 RMS 0.000000086 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= 1.07D-10 DEPred=-3.36D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 6.40D-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 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00032 0.00189 0.00283 0.00436 Eigenvalues --- 0.00469 0.00627 0.00904 0.01043 0.01177 Eigenvalues --- 0.01344 0.01532 0.01679 0.01811 0.01919 Eigenvalues --- 0.01953 0.01976 0.02022 0.02057 0.02112 Eigenvalues --- 0.02151 0.02189 0.02225 0.02252 0.02292 Eigenvalues --- 0.02407 0.02454 0.02544 0.02660 0.02751 Eigenvalues --- 0.02934 0.03275 0.03520 0.03858 0.04177 Eigenvalues --- 0.04461 0.04688 0.05100 0.05210 0.05486 Eigenvalues --- 0.05623 0.05821 0.05972 0.06287 0.06671 Eigenvalues --- 0.07384 0.07786 0.08007 0.08530 0.10126 Eigenvalues --- 0.11157 0.12443 0.12759 0.12982 0.13761 Eigenvalues --- 0.14227 0.14570 0.14819 0.15011 0.15257 Eigenvalues --- 0.15599 0.15720 0.15879 0.16062 0.16445 Eigenvalues --- 0.17304 0.17509 0.18084 0.19405 0.19822 Eigenvalues --- 0.20424 0.20958 0.21621 0.21873 0.22084 Eigenvalues --- 0.22482 0.22760 0.22868 0.23299 0.24293 Eigenvalues --- 0.24519 0.25126 0.25598 0.26058 0.26652 Eigenvalues --- 0.26787 0.27333 0.27979 0.29045 0.30130 Eigenvalues --- 0.31051 0.31950 0.32064 0.32708 0.32988 Eigenvalues --- 0.33605 0.34116 0.34419 0.34679 0.34818 Eigenvalues --- 0.35015 0.35123 0.35274 0.35424 0.35575 Eigenvalues --- 0.35658 0.35704 0.35851 0.35913 0.36777 Eigenvalues --- 0.36891 0.37575 0.38225 0.38650 0.39141 Eigenvalues --- 0.39580 0.40662 0.41999 0.42453 0.43295 Eigenvalues --- 0.44329 0.44865 0.45857 0.45949 0.47016 Eigenvalues --- 0.47222 0.47922 0.48552 0.49024 0.49852 Eigenvalues --- 0.51362 0.52402 0.53008 0.54926 0.58400 Eigenvalues --- 0.61668 0.62381 1.25787 Eigenvalue 1 is 1.23D-07 Eigenvector: D64 D61 D66 D72 D19 1 0.22390 0.20340 0.20017 0.19851 0.19510 D58 D60 D55 D57 D68 1 0.18565 0.18231 0.18154 0.16457 0.16144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-4.80030311D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58546 0.34530 0.06493 0.00873 -0.00442 Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27707 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.354219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925966 6.672889 2 9 0 -2.016709 10.808415 2.836426 3 9 0 2.401834 9.484233 -0.008824 4 8 0 1.073534 8.395155 4.459979 5 7 0 1.118798 11.162717 5.088454 6 7 0 2.141144 10.899700 5.933401 7 7 0 2.716589 12.529658 4.474718 8 7 0 -0.509378 7.358178 6.484839 9 7 0 3.786685 4.284914 11.984588 10 6 0 3.070456 11.743911 5.526151 11 6 0 1.482683 12.129611 4.227306 12 6 0 -0.105867 10.394577 5.141465 13 6 0 -0.065425 9.168551 4.188090 14 6 0 -1.363915 8.315536 4.368352 15 6 0 -1.368327 7.099396 3.430973 16 6 0 -1.496657 7.856798 5.797009 17 6 0 -2.208045 7.236941 8.038230 18 6 0 -0.889394 7.009045 7.764253 19 6 0 2.996930 4.748087 11.272894 20 6 0 0.111145 6.432764 8.681723 21 6 0 -0.107137 6.404059 10.064306 22 6 0 0.833398 5.849650 10.917469 23 6 0 2.017893 5.320618 10.392505 24 6 0 2.251798 5.352505 9.013678 25 6 0 1.302019 5.905712 8.169070 26 6 0 0.056820 9.654373 2.746428 27 6 0 1.182310 9.332412 1.990226 28 6 0 1.304655 9.809476 0.695286 29 6 0 0.340853 10.608778 0.103127 30 6 0 -0.787623 10.936471 0.846329 31 6 0 -0.908108 10.458284 2.139716 32 1 0 4.035975 11.799293 6.008439 33 1 0 0.825689 12.505571 3.456238 34 1 0 0.919289 7.960237 5.317108 35 1 0 -2.220490 8.950652 4.131626 36 1 0 -2.756238 7.023439 8.943611 37 1 0 -1.010027 6.833149 10.484817 38 1 0 0.659269 5.832767 11.987164 39 1 0 3.171007 4.943594 8.610098 40 1 0 1.477330 5.927263 7.099990 41 1 0 1.958693 8.715566 2.422263 42 1 0 0.471886 10.964802 -0.911427 43 1 0 -1.573552 11.558438 0.434875 44 1 0 -0.944844 11.045762 4.893665 45 1 0 -0.215937 10.058769 6.173033 46 1 0 -0.485748 6.482524 3.612159 47 1 0 -2.261948 6.493601 3.598085 48 1 0 -1.360914 7.421092 2.387157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896702 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652283 4.243743 4.787553 0.000000 5 N 5.466598 3.876669 5.517765 2.838385 0.000000 6 N 5.978014 5.185299 6.114045 3.095724 1.352148 7 N 7.655795 5.296299 5.429165 4.449040 2.190464 8 N 2.553424 5.242814 7.427174 2.771460 4.367535 9 N 9.349799 12.646119 13.145062 8.993054 10.098438 10 C 7.255494 5.830010 6.015741 4.042102 2.082866 11 C 6.608492 3.990720 5.078155 3.764000 1.344943 12 C 4.094836 3.022546 5.800239 2.419318 1.446601 13 C 4.035057 2.885076 4.878638 1.403315 2.487919 14 C 2.848252 2.997897 5.891212 2.440470 3.845627 15 C 3.718707 3.811917 5.633273 2.949667 5.044167 16 C 1.734153 4.212784 7.180144 2.946754 4.274547 17 C 1.718466 6.312750 9.542347 4.991403 5.931339 18 C 2.540033 6.323727 8.796559 4.085659 5.333453 19 C 8.192886 11.534216 12.249995 7.963440 9.106160 20 C 3.986614 7.605366 9.491276 4.753977 6.024899 21 C 4.705206 8.676811 10.828220 6.063574 6.993342 22 C 6.079423 9.900289 11.621276 6.945246 7.892246 23 C 6.761658 10.172918 11.210296 6.748293 7.941754 24 C 6.292607 9.281462 9.924677 5.601981 7.102790 25 C 4.975594 7.967907 8.994073 4.472906 6.095889 26 C 5.262920 2.374749 3.622079 2.357031 2.981273 27 C 6.428709 3.623308 2.346591 2.643854 3.599037 28 C 7.598588 4.076005 1.343636 4.028230 4.600623 29 C 7.839998 3.615090 2.350485 4.941569 5.075976 30 C 6.918827 2.342549 3.607343 4.793814 4.656313 31 C 5.594989 1.355357 4.064569 3.683345 3.646866 32 H 8.051909 6.904961 6.651118 4.770948 3.124344 33 H 6.774404 3.368045 4.859976 4.238448 2.133846 34 H 4.139520 4.783930 5.734636 0.973456 3.216825 35 H 2.846552 2.273841 6.228476 3.356633 4.118203 36 H 2.454832 7.222925 10.621078 6.054066 6.856512 37 H 4.433093 8.678366 11.348372 6.563518 7.238632 38 H 6.778865 10.754252 12.659915 7.962158 8.729933 39 H 7.115268 9.728505 9.772146 5.791041 7.435793 40 H 4.914265 7.362875 8.002623 3.636372 5.620035 41 H 6.572540 4.511693 2.587935 2.244650 3.715178 42 H 8.874302 4.501552 2.594509 5.984736 6.037900 43 H 7.356561 2.554676 4.505874 5.763236 5.390839 44 H 4.133840 2.331837 6.137836 3.359710 2.076112 45 H 3.536086 3.864932 6.737816 2.713835 2.043656 46 H 4.210903 4.653916 5.519049 2.609275 5.163160 47 H 3.469686 4.388381 6.610940 3.934998 5.954098 48 H 4.613248 3.479349 4.914830 3.342444 5.238868 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457771 6.418072 0.000000 9 N 9.114826 11.203529 7.625507 0.000000 10 C 1.319912 1.359459 5.741859 9.892474 0.000000 11 C 2.203863 1.320520 5.641926 11.270454 2.087291 12 C 2.435440 3.601302 3.344726 9.965353 3.472421 13 C 3.303322 4.372505 2.957971 9.973667 4.272779 14 C 4.627388 5.866911 2.475133 10.039006 5.723452 15 C 5.746377 6.874859 3.182901 10.375924 6.757521 16 C 4.744623 6.429270 1.302480 8.885843 6.003460 17 C 6.063130 8.059993 2.305037 7.760476 7.381456 18 C 5.260548 7.368942 1.379567 6.862786 6.565704 19 C 8.190536 10.336664 6.483228 1.159634 9.053840 20 C 5.623850 7.852346 2.463279 5.388114 6.850069 21 C 6.506145 8.760129 3.726221 4.831161 7.694541 22 C 7.214855 9.469844 4.871028 3.508425 8.295364 23 C 7.143175 9.353001 5.080217 2.595387 8.126992 24 C 6.346000 8.504687 4.247569 3.510262 7.326876 25 C 5.535545 7.715303 2.868353 4.833087 6.648079 26 C 4.006500 4.281194 4.423664 11.317535 4.601634 27 C 4.350216 4.330022 5.192394 11.495533 4.677947 28 C 5.415363 4.865907 6.543584 12.811308 5.495211 29 C 6.108828 5.333359 7.212179 13.893672 6.176443 30 C 5.870037 5.289891 6.683890 13.756028 6.118616 31 C 4.887212 4.783436 5.352545 12.532881 5.380498 32 H 2.098877 2.150933 6.372652 9.604291 1.080693 33 H 3.231962 2.147879 6.119680 12.209810 3.147005 34 H 3.242405 4.981919 1.940917 8.135432 4.357455 35 H 5.105784 6.107515 3.316849 10.932715 6.143379 36 H 6.933333 8.957750 3.347536 7.717312 8.240889 37 H 6.868922 9.080703 4.065235 5.634825 8.084200 38 H 8.032297 10.272183 5.828224 3.489497 9.082958 39 H 6.610637 8.651949 4.887962 3.492865 7.467607 40 H 5.150408 7.212450 2.524467 5.647099 6.232850 41 H 4.139060 4.397076 4.943520 10.696275 4.476719 42 H 7.045732 6.041360 8.287060 14.896846 6.985842 43 H 6.668335 5.972346 7.441553 14.663975 6.893642 44 H 3.259709 3.972852 4.039769 10.880148 4.124328 45 H 2.514044 4.193957 2.734323 9.117705 3.749472 46 H 5.639164 6.896868 3.003268 9.653018 6.632658 47 H 6.652415 7.873264 3.486021 10.573444 7.727725 48 H 6.077909 6.861588 4.185698 11.333317 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523791 0.000000 13 C 3.341565 1.553609 0.000000 14 C 4.761321 2.550059 1.564034 0.000000 15 C 5.836563 3.921455 2.559723 1.535479 0.000000 16 C 5.440346 2.967214 2.521455 1.506360 2.487620 17 C 7.216844 4.772952 4.810978 3.917133 4.685175 18 C 6.660100 4.353706 4.258089 3.669364 4.360603 19 C 10.316014 8.894077 8.894547 8.911586 9.277923 20 C 7.360504 5.317564 5.263881 4.932120 5.495782 21 C 8.329468 6.337080 6.494156 6.138169 6.787872 22 C 9.198792 7.409507 7.556952 7.334829 7.902980 23 C 9.201007 7.604527 7.592204 7.529714 7.943140 24 C 8.332470 6.780494 6.574041 6.590295 6.879210 25 C 7.369333 5.594501 5.325807 5.230670 5.568231 26 C 3.217590 2.512085 1.526223 2.538032 3.004588 27 C 3.594310 3.566217 2.532647 3.629433 3.683458 28 C 4.229643 4.701109 3.806256 4.779595 4.687574 29 C 4.541537 5.062637 4.350430 5.133939 5.129485 30 C 4.243686 4.382538 3.848958 4.427873 4.662697 31 C 3.587095 3.107757 2.563077 3.125051 3.627847 32 H 3.130630 4.458669 5.201535 6.632139 7.611758 33 H 1.080524 2.857286 3.530637 4.814843 5.834473 34 H 4.346120 2.647226 1.924673 2.497878 3.087352 35 H 4.881437 2.752512 2.166788 1.092306 2.155051 36 H 8.141559 5.731086 5.870004 4.953895 5.685178 37 H 8.568696 6.484804 6.781972 6.303480 7.067955 38 H 10.027146 8.261908 8.513412 8.264606 8.883913 39 H 8.584762 7.244483 6.919458 7.065969 7.216397 40 H 6.835310 5.128277 4.622250 4.608510 4.788878 41 H 3.891075 3.804674 2.724040 3.871305 3.833871 42 H 5.365172 6.107083 5.433259 6.185858 6.097884 43 H 4.904013 5.065636 4.698152 5.102215 5.376037 44 H 2.740739 1.090564 2.189780 2.811709 4.229966 45 H 3.310522 1.090419 2.180628 2.759273 4.195806 46 H 6.011881 4.217493 2.779048 2.168626 1.091928 47 H 6.795792 4.716813 3.511150 2.172377 1.092461 48 H 5.800202 4.242991 2.824051 2.173746 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226545 1.365958 0.000000 19 C 7.735744 6.614318 5.703158 0.000000 20 C 3.596454 2.537602 1.474764 4.228482 0.000000 21 C 4.717101 3.035208 2.503633 3.719968 1.400002 22 C 5.973016 4.411912 3.775577 2.453699 2.420792 23 C 6.316871 5.203216 4.267413 1.435754 2.792729 24 C 5.537993 4.938906 3.764608 2.454507 2.420651 25 C 4.155238 3.756307 2.486667 3.721095 1.399564 26 C 3.866601 6.243137 5.750795 10.267254 6.753476 27 C 4.883226 7.243194 6.559678 10.510795 7.370990 28 C 6.139045 8.536734 7.913694 11.847669 8.752704 29 C 6.585599 8.990663 8.553620 12.890544 9.543803 30 C 5.873359 8.211429 7.955671 12.701661 9.082101 31 C 4.526578 6.845390 6.597955 11.457339 7.748648 32 H 6.796910 7.995180 7.091447 8.860790 7.165918 33 H 5.699437 7.612927 7.191126 11.224658 8.043336 34 H 2.465319 4.208073 3.188199 7.078551 3.782447 35 H 2.119893 4.265972 4.328698 9.791870 5.699093 36 H 3.490292 1.079728 2.208213 6.610729 2.939280 37 H 4.822885 2.753921 2.728913 4.585221 2.160667 38 H 6.860229 5.078116 4.649190 2.674205 3.403876 39 H 6.179589 5.875430 4.633400 2.675633 3.403750 40 H 3.776965 4.022130 2.685680 4.594863 2.150319 41 H 4.905694 7.147526 6.289726 9.754614 6.914149 42 H 7.651010 10.058596 9.631641 13.909748 10.615933 43 H 6.516174 8.768633 8.653602 13.591646 9.855011 44 H 3.360062 5.098145 4.953628 9.792489 6.061703 45 H 2.574939 3.925579 3.505187 8.033333 4.421359 46 H 2.772028 4.808905 4.204764 8.592100 5.104825 47 H 2.698007 4.502261 4.416621 9.466009 5.610584 48 H 3.440255 5.717182 5.413434 10.251443 6.539519 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788219 2.425580 1.398891 0.000000 25 C 2.413709 2.788629 2.408003 1.386175 0.000000 26 C 8.008917 9.046817 9.004984 7.912169 6.708802 27 C 8.684969 9.588902 9.348315 8.143239 7.066450 28 C 10.068195 10.972481 10.709558 9.484583 8.431893 29 C 10.821526 11.825476 11.689671 10.520362 9.386272 30 C 10.294509 11.398742 11.425332 10.350089 9.126756 31 C 8.937417 10.065849 10.152125 9.127176 7.871702 32 H 7.919847 8.351846 8.078733 7.333200 6.846688 33 H 9.042409 9.998565 10.057669 9.169802 8.123781 34 H 5.100110 5.985482 5.825305 4.715980 3.535709 35 H 6.793237 8.061644 8.386873 7.535413 6.162847 36 H 2.942333 4.261383 5.271739 5.279902 4.280033 37 H 1.084508 2.133699 3.385937 3.872475 3.401233 38 H 2.147356 1.083906 2.156639 3.407114 3.872505 39 H 3.872197 3.407245 2.156107 1.083988 2.147858 40 H 3.394854 3.872185 3.391295 2.142976 1.083572 41 H 8.246910 9.035944 8.663368 7.405594 6.430574 42 H 11.899679 12.892566 12.728937 11.540090 10.427796 43 H 11.020160 12.176553 12.286712 11.258009 10.001999 44 H 6.998762 8.151560 8.473035 7.720505 6.495905 45 H 5.339545 6.428643 6.726367 6.025603 4.851416 46 H 6.463722 7.450385 7.320611 6.160155 4.928921 47 H 6.816395 7.973032 8.115238 7.141755 5.825923 48 H 7.845057 8.947104 8.939459 7.825696 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385434 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442792 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384207 32 H 5.574503 5.511346 6.296751 7.067105 7.117509 33 H 3.037157 3.513589 3.888597 3.882814 3.446226 34 H 3.197240 3.608350 4.992938 5.876645 5.635546 35 H 2.756834 4.038612 4.997265 5.053579 4.097531 36 H 7.296587 8.318238 9.606650 10.029994 9.206152 37 H 8.305428 9.121992 10.490529 11.129229 10.477937 38 H 10.017924 10.604709 11.989047 12.811791 12.339347 39 H 8.140775 8.187756 9.476515 10.605311 10.576456 40 H 5.904464 6.147501 7.491437 8.494954 8.326491 41 H 2.145592 1.081631 2.146359 3.402947 3.867588 42 H 3.907609 3.404261 2.147046 1.083164 2.162608 43 H 3.409817 3.868990 3.377981 2.162605 1.083431 44 H 2.747712 3.986265 4.920877 4.979280 4.051863 45 H 3.461149 4.469739 5.690348 6.120154 5.428716 46 H 3.332340 3.678987 4.773080 5.479283 5.251532 47 H 4.011543 4.744151 5.669384 5.993661 5.429998 48 H 2.669567 3.206040 3.958796 4.274827 3.880812 31 32 33 34 35 31 C 0.000000 32 H 6.419446 0.000000 33 H 2.988422 4.161550 0.000000 34 H 4.435701 4.992998 4.912399 0.000000 35 H 2.821880 7.126046 4.729990 3.499214 0.000000 36 H 7.842623 8.806712 8.543725 5.247725 5.211177 37 H 9.099050 8.376317 9.216678 5.630080 6.805297 38 H 10.992011 9.096523 10.831930 7.005953 8.928812 39 H 9.429572 7.383591 9.447025 5.001415 8.073504 40 H 7.129150 6.497606 7.548225 2.760989 5.623694 41 H 3.366816 5.165765 4.088636 3.167177 4.521367 42 H 3.386801 7.828388 4.644959 6.929808 6.061195 43 H 2.135331 7.911348 3.972663 6.557249 4.570016 44 H 2.816153 5.159369 2.707771 3.629705 2.568552 45 H 4.111735 4.597312 3.801684 2.534794 3.068142 46 H 4.260651 7.379443 6.166139 2.657934 3.061181 47 H 4.436037 8.580444 6.759985 3.902093 2.514654 48 H 3.080714 7.836373 5.637029 3.751615 2.474186 36 37 38 39 40 36 H 0.000000 37 H 2.336832 0.000000 38 H 4.727219 2.458527 0.000000 39 H 6.290408 4.956413 4.301631 0.000000 40 H 4.745907 4.297048 4.956069 2.473171 0.000000 41 H 8.223250 8.795542 10.074043 7.347569 5.466944 42 H 11.094003 12.212330 13.883319 11.584457 9.516855 43 H 9.714090 11.119679 13.085265 11.536953 9.243472 44 H 5.988513 7.000809 8.947972 8.245517 6.077320 45 H 4.831403 5.443040 7.240800 6.601188 4.560234 46 H 5.819974 6.901539 8.477851 6.381188 4.040663 47 H 5.394414 7.007831 8.907686 7.552470 5.154249 48 H 6.715068 8.126555 9.938010 8.087107 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519673 0.000000 44 H 4.468576 5.976017 4.531989 0.000000 45 H 4.538886 7.175206 6.084290 1.772637 0.000000 46 H 3.518184 6.439775 6.086325 4.761950 4.406858 47 H 4.912585 6.913840 6.011019 4.912785 4.850458 48 H 3.563241 5.176649 4.579766 4.426503 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322643 0.0729776 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506649810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082117879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000010 -0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000001436 0.000001991 0.000001233 2 9 0.000000812 0.000000913 0.000001060 3 9 -0.000000011 0.000000020 -0.000000584 4 8 0.000000783 -0.000000402 0.000000810 5 7 0.000001497 -0.000001228 0.000001199 6 7 0.000001504 -0.000000557 0.000000332 7 7 0.000003260 -0.000000327 0.000000136 8 7 0.000000347 0.000000773 0.000001118 9 7 0.000000465 -0.000003729 -0.000001186 10 6 -0.000000254 -0.000001619 -0.000000549 11 6 0.000002918 0.000000750 0.000000765 12 6 -0.000000689 -0.000001364 0.000000568 13 6 0.000000055 0.000000929 0.000000588 14 6 -0.000002114 0.000001667 -0.000001397 15 6 -0.000000229 0.000001097 0.000000517 16 6 0.000001726 -0.000000677 -0.000000079 17 6 0.000000259 -0.000000274 -0.000000674 18 6 -0.000000489 0.000000600 -0.000000003 19 6 0.000000757 -0.000001927 -0.000002562 20 6 -0.000000042 -0.000000412 0.000000744 21 6 -0.000000616 -0.000000385 -0.000001964 22 6 0.000000410 -0.000001435 0.000000476 23 6 -0.000002327 -0.000000734 -0.000000181 24 6 0.000001142 -0.000002804 -0.000001790 25 6 -0.000001458 0.000000060 -0.000000418 26 6 0.000000505 0.000001198 0.000001016 27 6 -0.000000170 0.000001011 -0.000000676 28 6 -0.000001235 0.000000353 0.000001801 29 6 -0.000000851 0.000000884 0.000000405 30 6 0.000000259 0.000001523 -0.000000235 31 6 -0.000001046 0.000001068 0.000001728 32 1 0.000000834 -0.000001792 -0.000000827 33 1 0.000000463 0.000000224 0.000000271 34 1 0.000000431 -0.000000274 -0.000001101 35 1 -0.000000624 0.000001087 0.000000655 36 1 0.000000804 0.000000619 0.000000430 37 1 0.000000518 -0.000000604 -0.000000366 38 1 0.000000461 -0.000001488 -0.000000899 39 1 -0.000001070 -0.000001869 -0.000001302 40 1 -0.000000726 -0.000000738 -0.000000866 41 1 -0.000000857 -0.000000205 -0.000000689 42 1 -0.000000735 0.000001297 0.000000239 43 1 0.000000113 0.000001923 0.000001007 44 1 0.000000184 0.000000616 0.000000796 45 1 0.000001233 0.000000675 -0.000000436 46 1 -0.000001491 0.000000703 -0.000000414 47 1 -0.000001750 0.000001219 0.000000416 48 1 -0.000001522 0.000001643 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003729 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002548 RMS 0.000000581 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= 2.35D-10 DEPred=-1.35D-11 R=-1.73D+01 Trust test=-1.73D+01 RLast= 1.19D-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 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00154 0.00205 0.00305 0.00484 Eigenvalues --- 0.00521 0.00738 0.00946 0.01028 0.01330 Eigenvalues --- 0.01449 0.01548 0.01638 0.01838 0.01855 Eigenvalues --- 0.01951 0.02001 0.02083 0.02106 0.02149 Eigenvalues --- 0.02161 0.02186 0.02201 0.02309 0.02334 Eigenvalues --- 0.02360 0.02433 0.02461 0.02654 0.02856 Eigenvalues --- 0.02886 0.03470 0.03685 0.03959 0.04208 Eigenvalues --- 0.04727 0.04943 0.05142 0.05319 0.05458 Eigenvalues --- 0.05549 0.05805 0.05905 0.06229 0.06728 Eigenvalues --- 0.07633 0.07913 0.08286 0.08492 0.10040 Eigenvalues --- 0.11333 0.12540 0.13112 0.13456 0.13813 Eigenvalues --- 0.14160 0.14334 0.15051 0.15207 0.15468 Eigenvalues --- 0.15579 0.15747 0.15876 0.16054 0.16344 Eigenvalues --- 0.16669 0.17801 0.18397 0.19077 0.19683 Eigenvalues --- 0.20057 0.21223 0.21592 0.22042 0.22152 Eigenvalues --- 0.22453 0.22656 0.23264 0.23341 0.24092 Eigenvalues --- 0.24175 0.24697 0.25753 0.26323 0.26932 Eigenvalues --- 0.27153 0.27861 0.28262 0.30177 0.30372 Eigenvalues --- 0.30671 0.32231 0.32433 0.32815 0.33449 Eigenvalues --- 0.33615 0.34155 0.34491 0.34541 0.34885 Eigenvalues --- 0.35044 0.35109 0.35402 0.35523 0.35576 Eigenvalues --- 0.35677 0.35770 0.35809 0.35966 0.36194 Eigenvalues --- 0.36718 0.37138 0.37775 0.38077 0.38939 Eigenvalues --- 0.40195 0.40612 0.41330 0.42290 0.44033 Eigenvalues --- 0.44448 0.44987 0.45690 0.46345 0.47003 Eigenvalues --- 0.47555 0.47959 0.48939 0.49104 0.49414 Eigenvalues --- 0.51300 0.51988 0.52392 0.54601 0.59221 Eigenvalues --- 0.61079 0.63285 1.25894 Eigenvalue 1 is 4.86D-07 Eigenvector: D81 D97 D82 D104 D71 1 -0.25316 0.17215 -0.16287 0.16254 0.15414 D78 D67 D2 D61 D55 1 0.15352 -0.15276 0.15108 0.14977 0.13688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-1.77234671D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01207 0.57490 0.56086 0.04013 -0.18797 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 0.00000 0.00001 0.00000 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56126 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00001 0.00001 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 -0.00001 2.46132 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00000 2.78691 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00002 0.00003 1.86319 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11053 0.00000 0.00000 0.00001 0.00000 2.11053 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78762 A7 1.78548 0.00000 0.00000 0.00000 -0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00980 0.00000 0.00000 0.00000 0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14426 0.00000 0.00000 -0.00001 -0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 -0.00001 1.95466 A16 1.90275 0.00000 0.00001 0.00001 0.00001 1.90277 A17 1.85840 0.00000 0.00000 -0.00002 -0.00002 1.85838 A18 1.93029 0.00000 0.00000 0.00000 0.00001 1.93029 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89777 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86861 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 0.00001 0.00001 1.90768 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92728 A27 1.94335 0.00000 0.00000 -0.00001 -0.00001 1.94334 A28 1.92683 0.00000 0.00000 0.00001 0.00000 1.92683 A29 1.88489 0.00000 0.00001 0.00001 0.00001 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90283 0.00000 0.00000 -0.00001 -0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92640 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 -0.00001 -0.00001 -0.00002 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2.09746 A60 2.08875 0.00000 0.00000 0.00000 -0.00001 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09985 0.00000 0.00000 0.00000 0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 -0.00001 2.08468 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00001 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08137 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0.00001 0.00001 3.13902 D87 -3.11525 0.00000 -0.00001 0.00001 0.00000 -3.11525 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00001 -0.00001 0.00000 3.13889 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 -0.00001 -3.13068 D93 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14068 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00469 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00003 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13880 0.00000 -0.00001 0.00002 0.00001 3.13881 D100 0.00308 0.00000 0.00000 0.00001 0.00000 0.00309 D101 -3.10864 0.00000 0.00000 0.00000 -0.00001 -3.10865 D102 0.02607 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D104 3.13606 0.00000 0.00001 0.00002 0.00003 3.13609 D105 -0.02360 0.00000 0.00000 0.00001 0.00001 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 D111 0.00515 0.00000 -0.00001 -0.00001 -0.00002 0.00512 D112 -3.13457 0.00000 -0.00001 -0.00002 -0.00003 -3.13459 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 -0.00001 0.00000 -0.00107 D116 3.13958 0.00000 0.00000 0.00000 0.00001 3.13959 D117 0.00054 0.00000 0.00000 0.00001 0.00000 0.00055 D118 3.14123 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.698976D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991771 7.925964 6.672874 2 9 0 -2.016724 10.808387 2.836409 3 9 0 2.401851 9.484234 -0.008810 4 8 0 1.073534 8.395159 4.459972 5 7 0 1.118795 11.162709 5.088483 6 7 0 2.141136 10.899676 5.933432 7 7 0 2.716625 12.529624 4.474751 8 7 0 -0.509382 7.358185 6.484853 9 7 0 3.786747 4.284955 11.984524 10 6 0 3.070463 11.743874 5.526188 11 6 0 1.482706 12.129606 4.227343 12 6 0 -0.105881 10.394576 5.141476 13 6 0 -0.065430 9.168555 4.188089 14 6 0 -1.363918 8.315537 4.368349 15 6 0 -1.368324 7.099407 3.430959 16 6 0 -1.496654 7.856785 5.797005 17 6 0 -2.208064 7.236946 8.038230 18 6 0 -0.889411 7.009054 7.764261 19 6 0 2.996964 4.748121 11.272856 20 6 0 0.111123 6.432767 8.681737 21 6 0 -0.107150 6.404057 10.064319 22 6 0 0.833400 5.849654 10.917473 23 6 0 2.017901 5.320646 10.392491 24 6 0 2.251798 5.352541 9.013661 25 6 0 1.301995 5.905727 8.169068 26 6 0 0.056822 9.654379 2.746429 27 6 0 1.182313 9.332420 1.990229 28 6 0 1.304662 9.809478 0.695288 29 6 0 0.340857 10.608768 0.103119 30 6 0 -0.787627 10.936452 0.846313 31 6 0 -0.908113 10.458270 2.139704 32 1 0 4.035986 11.799224 6.008468 33 1 0 0.825718 12.505571 3.456268 34 1 0 0.919313 7.960224 5.317096 35 1 0 -2.220504 8.950641 4.131631 36 1 0 -2.756250 7.023462 8.943618 37 1 0 -1.010045 6.833132 10.484831 38 1 0 0.659283 5.832755 11.987168 39 1 0 3.171010 4.943648 8.610073 40 1 0 1.477283 5.927280 7.099985 41 1 0 1.958691 8.715563 2.422257 42 1 0 0.471889 10.964785 -0.911438 43 1 0 -1.573562 11.558406 0.434850 44 1 0 -0.944860 11.045759 4.893686 45 1 0 -0.215946 10.058773 6.173043 46 1 0 -0.485736 6.482543 3.612122 47 1 0 -2.261938 6.493602 3.598074 48 1 0 -1.360934 7.421123 2.387150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727214 5.419636 0.000000 4 O 4.652288 4.243739 4.787538 0.000000 5 N 5.466587 3.876708 5.517781 2.838381 0.000000 6 N 5.977999 5.185334 6.114057 3.095717 1.352149 7 N 7.655796 5.296358 5.429162 4.449018 2.190475 8 N 2.553426 5.242816 7.427181 2.771476 4.367518 9 N 9.349806 12.646084 13.144980 8.993007 10.098358 10 C 7.255481 5.830053 6.015747 4.042082 2.082870 11 C 6.608493 3.990780 5.078171 3.763991 1.344947 12 C 4.094825 3.022564 5.800249 2.419325 1.446605 13 C 4.035054 2.885072 4.878636 1.403318 2.487921 14 C 2.848247 2.997882 5.891213 2.440472 3.845627 15 C 3.718709 3.811883 5.633261 2.949664 5.044163 16 C 1.734159 4.212785 7.180141 2.946756 4.274543 17 C 1.718470 6.312745 9.542351 4.991420 5.931325 18 C 2.540033 6.323725 8.796565 4.085678 5.333436 19 C 8.192892 11.534190 12.249936 7.963408 9.106093 20 C 3.986618 7.605369 9.491285 4.754000 6.024884 21 C 4.705225 8.676825 10.828227 6.063597 6.993329 22 C 6.079442 9.900295 11.621269 6.945256 7.892220 23 C 6.761660 10.172899 11.210261 6.748277 7.941700 24 C 6.292599 9.281432 9.924635 5.601956 7.102730 25 C 4.975578 7.967887 8.994058 4.472902 6.095853 26 C 5.262918 2.374747 3.622079 2.357025 2.981286 27 C 6.428706 3.623304 2.346589 2.643846 3.599051 28 C 7.598586 4.076006 1.343637 4.028221 4.600646 29 C 7.839996 3.615095 2.350489 4.941563 5.076011 30 C 6.918822 2.342554 3.607346 4.793811 4.656355 31 C 5.594983 1.355359 4.064569 3.683340 3.646901 32 H 8.051891 6.904999 6.651106 4.770913 3.124344 33 H 6.774407 3.368106 4.859983 4.238434 2.133846 34 H 4.139552 4.783948 5.734614 0.973454 3.216826 35 H 2.846530 2.273840 6.228494 3.356643 4.118219 36 H 2.454844 7.222919 10.621082 6.054080 6.856487 37 H 4.433118 8.678388 11.348386 6.563547 7.238630 38 H 6.778897 10.754270 12.659911 7.962173 8.729915 39 H 7.115253 9.728461 9.772087 5.791000 7.435719 40 H 4.914225 7.362838 8.002607 3.636360 5.619998 41 H 6.572540 4.511691 2.587921 2.244648 3.715200 42 H 8.874298 4.501557 2.594517 5.984731 6.037940 43 H 7.356555 2.554684 4.505878 5.763234 5.390888 44 H 4.133821 2.331871 6.137858 3.359718 2.076125 45 H 3.536087 3.864952 6.737823 2.713850 2.043643 46 H 4.210924 4.653878 5.519008 2.609266 5.163150 47 H 3.469685 4.388352 6.610932 3.934992 5.954094 48 H 4.613234 3.479289 4.914835 3.342450 5.238867 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457742 6.418053 0.000000 9 N 9.114728 11.203410 7.625473 0.000000 10 C 1.319912 1.359457 5.741828 9.892352 0.000000 11 C 2.203860 1.320523 5.641916 11.270359 2.087285 12 C 2.435447 3.601317 3.344719 9.965306 3.472429 13 C 3.303322 4.372504 2.957981 9.973625 4.272774 14 C 4.627381 5.866913 2.475145 10.038977 5.723444 15 C 5.746367 6.874851 3.182926 10.375903 6.757506 16 C 4.744609 6.429269 1.302476 8.885814 6.003446 17 C 6.063110 8.059986 2.305038 7.760493 7.381436 18 C 5.260522 7.368926 1.379565 6.862782 6.565676 19 C 8.190453 10.336567 6.483199 1.159633 9.053737 20 C 5.623825 7.852326 2.463275 5.388108 6.850039 21 C 6.506120 8.760111 3.726222 4.831171 7.694511 22 C 7.214815 9.469805 4.871022 3.508438 8.295315 23 C 7.143106 9.352926 5.080193 2.595388 8.126909 24 C 6.345924 8.504603 4.247539 3.510247 7.326787 25 C 5.535498 7.715255 2.868327 4.833073 6.648026 26 C 4.006510 4.281201 4.423675 11.317483 4.601639 27 C 4.350228 4.330020 5.192406 11.495473 4.677950 28 C 5.415383 4.865919 6.543596 12.811243 5.495228 29 C 6.108861 5.333397 7.212193 13.893615 6.176478 30 C 5.870076 5.289947 6.683902 13.755982 6.118661 31 C 4.887242 4.783479 5.352553 12.532836 5.380531 32 H 2.098874 2.150927 6.372608 9.604144 1.080690 33 H 3.231961 2.147886 6.119674 12.209724 3.147004 34 H 3.242391 4.981896 1.940948 8.135378 4.357427 35 H 5.105793 6.107544 3.316852 10.932685 6.143392 36 H 6.933300 8.957732 3.347534 7.717340 8.240856 37 H 6.868912 9.080702 4.065239 5.634847 8.084187 38 H 8.032266 10.272153 5.828223 3.489516 9.082917 39 H 6.610546 8.651843 4.887927 3.492839 7.467498 40 H 5.150366 7.212404 2.524424 5.647085 6.232802 41 H 4.139080 4.397073 4.943535 10.696215 4.476727 42 H 7.045770 6.041406 8.287073 14.896786 6.985885 43 H 6.668382 5.972418 7.441564 14.663935 6.893700 44 H 3.259722 3.972887 4.039760 10.880099 4.124348 45 H 2.514034 4.193956 2.734320 9.117666 3.749462 46 H 5.639149 6.896842 3.003313 9.653010 6.632631 47 H 6.652401 7.873259 3.486036 10.573422 7.727708 48 H 6.077906 6.861585 4.185723 11.333303 6.940966 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.341570 1.553612 0.000000 14 C 4.761331 2.550056 1.564034 0.000000 15 C 5.836566 3.921451 2.559718 1.535478 0.000000 16 C 5.440351 2.967213 2.521458 1.506363 2.487623 17 C 7.216839 4.772943 4.810985 3.917138 4.685193 18 C 6.660089 4.353698 4.258098 3.669370 4.360623 19 C 10.315937 8.894039 8.894516 8.911564 9.277912 20 C 7.360491 5.317563 5.263893 4.932128 5.495802 21 C 8.329456 6.337084 6.494172 6.138184 6.787897 22 C 9.198763 7.409502 7.556958 7.334836 7.902998 23 C 9.200946 7.604497 7.592185 7.529698 7.943138 24 C 8.332403 6.780456 6.574013 6.590270 6.879200 25 C 7.369295 5.594479 5.325794 5.230653 5.568227 26 C 3.217608 2.512093 1.526222 2.538035 3.004580 27 C 3.594324 3.566227 2.532648 3.629434 3.683450 28 C 4.229670 4.701123 3.806258 4.779598 4.687562 29 C 4.541585 5.062656 4.350433 5.133941 5.129467 30 C 4.243748 4.382560 3.848960 4.427871 4.662673 31 C 3.587146 3.107775 2.563076 3.125047 3.627822 32 H 3.130622 4.458673 5.201520 6.632120 7.611728 33 H 1.080528 2.857289 3.530636 4.814850 5.834473 34 H 4.346115 2.647250 1.924692 2.497901 3.087362 35 H 4.881469 2.752520 2.166799 1.092306 2.155045 36 H 8.141542 5.731070 5.870008 4.953901 5.685202 37 H 8.568698 6.484816 6.781994 6.303499 7.067983 38 H 10.027125 8.261912 8.513425 8.264621 8.883936 39 H 8.584678 7.244432 6.919417 7.065934 7.216376 40 H 6.835273 5.128246 4.622225 4.608474 4.788854 41 H 3.891091 3.804693 2.724047 3.871307 3.833858 42 H 5.365224 6.107104 5.433262 6.185859 6.097864 43 H 4.904085 5.065661 4.698155 5.102212 5.376009 44 H 2.740769 1.090562 2.189786 2.811708 4.229963 45 H 3.310516 1.090417 2.180639 2.759281 4.195814 46 H 6.011870 4.217489 2.779038 2.168628 1.091926 47 H 6.795798 4.716807 3.511144 2.172374 1.092461 48 H 5.800208 4.242982 2.824045 2.173738 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431747 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735719 6.614332 5.703154 0.000000 20 C 3.596450 2.537605 1.474767 4.228476 0.000000 21 C 4.717108 3.035224 2.503642 3.719975 1.400001 22 C 5.973016 4.411930 3.775584 2.453708 2.420790 23 C 6.316850 5.203224 4.267409 1.435755 2.792722 24 C 5.537961 4.938909 3.764602 2.454498 2.420651 25 C 4.155207 3.756298 2.486656 3.721085 1.399562 26 C 3.866606 6.243143 5.750803 10.267217 6.753488 27 C 4.883227 7.243202 6.559689 10.510753 7.371005 28 C 6.139047 8.536742 7.913704 11.847623 8.752718 29 C 6.585605 8.990671 8.553631 12.890505 9.543817 30 C 5.873365 8.211434 7.955679 12.701629 9.082114 31 C 4.526583 6.845393 6.597960 11.457307 7.748658 32 H 6.796885 7.995153 7.091409 8.860666 7.165875 33 H 5.699446 7.612925 7.191119 11.224589 8.043328 34 H 2.465342 4.208110 3.188233 7.078511 3.782473 35 H 2.119894 4.265960 4.328691 9.791846 5.699091 36 H 3.490298 1.079727 2.208207 6.610749 2.939274 37 H 4.822900 2.753937 2.728919 4.585235 2.160662 38 H 6.860239 5.078144 4.649202 2.674215 3.403876 39 H 6.179548 5.875429 4.633392 2.675619 3.403750 40 H 3.776911 4.022103 2.685654 4.594855 2.150313 41 H 4.905694 7.147538 6.289743 9.754574 6.914170 42 H 7.651015 10.058603 9.631651 13.909707 10.615947 43 H 6.516182 8.768638 8.653609 13.591618 9.855024 44 H 3.360062 5.098127 4.953612 9.792449 6.061694 45 H 2.574951 3.925578 3.505185 8.033300 4.421362 46 H 2.772041 4.808947 4.204810 8.592105 5.104871 47 H 2.698004 4.502271 4.416632 9.465994 5.610592 48 H 3.440252 5.717190 5.413452 10.251439 6.539543 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407762 1.399464 0.000000 24 C 2.788226 2.425588 1.398891 0.000000 25 C 2.413711 2.788630 2.407998 1.386174 0.000000 26 C 8.008932 9.046821 9.004961 7.912137 6.708789 27 C 8.684984 9.588905 9.348291 8.143207 7.066441 28 C 10.068210 10.972482 10.709532 9.484549 8.431883 29 C 10.821544 11.825482 11.689649 10.520331 9.386261 30 C 10.294527 11.398750 11.425313 10.350059 9.126743 31 C 8.937433 10.065855 10.152104 9.127145 7.871686 32 H 7.919806 8.351783 8.078632 7.333091 6.846619 33 H 9.042404 9.998544 10.057616 9.169742 8.123747 34 H 5.100139 5.985492 5.825282 4.715943 3.535696 35 H 6.793242 8.061644 8.386853 7.535384 6.162823 36 H 2.942340 4.261399 5.271749 5.279908 4.280025 37 H 1.084507 2.133705 3.385942 3.872481 3.401230 38 H 2.147360 1.083905 2.156640 3.407119 3.872505 39 H 3.872203 3.407251 2.156107 1.083987 2.147860 40 H 3.394852 3.872186 3.391293 2.142977 1.083572 41 H 8.246931 9.035951 8.663348 7.405567 6.430572 42 H 11.899696 12.892572 12.728915 11.540058 10.427786 43 H 11.020180 12.176565 12.286696 11.257981 10.001987 44 H 6.998758 8.151548 8.473001 7.720463 6.495877 45 H 5.339552 6.428641 6.726341 6.025569 4.851396 46 H 6.463771 7.450424 7.320629 6.160164 4.928940 47 H 6.816411 7.973041 8.115230 7.141737 5.825907 48 H 7.845083 8.947125 8.939465 7.825696 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405897 1.385433 0.000000 29 C 2.824646 2.428641 1.385080 0.000000 30 C 2.442795 2.786059 2.381292 1.390393 0.000000 31 C 1.394796 2.379025 2.720964 2.393796 1.384209 32 H 5.574495 5.511334 6.296752 7.067128 7.117545 33 H 3.037165 3.513590 3.888613 3.882854 3.446285 34 H 3.197245 3.608342 4.992929 5.876644 5.635554 35 H 2.756854 4.038628 4.997284 5.053600 4.097548 36 H 7.296591 8.318244 9.606656 10.030001 9.206156 37 H 8.305449 9.122014 10.490551 11.129254 10.477964 38 H 10.017935 10.604716 11.989053 12.811804 12.339365 39 H 8.140729 8.187709 9.476465 10.605264 10.576411 40 H 5.904441 6.147487 7.491423 8.494936 8.326466 41 H 2.145593 1.081631 2.146352 3.402942 3.867585 42 H 3.907613 3.404260 2.147048 1.083164 2.162608 43 H 3.409821 3.868988 3.377981 2.162605 1.083432 44 H 2.747729 3.986283 4.920903 4.979313 4.051900 45 H 3.461159 4.469748 5.690360 6.120172 5.428738 46 H 3.332316 3.678957 4.773043 5.479242 5.251489 47 H 4.011540 4.744145 5.669377 5.993650 5.429981 48 H 2.669559 3.206042 3.958793 4.274806 3.880772 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988470 4.161546 0.000000 34 H 4.435711 4.992951 4.912395 0.000000 35 H 2.821894 7.126051 4.730023 3.499243 0.000000 36 H 7.842624 8.806672 8.543713 5.247757 5.211167 37 H 9.099074 8.376295 9.216686 5.630119 6.805307 38 H 10.992027 9.096468 10.831918 7.005969 8.928821 39 H 9.429527 7.383458 9.446946 5.001357 8.073466 40 H 7.129122 6.497545 7.548188 2.760958 5.623653 41 H 3.366813 5.165755 4.088639 3.167165 4.521381 42 H 3.386803 7.828420 4.645005 6.929806 6.061213 43 H 2.135335 7.911399 3.972737 6.557261 4.570029 44 H 2.816187 5.159387 2.707798 3.629731 2.568563 45 H 4.111753 4.597301 3.801678 2.534831 3.068155 46 H 4.260612 7.379399 6.166123 2.657939 3.061179 47 H 4.436020 8.580411 6.759993 3.902099 2.514645 48 H 3.080671 7.836354 5.637027 3.751632 2.474166 36 37 38 39 40 36 H 0.000000 37 H 2.336834 0.000000 38 H 4.727245 2.458542 0.000000 39 H 6.290413 4.956419 4.301634 0.000000 40 H 4.745883 4.297040 4.956069 2.473178 0.000000 41 H 8.223261 8.795569 10.074054 7.347525 5.466939 42 H 11.094009 12.212355 13.883331 11.584409 9.516837 43 H 9.714094 11.119707 13.085288 11.536910 9.243445 44 H 5.988486 7.000813 8.947971 8.245465 6.077283 45 H 4.831392 5.443057 7.240808 6.601143 4.560207 46 H 5.820024 6.901589 8.477894 6.381184 4.040662 47 H 5.394436 7.007848 8.907702 7.552445 5.154210 48 H 6.715082 8.126580 9.938036 8.087100 5.700690 41 42 43 44 45 41 H 0.000000 42 H 4.287552 0.000000 43 H 4.950592 2.519672 0.000000 44 H 4.468600 5.976052 4.532030 0.000000 45 H 4.538904 7.175225 6.084315 1.772629 0.000000 46 H 3.518150 6.439731 6.086281 4.761947 4.406872 47 H 4.912572 6.913825 6.010998 4.912783 4.850463 48 H 3.563246 5.176626 4.579716 4.426491 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322627 0.0729781 0.0655161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5502958859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5078427335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000026 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2572 2524. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000390 0.000000483 0.000002518 2 9 0.000002043 0.000001141 0.000000087 3 9 -0.000001227 0.000000415 -0.000000527 4 8 0.000000840 0.000000208 -0.000000454 5 7 0.000003812 0.000004454 -0.000001874 6 7 0.000000212 -0.000001590 0.000001193 7 7 -0.000003628 -0.000000431 0.000001369 8 7 0.000002048 -0.000001570 -0.000001792 9 7 0.000000746 -0.000004113 -0.000000338 10 6 0.000001169 -0.000004658 -0.000000842 11 6 0.000000493 -0.000001479 -0.000003437 12 6 0.000004776 -0.000001058 0.000000423 13 6 0.000000442 0.000000355 0.000004861 14 6 -0.000000474 -0.000001568 0.000000073 15 6 -0.000002145 0.000001692 0.000000138 16 6 -0.000002711 0.000004130 -0.000000261 17 6 0.000000977 0.000001383 -0.000002411 18 6 -0.000000513 -0.000000806 0.000003254 19 6 -0.000000273 -0.000000713 -0.000002565 20 6 -0.000000636 0.000001314 -0.000001915 21 6 0.000000165 -0.000001450 -0.000001604 22 6 0.000002286 -0.000001840 -0.000002281 23 6 -0.000002250 -0.000001234 0.000000372 24 6 -0.000001828 -0.000002747 -0.000000180 25 6 0.000000422 -0.000000024 -0.000000942 26 6 -0.000000944 0.000000930 0.000000071 27 6 0.000001233 -0.000000309 -0.000001110 28 6 -0.000000656 0.000000169 0.000001434 29 6 -0.000001834 0.000000938 0.000000655 30 6 0.000000382 0.000000832 0.000001703 31 6 -0.000002203 0.000003546 0.000000979 32 1 0.000002228 -0.000001304 0.000000808 33 1 0.000002336 0.000000039 0.000002115 34 1 -0.000002258 0.000001442 -0.000000520 35 1 0.000000442 0.000001941 0.000000831 36 1 -0.000000501 0.000000131 0.000000150 37 1 0.000000343 -0.000000326 0.000000791 38 1 0.000000182 -0.000001222 -0.000000336 39 1 -0.000000621 -0.000002215 -0.000001643 40 1 -0.000000084 -0.000000612 -0.000000922 41 1 -0.000000334 0.000000344 0.000000432 42 1 -0.000000483 0.000001495 0.000000159 43 1 0.000000383 0.000001698 0.000001375 44 1 0.000000701 0.000001995 -0.000000689 45 1 0.000000062 -0.000001938 0.000000418 46 1 -0.000000951 0.000000412 -0.000000315 47 1 -0.000001479 0.000000931 0.000000303 48 1 -0.000001079 0.000000791 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004584 RMS 0.000000961 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 3.41D-10 DEPred=-2.70D-10 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00196 0.00238 0.00356 0.00504 Eigenvalues --- 0.00616 0.00773 0.00920 0.00998 0.01383 Eigenvalues --- 0.01435 0.01569 0.01798 0.01837 0.01884 Eigenvalues --- 0.01947 0.01975 0.02039 0.02100 0.02139 Eigenvalues --- 0.02162 0.02193 0.02200 0.02292 0.02310 Eigenvalues --- 0.02356 0.02445 0.02492 0.02577 0.02838 Eigenvalues --- 0.02885 0.03215 0.03527 0.04207 0.04514 Eigenvalues --- 0.04692 0.05047 0.05167 0.05357 0.05464 Eigenvalues --- 0.05503 0.05808 0.06021 0.06329 0.07126 Eigenvalues --- 0.07548 0.08023 0.08111 0.08694 0.10865 Eigenvalues --- 0.11949 0.12563 0.13204 0.13664 0.14101 Eigenvalues --- 0.14404 0.14684 0.14950 0.15275 0.15512 Eigenvalues --- 0.15671 0.15791 0.15863 0.16087 0.16481 Eigenvalues --- 0.17616 0.18022 0.18651 0.19238 0.19911 Eigenvalues --- 0.20310 0.20484 0.21610 0.22064 0.22199 Eigenvalues --- 0.22406 0.22510 0.23203 0.23348 0.23913 Eigenvalues --- 0.24618 0.24713 0.25680 0.26565 0.26985 Eigenvalues --- 0.27436 0.28063 0.28390 0.30240 0.30489 Eigenvalues --- 0.30778 0.32085 0.32620 0.32952 0.33303 Eigenvalues --- 0.33737 0.34055 0.34294 0.34523 0.34733 Eigenvalues --- 0.35016 0.35260 0.35282 0.35523 0.35587 Eigenvalues --- 0.35669 0.35782 0.35860 0.36242 0.36490 Eigenvalues --- 0.36682 0.37162 0.37799 0.38066 0.39797 Eigenvalues --- 0.40482 0.40623 0.41435 0.41969 0.43857 Eigenvalues --- 0.44408 0.45363 0.45801 0.46403 0.47330 Eigenvalues --- 0.47649 0.48079 0.48705 0.49200 0.50045 Eigenvalues --- 0.51581 0.51916 0.52037 0.54569 0.59899 Eigenvalues --- 0.61276 0.64349 1.25779 Eigenvalue 1 is 4.62D-06 Eigenvector: D63 D67 D65 D64 D68 1 0.35249 0.34320 0.32413 0.26163 0.25234 D66 D52 D101 D57 D48 1 0.23328 -0.16818 0.14992 0.13315 -0.13100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-4.50994628D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01891 0.03015 0.55446 0.30616 0.09033 Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56126 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 -0.00001 0.00000 -0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86319 0.00000 -0.00002 0.00000 -0.00002 1.86317 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00001 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14425 0.00000 0.00001 0.00000 0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90277 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85838 0.00000 0.00002 0.00000 0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90768 0.00000 -0.00001 0.00000 -0.00001 1.90767 A26 1.92728 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94334 0.00000 0.00001 0.00000 0.00001 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90282 0.00000 0.00001 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14462 A41 2.15394 0.00000 -0.00001 0.00000 -0.00001 2.15393 A42 1.92601 0.00000 0.00001 0.00000 0.00001 1.92602 A43 2.11060 0.00000 -0.00001 0.00000 -0.00001 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00001 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09040 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09972 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07681 0.00000 -0.00001 0.00000 -0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 -0.00001 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10171 0.00000 0.00001 0.00000 0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14082 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14272 0.00000 0.00001 0.00000 0.00001 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12826 0.00000 -0.00003 0.00000 -0.00002 3.12824 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11212 0.00000 0.00002 0.00000 0.00002 -3.11211 D5 1.24440 0.00000 0.00000 0.00000 0.00000 1.24440 D6 -0.87052 0.00000 -0.00001 0.00000 -0.00001 -0.87053 D7 -2.97053 0.00000 -0.00001 0.00000 -0.00001 -2.97054 D8 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00699 0.00000 -0.00001 0.00000 -0.00001 -0.00701 D11 3.14064 0.00000 0.00001 0.00000 0.00001 3.14065 D12 -3.07972 0.00000 -0.00001 0.00000 -0.00001 -3.07973 D13 0.06791 0.00000 0.00001 0.00000 0.00002 0.06792 D14 -1.59319 0.00000 0.00000 0.00000 0.00001 -1.59319 D15 2.54809 0.00000 0.00002 0.00000 0.00002 2.54811 D16 0.50353 0.00000 0.00000 0.00000 0.00001 0.50354 D17 1.47276 0.00000 0.00000 0.00000 0.00000 1.47276 D18 -0.66914 0.00000 0.00001 0.00000 0.00001 -0.66912 D19 -2.71370 0.00000 0.00000 0.00000 0.00000 -2.71370 D20 -0.00272 0.00000 0.00001 0.00000 0.00001 -0.00271 D21 3.13202 0.00000 -0.00002 0.00000 -0.00002 3.13201 D22 -0.00127 0.00000 -0.00002 0.00000 -0.00002 -0.00129 D23 -3.13590 0.00000 0.00001 0.00000 0.00001 -3.13589 D24 0.00490 0.00000 0.00002 0.00000 0.00002 0.00491 D25 3.14017 0.00000 -0.00001 0.00000 -0.00001 3.14016 D26 -0.00809 0.00000 -0.00001 0.00000 -0.00001 -0.00810 D27 -3.13635 0.00000 0.00002 0.00000 0.00002 -3.13633 D28 0.01483 0.00000 0.00001 0.00000 0.00001 0.01484 D29 -3.13715 0.00000 0.00000 0.00000 0.00001 -3.13715 D30 0.94172 0.00000 0.00001 0.00000 0.00000 0.94172 D31 3.06487 0.00000 0.00001 0.00000 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0.00000 -0.00001 0.00001 0.00000 2.04158 D51 -1.06663 0.00000 0.00001 0.00000 0.00001 -1.06663 D52 -2.13256 0.00000 -0.00001 0.00001 0.00000 -2.13256 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04243 D54 1.00487 0.00000 -0.00001 -0.00001 -0.00002 1.00485 D55 3.10199 0.00000 -0.00002 0.00000 -0.00002 3.10197 D56 -1.08958 0.00000 -0.00001 0.00000 -0.00002 -1.08960 D57 -1.13363 0.00000 -0.00001 -0.00001 -0.00002 -1.13365 D58 0.96350 0.00000 -0.00001 0.00000 -0.00002 0.96348 D59 3.05511 0.00000 -0.00001 -0.00001 -0.00001 3.05509 D60 3.08274 0.00000 -0.00002 -0.00001 -0.00002 3.08272 D61 -1.10332 0.00000 -0.00002 0.00000 -0.00002 -1.10334 D62 0.98829 0.00000 -0.00001 0.00000 -0.00002 0.98827 D63 2.36777 0.00000 0.00001 -0.00001 0.00000 2.36777 D64 -0.78836 0.00000 -0.00002 -0.00001 -0.00003 -0.78839 D65 -1.76715 0.00000 0.00002 -0.00001 0.00001 -1.76714 D66 1.35991 0.00000 -0.00002 -0.00001 -0.00002 1.35988 D67 0.30778 0.00000 0.00002 -0.00001 0.00001 0.30779 D68 -2.84835 0.00000 -0.00001 -0.00001 -0.00002 -2.84837 D69 -0.01459 0.00000 -0.00001 0.00000 -0.00001 -0.01460 D70 3.13829 0.00000 0.00000 0.00000 0.00000 3.13828 D71 3.10363 0.00000 -0.00002 0.00000 -0.00002 3.10361 D72 -0.02668 0.00000 -0.00001 0.00000 -0.00002 -0.02670 D73 2.83209 0.00000 0.00001 0.00000 0.00001 2.83210 D74 -0.30780 0.00000 -0.00001 0.00000 -0.00001 -0.30782 D75 -0.32130 0.00000 0.00000 0.00000 0.00000 -0.32130 D76 2.82199 0.00000 -0.00002 0.00000 -0.00002 2.82197 D77 3.13139 0.00000 -0.00002 0.00000 -0.00002 3.13137 D78 -0.02951 0.00000 -0.00002 0.00000 -0.00003 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 -0.00001 0.00000 -0.00001 3.11039 D81 -3.13503 0.00000 0.00004 0.00000 0.00004 -3.13499 D82 0.00071 0.00000 0.00003 0.00000 0.00003 0.00074 D83 0.00823 0.00000 0.00002 0.00000 0.00002 0.00825 D84 -3.13921 0.00000 0.00001 0.00000 0.00001 -3.13921 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13902 0.00000 -0.00001 0.00000 -0.00001 3.13901 D87 -3.11525 0.00000 -0.00001 0.00000 -0.00001 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13889 0.00000 0.00001 0.00000 0.00001 3.13890 D90 0.00108 0.00000 0.00001 0.00000 0.00001 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14068 0.00000 0.00001 0.00000 0.00001 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00006 D98 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13576 D99 3.13881 0.00000 -0.00002 0.00000 -0.00002 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 -0.00001 0.00000 -3.10865 D102 0.02609 0.00000 -0.00001 0.00000 -0.00001 0.02607 D103 0.00135 0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.13609 0.00000 -0.00003 0.00000 -0.00002 3.13607 D105 -0.02359 0.00000 -0.00001 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00001 0.00000 3.10729 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13278 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00512 0.00000 0.00001 0.00000 0.00002 0.00514 D112 -3.13459 0.00000 0.00002 0.00000 0.00001 -3.13458 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.501406D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925972 6.672882 2 9 0 -2.016725 10.808390 2.836424 3 9 0 2.401832 9.484255 -0.008829 4 8 0 1.073552 8.395180 4.459978 5 7 0 1.118792 11.162729 5.088453 6 7 0 2.141134 10.899698 5.933400 7 7 0 2.716603 12.529650 4.474717 8 7 0 -0.509361 7.358196 6.484849 9 7 0 3.786674 4.284852 11.984564 10 6 0 3.070456 11.743896 5.526148 11 6 0 1.482691 12.129621 4.227305 12 6 0 -0.105875 10.394588 5.141459 13 6 0 -0.065419 9.168561 4.188089 14 6 0 -1.363902 8.315533 4.368349 15 6 0 -1.368300 7.099388 3.430978 16 6 0 -1.496639 7.856802 5.797009 17 6 0 -2.208040 7.236951 8.038227 18 6 0 -0.889386 7.009065 7.764261 19 6 0 2.996916 4.748051 11.272889 20 6 0 0.111145 6.432780 8.681737 21 6 0 -0.107142 6.404069 10.064317 22 6 0 0.833387 5.849648 10.917482 23 6 0 2.017877 5.320605 10.392515 24 6 0 2.251786 5.352494 9.013686 25 6 0 1.302016 5.905721 8.169082 26 6 0 0.056822 9.654384 2.746428 27 6 0 1.182315 9.332436 1.990225 28 6 0 1.304648 9.809491 0.695282 29 6 0 0.340831 10.608770 0.103118 30 6 0 -0.787646 10.936454 0.846321 31 6 0 -0.908120 10.458275 2.139713 32 1 0 4.035977 11.799262 6.008432 33 1 0 0.825697 12.505588 3.456239 34 1 0 0.919320 7.960262 5.317108 35 1 0 -2.220486 8.950634 4.131620 36 1 0 -2.756232 7.023449 8.943608 37 1 0 -1.010031 6.833161 10.484826 38 1 0 0.659256 5.832762 11.987176 39 1 0 3.170988 4.943569 8.610107 40 1 0 1.477326 5.927276 7.100003 41 1 0 1.958705 8.715597 2.422260 42 1 0 0.471853 10.964787 -0.911441 43 1 0 -1.573585 11.558408 0.434865 44 1 0 -0.944856 11.045767 4.893654 45 1 0 -0.215945 10.058786 6.173027 46 1 0 -0.485699 6.482541 3.612143 47 1 0 -2.261901 6.493569 3.598113 48 1 0 -1.360924 7.421084 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896675 0.000000 3 F 8.727214 5.419634 0.000000 4 O 4.652290 4.243739 4.787551 0.000000 5 N 5.466589 3.876681 5.517766 2.838372 0.000000 6 N 5.977994 5.185305 6.114043 3.095693 1.352148 7 N 7.655789 5.296331 5.429152 4.449008 2.190466 8 N 2.553428 5.242804 7.427181 2.771471 4.367525 9 N 9.349801 12.646124 13.145077 8.993065 10.098472 10 C 7.255475 5.830026 6.015729 4.042060 2.082865 11 C 6.608491 3.990753 5.078150 3.763984 1.344945 12 C 4.094828 3.022543 5.800238 2.419318 1.446603 13 C 4.035053 2.885071 4.878638 1.403317 2.487914 14 C 2.848250 2.997884 5.891210 2.440476 3.845627 15 C 3.718706 3.811909 5.633273 2.949671 5.044164 16 C 1.734157 4.212769 7.180142 2.946759 4.274539 17 C 1.718466 6.312729 9.542348 4.991414 5.931334 18 C 2.540034 6.323713 8.796568 4.085674 5.333447 19 C 8.192887 11.534221 12.250017 7.963456 9.106190 20 C 3.986614 7.605358 9.491294 4.753997 6.024903 21 C 4.705210 8.676808 10.828239 6.063594 6.993353 22 C 6.079428 9.900291 11.621302 6.945270 7.892266 23 C 6.761656 10.172921 11.210324 6.748315 7.941778 24 C 6.292603 9.281463 9.924704 5.602003 7.102814 25 C 4.975588 7.967901 8.994094 4.472925 6.095898 26 C 5.262914 2.374748 3.622078 2.357029 2.981269 27 C 6.428706 3.623307 2.346590 2.643853 3.599031 28 C 7.598579 4.076004 1.343637 4.028227 4.600625 29 C 7.839982 3.615090 2.350487 4.941568 5.075989 30 C 6.918808 2.342551 3.607344 4.793814 4.656328 31 C 5.594971 1.355356 4.064570 3.683343 3.646875 32 H 8.051885 6.904974 6.651099 4.770896 3.124341 33 H 6.774408 3.368088 4.859974 4.238441 2.133846 34 H 4.139540 4.783930 5.734632 0.973454 3.216810 35 H 2.846541 2.273832 6.228475 3.356641 4.118213 36 H 2.454835 7.222905 10.621079 6.054076 6.856506 37 H 4.433100 8.678360 11.348388 6.563537 7.238639 38 H 6.778872 10.754255 12.659940 7.962181 8.729954 39 H 7.115261 9.728510 9.772179 5.791064 7.435825 40 H 4.914253 7.362864 8.002643 3.636388 5.620040 41 H 6.572544 4.511691 2.587931 2.244651 3.715171 42 H 8.874284 4.501552 2.594513 5.984736 6.037917 43 H 7.356538 2.554679 4.505875 5.763236 5.390857 44 H 4.133831 2.331834 6.137831 3.359711 2.076119 45 H 3.536080 3.864924 6.737817 2.713840 2.043652 46 H 4.210928 4.653896 5.519018 2.609268 5.163143 47 H 3.469678 4.388389 6.610949 3.934995 5.954096 48 H 4.613231 3.479332 4.914854 3.342469 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418053 0.000000 9 N 9.114855 11.203551 7.625498 0.000000 10 C 1.319911 1.359459 5.741826 9.892494 0.000000 11 C 2.203864 1.320521 5.641920 11.270484 2.087289 12 C 2.435437 3.601307 3.344723 9.965385 3.472419 13 C 3.303305 4.372495 2.957974 9.973678 4.272758 14 C 4.627372 5.866908 2.475137 10.039001 5.723435 15 C 5.746356 6.874850 3.182905 10.375895 6.757496 16 C 4.744599 6.429259 1.302478 8.885835 6.003435 17 C 6.063113 8.059986 2.305037 7.760480 7.381438 18 C 5.260526 7.368929 1.379567 6.862786 6.565678 19 C 8.190560 10.336682 6.483222 1.159634 9.053855 20 C 5.623839 7.852340 2.463278 5.388114 6.850052 21 C 6.506144 8.760132 3.726222 4.831173 7.694535 22 C 7.214865 9.469855 4.871029 3.508440 8.295367 23 C 7.143191 9.353015 5.080213 2.595389 8.127000 24 C 6.346013 8.504697 4.247563 3.510250 7.326880 25 C 5.535540 7.715298 2.868347 4.833078 6.648065 26 C 4.006489 4.281188 4.423668 11.317545 4.601619 27 C 4.350204 4.330002 5.192402 11.495547 4.677924 28 C 5.415361 4.865902 6.543590 12.811322 5.495204 29 C 6.108840 5.333380 7.212181 13.893687 6.176457 30 C 5.870049 5.289923 6.683889 13.756041 6.118635 31 C 4.887215 4.783456 5.352542 12.532890 5.380505 32 H 2.098875 2.150930 6.372608 9.604304 1.080692 33 H 3.231963 2.147882 6.119682 12.209841 3.147005 34 H 3.242364 4.981882 1.940936 8.135436 4.357404 35 H 5.105781 6.107529 3.316850 10.932713 6.143378 36 H 6.933315 8.957743 3.347533 7.717314 8.240871 37 H 6.868919 9.080705 4.065236 5.634844 8.084194 38 H 8.032310 10.272196 5.828226 3.489523 9.082966 39 H 6.610660 8.651967 4.887956 3.492841 7.467620 40 H 5.150396 7.212439 2.524455 5.647086 6.232828 41 H 4.139044 4.397043 4.943533 10.696291 4.476685 42 H 7.045749 6.041390 8.287062 14.896863 6.985864 43 H 6.668353 5.972388 7.441550 14.663988 6.893670 44 H 3.259715 3.972870 4.039769 10.880181 4.124338 45 H 2.514036 4.193955 2.734321 9.117743 3.749464 46 H 5.639128 6.896832 3.003294 9.653002 6.632610 47 H 6.652387 7.873259 3.486003 10.573374 7.727696 48 H 6.077908 6.861599 4.185707 11.333305 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341565 1.553606 0.000000 14 C 4.761328 2.550059 1.564036 0.000000 15 C 5.836568 3.921455 2.559726 1.535478 0.000000 16 C 5.440345 2.967209 2.521453 1.506360 2.487619 17 C 7.216844 4.772949 4.810978 3.917131 4.685171 18 C 6.660097 4.353705 4.258092 3.669365 4.360602 19 C 10.316041 8.894106 8.894560 8.911584 9.277901 20 C 7.360509 5.317573 5.263890 4.932122 5.495779 21 C 8.329479 6.337095 6.494167 6.138174 6.787869 22 C 9.198811 7.409530 7.556968 7.334835 7.902975 23 C 9.201029 7.604552 7.592219 7.529714 7.943126 24 C 8.332491 6.780518 6.574055 6.590293 6.879193 25 C 7.369340 5.594513 5.325815 5.230667 5.568218 26 C 3.217591 2.512080 1.526222 2.538032 3.004595 27 C 3.594300 3.566214 2.532648 3.629434 3.683465 28 C 4.229644 4.701107 3.806255 4.779592 4.687574 29 C 4.541558 5.062638 4.350429 5.133932 5.129479 30 C 4.243716 4.382538 3.848957 4.427864 4.662692 31 C 3.587118 3.107754 2.563075 3.125044 3.627844 32 H 3.130627 4.458664 5.201508 6.632114 7.611721 33 H 1.080525 2.857292 3.530643 4.814857 5.834490 34 H 4.346102 2.647228 1.924677 2.497892 3.087361 35 H 4.881458 2.752519 2.166794 1.092305 2.155048 36 H 8.141558 5.731083 5.870004 4.953893 5.685175 37 H 8.568706 6.484815 6.781982 6.303486 7.067956 38 H 10.027166 8.261932 8.513428 8.264613 8.883909 39 H 8.584791 7.244512 6.919474 7.065966 7.216374 40 H 6.835313 5.128284 4.622254 4.608501 4.788860 41 H 3.891059 3.804675 2.724043 3.871309 3.833877 42 H 5.365197 6.107086 5.433259 6.185849 6.097876 43 H 4.904050 5.065637 4.698151 5.102206 5.376030 44 H 2.740756 1.090564 2.189779 2.811711 4.229968 45 H 3.310522 1.090418 2.180628 2.759275 4.195807 46 H 6.011863 4.217486 2.779039 2.168628 1.091927 47 H 6.795802 4.716812 3.511152 2.172376 1.092462 48 H 5.800223 4.242997 2.824065 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614320 5.703157 0.000000 20 C 3.596452 2.537600 1.474764 4.228482 0.000000 21 C 4.717102 3.035210 2.503634 3.719976 1.400001 22 C 5.973017 4.411915 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537984 4.938901 3.764605 2.454499 2.420651 25 C 4.155228 3.756300 2.486662 3.721089 1.399564 26 C 3.866599 6.243134 5.750797 10.267268 6.753486 27 C 4.883226 7.243197 6.559687 10.510814 7.371007 28 C 6.139041 8.536732 7.913699 11.847688 8.752719 29 C 6.585592 8.990655 8.553621 12.890563 9.543812 30 C 5.873350 8.211417 7.955667 12.701676 9.082106 31 C 4.526569 6.845378 6.597950 11.457350 7.748651 32 H 6.796877 7.995155 7.091412 8.860797 7.165890 33 H 5.699444 7.612931 7.191129 11.224687 8.043345 34 H 2.465334 4.208094 3.188221 7.078561 3.782469 35 H 2.119892 4.265963 4.328694 9.791870 5.699092 36 H 3.490292 1.079728 2.208207 6.610726 2.939272 37 H 4.822889 2.753927 2.728914 4.585232 2.160665 38 H 6.860232 5.078122 4.649193 2.674221 3.403876 39 H 6.179579 5.875422 4.633397 2.675619 3.403751 40 H 3.776948 4.022118 2.685672 4.594856 2.150317 41 H 4.905698 7.147535 6.289742 9.754637 6.914172 42 H 7.651002 10.058586 9.631641 13.909768 10.615943 43 H 6.516164 8.768617 8.653595 13.591660 9.855013 44 H 3.360061 5.098142 4.953627 9.792519 6.061712 45 H 2.574937 3.925579 3.505189 8.033367 4.421372 46 H 2.772045 4.808931 4.204792 8.592095 5.104848 47 H 2.697994 4.502236 4.416596 9.465948 5.610550 48 H 3.440250 5.717170 5.413435 10.251438 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008928 9.046833 9.005000 7.912184 6.708812 27 C 8.684987 9.588925 9.348339 8.143262 7.066469 28 C 10.068211 10.972503 10.709581 9.484606 8.431910 29 C 10.821538 11.825495 11.689691 10.520382 9.386284 30 C 10.294515 11.398756 11.425347 10.350102 9.126762 31 C 8.937421 10.065859 10.152136 9.127186 7.871705 32 H 7.919832 8.351841 8.078732 7.333192 6.846661 33 H 9.042423 9.998587 10.057694 9.169826 8.123793 34 H 5.100132 5.985504 5.825322 4.715995 3.535725 35 H 6.793240 8.061648 8.386873 7.535410 6.162841 36 H 2.942328 4.261379 5.271728 5.279890 4.280021 37 H 1.084507 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246934 9.035973 8.663397 7.405624 6.430599 42 H 11.899691 12.892586 12.728960 11.540111 10.427810 43 H 11.020164 12.176564 12.286724 11.258020 10.002003 44 H 6.998776 8.151582 8.473059 7.720527 6.495916 45 H 5.339563 6.428670 6.726396 6.025631 4.851432 46 H 6.463746 7.450404 7.320617 6.160154 4.928929 47 H 6.816361 7.972992 8.115186 7.141698 5.825875 48 H 7.845060 8.947108 8.939461 7.825698 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574482 5.511316 6.296738 7.067115 7.117526 33 H 3.037164 3.513584 3.888601 3.882839 3.446263 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756838 4.038615 4.997263 5.053573 4.097524 36 H 7.296584 8.318240 9.606647 10.029985 9.206140 37 H 8.305437 9.122007 10.490541 11.129237 10.477941 38 H 10.017941 10.604732 11.989069 12.811810 12.339362 39 H 8.140794 8.187784 9.476543 10.605336 10.576475 40 H 5.904471 6.147518 7.491453 8.494964 8.326494 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747706 3.986259 4.920872 4.979277 4.051860 45 H 3.461145 4.469738 5.690347 6.120154 5.428714 46 H 3.332324 3.678966 4.773052 5.479250 5.251504 47 H 4.011558 4.744165 5.669395 5.993671 5.430011 48 H 2.669589 3.206071 3.958816 4.274831 3.880808 31 32 33 34 35 31 C 0.000000 32 H 6.419450 0.000000 33 H 2.988454 4.161549 0.000000 34 H 4.435701 4.992935 4.912391 0.000000 35 H 2.821876 7.126040 4.730018 3.499229 0.000000 36 H 7.842611 8.806688 8.543728 5.247743 5.211170 37 H 9.099052 8.376304 9.216690 5.630103 6.805301 38 H 10.992023 9.096523 10.831952 7.005975 8.928818 39 H 9.429586 7.383592 9.447056 5.001428 8.073500 40 H 7.129150 6.497572 7.548233 2.760999 5.623683 41 H 3.366816 5.165722 4.088625 3.167175 4.521371 42 H 3.386801 7.828408 4.644987 6.929807 6.061186 43 H 2.135332 7.911375 3.972708 6.557250 4.570008 44 H 2.816148 5.159378 2.707785 3.629711 2.568562 45 H 4.111730 4.597303 3.801683 2.534803 3.068147 46 H 4.260628 7.379382 6.166131 2.657940 3.061181 47 H 4.436051 8.580401 6.760012 3.902089 2.514660 48 H 3.080713 7.836362 5.637058 3.751640 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727219 2.458531 0.000000 39 H 6.290394 4.956415 4.301634 0.000000 40 H 4.745891 4.297045 4.956070 2.473173 0.000000 41 H 8.223259 8.795563 10.074072 7.347603 5.466968 42 H 11.093993 12.212339 13.883340 11.584484 9.516866 43 H 9.714074 11.119680 13.085278 11.536969 9.243472 44 H 5.988510 7.000821 8.947996 8.245544 6.077325 45 H 4.831403 5.443055 7.240828 6.601221 4.560244 46 H 5.820002 6.901567 8.477871 6.381178 4.040663 47 H 5.394391 7.007803 8.907648 7.552408 5.154196 48 H 6.715055 8.126556 9.938014 8.087109 5.700700 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468573 5.976015 4.531987 0.000000 45 H 4.538890 7.175207 6.084288 1.772635 0.000000 46 H 3.518164 6.439740 6.086298 4.761946 4.406861 47 H 4.912592 6.913848 6.011033 4.912793 4.850453 48 H 3.563276 5.176649 4.579754 4.426504 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508144047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083612164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000044 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3432 1990. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000078 0.000001129 0.000000741 2 9 0.000000326 0.000001535 0.000001059 3 9 -0.000000867 0.000000325 -0.000000263 4 8 -0.000000359 -0.000000079 -0.000000206 5 7 0.000000768 -0.000000253 0.000000409 6 7 0.000000957 -0.000000824 -0.000000146 7 7 0.000001767 -0.000000654 0.000000205 8 7 0.000000269 0.000000147 0.000000010 9 7 -0.000000451 -0.000002712 -0.000001933 10 6 0.000001566 -0.000001051 -0.000000115 11 6 0.000001241 -0.000000653 0.000000756 12 6 0.000000764 0.000000304 0.000000585 13 6 -0.000000007 0.000000164 0.000000134 14 6 -0.000000241 0.000000923 0.000000302 15 6 -0.000001050 0.000001283 0.000000101 16 6 -0.000000346 0.000000685 0.000000363 17 6 0.000000003 0.000000552 0.000000302 18 6 -0.000000175 0.000000161 -0.000000088 19 6 0.000000114 -0.000002261 -0.000001248 20 6 0.000000005 -0.000000700 -0.000000443 21 6 0.000000296 -0.000000636 -0.000000218 22 6 0.000000452 -0.000001495 -0.000000931 23 6 -0.000000441 -0.000001648 -0.000001071 24 6 -0.000000446 -0.000001429 -0.000000809 25 6 -0.000000653 -0.000001102 -0.000000664 26 6 -0.000000193 0.000000619 0.000000264 27 6 -0.000000332 0.000000213 -0.000000100 28 6 -0.000000715 0.000000367 0.000000118 29 6 -0.000000292 0.000001148 0.000000417 30 6 -0.000000160 0.000001407 0.000000852 31 6 -0.000000157 0.000001268 0.000000641 32 1 0.000001493 -0.000001619 -0.000000276 33 1 0.000001215 0.000000189 0.000000621 34 1 -0.000000319 -0.000000298 -0.000000253 35 1 -0.000000237 0.000001551 0.000000671 36 1 0.000000130 0.000000623 0.000000527 37 1 0.000000403 -0.000000406 -0.000000070 38 1 0.000000445 -0.000001504 -0.000000650 39 1 -0.000000833 -0.000001764 -0.000001347 40 1 -0.000000695 -0.000000718 -0.000000935 41 1 -0.000000680 -0.000000037 -0.000000412 42 1 -0.000000542 0.000001217 0.000000428 43 1 0.000000088 0.000001783 0.000001063 44 1 0.000000854 0.000000850 0.000000666 45 1 0.000000800 -0.000000090 0.000000578 46 1 -0.000001253 0.000000686 -0.000000119 47 1 -0.000001373 0.000001476 0.000000264 48 1 -0.000001215 0.000001327 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002712 RMS 0.000000852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000099 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= -6.51D-10 DEPred=-6.50D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00003 0.00253 0.00369 0.00434 0.00760 Eigenvalues --- 0.00848 0.00934 0.01308 0.01463 0.01546 Eigenvalues --- 0.01634 0.01684 0.01825 0.01885 0.01922 Eigenvalues --- 0.01955 0.02037 0.02076 0.02128 0.02156 Eigenvalues --- 0.02191 0.02221 0.02269 0.02328 0.02379 Eigenvalues --- 0.02447 0.02475 0.02568 0.02790 0.02883 Eigenvalues --- 0.02974 0.03673 0.04111 0.04387 0.04650 Eigenvalues --- 0.04941 0.05036 0.05307 0.05382 0.05533 Eigenvalues --- 0.05791 0.06222 0.06481 0.06772 0.07360 Eigenvalues --- 0.07954 0.08172 0.08332 0.09068 0.10838 Eigenvalues --- 0.11926 0.12238 0.12814 0.13722 0.14160 Eigenvalues --- 0.14255 0.14754 0.15053 0.15282 0.15565 Eigenvalues --- 0.15693 0.15788 0.15902 0.16144 0.16917 Eigenvalues --- 0.17726 0.18354 0.18571 0.19179 0.19780 Eigenvalues --- 0.20724 0.20874 0.21553 0.22132 0.22412 Eigenvalues --- 0.22553 0.22948 0.23230 0.23476 0.24466 Eigenvalues --- 0.24671 0.25190 0.25388 0.26815 0.27291 Eigenvalues --- 0.27777 0.28360 0.29393 0.30368 0.30875 Eigenvalues --- 0.31194 0.31526 0.32403 0.32590 0.33604 Eigenvalues --- 0.33788 0.34199 0.34559 0.34700 0.34846 Eigenvalues --- 0.35174 0.35329 0.35458 0.35490 0.35610 Eigenvalues --- 0.35659 0.35832 0.35956 0.36123 0.36547 Eigenvalues --- 0.36640 0.37085 0.37912 0.39208 0.39398 Eigenvalues --- 0.40324 0.40669 0.41913 0.43204 0.44248 Eigenvalues --- 0.44426 0.45306 0.45698 0.46606 0.47446 Eigenvalues --- 0.47750 0.48288 0.48704 0.49615 0.50382 Eigenvalues --- 0.51532 0.52728 0.53550 0.55523 0.59854 Eigenvalues --- 0.61953 0.63988 1.25905 Eigenvalue 1 is 2.75D-05 Eigenvector: D18 D15 D58 D19 D57 1 -0.26094 -0.23610 -0.22235 -0.21955 -0.21191 D7 D16 D6 D55 D59 1 0.19808 -0.19471 0.19203 -0.18880 -0.18491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-5.08206508D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21184 0.01619 0.02229 0.46124 0.28844 Iteration 1 RMS(Cart)= 0.00008822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 -0.00002 -0.00002 3.27706 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.93589 0.00000 0.00000 0.00002 0.00002 2.93591 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06058 R21 2.95560 0.00000 0.00000 -0.00003 -0.00003 2.95557 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90163 0.00000 0.00000 0.00002 0.00002 2.90165 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00002 -0.00002 2.71316 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 -0.00001 -0.00001 2.61838 R36 2.04942 0.00000 0.00000 0.00001 0.00001 2.04943 R37 2.64460 0.00000 0.00000 0.00000 -0.00001 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 -0.00002 -0.00002 2.64350 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 -0.00001 -0.00001 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00001 0.00000 2.61809 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61742 0.00000 0.00000 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00002 0.00002 1.91283 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25783 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78548 0.00000 0.00000 0.00001 0.00001 1.78548 A8 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92903 A13 2.14425 0.00000 0.00000 0.00002 0.00002 2.14427 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90276 0.00000 0.00000 0.00001 0.00001 1.90276 A17 1.85839 0.00000 0.00000 -0.00003 -0.00002 1.85837 A18 1.93029 0.00000 0.00000 0.00002 0.00002 1.93031 A19 1.91786 0.00000 0.00000 0.00000 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89777 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-2.980595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.925981 6.672826 2 9 0 -2.016734 10.808318 2.836512 3 9 0 2.401759 9.484394 -0.008924 4 8 0 1.073594 8.395139 4.459933 5 7 0 1.118817 11.162682 5.088494 6 7 0 2.141099 10.899684 5.933521 7 7 0 2.716668 12.529540 4.474771 8 7 0 -0.509356 7.358204 6.484840 9 7 0 3.786656 4.284875 11.984517 10 6 0 3.070453 11.743844 5.526273 11 6 0 1.482757 12.129524 4.227312 12 6 0 -0.105847 10.394542 5.141459 13 6 0 -0.065380 9.168524 4.188061 14 6 0 -1.363847 8.315497 4.368317 15 6 0 -1.368226 7.099312 3.430984 16 6 0 -1.496633 7.856791 5.796981 17 6 0 -2.208060 7.237000 8.038198 18 6 0 -0.889406 7.009090 7.764252 19 6 0 2.996897 4.748117 11.272875 20 6 0 0.111131 6.432822 8.681732 21 6 0 -0.107137 6.404165 10.064320 22 6 0 0.833393 5.849760 10.917482 23 6 0 2.017857 5.320666 10.392517 24 6 0 2.251747 5.352501 9.013694 25 6 0 1.301981 5.905716 8.169080 26 6 0 0.056830 9.654377 2.746404 27 6 0 1.182291 9.332451 1.990151 28 6 0 1.304587 9.809577 0.695228 29 6 0 0.340755 10.608878 0.103127 30 6 0 -0.787713 10.936509 0.846374 31 6 0 -0.908145 10.458274 2.139746 32 1 0 4.035946 11.799230 6.008613 33 1 0 0.825817 12.505457 3.456179 34 1 0 0.919331 7.960138 5.317020 35 1 0 -2.220438 8.950581 4.131550 36 1 0 -2.756281 7.023527 8.943568 37 1 0 -1.010013 6.833283 10.484839 38 1 0 0.659271 5.832922 11.987178 39 1 0 3.170929 4.943540 8.610105 40 1 0 1.477277 5.927192 7.099995 41 1 0 1.958684 8.715581 2.422128 42 1 0 0.471749 10.964949 -0.911417 43 1 0 -1.573674 11.558470 0.434965 44 1 0 -0.944832 11.045729 4.893689 45 1 0 -0.215906 10.058717 6.173017 46 1 0 -0.485578 6.482534 3.612145 47 1 0 -2.261781 6.493439 3.598177 48 1 0 -1.360902 7.420963 2.387154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896512 0.000000 3 F 8.727221 5.419627 0.000000 4 O 4.652315 4.243708 4.787607 0.000000 5 N 5.466545 3.876684 5.517813 2.838386 0.000000 6 N 5.977929 5.185305 6.114217 3.095768 1.352146 7 N 7.655732 5.296375 5.429144 4.448953 2.190452 8 N 2.553427 5.242688 7.427264 2.771501 4.367469 9 N 9.349786 12.645973 13.145172 8.993015 10.098352 10 C 7.255409 5.830050 6.015868 4.042073 2.082854 11 C 6.608443 3.990782 5.078087 3.763929 1.344942 12 C 4.094791 3.022496 5.800251 2.419334 1.446599 13 C 4.035048 2.885029 4.878651 1.403318 2.487925 14 C 2.848254 2.997806 5.891210 2.440463 3.845613 15 C 3.718703 3.811913 5.633326 2.949642 5.044175 16 C 1.734148 4.212647 7.180187 2.946792 4.274512 17 C 1.718460 6.312563 9.542399 4.991445 5.931260 18 C 2.540030 6.323577 8.796656 4.085710 5.333383 19 C 8.192872 11.534069 12.250123 7.963419 9.106064 20 C 3.986614 7.605220 9.491394 4.754010 6.024813 21 C 4.705225 8.676654 10.828324 6.063601 6.993232 22 C 6.079434 9.900131 11.621389 6.945257 7.892130 23 C 6.761651 10.172780 11.210441 6.748301 7.941668 24 C 6.292592 9.281349 9.924852 5.602002 7.102741 25 C 4.975578 7.967789 8.994232 4.472936 6.095839 26 C 5.262887 2.374734 3.622074 2.357047 2.981306 27 C 6.428704 3.623296 2.346591 2.643897 3.599098 28 C 7.598561 4.075997 1.343636 4.028275 4.600673 29 C 7.839929 3.615096 2.350480 4.941605 5.076019 30 C 6.918714 2.342557 3.607340 4.793833 4.656350 31 C 5.594885 1.355353 4.064565 3.683353 3.646901 32 H 8.051817 6.905003 6.651299 4.770930 3.124332 33 H 6.774382 3.368140 4.859769 4.238353 2.133857 34 H 4.139557 4.783882 5.734687 0.973458 3.216878 35 H 2.846544 2.273720 6.228417 3.356635 4.118223 36 H 2.454819 7.222722 10.621128 6.054110 6.856427 37 H 4.433138 8.678208 11.348464 6.563559 7.238518 38 H 6.778878 10.754081 12.660015 7.962163 8.729797 39 H 7.115239 9.728404 9.772340 5.791051 7.435767 40 H 4.914248 7.362798 8.002818 3.636434 5.620052 41 H 6.572572 4.511675 2.587934 2.244708 3.715265 42 H 8.874227 4.501561 2.594509 5.984776 6.037941 43 H 7.356414 2.554693 4.505873 5.763251 5.390871 44 H 4.133767 2.331805 6.137838 3.359735 2.076120 45 H 3.536055 3.864860 6.737834 2.713846 2.043628 46 H 4.210963 4.653864 5.519060 2.609180 5.163088 47 H 3.469654 4.388435 6.611021 3.934948 5.954101 48 H 4.613209 3.479398 4.914932 3.342485 5.238961 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457685 6.417969 0.000000 9 N 9.114719 11.203377 7.625452 0.000000 10 C 1.319907 1.359463 5.741753 9.892324 0.000000 11 C 2.203876 1.320525 5.641848 11.270346 2.087302 12 C 2.435426 3.601288 3.344674 9.965292 3.472402 13 C 3.303347 4.372462 2.957967 9.973611 4.272766 14 C 4.627368 5.866864 2.475123 10.038929 5.723411 15 C 5.746380 6.874825 3.182879 10.375778 6.757498 16 C 4.744569 6.429209 1.302480 8.885793 6.003393 17 C 6.063011 8.059897 2.305039 7.760483 7.381335 18 C 5.260443 7.368841 1.379570 6.862764 6.565586 19 C 8.190413 10.336503 6.483182 1.159632 9.053675 20 C 5.623726 7.852217 2.463264 5.388093 6.849924 21 C 6.505979 8.759974 3.726211 4.831166 7.694356 22 C 7.214686 9.469674 4.871006 3.508445 8.295167 23 C 7.143058 9.352856 5.080188 2.595376 8.126839 24 C 6.345939 8.504579 4.247545 3.510208 7.326776 25 C 5.535482 7.715200 2.868332 4.833041 6.647982 26 C 4.006580 4.281186 4.423672 11.317503 4.601681 27 C 4.350368 4.330015 5.192452 11.495568 4.678047 28 C 5.415515 4.865914 6.543641 12.811364 5.495331 29 C 6.108953 5.333402 7.212201 13.893692 6.176561 30 C 5.870125 5.289962 6.683865 13.755992 6.118716 31 C 4.887276 4.783487 5.352505 12.532818 5.380566 32 H 2.098872 2.150935 6.372541 9.604119 1.080693 33 H 3.231981 2.147888 6.119616 12.209713 3.147020 34 H 3.242487 4.981891 1.940947 8.135393 4.357469 35 H 5.105792 6.107516 3.316842 10.932661 6.143378 36 H 6.933203 8.957650 3.347540 7.717357 8.240759 37 H 6.868742 9.080551 4.065242 5.634842 8.084008 38 H 8.032101 10.271992 5.828199 3.489555 9.082735 39 H 6.610620 8.651863 4.887929 3.492795 7.467546 40 H 5.150437 7.212413 2.524465 5.647033 6.232836 41 H 4.139259 4.397064 4.943614 10.696350 4.476843 42 H 7.045862 6.041409 8.287086 14.896882 6.985971 43 H 6.668408 5.972440 7.441505 14.663917 6.893743 44 H 3.259686 3.972879 4.039709 10.880072 4.124323 45 H 2.513973 4.193923 2.734250 9.117636 3.749411 46 H 5.639099 6.896723 3.003288 9.652890 6.632542 47 H 6.652382 7.873238 3.485919 10.573175 7.727679 48 H 6.078013 6.861653 4.185702 11.333216 6.941057 11 12 13 14 15 11 C 0.000000 12 C 2.523785 0.000000 13 C 3.341525 1.553617 0.000000 14 C 4.761285 2.550047 1.564022 0.000000 15 C 5.836546 3.921462 2.559728 1.535487 0.000000 16 C 5.440300 2.967183 2.521458 1.506361 2.487610 17 C 7.216770 4.772889 4.810968 3.917126 4.685157 18 C 6.660026 4.353653 4.258088 3.669355 4.360576 19 C 10.315898 8.894009 8.894500 8.911521 9.277805 20 C 7.360410 5.317503 5.263867 4.932096 5.495730 21 C 8.329355 6.337008 6.494139 6.138156 6.787836 22 C 9.198668 7.409430 7.556924 7.334800 7.902921 23 C 9.200904 7.604469 7.592177 7.529669 7.943052 24 C 8.332397 6.780459 6.574027 6.590250 6.879113 25 C 7.369261 5.594464 5.325796 5.230630 5.568144 26 C 3.217562 2.512090 1.526225 2.538016 3.004628 27 C 3.594271 3.566242 2.532660 3.629421 3.683483 28 C 4.229600 4.701116 3.806264 4.779582 4.687625 29 C 4.541523 5.062627 4.350432 5.133918 5.129552 30 C 4.243708 4.382514 3.848949 4.427835 4.662755 31 C 3.587118 3.107737 2.563065 3.125010 3.627891 32 H 3.130640 4.458649 5.201528 6.632098 7.611732 33 H 1.080528 2.857294 3.530582 4.814810 5.834455 34 H 4.346112 2.647288 1.924682 2.497844 3.087243 35 H 4.881444 2.752532 2.166787 1.092308 2.155053 36 H 8.141481 5.731018 5.869992 4.953885 5.685158 37 H 8.568589 6.484735 6.781968 6.303490 7.067953 38 H 10.027006 8.261819 8.513376 8.264576 8.883858 39 H 8.584705 7.244459 6.919440 7.065908 7.216271 40 H 6.835295 5.128291 4.622270 4.608476 4.788778 41 H 3.891041 3.804729 2.724062 3.871296 3.833855 42 H 5.365157 6.107069 5.433262 6.185839 6.097959 43 H 4.904056 5.065603 4.698140 5.102172 5.376098 44 H 2.740776 1.090564 2.189805 2.811718 4.230009 45 H 3.310508 1.090414 2.180631 2.759262 4.195791 46 H 6.011761 4.217441 2.778990 2.168619 1.091925 47 H 6.795794 4.716819 3.511156 2.172394 1.092464 48 H 5.800269 4.243058 2.824113 2.173755 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431733 0.000000 18 C 2.226539 1.365957 0.000000 19 C 7.735701 6.614321 5.703138 0.000000 20 C 3.596440 2.537614 1.474763 4.228463 0.000000 21 C 4.717097 3.035237 2.503635 3.719963 1.400004 22 C 5.973000 4.411933 3.775572 2.453705 2.420786 23 C 6.316844 5.203223 4.267403 1.435744 2.792720 24 C 5.537965 4.938907 3.764602 2.454471 2.420646 25 C 4.155212 3.756306 2.486663 3.721064 1.399563 26 C 3.866597 6.243117 5.750800 10.267233 6.753479 27 C 4.883253 7.243222 6.559739 10.510846 7.371058 28 C 6.139063 8.536747 7.913750 11.847739 8.752774 29 C 6.585587 8.990627 8.553631 12.890574 9.543827 30 C 5.873307 8.211339 7.955627 12.701630 9.082068 31 C 4.526522 6.845299 6.597901 11.457281 7.748598 32 H 6.796840 7.995046 7.091319 8.860602 7.165757 33 H 5.699406 7.612881 7.191074 11.224556 8.043263 34 H 2.465345 4.208124 3.188254 7.078528 3.782481 35 H 2.119890 4.265960 4.328690 9.791824 5.699077 36 H 3.490280 1.079728 2.208216 6.610765 2.939309 37 H 4.822902 2.753971 2.728928 4.585220 2.160678 38 H 6.860212 5.078136 4.649180 2.674233 3.403867 39 H 6.179549 5.875420 4.633388 2.675598 3.403742 40 H 3.776948 4.022130 2.685690 4.594822 2.150327 41 H 4.905748 7.147601 6.289834 9.754710 6.914266 42 H 7.650998 10.058558 9.631656 13.909793 10.615966 43 H 6.516101 8.768506 8.653527 13.591590 9.854948 44 H 3.360022 5.098049 4.953550 9.792403 6.061620 45 H 2.574907 3.925515 3.505119 8.033252 4.421281 46 H 2.772061 4.808961 4.204799 8.592009 5.104825 47 H 2.697947 4.502172 4.416502 9.465772 5.610429 48 H 3.440246 5.717151 5.413422 10.251369 6.539497 21 22 23 24 25 21 C 0.000000 22 C 1.385586 0.000000 23 C 2.407755 1.399459 0.000000 24 C 2.788215 2.425573 1.398882 0.000000 25 C 2.413710 2.788623 2.407993 1.386172 0.000000 26 C 8.008910 9.046805 9.004983 7.912188 6.708821 27 C 8.685027 9.588958 9.348387 8.143334 7.066542 28 C 10.068251 10.972541 10.709645 9.484699 8.431999 29 C 10.821533 11.825489 11.689714 10.520437 9.386336 30 C 10.294457 11.398694 11.425313 10.350101 9.126759 31 C 8.937353 10.065784 10.152081 9.127157 7.871678 32 H 7.919635 8.351619 8.078558 7.333089 6.846582 33 H 9.042328 9.998471 10.057583 9.169735 8.123716 34 H 5.100151 5.985504 5.825310 4.715983 3.535720 35 H 6.793235 8.061629 8.386843 7.535380 6.162815 36 H 2.942389 4.261434 5.271772 5.279923 4.280049 37 H 1.084511 2.133693 3.385931 3.872474 3.401240 38 H 2.147343 1.083905 2.156642 3.407109 3.872498 39 H 3.872194 3.407243 2.156106 1.083988 2.147849 40 H 3.394862 3.872181 3.391283 2.142969 1.083574 41 H 8.247021 9.036053 8.663489 7.405736 6.430712 42 H 11.899692 12.892587 12.728995 11.540182 10.427874 43 H 11.020075 12.176474 12.286665 11.257996 10.001978 44 H 6.998662 8.151458 8.472956 7.720453 6.495852 45 H 5.339459 6.428554 6.726293 6.025548 4.851358 46 H 6.463739 7.450372 7.320558 6.160085 4.928869 47 H 6.816264 7.972870 8.115033 7.141533 5.825717 48 H 7.845042 8.947073 8.939413 7.825650 6.543516 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405891 1.385435 0.000000 29 C 2.824642 2.428643 1.385077 0.000000 30 C 2.442792 2.786063 2.381290 1.390395 0.000000 31 C 1.394798 2.379029 2.720960 2.393794 1.384205 32 H 5.574564 5.511477 6.296912 7.067258 7.117632 33 H 3.037068 3.513443 3.888424 3.882686 3.446181 34 H 3.197252 3.608386 4.992977 5.876671 5.635554 35 H 2.756792 4.038562 4.997198 5.053499 4.097437 36 H 7.296561 8.318263 9.606656 10.029944 9.206044 37 H 8.305425 9.122048 10.490576 11.129224 10.477876 38 H 10.017901 10.604754 11.989093 12.811787 12.339282 39 H 8.140797 8.187857 9.476646 10.605405 10.576485 40 H 5.904518 6.147627 7.491581 8.495060 8.326537 41 H 2.145587 1.081628 2.146359 3.402945 3.867586 42 H 3.907610 3.404265 2.147047 1.083165 2.162610 43 H 3.409819 3.868993 3.377980 2.162609 1.083433 44 H 2.747730 3.986290 4.920878 4.979263 4.051836 45 H 3.461148 4.469764 5.690356 6.120140 5.428684 46 H 3.332311 3.678951 4.773082 5.479302 5.251540 47 H 4.011608 4.744193 5.669468 5.993781 5.430117 48 H 2.669674 3.206124 3.958904 4.274953 3.880929 31 32 33 34 35 31 C 0.000000 32 H 6.419527 0.000000 33 H 2.988408 4.161563 0.000000 34 H 4.435699 4.993016 4.912372 0.000000 35 H 2.821796 7.126044 4.730004 3.499210 0.000000 36 H 7.842518 8.806568 8.543678 5.247782 5.211160 37 H 9.098984 8.376093 9.216610 5.630144 6.805319 38 H 10.991933 9.096263 10.831824 7.005975 8.928797 39 H 9.429564 7.383528 9.446962 5.001396 8.073455 40 H 7.129167 6.497594 7.548203 2.761010 5.623668 41 H 3.366813 5.165925 4.088498 3.167231 4.521328 42 H 3.386801 7.828559 4.644828 6.929838 6.061111 43 H 2.135331 7.911470 3.972666 6.557250 4.569915 44 H 2.816142 5.159357 2.707848 3.629764 2.568593 45 H 4.111705 4.597245 3.801701 2.534862 3.068175 46 H 4.260637 7.379329 6.166011 2.657759 3.061172 47 H 4.436132 8.580383 6.760014 3.901936 2.514705 48 H 3.080821 7.836463 5.637077 3.751572 2.474157 36 37 38 39 40 36 H 0.000000 37 H 2.336912 0.000000 38 H 4.727271 2.458507 0.000000 39 H 6.290418 4.956414 4.301633 0.000000 40 H 4.745917 4.297066 4.956064 2.473148 0.000000 41 H 8.223328 8.795653 10.074144 7.347713 5.467111 42 H 11.093950 12.212327 13.883322 11.584572 9.516975 43 H 9.713938 11.119580 13.085166 11.536961 9.243496 44 H 5.988404 7.000708 8.947854 8.245480 6.077321 45 H 4.831339 5.442962 7.240701 6.601143 4.560226 46 H 5.820038 6.901592 8.477845 6.381077 4.040582 47 H 5.394324 7.007748 8.907534 7.552215 5.154020 48 H 6.715029 8.126561 9.937980 8.087041 5.700657 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950595 2.519676 0.000000 44 H 4.468625 5.975992 4.531950 0.000000 45 H 4.538945 7.175189 6.084245 1.772627 0.000000 46 H 3.518104 6.439809 6.086341 4.761934 4.406799 47 H 4.912569 6.913973 6.011151 4.912846 4.850424 48 H 3.563273 5.176777 4.579877 4.426598 4.754106 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774104 1.771570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322674 0.0729780 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5566976182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5142443844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000004 0.000028 -0.000031 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 1.07D-14 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002629 0.000003305 -0.000000708 2 9 -0.000002118 0.000005679 -0.000001057 3 9 -0.000000193 -0.000000947 -0.000000698 4 8 -0.000000530 0.000000702 0.000000977 5 7 -0.000008298 -0.000003556 -0.000000906 6 7 -0.000000614 -0.000001314 -0.000003668 7 7 0.000002130 0.000001479 0.000001751 8 7 -0.000004832 -0.000002305 0.000000787 9 7 0.000003887 -0.000003480 0.000002569 10 6 0.000004368 0.000004366 -0.000004059 11 6 0.000012272 -0.000001573 0.000003009 12 6 0.000001613 -0.000002885 0.000001352 13 6 0.000000134 0.000003768 0.000001726 14 6 -0.000013478 -0.000005140 -0.000002002 15 6 0.000000575 0.000004357 0.000000480 16 6 0.000007467 0.000002777 -0.000002921 17 6 0.000000185 -0.000002381 0.000002751 18 6 0.000004672 0.000002397 -0.000001907 19 6 0.000000854 -0.000006226 0.000000228 20 6 -0.000003553 -0.000000772 0.000002919 21 6 -0.000003981 0.000002125 -0.000004732 22 6 0.000000152 -0.000002660 0.000004831 23 6 -0.000001690 0.000001842 0.000001353 24 6 0.000002096 -0.000002357 -0.000009182 25 6 -0.000002791 -0.000001723 -0.000003689 26 6 -0.000001460 -0.000001360 0.000001704 27 6 -0.000000748 0.000002180 -0.000000554 28 6 0.000002007 -0.000001224 0.000001487 29 6 -0.000004994 0.000002871 0.000001158 30 6 -0.000000329 0.000003154 -0.000001417 31 6 0.000002128 -0.000001133 0.000002359 32 1 0.000001071 -0.000001457 -0.000001087 33 1 0.000001952 -0.000001251 0.000003041 34 1 0.000000239 0.000003725 -0.000001811 35 1 0.000001904 0.000000009 0.000001624 36 1 0.000001809 -0.000000161 0.000001340 37 1 0.000001998 -0.000000627 -0.000002532 38 1 0.000001595 -0.000002283 -0.000000289 39 1 -0.000000870 -0.000002076 0.000000022 40 1 -0.000001719 0.000001435 0.000000726 41 1 0.000001739 -0.000000502 0.000001003 42 1 -0.000000435 0.000000913 0.000000991 43 1 0.000000895 0.000001165 0.000001237 44 1 0.000000955 -0.000000603 -0.000001405 45 1 -0.000000638 -0.000002149 0.000002373 46 1 -0.000000836 -0.000001408 -0.000000497 47 1 -0.000000695 0.000003338 0.000000270 48 1 -0.000001270 0.000001968 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013478 RMS 0.000002989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008970 RMS 0.000002210 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= 2.90D-09 DEPred=-2.98D-11 R=-9.72D+01 Trust test=-9.72D+01 RLast= 4.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00014 0.00222 0.00310 0.00399 0.00529 Eigenvalues --- 0.00823 0.00899 0.01025 0.01190 0.01468 Eigenvalues --- 0.01571 0.01704 0.01781 0.01888 0.01909 Eigenvalues --- 0.01959 0.02007 0.02074 0.02139 0.02146 Eigenvalues --- 0.02183 0.02211 0.02264 0.02324 0.02347 Eigenvalues --- 0.02414 0.02433 0.02489 0.02592 0.02664 Eigenvalues --- 0.02905 0.03524 0.04057 0.04126 0.04471 Eigenvalues --- 0.04776 0.04960 0.05150 0.05393 0.05444 Eigenvalues --- 0.05538 0.05646 0.06354 0.06525 0.07278 Eigenvalues --- 0.07610 0.07883 0.08213 0.08662 0.11224 Eigenvalues --- 0.11377 0.12715 0.13250 0.13892 0.14138 Eigenvalues --- 0.14662 0.14803 0.14932 0.15191 0.15604 Eigenvalues --- 0.15659 0.15726 0.15905 0.16140 0.16730 Eigenvalues --- 0.17527 0.18166 0.18694 0.19201 0.19908 Eigenvalues --- 0.20600 0.21160 0.21636 0.22102 0.22284 Eigenvalues --- 0.22627 0.22714 0.23007 0.23632 0.24506 Eigenvalues --- 0.24601 0.25040 0.25706 0.26782 0.27153 Eigenvalues --- 0.27571 0.28131 0.29043 0.30286 0.30738 Eigenvalues --- 0.31032 0.31510 0.31709 0.32765 0.33391 Eigenvalues --- 0.33896 0.34195 0.34516 0.34720 0.34989 Eigenvalues --- 0.35146 0.35247 0.35408 0.35525 0.35669 Eigenvalues --- 0.35696 0.35874 0.36027 0.36087 0.36605 Eigenvalues --- 0.36716 0.37176 0.38381 0.38766 0.39817 Eigenvalues --- 0.39975 0.40700 0.42107 0.43024 0.44021 Eigenvalues --- 0.45059 0.45475 0.45893 0.46575 0.47490 Eigenvalues --- 0.48033 0.48570 0.49272 0.49543 0.50101 Eigenvalues --- 0.51933 0.52359 0.53032 0.55241 0.59769 Eigenvalues --- 0.61023 0.63951 1.26387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-2.19593743D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00529 0.47402 0.02662 0.04517 0.44890 Iteration 1 RMS(Cart)= 0.00008912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27706 0.00000 0.00002 0.00000 0.00002 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00001 0.00000 0.00001 2.73368 R10 2.49426 0.00001 0.00001 0.00000 0.00001 2.49427 R11 2.56901 -0.00001 -0.00001 0.00000 -0.00001 2.56901 R12 2.49543 0.00000 -0.00001 0.00000 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00001 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 -0.00001 0.00000 -0.00001 2.04190 R18 2.93591 -0.00001 -0.00002 0.00000 -0.00002 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06058 0.00000 0.00001 0.00000 0.00001 2.06059 R21 2.95557 0.00001 0.00003 0.00000 0.00003 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 -0.00002 0.00000 -0.00002 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 -0.00001 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71316 0.00001 0.00002 0.00000 0.00002 2.71319 R33 2.64562 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61838 0.00001 0.00001 0.00000 0.00001 2.61839 R36 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64350 0.00001 0.00002 0.00000 0.00002 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00001 0.00000 0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61742 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00001 0.00000 0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25783 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78548 0.00000 -0.00001 0.00000 -0.00001 1.78547 A8 1.95825 0.00000 0.00001 0.00000 0.00001 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92903 0.00001 0.00002 0.00000 0.00002 1.92905 A13 2.14427 0.00000 -0.00002 0.00000 -0.00002 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90276 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85837 0.00000 0.00002 0.00000 0.00003 1.85839 A18 1.93031 0.00000 -0.00002 0.00000 -0.00002 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91469 0.00000 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0.00000 0.00000 0.00000 3.13901 D87 -3.11528 0.00000 0.00002 0.00000 0.00002 -3.11526 D88 0.01647 0.00000 0.00001 0.00000 0.00001 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D90 0.00110 0.00000 -0.00001 0.00000 -0.00001 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13067 0.00000 -0.00001 0.00000 -0.00001 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00001 3.14070 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13572 0.00000 -0.00004 0.00000 -0.00004 -3.13576 D99 3.13878 0.00000 0.00000 0.00000 0.00001 3.13879 D100 0.00311 0.00000 -0.00003 0.00000 -0.00003 0.00308 D101 -3.10862 0.00000 -0.00003 0.00000 -0.00003 -3.10865 D102 0.02610 0.00000 -0.00003 0.00000 -0.00003 0.02608 D103 0.00138 0.00000 -0.00004 0.00000 -0.00004 0.00134 D104 3.13610 0.00000 -0.00004 0.00000 -0.00004 3.13607 D105 -0.02362 0.00000 0.00002 0.00000 0.00002 -0.02359 D106 3.10727 0.00000 0.00002 0.00000 0.00001 3.10729 D107 -3.13281 0.00000 0.00004 0.00000 0.00004 -3.13278 D108 -0.00192 0.00000 0.00003 0.00000 0.00003 -0.00189 D109 3.13978 0.00000 0.00003 0.00000 0.00003 3.13981 D110 0.00007 0.00000 0.00002 0.00000 0.00002 0.00009 D111 0.00511 0.00000 0.00003 0.00000 0.00003 0.00514 D112 -3.13460 0.00000 0.00002 0.00000 0.00002 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00056 0.00000 -0.00002 0.00000 -0.00002 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14008 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13204 0.00000 -0.00001 0.00000 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00866 0.00000 -0.00002 0.00000 -0.00001 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-3.038315D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925962 6.672879 2 9 0 -2.016723 10.808393 2.836426 3 9 0 2.401836 9.484260 -0.008823 4 8 0 1.073547 8.395171 4.459976 5 7 0 1.118797 11.162721 5.088453 6 7 0 2.141139 10.899690 5.933401 7 7 0 2.716610 12.529637 4.474713 8 7 0 -0.509365 7.358198 6.484850 9 7 0 3.786688 4.284878 11.984559 10 6 0 3.070463 11.743886 5.526147 11 6 0 1.482698 12.129609 4.227302 12 6 0 -0.105872 10.394583 5.141461 13 6 0 -0.065421 9.168556 4.188089 14 6 0 -1.363907 8.315534 4.368350 15 6 0 -1.368312 7.099390 3.430979 16 6 0 -1.496645 7.856802 5.797009 17 6 0 -2.208047 7.236939 8.038224 18 6 0 -0.889391 7.009061 7.764259 19 6 0 2.996926 4.748071 11.272886 20 6 0 0.111142 6.432780 8.681735 21 6 0 -0.107148 6.404062 10.064315 22 6 0 0.833385 5.849647 10.917480 23 6 0 2.017881 5.320618 10.392513 24 6 0 2.251792 5.352514 9.013685 25 6 0 1.302018 5.905733 8.169081 26 6 0 0.056821 9.654381 2.746429 27 6 0 1.182314 9.332432 1.990226 28 6 0 1.304651 9.809493 0.695286 29 6 0 0.340836 10.608777 0.103123 30 6 0 -0.787641 10.936460 0.846326 31 6 0 -0.908119 10.458276 2.139715 32 1 0 4.035983 11.799252 6.008432 33 1 0 0.825705 12.505576 3.456235 34 1 0 0.919314 7.960253 5.317106 35 1 0 -2.220489 8.950640 4.131623 36 1 0 -2.756240 7.023432 8.943603 37 1 0 -1.010042 6.833144 10.484823 38 1 0 0.659252 5.832755 11.987173 39 1 0 3.171000 4.943600 8.610106 40 1 0 1.477330 5.927294 7.100002 41 1 0 1.958702 8.715590 2.422260 42 1 0 0.471862 10.964798 -0.911434 43 1 0 -1.573578 11.558417 0.434870 44 1 0 -0.944851 11.045765 4.893657 45 1 0 -0.215942 10.058779 6.173028 46 1 0 -0.485715 6.482538 3.612145 47 1 0 -2.261916 6.493576 3.598113 48 1 0 -1.360933 7.421086 2.387164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896680 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652292 4.243739 4.787550 0.000000 5 N 5.466598 3.876682 5.517758 2.838374 0.000000 6 N 5.978005 5.185306 6.114036 3.095699 1.352148 7 N 7.655799 5.296330 5.429135 4.449010 2.190467 8 N 2.553428 5.242801 7.427181 2.771468 4.367520 9 N 9.349802 12.646113 13.145061 8.993053 10.098448 10 C 7.255486 5.830026 6.015718 4.042065 2.082865 11 C 6.608500 3.990751 5.078134 3.763983 1.344945 12 C 4.094836 3.022545 5.800234 2.419318 1.446603 13 C 4.035056 2.885071 4.878637 1.403316 2.487915 14 C 2.848250 2.997883 5.891213 2.440475 3.845626 15 C 3.718699 3.811907 5.633281 2.949671 5.044164 16 C 1.734157 4.212769 7.180144 2.946758 4.274540 17 C 1.718465 6.312732 9.542350 4.991414 5.931340 18 C 2.540033 6.323712 8.796568 4.085672 5.333446 19 C 8.192887 11.534211 12.250003 7.963445 9.106168 20 C 3.986614 7.605356 9.491291 4.753993 6.024897 21 C 4.705210 8.676807 10.828237 6.063593 6.993352 22 C 6.079428 9.900288 11.621297 6.945266 7.892259 23 C 6.761656 10.172913 11.210314 6.748307 7.941761 24 C 6.292603 9.281453 9.924692 5.601990 7.102790 25 C 4.975587 7.967893 8.994085 4.472914 6.095880 26 C 5.262917 2.374748 3.622078 2.357029 2.981269 27 C 6.428709 3.623307 2.346590 2.643852 3.599028 28 C 7.598583 4.076004 1.343637 4.028227 4.600619 29 C 7.839987 3.615090 2.350487 4.941567 5.075982 30 C 6.918813 2.342551 3.607344 4.793813 4.656324 31 C 5.594976 1.355356 4.064570 3.683343 3.646874 32 H 8.051897 6.904975 6.651089 4.770903 3.124341 33 H 6.774415 3.368085 4.859956 4.238437 2.133846 34 H 4.139540 4.783930 5.734631 0.973454 3.216812 35 H 2.846543 2.273829 6.228478 3.356641 4.118210 36 H 2.454835 7.222909 10.621081 6.054077 6.856515 37 H 4.433099 8.678363 11.348389 6.563539 7.238646 38 H 6.778873 10.754254 12.659937 7.962180 8.729951 39 H 7.115261 9.728496 9.772162 5.791047 7.435794 40 H 4.914252 7.362853 8.002632 3.636371 5.620015 41 H 6.572545 4.511692 2.587931 2.244650 3.715168 42 H 8.874289 4.501552 2.594513 5.984735 6.037909 43 H 7.356544 2.554679 4.505875 5.763235 5.390853 44 H 4.133841 2.331835 6.137827 3.359711 2.076118 45 H 3.536089 3.864925 6.737813 2.713839 2.043653 46 H 4.210918 4.653896 5.519030 2.609268 5.163144 47 H 3.469667 4.388386 6.610958 3.934995 5.954095 48 H 4.613226 3.479331 4.914862 3.342467 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457739 6.418049 0.000000 9 N 9.114829 11.203522 7.625495 0.000000 10 C 1.319911 1.359459 5.741823 9.892466 0.000000 11 C 2.203864 1.320521 5.641914 11.270458 2.087289 12 C 2.435438 3.601307 3.344717 9.965366 3.472420 13 C 3.303308 4.372496 2.957971 9.973666 4.272761 14 C 4.627374 5.866907 2.475137 10.038997 5.723436 15 C 5.746359 6.874850 3.182907 10.375897 6.757499 16 C 4.744602 6.429260 1.302479 8.885833 6.003437 17 C 6.063122 8.059995 2.305037 7.760482 7.381447 18 C 5.260528 7.368930 1.379567 6.862785 6.565680 19 C 8.190537 10.336658 6.483219 1.159634 9.053830 20 C 5.623835 7.852335 2.463277 5.388114 6.850049 21 C 6.506145 8.760133 3.726221 4.831174 7.694537 22 C 7.214860 9.469849 4.871028 3.508441 8.295362 23 C 7.143174 9.352996 5.080211 2.595390 8.126981 24 C 6.345988 8.504671 4.247561 3.510248 7.326854 25 C 5.535521 7.715279 2.868344 4.833077 6.648047 26 C 4.006491 4.281185 4.423665 11.317532 4.601619 27 C 4.350203 4.329995 5.192400 11.495532 4.677921 28 C 5.415357 4.865890 6.543588 12.811307 5.495197 29 C 6.108834 5.333367 7.212180 13.893672 6.176448 30 C 5.870046 5.289914 6.683887 13.756027 6.118629 31 C 4.887215 4.783452 5.352540 12.532878 5.380504 32 H 2.098875 2.150930 6.372607 9.604274 1.080692 33 H 3.231962 2.147882 6.119674 12.209816 3.147005 34 H 3.242371 4.981885 1.940932 8.135426 4.357410 35 H 5.105781 6.107527 3.316850 10.932709 6.143378 36 H 6.933326 8.957754 3.347534 7.717318 8.240883 37 H 6.868929 9.080715 4.065236 5.634846 8.084205 38 H 8.032309 10.272196 5.828225 3.489525 9.082966 39 H 6.610626 8.651930 4.887953 3.492838 7.467583 40 H 5.150371 7.212412 2.524452 5.647085 6.232803 41 H 4.139044 4.397038 4.943532 10.696276 4.476684 42 H 7.045742 6.041374 8.287061 14.896847 6.985853 43 H 6.668349 5.972380 7.441549 14.663975 6.893664 44 H 3.259714 3.972869 4.039763 10.880163 4.124337 45 H 2.514037 4.193957 2.734313 9.117723 3.749466 46 H 5.639133 6.896834 3.003294 9.653003 6.632615 47 H 6.652391 7.873258 3.486009 10.573384 7.727699 48 H 6.077910 6.861597 4.185708 11.333305 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341563 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836565 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967209 2.521453 1.506360 2.487618 17 C 7.216851 4.772954 4.810980 3.917131 4.685167 18 C 6.660096 4.353703 4.258091 3.669365 4.360602 19 C 10.316018 8.894089 8.894549 8.911581 9.277904 20 C 7.360503 5.317567 5.263886 4.932122 5.495780 21 C 8.329478 6.337093 6.494166 6.138174 6.787869 22 C 9.198804 7.409523 7.556964 7.334834 7.902976 23 C 9.201011 7.604538 7.592210 7.529712 7.943129 24 C 8.332466 6.780499 6.574043 6.590290 6.879197 25 C 7.369321 5.594498 5.325805 5.230665 5.568221 26 C 3.217587 2.512080 1.526222 2.538032 3.004595 27 C 3.594292 3.566212 2.532647 3.629435 3.683468 28 C 4.229632 4.701104 3.806255 4.779594 4.687580 29 C 4.541545 5.062635 4.350429 5.133934 5.129484 30 C 4.243707 4.382537 3.848957 4.427865 4.662695 31 C 3.587113 3.107754 2.563075 3.125044 3.627845 32 H 3.130626 4.458665 5.201512 6.632117 7.611726 33 H 1.080525 2.857291 3.530639 4.814852 5.834483 34 H 4.346102 2.647229 1.924677 2.497891 3.087360 35 H 4.881454 2.752517 2.166793 1.092306 2.155049 36 H 8.141568 5.731090 5.870006 4.953893 5.685169 37 H 8.568714 6.484820 6.781984 6.303486 7.067953 38 H 10.027164 8.261929 8.513426 8.264613 8.883909 39 H 8.584757 7.244487 6.919459 7.065962 7.216380 40 H 6.835286 5.128263 4.622240 4.608497 4.788864 41 H 3.891051 3.804673 2.724042 3.871311 3.833881 42 H 5.365183 6.107082 5.433258 6.185852 6.097882 43 H 4.904042 5.065636 4.698151 5.102207 5.376033 44 H 2.740755 1.090564 2.189779 2.811710 4.229968 45 H 3.310523 1.090418 2.180628 2.759274 4.195805 46 H 6.011861 4.217486 2.779038 2.168627 1.091927 47 H 6.795799 4.716811 3.511151 2.172376 1.092462 48 H 5.800219 4.242996 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717102 3.035211 2.503634 3.719976 1.400001 22 C 5.973017 4.411916 3.775579 2.453710 2.420792 23 C 6.316864 5.203214 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866599 6.243136 5.750796 10.267257 6.753482 27 C 4.883227 7.243198 6.559686 10.510802 7.371003 28 C 6.139043 8.536734 7.913699 11.847675 8.752715 29 C 6.585594 8.990657 8.553620 12.890550 9.543809 30 C 5.873351 8.211420 7.955666 12.701664 9.082103 31 C 4.526570 6.845380 6.597949 11.457340 7.748648 32 H 6.796881 7.995165 7.091416 8.860772 7.165888 33 H 5.699441 7.612937 7.191127 11.224665 8.043339 34 H 2.465333 4.208093 3.188219 7.078552 3.782465 35 H 2.119892 4.265965 4.328694 9.791866 5.699091 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822888 2.753927 2.728913 4.585233 2.160664 38 H 6.860232 5.078123 4.649193 2.674222 3.403876 39 H 6.179576 5.875423 4.633396 2.675617 3.403750 40 H 3.776945 4.022118 2.685671 4.594855 2.150317 41 H 4.905698 7.147535 6.289740 9.754624 6.914169 42 H 7.651004 10.058589 9.631641 13.909755 10.615941 43 H 6.516166 8.768621 8.653595 13.591649 9.855010 44 H 3.360061 5.098149 4.953626 9.792503 6.061706 45 H 2.574936 3.925585 3.505186 8.033348 4.421365 46 H 2.772041 4.808922 4.204787 8.592096 5.104846 47 H 2.697994 4.502230 4.416597 9.465957 5.610554 48 H 3.440249 5.717167 5.413434 10.251439 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008927 9.046830 9.004991 7.912172 6.708803 27 C 8.684985 9.588921 9.348329 8.143250 7.066459 28 C 10.068209 10.972498 10.709571 9.484594 8.431901 29 C 10.821536 11.825491 11.689682 10.520370 9.386275 30 C 10.294514 11.398752 11.425338 10.350091 9.126754 31 C 8.937421 10.065856 10.152127 9.127175 7.871697 32 H 7.919836 8.351837 8.078714 7.333166 6.846644 33 H 9.042422 9.998580 10.057676 9.169802 8.123774 34 H 5.100132 5.985501 5.825314 4.715984 3.535714 35 H 6.793239 8.061647 8.386870 7.535406 6.162839 36 H 2.942329 4.261381 5.271731 5.279893 4.280022 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246932 9.035968 8.663387 7.405611 6.430589 42 H 11.899690 12.892582 12.728950 11.540099 10.427801 43 H 11.020163 12.176561 12.286716 11.258009 10.001995 44 H 6.998775 8.151576 8.473046 7.720510 6.495902 45 H 5.339560 6.428662 6.726380 6.025610 4.851414 46 H 6.463742 7.450402 7.320618 6.160157 4.928931 47 H 6.816363 7.972996 8.115194 7.141710 5.825885 48 H 7.845059 8.947108 8.939461 7.825699 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574484 5.511316 6.296732 7.067107 7.117521 33 H 3.037157 3.513573 3.888585 3.882822 3.446250 34 H 3.197240 3.608348 4.992935 5.876643 5.635547 35 H 2.756838 4.038616 4.997265 5.053575 4.097526 36 H 7.296586 8.318242 9.606649 10.029988 9.206143 37 H 8.305439 9.122009 10.490543 11.129239 10.477943 38 H 10.017939 10.604729 11.989066 12.811808 12.339359 39 H 8.140779 8.187767 9.476526 10.605320 10.576460 40 H 5.904458 6.147504 7.491440 8.494952 8.326482 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747706 3.986258 4.920869 4.979274 4.051858 45 H 3.461145 4.469735 5.690344 6.120151 5.428713 46 H 3.332326 3.678972 4.773060 5.479258 5.251508 47 H 4.011558 4.744168 5.669401 5.993676 5.430013 48 H 2.669589 3.206074 3.958822 4.274837 3.880812 31 32 33 34 35 31 C 0.000000 32 H 6.419449 0.000000 33 H 2.988446 4.161548 0.000000 34 H 4.435701 4.992943 4.912389 0.000000 35 H 2.821875 7.126040 4.730012 3.499228 0.000000 36 H 7.842614 8.806701 8.543736 5.247743 5.211172 37 H 9.099055 8.376317 9.216696 5.630105 6.805301 38 H 10.992021 9.096524 10.831950 7.005974 8.928817 39 H 9.429572 7.383554 9.447024 5.001413 8.073496 40 H 7.129138 6.497547 7.548208 2.760982 5.623679 41 H 3.366816 5.165723 4.088615 3.167175 4.521373 42 H 3.386801 7.828398 4.644969 6.929806 6.061189 43 H 2.135332 7.911370 3.972697 6.557250 4.570009 44 H 2.816148 5.159377 2.707785 3.629711 2.568559 45 H 4.111730 4.597304 3.801685 2.534802 3.068146 46 H 4.260630 7.379390 6.166126 2.657939 3.061181 47 H 4.436050 8.580406 6.760006 3.902089 2.514660 48 H 3.080714 7.836365 5.637050 3.751638 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727221 2.458532 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473173 0.000000 41 H 8.223259 8.795565 10.074069 7.347586 5.466954 42 H 11.093996 12.212341 13.883337 11.584468 9.516854 43 H 9.714078 11.119682 13.085276 11.536954 9.243461 44 H 5.988518 7.000825 8.947993 8.245522 6.077307 45 H 4.831411 5.443059 7.240823 6.601195 4.560221 46 H 5.819992 6.901561 8.477869 6.381184 4.040667 47 H 5.394383 7.007800 8.907651 7.552422 5.154209 48 H 6.715051 8.126554 9.938014 8.087111 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468572 5.976011 4.531986 0.000000 45 H 4.538887 7.175204 6.084287 1.772636 0.000000 46 H 3.518170 6.439749 6.086302 4.761945 4.406859 47 H 4.912596 6.913854 6.011034 4.912792 4.850451 48 H 3.563278 5.176657 4.579758 4.426503 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514689952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5090157812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000014 -0.000032 0.000035 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 7.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3432 1990. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2407 73. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000019 0.000001099 0.000000725 2 9 0.000000350 0.000001523 0.000001030 3 9 -0.000000844 0.000000199 -0.000000357 4 8 -0.000000322 -0.000000151 -0.000000111 5 7 0.000001041 -0.000000251 0.000000239 6 7 0.000001033 -0.000000781 0.000000132 7 7 0.000001499 -0.000000865 0.000000168 8 7 -0.000000351 0.000000180 -0.000000050 9 7 -0.000000298 -0.000002865 -0.000001741 10 6 0.000001411 -0.000001163 -0.000000088 11 6 0.000001209 -0.000000356 0.000000636 12 6 0.000000767 0.000000200 0.000000482 13 6 0.000000019 0.000000563 0.000000190 14 6 -0.000000330 0.000000873 0.000000401 15 6 -0.000001055 0.000001204 0.000000183 16 6 -0.000000104 0.000000661 0.000000363 17 6 0.000000030 0.000000585 0.000000321 18 6 0.000000007 0.000000109 -0.000000044 19 6 -0.000000179 -0.000002140 -0.000001395 20 6 -0.000000108 -0.000000545 -0.000000329 21 6 0.000000252 -0.000000751 -0.000000357 22 6 0.000000185 -0.000001324 -0.000000692 23 6 -0.000000108 -0.000001781 -0.000001027 24 6 -0.000000494 -0.000001532 -0.000001057 25 6 -0.000000454 -0.000000920 -0.000000778 26 6 -0.000000173 0.000000620 0.000000298 27 6 -0.000000450 0.000000343 -0.000000047 28 6 -0.000000736 0.000000592 0.000000121 29 6 -0.000000350 0.000001073 0.000000334 30 6 -0.000000085 0.000001395 0.000000756 31 6 -0.000000031 0.000001153 0.000000708 32 1 0.000001556 -0.000001677 -0.000000237 33 1 0.000001227 0.000000161 0.000000629 34 1 -0.000000290 -0.000000195 -0.000000272 35 1 -0.000000173 0.000001362 0.000000682 36 1 0.000000198 0.000000618 0.000000483 37 1 0.000000518 -0.000000417 0.000000013 38 1 0.000000439 -0.000001432 -0.000000632 39 1 -0.000000794 -0.000001870 -0.000001416 40 1 -0.000000706 -0.000000816 -0.000000781 41 1 -0.000000686 -0.000000037 -0.000000376 42 1 -0.000000523 0.000001216 0.000000468 43 1 0.000000054 0.000001821 0.000001062 44 1 0.000000904 0.000000649 0.000000789 45 1 0.000000841 0.000000159 0.000000426 46 1 -0.000001352 0.000000721 -0.000000222 47 1 -0.000001349 0.000001462 0.000000225 48 1 -0.000001213 0.000001332 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000209 RMS 0.000000055 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= -2.96D-09 DEPred=-3.04D-09 R= 9.75D-01 Trust test= 9.75D-01 RLast= 4.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00153 0.00257 0.00279 0.00378 0.00693 Eigenvalues --- 0.00846 0.00943 0.01225 0.01237 0.01519 Eigenvalues --- 0.01663 0.01797 0.01880 0.01920 0.01930 Eigenvalues --- 0.02023 0.02069 0.02113 0.02145 0.02153 Eigenvalues --- 0.02189 0.02244 0.02267 0.02330 0.02351 Eigenvalues --- 0.02479 0.02486 0.02602 0.02690 0.02906 Eigenvalues --- 0.03229 0.03613 0.04114 0.04352 0.04726 Eigenvalues --- 0.04928 0.05201 0.05315 0.05469 0.05523 Eigenvalues --- 0.05593 0.06169 0.06477 0.06684 0.07507 Eigenvalues --- 0.07580 0.08310 0.08654 0.09222 0.11073 Eigenvalues --- 0.12018 0.12705 0.13102 0.13631 0.14245 Eigenvalues --- 0.14441 0.14823 0.15137 0.15344 0.15635 Eigenvalues --- 0.15680 0.15797 0.15898 0.16387 0.16678 Eigenvalues --- 0.17314 0.17943 0.18718 0.19273 0.20198 Eigenvalues --- 0.20694 0.21253 0.21549 0.22236 0.22524 Eigenvalues --- 0.22806 0.23066 0.23536 0.23745 0.24041 Eigenvalues --- 0.24683 0.24995 0.26321 0.26633 0.27390 Eigenvalues --- 0.27772 0.27980 0.29128 0.29820 0.30423 Eigenvalues --- 0.31480 0.32014 0.32288 0.32915 0.33440 Eigenvalues --- 0.33748 0.34353 0.34481 0.34606 0.34889 Eigenvalues --- 0.35126 0.35348 0.35399 0.35490 0.35644 Eigenvalues --- 0.35673 0.35827 0.35974 0.36121 0.36490 Eigenvalues --- 0.36889 0.37269 0.38790 0.39225 0.39648 Eigenvalues --- 0.40629 0.41789 0.42381 0.43567 0.43815 Eigenvalues --- 0.45043 0.45729 0.46216 0.46470 0.47154 Eigenvalues --- 0.48117 0.48919 0.49079 0.50048 0.50153 Eigenvalues --- 0.51039 0.52420 0.54480 0.55513 0.59610 Eigenvalues --- 0.61477 0.65283 1.26201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-1.92010739D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.92763 0.00741 0.08740 -0.00705 -0.01538 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 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0.00000 -0.01460 D70 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02670 0.00000 0.00000 0.00000 0.00000 -0.02670 D73 2.83210 0.00000 0.00000 0.00000 0.00000 2.83209 D74 -0.30781 0.00000 0.00000 0.00000 -0.00001 -0.30782 D75 -0.32130 0.00000 0.00000 0.00000 0.00000 -0.32130 D76 2.82198 0.00000 0.00000 0.00000 0.00000 2.82197 D77 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D78 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01189 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13499 D82 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13921 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.539619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925955 6.672878 2 9 0 -2.016726 10.808393 2.836422 3 9 0 2.401837 9.484257 -0.008820 4 8 0 1.073543 8.395176 4.459979 5 7 0 1.118796 11.162717 5.088462 6 7 0 2.141126 10.899687 5.933423 7 7 0 2.716628 12.529613 4.474725 8 7 0 -0.509369 7.358201 6.484847 9 7 0 3.786703 4.284898 11.984552 10 6 0 3.070462 11.743869 5.526170 11 6 0 1.482715 12.129594 4.227305 12 6 0 -0.105879 10.394588 5.141460 13 6 0 -0.065426 9.168560 4.188090 14 6 0 -1.363912 8.315538 4.368349 15 6 0 -1.368317 7.099393 3.430978 16 6 0 -1.496650 7.856803 5.797008 17 6 0 -2.208050 7.236931 8.038221 18 6 0 -0.889393 7.009058 7.764255 19 6 0 2.996937 4.748086 11.272880 20 6 0 0.111143 6.432781 8.681730 21 6 0 -0.107145 6.404063 10.064310 22 6 0 0.833391 5.849653 10.917475 23 6 0 2.017887 5.320626 10.392508 24 6 0 2.251796 5.352519 9.013680 25 6 0 1.302020 5.905737 8.169075 26 6 0 0.056818 9.654382 2.746428 27 6 0 1.182312 9.332432 1.990228 28 6 0 1.304650 9.809490 0.695287 29 6 0 0.340836 10.608773 0.103122 30 6 0 -0.787642 10.936458 0.846322 31 6 0 -0.908122 10.458276 2.139712 32 1 0 4.035977 11.799232 6.008466 33 1 0 0.825735 12.505558 3.456226 34 1 0 0.919308 7.960259 5.317110 35 1 0 -2.220494 8.950645 4.131624 36 1 0 -2.756241 7.023421 8.943600 37 1 0 -1.010041 6.833143 10.484819 38 1 0 0.659259 5.832762 11.987168 39 1 0 3.171004 4.943608 8.610100 40 1 0 1.477331 5.927297 7.099996 41 1 0 1.958700 8.715593 2.422265 42 1 0 0.471863 10.964793 -0.911436 43 1 0 -1.573578 11.558415 0.434865 44 1 0 -0.944853 11.045774 4.893649 45 1 0 -0.215959 10.058787 6.173027 46 1 0 -0.485718 6.482544 3.612143 47 1 0 -2.261920 6.493578 3.598113 48 1 0 -1.360939 7.421089 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652292 4.243739 4.787549 0.000000 5 N 5.466601 3.876690 5.517762 2.838366 0.000000 6 N 5.977997 5.185314 6.114054 3.095697 1.352148 7 N 7.655802 5.296346 5.429131 4.448991 2.190467 8 N 2.553428 5.242801 7.427176 2.771464 4.367512 9 N 9.349803 12.646109 13.145044 8.993043 10.098426 10 C 7.255481 5.830038 6.015731 4.042053 2.082865 11 C 6.608508 3.990766 5.078124 3.763965 1.344945 12 C 4.094843 3.022544 5.800234 2.419318 1.446602 13 C 4.035059 2.885070 4.878637 1.403316 2.487913 14 C 2.848251 2.997882 5.891212 2.440476 3.845624 15 C 3.718697 3.811904 5.633280 2.949674 5.044163 16 C 1.734157 4.212771 7.180142 2.946758 4.274537 17 C 1.718466 6.312738 9.542347 4.991412 5.931339 18 C 2.540034 6.323715 8.796562 4.085668 5.333440 19 C 8.192889 11.534209 12.249988 7.963437 9.106149 20 C 3.986615 7.605356 9.491283 4.753986 6.024885 21 C 4.705210 8.676808 10.828228 6.063586 6.993339 22 C 6.079429 9.900287 11.621286 6.945258 7.892243 23 C 6.761657 10.172912 11.210302 6.748299 7.941744 24 C 6.292603 9.281452 9.924680 5.601984 7.102776 25 C 4.975588 7.967892 8.994074 4.472908 6.095867 26 C 5.262920 2.374747 3.622078 2.357029 2.981273 27 C 6.428710 3.623306 2.346590 2.643852 3.599031 28 C 7.598585 4.076004 1.343637 4.028226 4.600625 29 C 7.839990 3.615090 2.350487 4.941567 5.075991 30 C 6.918818 2.342550 3.607344 4.793813 4.656334 31 C 5.594981 1.355356 4.064570 3.683343 3.646883 32 H 8.051887 6.904987 6.651109 4.770894 3.124341 33 H 6.774432 3.368102 4.859928 4.238416 2.133846 34 H 4.139539 4.783929 5.734630 0.973454 3.216802 35 H 2.846546 2.273829 6.228480 3.356641 4.118211 36 H 2.454836 7.222917 10.621079 6.054074 6.856514 37 H 4.433099 8.678364 11.348381 6.563532 7.238634 38 H 6.778873 10.754253 12.659926 7.962171 8.729934 39 H 7.115262 9.728495 9.772149 5.791042 7.435780 40 H 4.914254 7.362853 8.002621 3.636367 5.620004 41 H 6.572545 4.511691 2.587931 2.244649 3.715167 42 H 8.874293 4.501552 2.594514 5.984735 6.037919 43 H 7.356550 2.554679 4.505875 5.763235 5.390864 44 H 4.133858 2.331833 6.137822 3.359711 2.076119 45 H 3.536090 3.864920 6.737816 2.713844 2.043652 46 H 4.210915 4.653891 5.519024 2.609268 5.163139 47 H 3.469662 4.388385 6.610957 3.934997 5.954095 48 H 4.613224 3.479327 4.914863 3.342471 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457725 6.418033 0.000000 9 N 9.114797 11.203477 7.625496 0.000000 10 C 1.319911 1.359459 5.741805 9.892419 0.000000 11 C 2.203864 1.320521 5.641904 11.270426 2.087289 12 C 2.435438 3.601307 3.344718 9.965361 3.472420 13 C 3.303309 4.372489 2.957969 9.973659 4.272758 14 C 4.627371 5.866903 2.475136 10.038996 5.723432 15 C 5.746359 6.874843 3.182906 10.375898 6.757495 16 C 4.744593 6.429254 1.302478 8.885833 6.003428 17 C 6.063108 8.059990 2.305037 7.760483 7.381434 18 C 5.260512 7.368916 1.379567 6.862786 6.565661 19 C 8.190507 10.336617 6.483220 1.159634 9.053787 20 C 5.623813 7.852312 2.463277 5.388114 6.850020 21 C 6.506119 8.760109 3.726221 4.831175 7.694506 22 C 7.214831 9.469819 4.871028 3.508442 8.295326 23 C 7.143147 9.352961 5.080211 2.595390 8.126943 24 C 6.345967 8.504637 4.247562 3.510248 7.326819 25 C 5.535501 7.715250 2.868346 4.833077 6.648016 26 C 4.006501 4.281186 4.423662 11.317524 4.601627 27 C 4.350217 4.329990 5.192396 11.495520 4.677929 28 C 5.415375 4.865892 6.543584 12.811293 5.495211 29 C 6.108853 5.333379 7.212176 13.893661 6.176468 30 C 5.870062 5.289930 6.683885 13.756019 6.118648 31 C 4.887227 4.783465 5.352538 12.532871 5.380518 32 H 2.098875 2.150930 6.372587 9.604216 1.080692 33 H 3.231962 2.147882 6.119668 12.209789 3.147005 34 H 3.242363 4.981864 1.940928 8.135418 4.357393 35 H 5.105778 6.107529 3.316849 10.932708 6.143376 36 H 6.933312 8.957751 3.347534 7.717319 8.240869 37 H 6.868903 9.080697 4.065235 5.634847 8.084177 38 H 8.032278 10.272165 5.828224 3.489526 9.082928 39 H 6.610607 8.651893 4.887955 3.492837 7.467549 40 H 5.150357 7.212384 2.524455 5.647084 6.232776 41 H 4.139055 4.397022 4.943526 10.696261 4.476684 42 H 7.045762 6.041388 8.287058 14.896835 6.985875 43 H 6.668364 5.972400 7.441547 14.663968 6.893684 44 H 3.259714 3.972873 4.039771 10.880164 4.124339 45 H 2.514034 4.193957 2.734317 9.117726 3.749464 46 H 5.639130 6.896819 3.003292 9.653003 6.632605 47 H 6.652389 7.873253 3.486007 10.573385 7.727694 48 H 6.077915 6.861595 4.185707 11.333305 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836560 3.921455 2.559726 1.535478 0.000000 16 C 5.440342 2.967211 2.521453 1.506361 2.487617 17 C 7.216854 4.772960 4.810981 3.917131 4.685164 18 C 6.660090 4.353707 4.258090 3.669365 4.360599 19 C 10.315990 8.894086 8.894544 8.911580 9.277905 20 C 7.360488 5.317568 5.263883 4.932121 5.495778 21 C 8.329465 6.337093 6.494163 6.138173 6.787867 22 C 9.198785 7.409521 7.556959 7.334833 7.902975 23 C 9.200988 7.604536 7.592206 7.529711 7.943129 24 C 8.332443 6.780499 6.574040 6.590290 6.879197 25 C 7.369301 5.594499 5.325802 5.230665 5.568221 26 C 3.217584 2.512081 1.526222 2.538032 3.004594 27 C 3.594282 3.566212 2.532647 3.629434 3.683467 28 C 4.229626 4.701105 3.806255 4.779592 4.687577 29 C 4.541549 5.062636 4.350429 5.133932 5.129481 30 C 4.243717 4.382537 3.848957 4.427864 4.662691 31 C 3.587122 3.107755 2.563075 3.125043 3.627842 32 H 3.130627 4.458665 5.201510 6.632112 7.611723 33 H 1.080525 2.857291 3.530630 4.814851 5.834476 34 H 4.346085 2.647229 1.924676 2.497892 3.087363 35 H 4.881457 2.752515 2.166794 1.092306 2.155051 36 H 8.141572 5.731096 5.870008 4.953894 5.685166 37 H 8.568705 6.484819 6.781981 6.303484 7.067951 38 H 10.027145 8.261925 8.513421 8.264611 8.883908 39 H 8.584731 7.244488 6.919456 7.065962 7.216381 40 H 6.835267 5.128265 4.622238 4.608498 4.788864 41 H 3.891033 3.804673 2.724042 3.871310 3.833881 42 H 5.365187 6.107083 5.433258 6.185851 6.097879 43 H 4.904056 5.065636 4.698151 5.102206 5.376030 44 H 2.740760 1.090564 2.189779 2.811714 4.229970 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011848 4.217484 2.779036 2.168627 1.091927 47 H 6.795796 4.716812 3.511152 2.172377 1.092462 48 H 5.800216 4.242997 2.824066 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614322 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717101 3.035211 2.503634 3.719977 1.400001 22 C 5.973016 4.411916 3.775579 2.453711 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792726 24 C 5.537983 4.938902 3.764605 2.454498 2.420651 25 C 4.155227 3.756300 2.486662 3.721089 1.399564 26 C 3.866599 6.243137 5.750795 10.267250 6.753479 27 C 4.883226 7.243196 6.559681 10.510791 7.370996 28 C 6.139041 8.536732 7.913695 11.847663 8.752708 29 C 6.585593 8.990659 8.553618 12.890540 9.543804 30 C 5.873351 8.211422 7.955666 12.701657 9.082100 31 C 4.526571 6.845384 6.597950 11.457334 7.748646 32 H 6.796869 7.995147 7.091391 8.860718 7.165854 33 H 5.699444 7.612947 7.191126 11.224642 8.043330 34 H 2.465331 4.208089 3.188214 7.078545 3.782458 35 H 2.119893 4.265966 4.328695 9.791865 5.699091 36 H 3.490292 1.079728 2.208208 6.610730 2.939273 37 H 4.822887 2.753927 2.728913 4.585234 2.160665 38 H 6.860231 5.078124 4.649192 2.674223 3.403876 39 H 6.179578 5.875423 4.633397 2.675617 3.403750 40 H 3.776948 4.022119 2.685672 4.594855 2.150317 41 H 4.905696 7.147532 6.289734 9.754611 6.914160 42 H 7.651004 10.058591 9.631639 13.909745 10.615936 43 H 6.516167 8.768626 8.653596 13.591643 9.855009 44 H 3.360071 5.098165 4.953638 9.792506 6.061715 45 H 2.574936 3.925589 3.505192 8.033352 4.421369 46 H 2.772040 4.808918 4.204784 8.592096 5.104844 47 H 2.697992 4.502225 4.416593 9.465958 5.610552 48 H 3.440248 5.717164 5.413433 10.251439 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008923 9.046824 9.004986 7.912167 6.708798 27 C 8.684978 9.588912 9.348320 8.143241 7.066451 28 C 10.068202 10.972489 10.709561 9.484584 8.431893 29 C 10.821532 11.825484 11.689674 10.520362 9.386269 30 C 10.294512 11.398747 11.425332 10.350086 9.126749 31 C 8.937419 10.065853 10.152124 9.127171 7.871693 32 H 7.919797 8.351791 8.078666 7.333124 6.846608 33 H 9.042416 9.998568 10.057658 9.169782 8.123758 34 H 5.100124 5.985493 5.825307 4.715979 3.535709 35 H 6.793238 8.061646 8.386870 7.535407 6.162839 36 H 2.942330 4.261381 5.271731 5.279892 4.280022 37 H 1.084508 2.133702 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246923 9.035957 8.663376 7.405600 6.430579 42 H 11.899685 12.892575 12.728942 11.540091 10.427794 43 H 11.020162 12.176558 12.286712 11.258005 10.001992 44 H 6.998783 8.151583 8.473051 7.720516 6.495909 45 H 5.339563 6.428664 6.726385 6.025618 4.851422 46 H 6.463740 7.450401 7.320617 6.160157 4.928929 47 H 6.816361 7.972995 8.115194 7.141709 5.825884 48 H 7.845058 8.947107 8.939461 7.825699 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442792 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384207 32 H 5.574493 5.511328 6.296753 7.067132 7.117543 33 H 3.037145 3.513548 3.888563 3.882812 3.446253 34 H 3.197240 3.608347 4.992934 5.876643 5.635546 35 H 2.756839 4.038617 4.997266 5.053576 4.097526 36 H 7.296588 8.318240 9.606649 10.029991 9.206147 37 H 8.305436 9.122002 10.490537 11.129236 10.477942 38 H 10.017933 10.604720 11.989057 12.811801 12.339355 39 H 8.140774 8.187758 9.476516 10.605312 10.576454 40 H 5.904454 6.147497 7.491432 8.494946 8.326478 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986254 4.920864 4.979268 4.051853 45 H 3.461146 4.469738 5.690346 6.120152 5.428712 46 H 3.332321 3.678967 4.773053 5.479251 5.251502 47 H 4.011558 4.744167 5.669400 5.993675 5.430012 48 H 2.669589 3.206075 3.958822 4.274835 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419465 0.000000 33 H 2.988450 4.161548 0.000000 34 H 4.435701 4.992927 4.912371 0.000000 35 H 2.821876 7.126038 4.730019 3.499228 0.000000 36 H 7.842619 8.806680 8.543750 5.247739 5.211174 37 H 9.099054 8.376280 9.216696 5.630097 6.805299 38 H 10.992018 9.096475 10.831939 7.005965 8.928816 39 H 9.429568 7.383513 9.446999 5.001410 8.073496 40 H 7.129136 6.497517 7.548189 2.760980 5.623680 41 H 3.366816 5.165728 4.088584 3.167174 4.521374 42 H 3.386801 7.828425 4.644960 6.929806 6.061191 43 H 2.135332 7.911392 3.972707 6.557250 4.570010 44 H 2.816144 5.159378 2.707791 3.629713 2.568562 45 H 4.111729 4.597302 3.801687 2.534807 3.068138 46 H 4.260625 7.379381 6.166110 2.657941 3.061181 47 H 4.436049 8.580401 6.760004 3.902091 2.514663 48 H 3.080711 7.836369 5.637044 3.751642 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727221 2.458532 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473173 0.000000 41 H 8.223256 8.795556 10.074058 7.347575 5.466944 42 H 11.093999 12.212338 13.883330 11.584459 9.516847 43 H 9.714085 11.119682 13.085273 11.536949 9.243458 44 H 5.988536 7.000835 8.947999 8.245527 6.077314 45 H 4.831414 5.443059 7.240824 6.601204 4.560232 46 H 5.819988 6.901558 8.477867 6.381184 4.040666 47 H 5.394379 7.007797 8.907649 7.552422 5.154208 48 H 6.715049 8.126552 9.938012 8.087111 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976006 4.531980 0.000000 45 H 4.538891 7.175205 6.084285 1.772636 0.000000 46 H 3.518167 6.439743 6.086297 4.761946 4.406860 47 H 4.912596 6.913853 6.011034 4.912796 4.850449 48 H 3.563282 5.176655 4.579754 4.426504 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729778 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5520011100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5095478855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3663 3661. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000287 0.000001018 0.000000803 2 9 0.000000228 0.000001527 0.000001040 3 9 -0.000001037 0.000000204 -0.000000283 4 8 -0.000000358 -0.000000126 -0.000000214 5 7 0.000001049 0.000000120 0.000000048 6 7 0.000001142 -0.000001297 0.000000004 7 7 0.000001277 -0.000000730 0.000000194 8 7 0.000000093 -0.000000115 0.000000161 9 7 -0.000000288 -0.000002905 -0.000001669 10 6 0.000001442 -0.000000915 0.000000072 11 6 0.000001479 -0.000000337 0.000000685 12 6 0.000000597 0.000000249 0.000000384 13 6 -0.000000054 0.000000440 0.000000065 14 6 -0.000000738 0.000000585 0.000000604 15 6 -0.000000949 0.000001396 0.000000248 16 6 -0.000000390 0.000000997 -0.000000059 17 6 0.000000098 0.000000598 0.000000458 18 6 -0.000000329 0.000000330 0.000000227 19 6 -0.000000349 -0.000002114 -0.000001487 20 6 -0.000000190 -0.000000716 -0.000000288 21 6 0.000000188 -0.000000549 -0.000000504 22 6 0.000000150 -0.000001426 -0.000000476 23 6 -0.000000017 -0.000001813 -0.000001107 24 6 -0.000000263 -0.000001387 -0.000001129 25 6 -0.000000642 -0.000000979 -0.000000681 26 6 -0.000000309 0.000000506 0.000000639 27 6 -0.000000168 0.000000333 -0.000000414 28 6 -0.000000562 0.000000694 0.000000040 29 6 -0.000000341 0.000001034 0.000000405 30 6 0.000000040 0.000001491 0.000000360 31 6 -0.000000147 0.000001373 0.000000947 32 1 0.000001525 -0.000001735 -0.000000305 33 1 0.000001105 0.000000229 0.000000682 34 1 -0.000000287 -0.000000274 -0.000000211 35 1 -0.000000046 0.000001273 0.000000656 36 1 0.000000267 0.000000631 0.000000250 37 1 0.000000599 -0.000000476 -0.000000013 38 1 0.000000444 -0.000001460 -0.000000622 39 1 -0.000000782 -0.000001859 -0.000001412 40 1 -0.000000692 -0.000000788 -0.000000848 41 1 -0.000000614 -0.000000119 -0.000000356 42 1 -0.000000552 0.000001163 0.000000595 43 1 0.000000034 0.000001760 0.000001061 44 1 0.000001100 0.000000634 0.000000825 45 1 0.000000820 0.000000007 0.000000544 46 1 -0.000001330 0.000000597 -0.000000256 47 1 -0.000001285 0.000001564 0.000000238 48 1 -0.000001245 0.000001366 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 RMS 0.000000858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000643 RMS 0.000000119 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= 5.64D-11 DEPred=-4.54D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00152 0.00290 0.00382 0.00634 0.00817 Eigenvalues --- 0.00859 0.01073 0.01215 0.01352 0.01641 Eigenvalues --- 0.01735 0.01817 0.01858 0.01912 0.01958 Eigenvalues --- 0.01964 0.02075 0.02134 0.02151 0.02187 Eigenvalues --- 0.02220 0.02232 0.02309 0.02342 0.02409 Eigenvalues --- 0.02490 0.02559 0.02577 0.02797 0.03022 Eigenvalues --- 0.03059 0.03737 0.04338 0.04626 0.04792 Eigenvalues --- 0.04945 0.05099 0.05384 0.05423 0.05584 Eigenvalues --- 0.05850 0.06148 0.06594 0.06822 0.07368 Eigenvalues --- 0.07453 0.08371 0.08694 0.09329 0.12146 Eigenvalues --- 0.12277 0.13185 0.13359 0.13928 0.14390 Eigenvalues --- 0.14765 0.14827 0.15221 0.15296 0.15669 Eigenvalues --- 0.15687 0.15727 0.15857 0.16402 0.16736 Eigenvalues --- 0.17544 0.17926 0.18369 0.18718 0.19948 Eigenvalues --- 0.20225 0.20957 0.21874 0.22201 0.22405 Eigenvalues --- 0.22666 0.23073 0.23614 0.24144 0.24598 Eigenvalues --- 0.24872 0.24926 0.26391 0.26710 0.27535 Eigenvalues --- 0.27807 0.28637 0.28880 0.30469 0.30766 Eigenvalues --- 0.31053 0.31745 0.32679 0.32800 0.33575 Eigenvalues --- 0.34053 0.34285 0.34617 0.34697 0.34986 Eigenvalues --- 0.35246 0.35296 0.35503 0.35559 0.35704 Eigenvalues --- 0.35739 0.35892 0.36031 0.36332 0.36643 Eigenvalues --- 0.36961 0.37807 0.38275 0.39057 0.40746 Eigenvalues --- 0.40969 0.41933 0.42397 0.43581 0.44503 Eigenvalues --- 0.45573 0.45788 0.46031 0.46861 0.47445 Eigenvalues --- 0.48083 0.49079 0.49505 0.50372 0.51305 Eigenvalues --- 0.51963 0.53084 0.53399 0.55418 0.60272 Eigenvalues --- 0.62561 0.64740 1.26214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-8.66956605D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20202 0.49571 0.00140 0.29936 0.00150 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.608178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925964 6.672882 2 9 0 -2.016727 10.808387 2.836422 3 9 0 2.401840 9.484264 -0.008821 4 8 0 1.073547 8.395174 4.459978 5 7 0 1.118794 11.162724 5.088451 6 7 0 2.141134 10.899697 5.933403 7 7 0 2.716610 12.529638 4.474710 8 7 0 -0.509364 7.358201 6.484851 9 7 0 3.786681 4.284859 11.984557 10 6 0 3.070459 11.743891 5.526148 11 6 0 1.482698 12.129608 4.227298 12 6 0 -0.105875 10.394587 5.141458 13 6 0 -0.065422 9.168558 4.188089 14 6 0 -1.363907 8.315534 4.368351 15 6 0 -1.368309 7.099388 3.430981 16 6 0 -1.496644 7.856803 5.797011 17 6 0 -2.208044 7.236944 8.038227 18 6 0 -0.889389 7.009065 7.764262 19 6 0 2.996923 4.748059 11.272884 20 6 0 0.111144 6.432782 8.681736 21 6 0 -0.107144 6.404064 10.064316 22 6 0 0.833387 5.849645 10.917480 23 6 0 2.017881 5.320612 10.392512 24 6 0 2.251792 5.352509 9.013685 25 6 0 1.302019 5.905733 8.169081 26 6 0 0.056820 9.654380 2.746428 27 6 0 1.182316 9.332434 1.990227 28 6 0 1.304653 9.809494 0.695286 29 6 0 0.340837 10.608776 0.103122 30 6 0 -0.787642 10.936457 0.846323 31 6 0 -0.908121 10.458273 2.139712 32 1 0 4.035978 11.799259 6.008436 33 1 0 0.825708 12.505571 3.456226 34 1 0 0.919313 7.960257 5.317109 35 1 0 -2.220490 8.950638 4.131623 36 1 0 -2.756237 7.023438 8.943607 37 1 0 -1.010037 6.833149 10.484826 38 1 0 0.659255 5.832752 11.987173 39 1 0 3.170997 4.943593 8.610104 40 1 0 1.477330 5.927294 7.100002 41 1 0 1.958705 8.715594 2.422262 42 1 0 0.471863 10.964797 -0.911435 43 1 0 -1.573580 11.558412 0.434866 44 1 0 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6.312733 9.542351 4.991413 5.931339 18 C 2.540033 6.323713 8.796568 4.085671 5.333446 19 C 8.192887 11.534217 12.250005 7.963448 9.106179 20 C 3.986614 7.605357 9.491291 4.753993 6.024899 21 C 4.705210 8.676810 10.828237 6.063593 6.993354 22 C 6.079428 9.900292 11.621297 6.945266 7.892265 23 C 6.761656 10.172917 11.210315 6.748308 7.941769 24 C 6.292602 9.281456 9.924692 5.601992 7.102798 25 C 4.975587 7.967895 8.994086 4.472914 6.095885 26 C 5.262917 2.374748 3.622078 2.357030 2.981269 27 C 6.428710 3.623307 2.346590 2.643853 3.599027 28 C 7.598584 4.076004 1.343637 4.028227 4.600617 29 C 7.839989 3.615090 2.350487 4.941568 5.075981 30 C 6.918814 2.342551 3.607344 4.793814 4.656324 31 C 5.594977 1.355356 4.064570 3.683343 3.646875 32 H 8.051893 6.904979 6.651089 4.770902 3.124341 33 H 6.774417 3.368090 4.859943 4.238432 2.133846 34 H 4.139538 4.783930 5.734632 0.973454 3.216811 35 H 2.846543 2.273829 6.228480 3.356641 4.118211 36 H 2.454835 7.222910 10.621082 6.054076 6.856514 37 H 4.433100 8.678366 11.348389 6.563538 7.238646 38 H 6.778873 10.754259 12.659937 7.962180 8.729957 39 H 7.115260 9.728500 9.772163 5.791050 7.435803 40 H 4.914251 7.362854 8.002632 3.636372 5.620019 41 H 6.572547 4.511692 2.587931 2.244651 3.715166 42 H 8.874291 4.501552 2.594514 5.984736 6.037908 43 H 7.356545 2.554680 4.505875 5.763236 5.390854 44 H 4.133844 2.331835 6.137823 3.359711 2.076118 45 H 3.536088 3.864924 6.737812 2.713841 2.043653 46 H 4.210918 4.653895 5.519035 2.609269 5.163145 47 H 3.469669 4.388382 6.610961 3.934996 5.954095 48 H 4.613228 3.479329 4.914865 3.342466 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418048 0.000000 9 N 9.114844 11.203537 7.625496 0.000000 10 C 1.319911 1.359459 5.741822 9.892481 0.000000 11 C 2.203864 1.320521 5.641914 11.270471 2.087289 12 C 2.435438 3.601307 3.344720 9.965379 3.472420 13 C 3.303309 4.372494 2.957972 9.973672 4.272761 14 C 4.627374 5.866907 2.475137 10.038999 5.723436 15 C 5.746360 6.874849 3.182907 10.375893 6.757499 16 C 4.744600 6.429259 1.302479 8.885833 6.003436 17 C 6.063118 8.059993 2.305037 7.760481 7.381444 18 C 5.260526 7.368928 1.379567 6.862785 6.565678 19 C 8.190549 10.336668 6.483220 1.159634 9.053842 20 C 5.623835 7.852335 2.463277 5.388114 6.850048 21 C 6.506144 8.760133 3.726221 4.831173 7.694536 22 C 7.214863 9.469853 4.871028 3.508440 8.295365 23 C 7.143182 9.353003 5.080211 2.595389 8.126988 24 C 6.345997 8.504676 4.247561 3.510249 7.326861 25 C 5.535527 7.715281 2.868344 4.833077 6.648050 26 C 4.006493 4.281186 4.423666 11.317538 4.601621 27 C 4.350205 4.329992 5.192401 11.495537 4.677922 28 C 5.415358 4.865886 6.543589 12.811311 5.495197 29 C 6.108836 5.333366 7.212181 13.893677 6.176450 30 C 5.870048 5.289916 6.683888 13.756034 6.118632 31 C 4.887218 4.783455 5.352541 12.532884 5.380507 32 H 2.098875 2.150930 6.372606 9.604290 1.080692 33 H 3.231962 2.147882 6.119674 12.209828 3.147005 34 H 3.242371 4.981882 1.940931 8.135430 4.357408 35 H 5.105781 6.107528 3.316850 10.932711 6.143378 36 H 6.933322 8.957752 3.347534 7.717316 8.240879 37 H 6.868925 9.080714 4.065236 5.634845 8.084201 38 H 8.032312 10.272200 5.828225 3.489523 9.082968 39 H 6.610638 8.651938 4.887953 3.492840 7.467593 40 H 5.150377 7.212414 2.524452 5.647085 6.232806 41 H 4.139045 4.397032 4.943532 10.696280 4.476682 42 H 7.045744 6.041372 8.287062 14.896852 6.985854 43 H 6.668352 5.972382 7.441550 14.663981 6.893668 44 H 3.259714 3.972869 4.039768 10.880178 4.124337 45 H 2.514036 4.193957 2.734317 9.117739 3.749465 46 H 5.639135 6.896833 3.003292 9.652997 6.632616 47 H 6.652391 7.873257 3.486009 10.573379 7.727699 48 H 6.077910 6.861595 4.185707 11.333301 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761325 2.550058 1.564036 0.000000 15 C 5.836564 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967210 2.521453 1.506361 2.487618 17 C 7.216851 4.772955 4.810980 3.917131 4.685167 18 C 6.660096 4.353706 4.258092 3.669365 4.360601 19 C 10.316028 8.894100 8.894554 8.911582 9.277901 20 C 7.360504 5.317571 5.263888 4.932122 5.495778 21 C 8.329480 6.337097 6.494168 6.138174 6.787867 22 C 9.198809 7.409530 7.556967 7.334835 7.902973 23 C 9.201018 7.604547 7.592214 7.529712 7.943126 24 C 8.332472 6.780507 6.574046 6.590289 6.879193 25 C 7.369324 5.594504 5.325807 5.230664 5.568218 26 C 3.217586 2.512080 1.526222 2.538033 3.004595 27 C 3.594287 3.566211 2.532648 3.629437 3.683470 28 C 4.229626 4.701102 3.806255 4.779595 4.687582 29 C 4.541542 5.062633 4.350429 5.133935 5.129487 30 C 4.243707 4.382536 3.848957 4.427866 4.662695 31 C 3.587115 3.107754 2.563075 3.125044 3.627844 32 H 3.130626 4.458665 5.201512 6.632117 7.611726 33 H 1.080525 2.857291 3.530636 4.814852 5.834481 34 H 4.346100 2.647229 1.924677 2.497890 3.087360 35 H 4.881455 2.752517 2.166794 1.092306 2.155049 36 H 8.141568 5.731091 5.870007 4.953893 5.685170 37 H 8.568714 6.484823 6.781985 6.303487 7.067953 38 H 10.027170 8.261935 8.513429 8.264614 8.883907 39 H 8.584764 7.244497 6.919463 7.065962 7.216375 40 H 6.835288 5.128268 4.622241 4.608496 4.788860 41 H 3.891045 3.804672 2.724043 3.871312 3.833883 42 H 5.365179 6.107081 5.433258 6.185854 6.097885 43 H 4.904043 5.065635 4.698151 5.102208 5.376033 44 H 2.740755 1.090564 2.189779 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759273 4.195805 46 H 6.011860 4.217487 2.779040 2.168628 1.091927 47 H 6.795798 4.716811 3.511151 2.172376 1.092462 48 H 5.800216 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717102 3.035211 2.503634 3.719976 1.400000 22 C 5.973017 4.411916 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750797 10.267261 6.753483 27 C 4.883228 7.243199 6.559686 10.510805 7.371003 28 C 6.139044 8.536735 7.913699 11.847678 8.752716 29 C 6.585595 8.990659 8.553621 12.890554 9.543810 30 C 5.873352 8.211421 7.955667 12.701669 9.082104 31 C 4.526570 6.845381 6.597950 11.457344 7.748649 32 H 6.796879 7.995161 7.091412 8.860783 7.165887 33 H 5.699442 7.612938 7.191127 11.224674 8.043341 34 H 2.465331 4.208092 3.188217 7.078555 3.782464 35 H 2.119893 4.265965 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822889 2.753928 2.728914 4.585233 2.160665 38 H 6.860232 5.078123 4.649193 2.674221 3.403876 39 H 6.179576 5.875423 4.633396 2.675618 3.403750 40 H 3.776945 4.022118 2.685671 4.594856 2.150317 41 H 4.905699 7.147536 6.289741 9.754627 6.914169 42 H 7.651006 10.058591 9.631642 13.909759 10.615941 43 H 6.516167 8.768623 8.653596 13.591654 9.855012 44 H 3.360064 5.098152 4.953631 9.792515 6.061713 45 H 2.574937 3.925586 3.505190 8.033362 4.421371 46 H 2.772041 4.808921 4.204785 8.592090 5.104843 47 H 2.697995 4.502232 4.416597 9.465953 5.610553 48 H 3.440249 5.717167 5.413434 10.251435 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008928 9.046832 9.004994 7.912174 6.708804 27 C 8.684986 9.588922 9.348331 8.143251 7.066460 28 C 10.068209 10.972499 10.709573 9.484595 8.431902 29 C 10.821538 11.825492 11.689684 10.520371 9.386276 30 C 10.294516 11.398754 11.425341 10.350093 9.126755 31 C 8.937422 10.065859 10.152131 9.127177 7.871698 32 H 7.919833 8.351839 8.078720 7.333173 6.846647 33 H 9.042425 9.998586 10.057683 9.169807 8.123777 34 H 5.100130 5.985501 5.825316 4.715986 3.535715 35 H 6.793240 8.061648 8.386871 7.535407 6.162839 36 H 2.942330 4.261381 5.271730 5.279892 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246932 9.035969 8.663388 7.405612 6.430590 42 H 11.899691 12.892583 12.728952 11.540100 10.427802 43 H 11.020166 12.176564 12.286719 11.258012 10.001997 44 H 6.998782 8.151586 8.473056 7.720519 6.495910 45 H 5.339566 6.428671 6.726391 6.025622 4.851423 46 H 6.463739 7.450398 7.320613 6.160152 4.928926 47 H 6.816363 7.972995 8.115191 7.141706 5.825883 48 H 7.845058 8.947106 8.939458 7.825695 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574487 5.511317 6.296734 7.067110 7.117524 33 H 3.037153 3.513563 3.888574 3.882813 3.446247 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756839 4.038618 4.997267 5.053577 4.097527 36 H 7.296587 8.318242 9.606650 10.029990 9.206145 37 H 8.305440 9.122009 10.490543 11.129240 10.477945 38 H 10.017941 10.604730 11.989067 12.811810 12.339362 39 H 8.140781 8.187769 9.476528 10.605322 10.576462 40 H 5.904459 6.147505 7.491440 8.494953 8.326483 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747704 3.986255 4.920865 4.979270 4.051855 45 H 3.461145 4.469736 5.690343 6.120150 5.428712 46 H 3.332327 3.678976 4.773064 5.479262 5.251511 47 H 4.011557 4.744169 5.669403 5.993678 5.430013 48 H 2.669587 3.206075 3.958824 4.274839 3.880813 31 32 33 34 35 31 C 0.000000 32 H 6.419453 0.000000 33 H 2.988445 4.161548 0.000000 34 H 4.435701 4.992942 4.912385 0.000000 35 H 2.821876 7.126041 4.730014 3.499228 0.000000 36 H 7.842615 8.806695 8.543739 5.247741 5.211172 37 H 9.099056 8.376311 9.216699 5.630103 6.805302 38 H 10.992024 9.096525 10.831957 7.005974 8.928819 39 H 9.429575 7.383565 9.447029 5.001416 8.073496 40 H 7.129139 6.497551 7.548208 2.760984 5.623678 41 H 3.366816 5.165723 4.088605 3.167176 4.521375 42 H 3.386801 7.828400 4.644960 6.929807 6.061191 43 H 2.135332 7.911373 3.972696 6.557250 4.570010 44 H 2.816146 5.159377 2.707785 3.629712 2.568561 45 H 4.111729 4.597304 3.801685 2.534804 3.068144 46 H 4.260631 7.379391 6.166124 2.657939 3.061181 47 H 4.436048 8.580407 6.760003 3.902090 2.514658 48 H 3.080712 7.836365 5.637046 3.751637 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727220 2.458532 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795565 10.074069 7.347587 5.466955 42 H 11.093998 12.212342 13.883339 11.584470 9.516855 43 H 9.714080 11.119685 13.085280 11.536957 9.243462 44 H 5.988522 7.000832 8.948003 8.245532 6.077313 45 H 4.831411 5.443062 7.240832 6.601208 4.560230 46 H 5.819991 6.901559 8.477865 6.381177 4.040662 47 H 5.394385 7.007802 8.907649 7.552417 5.154206 48 H 6.715052 8.126554 9.938012 8.087105 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468570 5.976007 4.531983 0.000000 45 H 4.538888 7.175202 6.084286 1.772636 0.000000 46 H 3.518175 6.439754 6.086304 4.761947 4.406861 47 H 4.912599 6.913856 6.011034 4.912792 4.850451 48 H 3.563279 5.176659 4.579758 4.426503 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513186815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088654668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3665 3664. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000028 0.000001181 0.000000664 2 9 0.000000356 0.000001510 0.000001020 3 9 -0.000000926 0.000000219 -0.000000297 4 8 -0.000000269 -0.000000097 -0.000000238 5 7 0.000001060 -0.000000274 0.000000372 6 7 0.000001002 -0.000000747 0.000000122 7 7 0.000001523 -0.000000890 0.000000129 8 7 -0.000000248 0.000000234 0.000000025 9 7 -0.000000103 -0.000002738 -0.000001632 10 6 0.000001416 -0.000001207 -0.000000001 11 6 0.000001217 -0.000000267 0.000000381 12 6 0.000000753 0.000000304 0.000000469 13 6 -0.000000049 0.000000313 0.000000284 14 6 -0.000000319 0.000001049 0.000000348 15 6 -0.000001151 0.000001095 0.000000139 16 6 -0.000000218 0.000000740 0.000000233 17 6 0.000000106 0.000000460 0.000000316 18 6 -0.000000095 0.000000034 0.000000060 19 6 -0.000000297 -0.000002290 -0.000001526 20 6 -0.000000093 -0.000000549 -0.000000372 21 6 0.000000209 -0.000000791 -0.000000317 22 6 0.000000171 -0.000001272 -0.000000660 23 6 -0.000000156 -0.000001719 -0.000000988 24 6 -0.000000488 -0.000001573 -0.000001104 25 6 -0.000000478 -0.000000904 -0.000000744 26 6 -0.000000135 0.000000711 0.000000320 27 6 -0.000000533 0.000000352 0.000000045 28 6 -0.000000617 0.000000548 -0.000000080 29 6 -0.000000419 0.000001025 0.000000417 30 6 -0.000000125 0.000001399 0.000000840 31 6 0.000000020 0.000001234 0.000000628 32 1 0.000001526 -0.000001692 -0.000000236 33 1 0.000001246 0.000000174 0.000000684 34 1 -0.000000293 -0.000000201 -0.000000269 35 1 -0.000000140 0.000001356 0.000000721 36 1 0.000000241 0.000000597 0.000000437 37 1 0.000000475 -0.000000455 -0.000000020 38 1 0.000000434 -0.000001447 -0.000000614 39 1 -0.000000734 -0.000001825 -0.000001408 40 1 -0.000000698 -0.000000810 -0.000000801 41 1 -0.000000639 -0.000000084 -0.000000338 42 1 -0.000000508 0.000001210 0.000000444 43 1 0.000000069 0.000001807 0.000001079 44 1 0.000000916 0.000000646 0.000000824 45 1 0.000000804 0.000000092 0.000000433 46 1 -0.000001309 0.000000737 -0.000000209 47 1 -0.000001310 0.000001469 0.000000216 48 1 -0.000001221 0.000001337 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002738 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 0.000000440 RMS 0.000000075 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= -1.18D-11 DEPred=-1.61D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00001 0.00052 0.00274 0.00400 0.00434 Eigenvalues --- 0.00730 0.00934 0.00992 0.01258 0.01326 Eigenvalues --- 0.01599 0.01720 0.01793 0.01824 0.01898 Eigenvalues --- 0.01944 0.01968 0.02031 0.02112 0.02128 Eigenvalues --- 0.02160 0.02174 0.02236 0.02259 0.02326 Eigenvalues --- 0.02366 0.02552 0.02608 0.02771 0.02899 Eigenvalues --- 0.02971 0.03165 0.03910 0.04159 0.04393 Eigenvalues --- 0.04868 0.05076 0.05290 0.05418 0.05499 Eigenvalues --- 0.05522 0.05819 0.06549 0.06861 0.06967 Eigenvalues --- 0.07384 0.07735 0.08498 0.09043 0.10608 Eigenvalues --- 0.10992 0.12831 0.13271 0.13622 0.14311 Eigenvalues --- 0.14404 0.14849 0.15384 0.15474 0.15600 Eigenvalues --- 0.15659 0.15716 0.15957 0.16221 0.17239 Eigenvalues --- 0.17538 0.17953 0.18024 0.18403 0.19980 Eigenvalues --- 0.20740 0.21222 0.21807 0.22015 0.22204 Eigenvalues --- 0.22449 0.22879 0.23236 0.23412 0.24310 Eigenvalues --- 0.24760 0.25156 0.25761 0.26055 0.26697 Eigenvalues --- 0.27445 0.27702 0.28830 0.29397 0.30783 Eigenvalues --- 0.31132 0.31691 0.31796 0.32537 0.33554 Eigenvalues --- 0.33798 0.33893 0.34381 0.34532 0.34804 Eigenvalues --- 0.35100 0.35164 0.35465 0.35539 0.35644 Eigenvalues --- 0.35686 0.35731 0.36041 0.36201 0.36580 Eigenvalues --- 0.36926 0.37026 0.37850 0.38998 0.40187 Eigenvalues --- 0.40558 0.41125 0.42385 0.43575 0.44512 Eigenvalues --- 0.45478 0.45861 0.46033 0.46990 0.47123 Eigenvalues --- 0.47611 0.48693 0.48934 0.49606 0.50621 Eigenvalues --- 0.52405 0.52591 0.53784 0.55921 0.59496 Eigenvalues --- 0.62467 0.63949 1.25219 Eigenvalue 1 is 7.27D-06 Eigenvector: D57 D54 D58 D55 D17 1 -0.24634 -0.23438 -0.23152 -0.21956 0.21356 D19 D60 D59 D14 D16 1 0.21221 -0.20653 -0.20193 0.20130 0.19996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-3.49978650D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74538 0.45453 0.09392 -0.00488 -0.28896 Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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-0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.103442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925948 6.672877 2 9 0 -2.016732 10.808389 2.836416 3 9 0 2.401833 9.484257 -0.008826 4 8 0 1.073541 8.395175 4.459971 5 7 0 1.118801 11.162715 5.088454 6 7 0 2.141119 10.899694 5.933431 7 7 0 2.716638 12.529613 4.474732 8 7 0 -0.509362 7.358203 6.484849 9 7 0 3.786672 4.284852 11.984564 10 6 0 3.070458 11.743878 5.526188 11 6 0 1.482727 12.129585 4.227297 12 6 0 -0.105876 10.394589 5.141455 13 6 0 -0.065428 9.168562 4.188085 14 6 0 -1.363913 8.315542 4.368353 15 6 0 -1.368324 7.099400 3.430980 16 6 0 -1.496643 7.856807 5.797011 17 6 0 -2.208045 7.236928 8.038220 18 6 0 -0.889385 7.009066 7.764259 19 6 0 2.996926 4.748067 11.272887 20 6 0 0.111151 6.432788 8.681734 21 6 0 -0.107144 6.404059 10.064311 22 6 0 0.833387 5.849641 10.917476 23 6 0 2.017889 5.320625 10.392512 24 6 0 2.251809 5.352539 9.013686 25 6 0 1.302034 5.905758 8.169081 26 6 0 0.056815 9.654382 2.746425 27 6 0 1.182310 9.332432 1.990223 28 6 0 1.304645 9.809490 0.695282 29 6 0 0.340830 10.608768 0.103115 30 6 0 -0.787648 10.936454 0.846316 31 6 0 -0.908126 10.458277 2.139709 32 1 0 4.035969 11.799245 6.008493 33 1 0 0.825757 12.505543 3.456205 34 1 0 0.919309 7.960259 5.317103 35 1 0 -2.220496 8.950650 4.131631 36 1 0 -2.756236 7.023412 8.943598 37 1 0 -1.010044 6.833131 10.484818 38 1 0 0.659250 5.832737 11.987168 39 1 0 3.171022 4.943638 8.610108 40 1 0 1.477352 5.927332 7.100003 41 1 0 1.958698 8.715591 2.422258 42 1 0 0.471851 10.964783 -0.911445 43 1 0 -1.573588 11.558404 0.434856 44 1 0 -0.944846 11.045779 4.893645 45 1 0 -0.215952 10.058791 6.173024 46 1 0 -0.485725 6.482547 3.612134 47 1 0 -2.261926 6.493584 3.598121 48 1 0 -1.360958 7.421096 2.387165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727218 5.419635 0.000000 4 O 4.652290 4.243739 4.787547 0.000000 5 N 5.466605 3.876698 5.517759 2.838366 0.000000 6 N 5.977992 5.185322 6.114070 3.095710 1.352146 7 N 7.655808 5.296365 5.429142 4.448996 2.190468 8 N 2.553427 5.242806 7.427178 2.771465 4.367510 9 N 9.349799 12.646132 13.145075 8.993071 10.098459 10 C 7.255479 5.830053 6.015757 4.042068 2.082865 11 C 6.608515 3.990780 5.078115 3.763959 1.344943 12 C 4.094847 3.022550 5.800233 2.419319 1.446603 13 C 4.035059 2.885070 4.878637 1.403317 2.487913 14 C 2.848246 2.997881 5.891216 2.440475 3.845622 15 C 3.718686 3.811894 5.633284 2.949672 5.044159 16 C 1.734156 4.212773 7.180143 2.946754 4.274533 17 C 1.718464 6.312741 9.542348 4.991413 5.931343 18 C 2.540033 6.323718 8.796564 4.085669 5.333437 19 C 8.192886 11.534224 12.250008 7.963456 9.106167 20 C 3.986613 7.605360 9.491286 4.753991 6.024884 21 C 4.705207 8.676815 10.828235 6.063595 6.993347 22 C 6.079426 9.900298 11.621296 6.945270 7.892257 23 C 6.761655 10.172920 11.210311 6.748310 7.941751 24 C 6.292602 9.281455 9.924683 5.601988 7.102767 25 C 4.975586 7.967893 8.994075 4.472907 6.095854 26 C 5.262920 2.374748 3.622079 2.357027 2.981272 27 C 6.428710 3.623309 2.346590 2.643849 3.599029 28 C 7.598584 4.076003 1.343639 4.028223 4.600621 29 C 7.839991 3.615091 2.350487 4.941565 5.075993 30 C 6.918820 2.342551 3.607344 4.793811 4.656337 31 C 5.594983 1.355355 4.064572 3.683343 3.646884 32 H 8.051883 6.905002 6.651143 4.770911 3.124342 33 H 6.774445 3.368117 4.859900 4.238404 2.133846 34 H 4.139536 4.783930 5.734629 0.973454 3.216800 35 H 2.846542 2.273828 6.228486 3.356641 4.118209 36 H 2.454835 7.222921 10.621079 6.054075 6.856520 37 H 4.433096 8.678373 11.348389 6.563542 7.238648 38 H 6.778871 10.754267 12.659940 7.962187 8.729955 39 H 7.115260 9.728495 9.772149 5.791042 7.435763 40 H 4.914251 7.362847 8.002614 3.636355 5.619975 41 H 6.572545 4.511694 2.587930 2.244649 3.715165 42 H 8.874292 4.501551 2.594515 5.984733 6.037922 43 H 7.356552 2.554680 4.505875 5.763234 5.390873 44 H 4.133869 2.331841 6.137820 3.359712 2.076117 45 H 3.536098 3.864927 6.737815 2.713846 2.043650 46 H 4.210911 4.653883 5.519021 2.609268 5.163138 47 H 3.469647 4.388378 6.610964 3.934994 5.954091 48 H 4.613212 3.479313 4.914875 3.342475 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457720 6.418031 0.000000 9 N 9.114834 11.203510 7.625500 0.000000 10 C 1.319911 1.359459 5.741802 9.892454 0.000000 11 C 2.203861 1.320523 5.641901 11.270456 2.087289 12 C 2.435434 3.601310 3.344719 9.965388 3.472420 13 C 3.303316 4.372496 2.957972 9.973684 4.272769 14 C 4.627370 5.866908 2.475139 10.039007 5.723436 15 C 5.746363 6.874849 3.182910 10.375908 6.757504 16 C 4.744585 6.429252 1.302479 8.885837 6.003422 17 C 6.063103 8.059992 2.305036 7.760477 7.381429 18 C 5.260502 7.368910 1.379567 6.862786 6.565651 19 C 8.190526 10.336631 6.483223 1.159634 9.053802 20 C 5.623805 7.852305 2.463276 5.388114 6.850010 21 C 6.506119 8.760111 3.726220 4.831171 7.694503 22 C 7.214839 9.469826 4.871028 3.508437 8.295330 23 C 7.143151 9.352961 5.080212 2.595390 8.126943 24 C 6.345956 8.504620 4.247561 3.510253 7.326803 25 C 5.535485 7.715230 2.868342 4.833081 6.647997 26 C 4.006511 4.281198 4.423665 11.317548 4.601643 27 C 4.350231 4.330002 5.192398 11.495547 4.677951 28 C 5.415389 4.865905 6.543585 12.811321 5.495235 29 C 6.108868 5.333399 7.212180 13.893689 6.176493 30 C 5.870073 5.289950 6.683889 13.756045 6.118669 31 C 4.887235 4.783480 5.352543 12.532896 5.380534 32 H 2.098877 2.150929 6.372582 9.604253 1.080692 33 H 3.231961 2.147884 6.119668 12.209819 3.147006 34 H 3.242369 4.981865 1.940928 8.135443 4.357400 35 H 5.105775 6.107535 3.316851 10.932717 6.143379 36 H 6.933307 8.957754 3.347533 7.717307 8.240865 37 H 6.868907 9.080705 4.065235 5.634842 8.084179 38 H 8.032293 10.272181 5.828226 3.489516 9.082939 39 H 6.610590 8.651868 4.887952 3.492846 7.467526 40 H 5.150326 7.212350 2.524448 5.647091 6.232743 41 H 4.139073 4.397032 4.943528 10.696291 4.476709 42 H 7.045780 6.041412 8.287059 14.896864 6.985904 43 H 6.668379 5.972427 7.441551 14.663993 6.893709 44 H 3.259705 3.972873 4.039776 10.880190 4.124333 45 H 2.514021 4.193953 2.734319 9.117750 3.749454 46 H 5.639141 6.896826 3.003302 9.653021 6.632620 47 H 6.652390 7.873258 3.486008 10.573384 7.727701 48 H 6.077926 6.861608 4.185713 11.333322 6.940991 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341554 1.553607 0.000000 14 C 4.761321 2.550055 1.564034 0.000000 15 C 5.836555 3.921450 2.559722 1.535477 0.000000 16 C 5.440338 2.967208 2.521452 1.506360 2.487616 17 C 7.216857 4.772964 4.810983 3.917128 4.685158 18 C 6.660085 4.353706 4.258092 3.669364 4.360602 19 C 10.316004 8.894102 8.894560 8.911587 9.277914 20 C 7.360483 5.317569 5.263888 4.932122 5.495783 21 C 8.329470 6.337100 6.494170 6.138174 6.787869 22 C 9.198795 7.409533 7.556971 7.334835 7.902978 23 C 9.200990 7.604544 7.592216 7.529715 7.943136 24 C 8.332428 6.780496 6.574043 6.590293 6.879208 25 C 7.369283 5.594491 5.325802 5.230666 5.568231 26 C 3.217582 2.512080 1.526221 2.538033 3.004592 27 C 3.594276 3.566212 2.532647 3.629438 3.683469 28 C 4.229620 4.701103 3.806253 4.779595 4.687579 29 C 4.541552 5.062637 4.350428 5.133935 5.129479 30 C 4.243725 4.382539 3.848956 4.427866 4.662687 31 C 3.587126 3.107755 2.563075 3.125045 3.627839 32 H 3.130627 4.458665 5.201523 6.632117 7.611735 33 H 1.080526 2.857295 3.530624 4.814849 5.834467 34 H 4.346078 2.647229 1.924677 2.497890 3.087362 35 H 4.881459 2.752512 2.166792 1.092306 2.155048 36 H 8.141578 5.731102 5.870010 4.953890 5.685159 37 H 8.568716 6.484831 6.781990 6.303484 7.067949 38 H 10.027163 8.261943 8.513435 8.264615 8.883910 39 H 8.584707 7.244479 6.919456 7.065965 7.216395 40 H 6.835233 5.128246 4.622229 4.608497 4.788878 41 H 3.891025 3.804673 2.724044 3.871314 3.833885 42 H 5.365194 6.107085 5.433257 6.185852 6.097875 43 H 4.904072 5.065641 4.698151 5.102207 5.376021 44 H 2.740760 1.090564 2.189780 2.811715 4.229968 45 H 3.310521 1.090418 2.180630 2.759269 4.195803 46 H 6.011844 4.217485 2.779036 2.168629 1.091928 47 H 6.795793 4.716808 3.511149 2.172376 1.092463 48 H 5.800216 4.242995 2.824066 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614319 5.703157 0.000000 20 C 3.596450 2.537601 1.474764 4.228482 0.000000 21 C 4.717100 3.035209 2.503632 3.719976 1.400000 22 C 5.973016 4.411914 3.775578 2.453708 2.420791 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537983 4.938902 3.764605 2.454501 2.420651 25 C 4.155226 3.756299 2.486662 3.721092 1.399563 26 C 3.866599 6.243138 5.750796 10.267265 6.753481 27 C 4.883226 7.243198 6.559683 10.510808 7.370999 28 C 6.139041 8.536733 7.913696 11.847681 8.752711 29 C 6.585595 8.990660 8.553620 12.890558 9.543808 30 C 5.873353 8.211425 7.955668 12.701674 9.082104 31 C 4.526572 6.845387 6.597952 11.457350 7.748650 32 H 6.796863 7.995139 7.091379 8.860732 7.165841 33 H 5.699444 7.612958 7.191127 11.224657 8.043330 34 H 2.465327 4.208091 3.188215 7.078562 3.782463 35 H 2.119893 4.265963 4.328694 9.791871 5.699091 36 H 3.490291 1.079727 2.208207 6.610723 2.939271 37 H 4.822886 2.753925 2.728911 4.585232 2.160663 38 H 6.860232 5.078122 4.649192 2.674217 3.403876 39 H 6.179577 5.875423 4.633397 2.675622 3.403750 40 H 3.776944 4.022118 2.685671 4.594859 2.150317 41 H 4.905696 7.147533 6.289737 9.754630 6.914164 42 H 7.651004 10.058591 9.631640 13.909763 10.615938 43 H 6.516168 8.768628 8.653598 13.591660 9.855013 44 H 3.360073 5.098174 4.953641 9.792522 6.061718 45 H 2.574935 3.925596 3.505191 8.033367 4.421370 46 H 2.772045 4.808921 4.204796 8.592114 5.104858 47 H 2.697991 4.502215 4.416593 9.465960 5.610553 48 H 3.440248 5.717159 5.413436 10.251454 6.539530 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413707 2.788629 2.408002 1.386176 0.000000 26 C 8.008929 9.046833 9.004994 7.912169 6.708797 27 C 8.684985 9.588922 9.348328 8.143243 7.066450 28 C 10.068208 10.972499 10.709570 9.484586 8.431892 29 C 10.821539 11.825494 11.689683 10.520365 9.386268 30 C 10.294519 11.398758 11.425341 10.350089 9.126749 31 C 8.937425 10.065863 10.152132 9.127174 7.871694 32 H 7.919791 8.351792 8.078663 7.333105 6.846586 33 H 9.042426 9.998582 10.057663 9.169770 8.123743 34 H 5.100132 5.985505 5.825318 4.715982 3.535708 35 H 6.793238 8.061647 8.386872 7.535408 6.162839 36 H 2.942326 4.261376 5.271727 5.279891 4.280021 37 H 1.084507 2.133702 3.385938 3.872476 3.401229 38 H 2.147358 1.083905 2.156638 3.407115 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391296 2.142978 1.083572 41 H 8.246931 9.035969 8.663386 7.405603 6.430579 42 H 11.899691 12.892585 12.728951 11.540093 10.427794 43 H 11.020170 12.176569 12.286721 11.258008 10.001992 44 H 6.998793 8.151596 8.473059 7.720513 6.495904 45 H 5.339571 6.428677 6.726392 6.025613 4.851413 46 H 6.463751 7.450413 7.320633 6.160177 4.928949 47 H 6.816356 7.972991 8.115196 7.141718 5.825893 48 H 7.845062 8.947113 8.939473 7.825714 6.543572 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824643 2.428642 1.385081 0.000000 30 C 2.442793 2.786063 2.381292 1.390392 0.000000 31 C 1.394798 2.379033 2.720965 2.393795 1.384208 32 H 5.574512 5.511355 6.296782 7.067162 7.117567 33 H 3.037133 3.513527 3.888539 3.882799 3.446250 34 H 3.197238 3.608345 4.992931 5.876641 5.635545 35 H 2.756842 4.038622 4.997271 5.053581 4.097531 36 H 7.296589 8.318241 9.606648 10.029992 9.206150 37 H 8.305443 9.122010 10.490544 11.129244 10.477950 38 H 10.017946 10.604733 11.989069 12.811815 12.339369 39 H 8.140772 8.187757 9.476515 10.605311 10.576454 40 H 5.904445 6.147488 7.491423 8.494938 8.326471 41 H 2.145594 1.081631 2.146356 3.402946 3.867589 42 H 3.907610 3.404262 2.147049 1.083163 2.162606 43 H 3.409819 3.868991 3.377980 2.162604 1.083431 44 H 2.747701 3.986253 4.920861 4.979269 4.051855 45 H 3.461145 4.469738 5.690344 6.120153 5.428714 46 H 3.332317 3.678964 4.773049 5.479243 5.251494 47 H 4.011558 4.744171 5.669404 5.993676 5.430011 48 H 2.669591 3.206084 3.958829 4.274836 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419483 0.000000 33 H 2.988446 4.161549 0.000000 34 H 4.435701 4.992936 4.912362 0.000000 35 H 2.821880 7.126041 4.730023 3.499227 0.000000 36 H 7.842622 8.806672 8.543764 5.247740 5.211170 37 H 9.099062 8.376277 9.216714 5.630107 6.805298 38 H 10.992031 9.096484 10.831962 7.005980 8.928818 39 H 9.429568 7.383487 9.446978 5.001410 8.073498 40 H 7.129129 6.497483 7.548159 2.760967 5.623679 41 H 3.366819 5.165759 4.088562 3.167173 4.521379 42 H 3.386801 7.828461 4.644950 6.929804 6.061194 43 H 2.135332 7.911420 3.972717 6.557249 4.570012 44 H 2.816144 5.159372 2.707800 3.629714 2.568562 45 H 4.111730 4.597291 3.801691 2.534808 3.068136 46 H 4.260620 7.379399 6.166099 2.657945 3.061182 47 H 4.436049 8.580409 6.759999 3.902088 2.514662 48 H 3.080707 7.836391 5.637036 3.751646 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727216 2.458533 0.000000 39 H 6.290395 4.956414 4.301632 0.000000 40 H 4.745893 4.297043 4.956069 2.473174 0.000000 41 H 8.223257 8.795565 10.074072 7.347574 5.466936 42 H 11.093999 12.212345 13.883343 11.584458 9.516840 43 H 9.714088 11.119691 13.085288 11.536949 9.243451 44 H 5.988546 7.000848 8.948017 8.245520 6.077299 45 H 4.831423 5.443072 7.240842 6.601194 4.560210 46 H 5.819989 6.901566 8.477878 6.381206 4.040689 47 H 5.394366 7.007789 8.907643 7.552435 5.154224 48 H 6.715041 8.126552 9.938018 8.087130 5.700718 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950596 2.519669 0.000000 44 H 4.468568 5.976006 4.531986 0.000000 45 H 4.538892 7.175206 6.084290 1.772637 0.000000 46 H 3.518166 6.439732 6.086285 4.761948 4.406864 47 H 4.912600 6.913852 6.011028 4.912796 4.850447 48 H 3.563294 5.176652 4.579742 4.426502 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5515443679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5090911628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 0.000001586 0.000000884 2 9 0.000000039 0.000001902 0.000001396 3 9 -0.000001637 0.000000370 0.000000183 4 8 -0.000000588 0.000000254 -0.000000066 5 7 0.000000310 -0.000000900 0.000001182 6 7 0.000002713 -0.000001370 0.000001323 7 7 -0.000000973 -0.000001800 0.000000140 8 7 -0.000000119 0.000001926 -0.000000134 9 7 0.000000869 -0.000002648 -0.000001037 10 6 0.000001432 -0.000001347 -0.000000892 11 6 0.000003086 0.000002741 -0.000001309 12 6 0.000001432 0.000000461 -0.000000153 13 6 0.000000847 0.000000124 0.000001312 14 6 -0.000000426 0.000001115 -0.000000369 15 6 -0.000001359 -0.000000184 -0.000000535 16 6 -0.000000474 -0.000000450 0.000000212 17 6 0.000000441 0.000000920 0.000000800 18 6 -0.000000254 -0.000001331 -0.000000489 19 6 -0.000001420 -0.000002587 -0.000002518 20 6 -0.000000526 -0.000000099 -0.000000572 21 6 0.000000277 -0.000001189 0.000000524 22 6 -0.000000266 -0.000000748 -0.000000468 23 6 0.000000166 -0.000001534 -0.000000784 24 6 -0.000000985 -0.000001702 -0.000001802 25 6 0.000000813 -0.000001223 -0.000000640 26 6 -0.000000432 0.000001331 -0.000001167 27 6 -0.000001753 0.000000931 0.000000724 28 6 0.000000805 0.000000015 -0.000001234 29 6 -0.000001310 0.000001430 0.000001358 30 6 -0.000000316 0.000001251 0.000000738 31 6 0.000001369 -0.000000134 0.000000195 32 1 0.000001263 -0.000001830 0.000000011 33 1 0.000001579 -0.000000177 0.000001404 34 1 -0.000000269 -0.000000302 -0.000000087 35 1 0.000000086 0.000001095 0.000000964 36 1 -0.000000017 0.000000675 0.000000681 37 1 0.000000441 -0.000000348 0.000000139 38 1 0.000000292 -0.000001421 -0.000000652 39 1 -0.000000687 -0.000001957 -0.000001472 40 1 -0.000000692 -0.000001002 -0.000000603 41 1 -0.000000542 -0.000000067 -0.000000227 42 1 -0.000000184 0.000001322 0.000000117 43 1 0.000000194 0.000001918 0.000001160 44 1 0.000000395 0.000000621 0.000000814 45 1 0.000000542 -0.000000053 0.000000382 46 1 -0.000001573 0.000001155 -0.000000041 47 1 -0.000001115 0.000001727 0.000000266 48 1 -0.000001141 0.000001533 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002362 RMS 0.000000364 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= 5.46D-11 DEPred=-1.10D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00003 0.00234 0.00300 0.00416 0.00638 Eigenvalues --- 0.00683 0.00898 0.00972 0.01104 0.01360 Eigenvalues --- 0.01466 0.01709 0.01740 0.01820 0.01878 Eigenvalues --- 0.01923 0.01998 0.02047 0.02117 0.02126 Eigenvalues --- 0.02158 0.02195 0.02234 0.02276 0.02346 Eigenvalues --- 0.02383 0.02417 0.02591 0.02763 0.02876 Eigenvalues --- 0.02968 0.03126 0.03946 0.04193 0.04401 Eigenvalues --- 0.04567 0.05201 0.05292 0.05329 0.05520 Eigenvalues --- 0.05600 0.06050 0.06170 0.06443 0.07393 Eigenvalues --- 0.07542 0.07818 0.08382 0.08597 0.10165 Eigenvalues --- 0.11857 0.12400 0.13503 0.13828 0.14065 Eigenvalues --- 0.14381 0.14473 0.15047 0.15413 0.15520 Eigenvalues --- 0.15676 0.15753 0.15806 0.15995 0.16597 Eigenvalues --- 0.16749 0.17380 0.18547 0.18676 0.19611 Eigenvalues --- 0.20125 0.20773 0.21545 0.22110 0.22366 Eigenvalues --- 0.22431 0.22482 0.23013 0.23727 0.24273 Eigenvalues --- 0.24401 0.25008 0.25310 0.26225 0.26931 Eigenvalues --- 0.27378 0.28081 0.28373 0.29289 0.30638 Eigenvalues --- 0.31197 0.32033 0.32554 0.33344 0.33566 Eigenvalues --- 0.33965 0.34197 0.34407 0.34686 0.34748 Eigenvalues --- 0.35091 0.35251 0.35435 0.35573 0.35657 Eigenvalues --- 0.35707 0.35783 0.36018 0.36205 0.36457 Eigenvalues --- 0.36548 0.36935 0.37541 0.38126 0.38975 Eigenvalues --- 0.40895 0.41084 0.42072 0.42746 0.44148 Eigenvalues --- 0.45480 0.45798 0.45996 0.46385 0.47120 Eigenvalues --- 0.48222 0.48733 0.49200 0.49348 0.50239 Eigenvalues --- 0.51454 0.52271 0.52565 0.54599 0.59269 Eigenvalues --- 0.61086 0.63392 1.24287 Eigenvalue 1 is 3.31D-05 Eigenvector: D54 D57 D55 D58 D56 1 -0.27017 -0.26784 -0.22224 -0.21991 -0.21699 D59 D60 D106 D73 D61 1 -0.21466 -0.20380 0.16192 -0.15867 -0.15587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-6.95284370D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06007 0.47439 0.26855 0.19935 -0.00237 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49543 0.00000 0.00000 0.00000 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 -0.00001 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00001 0.00000 0.00001 3.14070 D94 0.00184 0.00000 0.00001 0.00000 0.00001 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 -0.00001 3.10728 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00001 0.00000 0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 -0.00001 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13204 0.00000 -0.00001 0.00000 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.121651D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991764 7.925957 6.672881 2 9 0 -2.016727 10.808389 2.836419 3 9 0 2.401842 9.484260 -0.008817 4 8 0 1.073544 8.395175 4.459981 5 7 0 1.118795 11.162721 5.088455 6 7 0 2.141130 10.899692 5.933409 7 7 0 2.716618 12.529625 4.474712 8 7 0 -0.509366 7.358206 6.484853 9 7 0 3.786691 4.284870 11.984550 10 6 0 3.070460 11.743881 5.526154 11 6 0 1.482705 12.129601 4.227298 12 6 0 -0.105877 10.394588 5.141459 13 6 0 -0.065424 9.168559 4.188090 14 6 0 -1.363911 8.315536 4.368352 15 6 0 -1.368315 7.099391 3.430980 16 6 0 -1.496648 7.856804 5.797012 17 6 0 -2.208048 7.236939 8.038227 18 6 0 -0.889391 7.009066 7.764262 19 6 0 2.996930 4.748068 11.272879 20 6 0 0.111144 6.432784 8.681736 21 6 0 -0.107146 6.404061 10.064315 22 6 0 0.833388 5.849642 10.917477 23 6 0 2.017884 5.320618 10.392509 24 6 0 2.251797 5.352522 9.013682 25 6 0 1.302021 5.905743 8.169079 26 6 0 0.056819 9.654379 2.746428 27 6 0 1.182315 9.332432 1.990229 28 6 0 1.304654 9.809492 0.695289 29 6 0 0.340841 10.608775 0.103123 30 6 0 -0.787640 10.936456 0.846322 31 6 0 -0.908121 10.458273 2.139711 32 1 0 4.035978 11.799246 6.008444 33 1 0 0.825719 12.505563 3.456223 34 1 0 0.919307 7.960258 5.317112 35 1 0 -2.220492 8.950642 4.131624 36 1 0 -2.756241 7.023429 8.943605 37 1 0 -1.010041 6.833139 10.484826 38 1 0 0.659254 5.832742 11.987170 39 1 0 3.171005 4.943613 8.610101 40 1 0 1.477334 5.927310 7.100001 41 1 0 1.958704 8.715593 2.422266 42 1 0 0.471868 10.964796 -0.911434 43 1 0 -1.573576 11.558413 0.434863 44 1 0 -0.944852 11.045772 4.893649 45 1 0 -0.215953 10.058787 6.173027 46 1 0 -0.485722 6.482535 3.612151 47 1 0 -2.261923 6.493581 3.598112 48 1 0 -1.360931 7.421085 2.387165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727221 5.419635 0.000000 4 O 4.652292 4.243740 4.787551 0.000000 5 N 5.466602 3.876688 5.517755 2.838370 0.000000 6 N 5.978003 5.185312 6.114039 3.095697 1.352147 7 N 7.655803 5.296340 5.429122 4.448999 2.190467 8 N 2.553428 5.242802 7.427179 2.771464 4.367513 9 N 9.349802 12.646116 13.145049 8.993048 10.098447 10 C 7.255486 5.830034 6.015716 4.042058 2.082864 11 C 6.608507 3.990761 5.078121 3.763973 1.344945 12 C 4.094843 3.022547 5.800232 2.419318 1.446603 13 C 4.035060 2.885072 4.878637 1.403316 2.487914 14 C 2.848251 2.997883 5.891215 2.440476 3.845626 15 C 3.718698 3.811903 5.633285 2.949674 5.044164 16 C 1.734157 4.212772 7.180145 2.946758 4.274539 17 C 1.718466 6.312737 9.542350 4.991412 5.931341 18 C 2.540034 6.323715 8.796565 4.085668 5.333442 19 C 8.192888 11.534214 12.249992 7.963440 9.106167 20 C 3.986615 7.605358 9.491286 4.753988 6.024893 21 C 4.705211 8.676813 10.828234 6.063590 6.993352 22 C 6.079430 9.900294 11.621292 6.945263 7.892261 23 C 6.761656 10.172916 11.210305 6.748301 7.941759 24 C 6.292602 9.281452 9.924679 5.601982 7.102782 25 C 4.975587 7.967891 8.994075 4.472906 6.095871 26 C 5.262921 2.374748 3.622078 2.357030 2.981271 27 C 6.428712 3.623308 2.346589 2.643853 3.599027 28 C 7.598587 4.076005 1.343637 4.028227 4.600618 29 C 7.839993 3.615091 2.350487 4.941568 5.075983 30 C 6.918820 2.342551 3.607344 4.793814 4.656327 31 C 5.594982 1.355356 4.064570 3.683344 3.646878 32 H 8.051894 6.904983 6.651089 4.770897 3.124341 33 H 6.774426 3.368094 4.859932 4.238424 2.133845 34 H 4.139537 4.783930 5.734633 0.973455 3.216808 35 H 2.846547 2.273829 6.228481 3.356640 4.118210 36 H 2.454835 7.222916 10.621082 6.054075 6.856517 37 H 4.433102 8.678372 11.348389 6.563538 7.238650 38 H 6.778875 10.754263 12.659934 7.962178 8.729956 39 H 7.115259 9.728492 9.772146 5.791038 7.435783 40 H 4.914251 7.362848 8.002619 3.636359 5.620000 41 H 6.572548 4.511692 2.587931 2.244651 3.715164 42 H 8.874295 4.501552 2.594513 5.984736 6.037909 43 H 7.356552 2.554680 4.505875 5.763236 5.390857 44 H 4.133855 2.331836 6.137822 3.359711 2.076118 45 H 3.536092 3.864925 6.737813 2.713842 2.043653 46 H 4.210913 4.653896 5.519039 2.609275 5.163148 47 H 3.469665 4.388378 6.610961 3.934999 5.954095 48 H 4.613228 3.479328 4.914863 3.342466 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418038 0.000000 9 N 9.114826 11.203513 7.625495 0.000000 10 C 1.319911 1.359459 5.741812 9.892457 0.000000 11 C 2.203863 1.320520 5.641906 11.270453 2.087288 12 C 2.435438 3.601307 3.344716 9.965372 3.472420 13 C 3.303308 4.372491 2.957969 9.973665 4.272759 14 C 4.627373 5.866905 2.475137 10.038996 5.723434 15 C 5.746360 6.874845 3.182910 10.375894 6.757497 16 C 4.744598 6.429257 1.302479 8.885832 6.003433 17 C 6.063115 8.059993 2.305037 7.760482 7.381441 18 C 5.260518 7.368922 1.379567 6.862785 6.565670 19 C 8.190531 10.336647 6.483218 1.159634 9.053819 20 C 5.623825 7.852325 2.463276 5.388113 6.850036 21 C 6.506138 8.760128 3.726221 4.831174 7.694528 22 C 7.214855 9.469845 4.871028 3.508441 8.295355 23 C 7.143167 9.352985 5.080210 2.595389 8.126969 24 C 6.345977 8.504652 4.247560 3.510248 7.326836 25 C 5.535509 7.715261 2.868343 4.833076 6.648029 26 C 4.006496 4.281184 4.423664 11.317529 4.601622 27 C 4.350207 4.329987 5.192399 11.495526 4.677921 28 C 5.415361 4.865882 6.543587 12.811299 5.495197 29 C 6.108839 5.333364 7.212179 13.893666 6.176452 30 C 5.870052 5.289917 6.683887 13.756025 6.118635 31 C 4.887221 4.783457 5.352539 12.532877 5.380510 32 H 2.098875 2.150929 6.372594 9.604261 1.080692 33 H 3.231962 2.147882 6.119668 12.209812 3.147005 34 H 3.242368 4.981875 1.940926 8.135422 4.357403 35 H 5.105779 6.107527 3.316850 10.932709 6.143376 36 H 6.933321 8.957755 3.347534 7.717319 8.240879 37 H 6.868925 9.080716 4.065237 5.634846 8.084200 38 H 8.032308 10.272196 5.828225 3.489524 9.082963 39 H 6.610613 8.651907 4.887952 3.492838 7.467562 40 H 5.150354 7.212387 2.524450 5.647084 6.232779 41 H 4.139045 4.397023 4.943530 10.696267 4.476678 42 H 7.045747 6.041371 8.287060 14.896840 6.985856 43 H 6.668355 5.972386 7.441549 14.663974 6.893672 44 H 3.259713 3.972870 4.039767 10.880174 4.124337 45 H 2.514036 4.193958 2.734313 9.117734 3.749466 46 H 5.639138 6.896832 3.003294 9.652995 6.632616 47 H 6.652391 7.873254 3.486016 10.573386 7.727697 48 H 6.077910 6.861591 4.185709 11.333298 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550059 1.564036 0.000000 15 C 5.836562 3.921455 2.559726 1.535478 0.000000 16 C 5.440344 2.967211 2.521454 1.506361 2.487619 17 C 7.216853 4.772958 4.810981 3.917131 4.685167 18 C 6.660092 4.353705 4.258090 3.669365 4.360603 19 C 10.316012 8.894094 8.894548 8.911579 9.277901 20 C 7.360497 5.317569 5.263885 4.932121 5.495780 21 C 8.329478 6.337099 6.494167 6.138175 6.787869 22 C 9.198804 7.409531 7.556965 7.334835 7.902974 23 C 9.201005 7.604542 7.592209 7.529710 7.943127 24 C 8.332452 6.780498 6.574038 6.590286 6.879194 25 C 7.369308 5.594497 5.325800 5.230662 5.568220 26 C 3.217584 2.512081 1.526223 2.538033 3.004594 27 C 3.594282 3.566212 2.532648 3.629437 3.683471 28 C 4.229621 4.701103 3.806255 4.779596 4.687582 29 C 4.541540 5.062634 4.350429 5.133936 5.129486 30 C 4.243708 4.382537 3.848958 4.427868 4.662694 31 C 3.587116 3.107755 2.563076 3.125045 3.627843 32 H 3.130626 4.458665 5.201510 6.632114 7.611724 33 H 1.080525 2.857290 3.530632 4.814850 5.834477 34 H 4.346094 2.647229 1.924676 2.497890 3.087362 35 H 4.881455 2.752516 2.166793 1.092306 2.155050 36 H 8.141573 5.731096 5.870008 4.953894 5.685168 37 H 8.568719 6.484828 6.781988 6.303489 7.067955 38 H 10.027169 8.261938 8.513429 8.264615 8.883908 39 H 8.584739 7.244485 6.919452 7.065958 7.216377 40 H 6.835266 5.128256 4.622231 4.608492 4.788863 41 H 3.891036 3.804672 2.724043 3.871313 3.833885 42 H 5.365177 6.107081 5.433258 6.185855 6.097884 43 H 4.904046 5.065636 4.698152 5.102210 5.376033 44 H 2.740756 1.090564 2.189780 2.811714 4.229970 45 H 3.310524 1.090418 2.180628 2.759273 4.195806 46 H 6.011860 4.217490 2.779043 2.168628 1.091927 47 H 6.795795 4.716811 3.511152 2.172375 1.092462 48 H 5.800213 4.242996 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735735 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717103 3.035212 2.503634 3.719976 1.400000 22 C 5.973017 4.411917 3.775579 2.453710 2.420792 23 C 6.316864 5.203214 4.267410 1.435756 2.792726 24 C 5.537981 4.938902 3.764605 2.454498 2.420651 25 C 4.155225 3.756300 2.486662 3.721088 1.399564 26 C 3.866600 6.243138 5.750796 10.267254 6.753481 27 C 4.883229 7.243199 6.559684 10.510795 7.370999 28 C 6.139044 8.536735 7.913697 11.847667 8.752711 29 C 6.585596 8.990661 8.553620 12.890544 9.543807 30 C 5.873354 8.211424 7.955667 12.701662 9.082103 31 C 4.526572 6.845384 6.597950 11.457339 7.748648 32 H 6.796875 7.995156 7.091402 8.860756 7.165872 33 H 5.699442 7.612942 7.191125 11.224660 8.043335 34 H 2.465329 4.208088 3.188213 7.078548 3.782459 35 H 2.119894 4.265967 4.328696 9.791866 5.699092 36 H 3.490292 1.079728 2.208209 6.610730 2.939274 37 H 4.822891 2.753929 2.728914 4.585233 2.160665 38 H 6.860233 5.078124 4.649193 2.674221 3.403876 39 H 6.179574 5.875423 4.633396 2.675617 3.403750 40 H 3.776943 4.022119 2.685671 4.594855 2.150317 41 H 4.905699 7.147535 6.289738 9.754615 6.914164 42 H 7.651007 10.058592 9.631641 13.909749 10.615938 43 H 6.516169 8.768627 8.653597 13.591648 9.855011 44 H 3.360069 5.098160 4.953634 9.792512 6.061715 45 H 2.574937 3.925588 3.505189 8.033358 4.421370 46 H 2.772040 4.808917 4.204784 8.592089 5.104842 47 H 2.697996 4.502233 4.416602 9.465960 5.610559 48 H 3.440251 5.717168 5.413435 10.251433 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008928 9.046830 9.004989 7.912166 6.708797 27 C 8.684984 9.588918 9.348323 8.143240 7.066451 28 C 10.068207 10.972495 10.709564 9.484583 8.431893 29 C 10.821537 11.825490 11.689677 10.520361 9.386268 30 C 10.294517 11.398754 11.425336 10.350085 9.126749 31 C 8.937424 10.065859 10.152127 9.127170 7.871692 32 H 7.919823 8.351826 8.078698 7.333144 6.846623 33 H 9.042425 9.998583 10.057671 9.169789 8.123762 34 H 5.100127 5.985497 5.825309 4.715977 3.535707 35 H 6.793242 8.061650 8.386870 7.535405 6.162837 36 H 2.942331 4.261382 5.271732 5.279894 4.280024 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246929 9.035964 8.663379 7.405600 6.430580 42 H 11.899690 12.892581 12.728945 11.540090 10.427794 43 H 11.020168 12.176565 12.286716 11.258005 10.001992 44 H 6.998787 8.151590 8.473055 7.720513 6.495905 45 H 5.339568 6.428673 6.726389 6.025615 4.851417 46 H 6.463737 7.450396 7.320611 6.160152 4.928926 47 H 6.816368 7.973000 8.115198 7.141714 5.825891 48 H 7.845059 8.947106 8.939457 7.825693 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574488 5.511317 6.296735 7.067112 7.117528 33 H 3.037147 3.513554 3.888565 3.882807 3.446245 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756839 4.038618 4.997267 5.053578 4.097528 36 H 7.296589 8.318243 9.606651 10.029992 9.206149 37 H 8.305443 9.122010 10.490545 11.129243 10.477950 38 H 10.017942 10.604729 11.989065 12.811809 12.339364 39 H 8.140770 8.187755 9.476513 10.605308 10.576451 40 H 5.904448 6.147493 7.491428 8.494942 8.326473 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747704 3.986254 4.920864 4.979268 4.051854 45 H 3.461146 4.469737 5.690344 6.120150 5.428712 46 H 3.332330 3.678980 4.773068 5.479265 5.251513 47 H 4.011555 4.744169 5.669402 5.993675 5.430009 48 H 2.669585 3.206073 3.958822 4.274838 3.880811 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988444 4.161548 0.000000 34 H 4.435701 4.992936 4.912379 0.000000 35 H 2.821876 7.126038 4.730014 3.499226 0.000000 36 H 7.842619 8.806693 8.543746 5.247739 5.211175 37 H 9.099061 8.376307 9.216706 5.630102 6.805306 38 H 10.992027 9.096517 10.831958 7.005971 8.928821 39 H 9.429564 7.383530 9.447006 5.001406 8.073492 40 H 7.129130 6.497521 7.548187 2.760972 5.623675 41 H 3.366817 5.165719 4.088593 3.167177 4.521375 42 H 3.386801 7.828403 4.644954 6.929807 6.061192 43 H 2.135332 7.911378 3.972697 6.557251 4.570012 44 H 2.816146 5.159377 2.707786 3.629712 2.568561 45 H 4.111730 4.597304 3.801686 2.534805 3.068141 46 H 4.260633 7.379391 6.166122 2.657944 3.061182 47 H 4.436045 8.580405 6.759999 3.902093 2.514657 48 H 3.080711 7.836362 5.637041 3.751637 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336832 0.000000 38 H 4.727222 2.458532 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745894 4.297045 4.956069 2.473172 0.000000 41 H 8.223259 8.795564 10.074066 7.347572 5.466941 42 H 11.094001 12.212345 13.883338 11.584455 9.516843 43 H 9.714086 11.119691 13.085283 11.536946 9.243453 44 H 5.988532 7.000842 8.948010 8.245523 6.077304 45 H 4.831415 5.443068 7.240836 6.601199 4.560220 46 H 5.819985 6.901557 8.477862 6.381178 4.040664 47 H 5.394385 7.007805 8.907653 7.552426 5.154216 48 H 6.715052 8.126556 9.938012 8.087103 5.700696 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468569 5.976005 4.531982 0.000000 45 H 4.538889 7.175203 6.084286 1.772637 0.000000 46 H 3.518181 6.439756 6.086306 4.761950 4.406863 47 H 4.912601 6.913854 6.011030 4.912793 4.850451 48 H 3.563279 5.176658 4.579757 4.426503 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5516759609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5092227320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2344 2328. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000167 0.000001108 0.000000679 2 9 0.000000480 0.000001423 0.000000972 3 9 -0.000000762 0.000000198 -0.000000406 4 8 -0.000000206 -0.000000417 0.000000019 5 7 0.000001016 -0.000000470 0.000000275 6 7 0.000001066 -0.000000508 0.000000155 7 7 0.000001721 -0.000000634 0.000000136 8 7 -0.000000441 0.000000022 -0.000000464 9 7 -0.000000145 -0.000003006 -0.000001441 10 6 0.000001539 -0.000001354 0.000000289 11 6 0.000000732 -0.000000462 0.000000141 12 6 0.000000738 0.000000170 0.000000189 13 6 -0.000000489 0.000000432 0.000000171 14 6 -0.000000335 0.000001447 0.000000336 15 6 -0.000001194 0.000001026 0.000000293 16 6 0.000000066 0.000000942 0.000000115 17 6 0.000000031 0.000000340 0.000000286 18 6 -0.000000300 0.000000083 0.000000446 19 6 -0.000000299 -0.000002169 -0.000001604 20 6 0.000000021 -0.000000397 -0.000000343 21 6 0.000000228 -0.000001026 -0.000000353 22 6 0.000000001 -0.000001165 -0.000000531 23 6 -0.000000068 -0.000001695 -0.000000995 24 6 -0.000000458 -0.000001714 -0.000001161 25 6 -0.000000564 -0.000000621 -0.000000756 26 6 -0.000000081 0.000000891 0.000000430 27 6 -0.000000771 0.000000409 0.000000340 28 6 -0.000000751 0.000000697 -0.000000163 29 6 -0.000000418 0.000000949 0.000000428 30 6 -0.000000170 0.000001352 0.000001007 31 6 0.000000179 0.000001212 0.000000596 32 1 0.000001592 -0.000001636 -0.000000172 33 1 0.000001351 0.000000173 0.000000753 34 1 -0.000000123 -0.000000094 -0.000000508 35 1 -0.000000064 0.000001156 0.000000806 36 1 0.000000323 0.000000625 0.000000405 37 1 0.000000474 -0.000000459 -0.000000028 38 1 0.000000468 -0.000001420 -0.000000672 39 1 -0.000000662 -0.000001775 -0.000001409 40 1 -0.000000732 -0.000000846 -0.000000852 41 1 -0.000000627 -0.000000162 -0.000000335 42 1 -0.000000514 0.000001203 0.000000392 43 1 0.000000046 0.000001775 0.000001078 44 1 0.000000879 0.000000586 0.000000859 45 1 0.000000869 0.000000203 0.000000341 46 1 -0.000001307 0.000000795 -0.000000248 47 1 -0.000001275 0.000001435 0.000000189 48 1 -0.000001231 0.000001380 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000000856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000539 RMS 0.000000144 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= -5.00D-12 DEPred=-1.12D-10 R= 4.46D-02 Trust test= 4.46D-02 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00005 0.00018 0.00148 0.00322 0.00433 Eigenvalues --- 0.00590 0.00824 0.00866 0.00935 0.01394 Eigenvalues --- 0.01452 0.01564 0.01746 0.01784 0.01867 Eigenvalues --- 0.01965 0.01984 0.02041 0.02047 0.02090 Eigenvalues --- 0.02163 0.02172 0.02227 0.02249 0.02292 Eigenvalues --- 0.02401 0.02460 0.02561 0.02578 0.02719 Eigenvalues --- 0.02987 0.03232 0.03706 0.04138 0.04464 Eigenvalues --- 0.04659 0.04994 0.05113 0.05332 0.05464 Eigenvalues --- 0.05570 0.06275 0.06293 0.06623 0.06938 Eigenvalues --- 0.07201 0.07563 0.08188 0.08710 0.08885 Eigenvalues --- 0.10829 0.11954 0.13238 0.13418 0.13758 Eigenvalues --- 0.14234 0.14712 0.14996 0.15152 0.15445 Eigenvalues --- 0.15565 0.15745 0.15860 0.16077 0.16657 Eigenvalues --- 0.16719 0.17487 0.18171 0.18459 0.19472 Eigenvalues --- 0.20336 0.21429 0.21724 0.21901 0.22142 Eigenvalues --- 0.22478 0.22848 0.23038 0.23300 0.23808 Eigenvalues --- 0.23878 0.24730 0.25388 0.26118 0.26442 Eigenvalues --- 0.26855 0.27410 0.28317 0.28891 0.30383 Eigenvalues --- 0.30969 0.31296 0.31916 0.32295 0.32852 Eigenvalues --- 0.33606 0.34053 0.34285 0.34396 0.34530 Eigenvalues --- 0.34735 0.35025 0.35157 0.35356 0.35566 Eigenvalues --- 0.35632 0.35721 0.35872 0.36039 0.36310 Eigenvalues --- 0.36526 0.37038 0.37424 0.38364 0.40096 Eigenvalues --- 0.40465 0.40969 0.41908 0.43240 0.43403 Eigenvalues --- 0.44547 0.45546 0.45981 0.46552 0.47300 Eigenvalues --- 0.47468 0.48098 0.48551 0.49107 0.49776 Eigenvalues --- 0.51286 0.52865 0.54001 0.54720 0.57352 Eigenvalues --- 0.60985 0.64364 1.24675 Eigenvalue 1 is 5.29D-05 Eigenvector: D29 D54 D70 D57 D74 1 -0.24119 0.21959 0.21581 0.19103 0.19010 D55 D56 D73 D68 D58 1 0.18223 0.16211 0.16127 0.15632 0.15368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-1.16060269D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.57509 0.19599 -0.37715 0.07063 0.53543 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86316 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 -0.00001 -0.00001 -3.13577 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00307 D101 -3.10865 0.00000 0.00000 0.00001 0.00001 -3.10863 D102 0.02608 0.00000 0.00000 0.00001 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02360 0.00000 0.00000 -0.00001 -0.00001 -0.02360 D106 3.10728 0.00000 0.00000 -0.00002 -0.00001 3.10727 D107 -3.13277 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 -0.00001 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 -0.00001 0.00000 -0.00868 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.788134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925947 6.672888 2 9 0 -2.016743 10.808361 2.836405 3 9 0 2.401861 9.484293 -0.008806 4 8 0 1.073538 8.395169 4.459980 5 7 0 1.118804 11.162720 5.088440 6 7 0 2.141134 10.899698 5.933402 7 7 0 2.716629 12.529618 4.474692 8 7 0 -0.509362 7.358232 6.484870 9 7 0 3.786680 4.284832 11.984541 10 6 0 3.070466 11.743884 5.526143 11 6 0 1.482719 12.129591 4.227276 12 6 0 -0.105871 10.394593 5.141448 13 6 0 -0.065426 9.168554 4.188088 14 6 0 -1.363915 8.315539 4.368359 15 6 0 -1.368332 7.099393 3.430989 16 6 0 -1.496648 7.856815 5.797022 17 6 0 -2.208046 7.236939 8.038237 18 6 0 -0.889387 7.009080 7.764274 19 6 0 2.996926 4.748045 11.272871 20 6 0 0.111146 6.432792 8.681746 21 6 0 -0.107156 6.404040 10.064324 22 6 0 0.833376 5.849610 10.917481 23 6 0 2.017883 5.320611 10.392511 24 6 0 2.251809 5.352551 9.013687 25 6 0 1.302034 5.905777 8.169089 26 6 0 0.056815 9.654369 2.746423 27 6 0 1.182321 9.332438 1.990230 28 6 0 1.304663 9.809503 0.695291 29 6 0 0.340844 10.608779 0.103124 30 6 0 -0.787646 10.936444 0.846316 31 6 0 -0.908130 10.458254 2.139702 32 1 0 4.035980 11.799255 6.008438 33 1 0 0.825738 12.505541 3.456191 34 1 0 0.919296 7.960256 5.317113 35 1 0 -2.220493 8.950651 4.131634 36 1 0 -2.756239 7.023418 8.943613 37 1 0 -1.010060 6.833099 10.484835 38 1 0 0.659231 5.832682 11.987173 39 1 0 3.171026 4.943661 8.610106 40 1 0 1.477361 5.927379 7.100013 41 1 0 1.958717 8.715611 2.422273 42 1 0 0.471876 10.964807 -0.911430 43 1 0 -1.573586 11.558394 0.434855 44 1 0 -0.944844 11.045778 4.893629 45 1 0 -0.215954 10.058797 6.173018 46 1 0 -0.485739 6.482534 3.612158 47 1 0 -2.261941 6.493588 3.598128 48 1 0 -1.360952 7.421083 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727238 5.419635 0.000000 4 O 4.652293 4.243740 4.787555 0.000000 5 N 5.466622 3.876711 5.517723 2.838370 0.000000 6 N 5.978018 5.185333 6.114016 3.095706 1.352146 7 N 7.655823 5.296369 5.429073 4.449003 2.190466 8 N 2.553426 5.242793 7.427192 2.771459 4.367501 9 N 9.349797 12.646127 13.145056 8.993054 10.098470 10 C 7.255503 5.830059 6.015683 4.042068 2.082863 11 C 6.608529 3.990790 5.078071 3.763972 1.344945 12 C 4.094863 3.022558 5.800214 2.419318 1.446603 13 C 4.035068 2.885073 4.878638 1.403314 2.487917 14 C 2.848251 2.997870 5.891233 2.440474 3.845627 15 C 3.718688 3.811877 5.633319 2.949676 5.044166 16 C 1.734156 4.212763 7.180160 2.946755 4.274539 17 C 1.718467 6.312741 9.542366 4.991414 5.931356 18 C 2.540033 6.323714 8.796577 4.085667 5.333445 19 C 8.192884 11.534221 12.249996 7.963442 9.106183 20 C 3.986613 7.605361 9.491297 4.753990 6.024901 21 C 4.705212 8.676830 10.828253 6.063604 6.993385 22 C 6.079430 9.900312 11.621309 6.945277 7.892296 23 C 6.761653 10.172922 11.210311 6.748304 7.941772 24 C 6.292598 9.281444 9.924676 5.601972 7.102768 25 C 4.975583 7.967880 8.994074 4.472893 6.095852 26 C 5.262928 2.374749 3.622079 2.357030 2.981273 27 C 6.428725 3.623309 2.346589 2.643856 3.599010 28 C 7.598602 4.076006 1.343635 4.028232 4.600598 29 C 7.840005 3.615090 2.350486 4.941569 5.075968 30 C 6.918828 2.342550 3.607343 4.793814 4.656326 31 C 5.594988 1.355357 4.064570 3.683344 3.646888 32 H 8.051909 6.905007 6.651062 4.770911 3.124338 33 H 6.774449 3.368123 4.859867 4.238414 2.133845 34 H 4.139530 4.783925 5.734641 0.973456 3.216811 35 H 2.846551 2.273811 6.228497 3.356637 4.118207 36 H 2.454837 7.222924 10.621097 6.054078 6.856540 37 H 4.433105 8.678398 11.348416 6.563560 7.238698 38 H 6.778877 10.754291 12.659958 7.962199 8.730007 39 H 7.115255 9.728477 9.772134 5.791019 7.435754 40 H 4.914246 7.362819 8.002603 3.636322 5.619945 41 H 6.572563 4.511694 2.587932 2.244655 3.715137 42 H 8.874309 4.501552 2.594511 5.984737 6.037891 43 H 7.356558 2.554678 4.505874 5.763236 5.390860 44 H 4.133884 2.331846 6.137795 3.359708 2.076119 45 H 3.536107 3.864928 6.737801 2.713844 2.043657 46 H 4.210900 4.653873 5.519073 2.609276 5.163149 47 H 3.469647 4.388349 6.611001 3.935000 5.954096 48 H 4.613221 3.479299 4.914906 3.342472 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457715 6.418026 0.000000 9 N 9.114853 11.203541 7.625493 0.000000 10 C 1.319912 1.359458 5.741800 9.892488 0.000000 11 C 2.203864 1.320519 5.641895 11.270476 2.087287 12 C 2.435438 3.601306 3.344708 9.965393 3.472419 13 C 3.303315 4.372496 2.957964 9.973672 4.272766 14 C 4.627376 5.866908 2.475140 10.038997 5.723438 15 C 5.746367 6.874850 3.182926 10.375893 6.757506 16 C 4.744597 6.429258 1.302480 8.885832 6.003434 17 C 6.063126 8.060008 2.305036 7.760476 7.381454 18 C 5.260519 7.368924 1.379565 6.862782 6.565671 19 C 8.190552 10.336667 6.483216 1.159634 9.053842 20 C 5.623832 7.852333 2.463277 5.388111 6.850044 21 C 6.506171 8.760163 3.726224 4.831173 7.694563 22 C 7.214892 9.469883 4.871030 3.508440 8.295395 23 C 7.143182 9.353000 5.080209 2.595388 8.126986 24 C 6.345962 8.504635 4.247557 3.510245 7.326821 25 C 5.535488 7.715239 2.868340 4.833074 6.648008 26 C 4.006503 4.281190 4.423662 11.317537 4.601631 27 C 4.350200 4.329968 5.192405 11.495532 4.677911 28 C 5.415350 4.865855 6.543596 12.811306 5.495182 29 C 6.108832 5.333347 7.212183 13.893673 6.176442 30 C 5.870055 5.289920 6.683886 13.756033 6.118641 31 C 4.887233 4.783472 5.352535 12.532886 5.380525 32 H 2.098875 2.150929 6.372583 9.604296 1.080691 33 H 3.231962 2.147881 6.119655 12.209831 3.147003 34 H 3.242379 4.981882 1.940915 8.135430 4.357415 35 H 5.105776 6.107525 3.316849 10.932710 6.143375 36 H 6.933338 8.957778 3.347533 7.717311 8.240898 37 H 6.868973 9.080769 4.065241 5.634847 8.084252 38 H 8.032361 10.272254 5.828229 3.489525 9.083021 39 H 6.610582 8.651871 4.887948 3.492835 7.467528 40 H 5.150295 7.212327 2.524443 5.647080 6.232719 41 H 4.139027 4.396988 4.943540 10.696271 4.476654 42 H 7.045735 6.041345 8.287065 14.896846 6.985840 43 H 6.668361 5.972395 7.441546 14.663982 6.893680 44 H 3.259713 3.972867 4.039763 10.880199 4.124335 45 H 2.514040 4.193961 2.734299 9.117760 3.749470 46 H 5.639147 6.896836 3.003312 9.652992 6.632627 47 H 6.652397 7.873258 3.486033 10.573379 7.727704 48 H 6.077920 6.861599 4.185724 11.333299 6.940980 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341560 1.553609 0.000000 14 C 4.761325 2.550059 1.564035 0.000000 15 C 5.836561 3.921456 2.559724 1.535478 0.000000 16 C 5.440344 2.967213 2.521454 1.506361 2.487622 17 C 7.216870 4.772976 4.810988 3.917134 4.685165 18 C 6.660096 4.353712 4.258092 3.669366 4.360608 19 C 10.316029 8.894110 8.894552 8.911579 9.277900 20 C 7.360505 5.317581 5.263890 4.932124 5.495785 21 C 8.329512 6.337130 6.494185 6.138183 6.787873 22 C 9.198840 7.409563 7.556982 7.334842 7.902977 23 C 9.201018 7.604557 7.592214 7.529711 7.943129 24 C 8.332437 6.780492 6.574030 6.590283 6.879200 25 C 7.369287 5.594486 5.325789 5.230658 5.568228 26 C 3.217584 2.512079 1.526223 2.538034 3.004592 27 C 3.594256 3.566201 2.532649 3.629449 3.683490 28 C 4.229589 4.701091 3.806257 4.779610 4.687605 29 C 4.541517 5.062622 4.350429 5.133944 5.129499 30 C 4.243706 4.382531 3.848958 4.427868 4.662691 31 C 3.587128 3.107757 2.563076 3.125040 3.627830 32 H 3.130624 4.458664 5.201519 6.632119 7.611737 33 H 1.080525 2.857287 3.530627 4.814846 5.834467 34 H 4.346096 2.647229 1.924672 2.497882 3.087360 35 H 4.881453 2.752511 2.166791 1.092306 2.155050 36 H 8.141597 5.731119 5.870018 4.953897 5.685164 37 H 8.568770 6.484873 6.782014 6.303501 7.067957 38 H 10.027223 8.261983 8.513454 8.264625 8.883910 39 H 8.584706 7.244467 6.919436 7.065951 7.216384 40 H 6.835209 5.128217 4.622199 4.608481 4.788875 41 H 3.890998 3.804657 2.724044 3.871329 3.833917 42 H 5.365148 6.107067 5.433258 6.185864 6.097900 43 H 4.904051 5.065633 4.698152 5.102207 5.376024 44 H 2.740755 1.090564 2.189779 2.811713 4.229965 45 H 3.310527 1.090419 2.180629 2.759267 4.195804 46 H 6.011859 4.217491 2.779040 2.168626 1.091928 47 H 6.795795 4.716812 3.511150 2.172375 1.092462 48 H 5.800215 4.242997 2.824065 2.173744 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735734 6.614317 5.703154 0.000000 20 C 3.596453 2.537599 1.474764 4.228479 0.000000 21 C 4.717108 3.035209 2.503635 3.719977 1.400002 22 C 5.973022 4.411914 3.775580 2.453710 2.420792 23 C 6.316864 5.203210 4.267408 1.435755 2.792724 24 C 5.537978 4.938899 3.764602 2.454494 2.420649 25 C 4.155222 3.756298 2.486659 3.721084 1.399563 26 C 3.866601 6.243145 5.750798 10.267258 6.753486 27 C 4.883237 7.243210 6.559691 10.510798 7.371007 28 C 6.139056 8.536749 7.913706 11.847672 8.752721 29 C 6.585603 8.990671 8.553626 12.890548 9.543814 30 C 5.873354 8.211431 7.955670 12.701666 9.082107 31 C 4.526569 6.845390 6.597951 11.457344 7.748652 32 H 6.796875 7.995166 7.091402 8.860782 7.165880 33 H 5.699440 7.612960 7.191127 11.224673 8.043342 34 H 2.465320 4.208084 3.188207 7.078552 3.782460 35 H 2.119893 4.265972 4.328697 9.791866 5.699094 36 H 3.490294 1.079728 2.208209 6.610724 2.939270 37 H 4.822899 2.753924 2.728917 4.585236 2.160667 38 H 6.860240 5.078121 4.649194 2.674225 3.403877 39 H 6.179570 5.875421 4.633394 2.675611 3.403749 40 H 3.776936 4.022119 2.685668 4.594850 2.150317 41 H 4.905712 7.147548 6.289747 9.754617 6.914173 42 H 7.651015 10.058604 9.631648 13.909752 10.615945 43 H 6.516167 8.768633 8.653598 13.591652 9.855015 44 H 3.360073 5.098185 4.953646 9.792533 6.061731 45 H 2.574932 3.925602 3.505194 8.033380 4.421382 46 H 2.772042 4.808913 4.204789 8.592086 5.104848 47 H 2.697999 4.502227 4.416606 9.465954 5.610562 48 H 3.440255 5.717169 5.413441 10.251433 6.539530 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425582 1.398890 0.000000 25 C 2.413710 2.788630 2.408000 1.386174 0.000000 26 C 8.008945 9.046847 9.004993 7.912158 6.708787 27 C 8.685002 9.588935 9.348328 8.143234 7.066444 28 C 10.068227 10.972514 10.709571 9.484579 8.431889 29 C 10.821555 11.825507 11.689682 10.520354 9.386261 30 C 10.294534 11.398771 11.425340 10.350077 9.126739 31 C 8.937441 10.065876 10.152132 9.127162 7.871682 32 H 7.919857 8.351866 8.078715 7.333129 6.846602 33 H 9.042457 9.998617 10.057681 9.169771 8.123740 34 H 5.100139 5.985510 5.825313 4.715970 3.535694 35 H 6.793250 8.061657 8.386871 7.535400 6.162832 36 H 2.942323 4.261375 5.271726 5.279891 4.280022 37 H 1.084509 2.133704 3.385939 3.872478 3.401233 38 H 2.147358 1.083906 2.156641 3.407117 3.872506 39 H 3.872199 3.407247 2.156106 1.083988 2.147858 40 H 3.394854 3.872186 3.391293 2.142975 1.083572 41 H 8.246947 9.035980 8.663384 7.405594 6.430575 42 H 11.899708 12.892597 12.728949 11.540083 10.427788 43 H 11.020184 12.176581 12.286720 11.257996 10.001981 44 H 6.998824 8.151627 8.473074 7.720511 6.495899 45 H 5.339602 6.428708 6.726407 6.025613 4.851408 46 H 6.463740 7.450397 7.320613 6.160159 4.928935 47 H 6.816363 7.972994 8.115196 7.141721 5.825901 48 H 7.845065 8.947111 8.939461 7.825700 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405896 1.385434 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381294 1.390392 0.000000 31 C 1.394797 2.379031 2.720966 2.393793 1.384207 32 H 5.574499 5.511312 6.296725 7.067107 7.117536 33 H 3.037136 3.513514 3.888516 3.882768 3.446233 34 H 3.197240 3.608354 4.992942 5.876646 5.635546 35 H 2.756839 4.038628 4.997280 5.053586 4.097528 36 H 7.296598 8.318255 9.606666 10.030005 9.206159 37 H 8.305469 9.122036 10.490572 11.129269 10.477975 38 H 10.017967 10.604753 11.989091 12.811834 12.339390 39 H 8.140753 8.187739 9.476499 10.605293 10.576435 40 H 5.904419 6.147468 7.491408 8.494919 8.326447 41 H 2.145594 1.081631 2.146358 3.402947 3.867589 42 H 3.907609 3.404260 2.147047 1.083164 2.162607 43 H 3.409818 3.868991 3.377982 2.162604 1.083431 44 H 2.747695 3.986237 4.920843 4.979247 4.051840 45 H 3.461145 4.469731 5.690336 6.120141 5.428706 46 H 3.332326 3.678997 4.773089 5.479275 5.251508 47 H 4.011554 4.744190 5.669429 5.993692 5.430008 48 H 2.669586 3.206099 3.958853 4.274855 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419473 0.000000 33 H 2.988449 4.161546 0.000000 34 H 4.435699 4.992952 4.912372 0.000000 35 H 2.821871 7.126037 4.730009 3.499218 0.000000 36 H 7.842628 8.806709 8.543771 5.247735 5.211180 37 H 9.099087 8.376358 9.216756 5.630120 6.805317 38 H 10.992053 9.096576 10.832009 7.005990 8.928832 39 H 9.429548 7.383495 9.446970 5.001393 8.073485 40 H 7.129102 6.497462 7.548131 2.760934 5.623663 41 H 3.366818 5.165701 4.088544 3.167185 4.521389 42 H 3.386801 7.828391 4.644910 6.929810 6.061202 43 H 2.135331 7.911389 3.972696 6.557248 4.570009 44 H 2.816140 5.159374 2.707784 3.629711 2.568554 45 H 4.111729 4.597307 3.801687 2.534806 3.068129 46 H 4.260620 7.379406 6.166109 2.657943 3.061181 47 H 4.436033 8.580415 6.759992 3.902089 2.514659 48 H 3.080697 7.836379 5.637031 3.751639 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727213 2.458534 0.000000 39 H 6.290396 4.956417 4.301633 0.000000 40 H 4.745897 4.297047 4.956070 2.473172 0.000000 41 H 8.223272 8.795590 10.074089 7.347556 5.466919 42 H 11.094014 12.212371 13.883363 11.584440 9.516822 43 H 9.714095 11.119715 13.085308 11.536930 9.243427 44 H 5.988564 7.000893 8.948061 8.245508 6.077271 45 H 4.831435 5.443115 7.240884 6.601186 4.560182 46 H 5.819978 6.901558 8.477862 6.381187 4.040681 47 H 5.394374 7.007796 8.907644 7.552438 5.154239 48 H 6.715049 8.126562 9.938017 8.087110 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519671 0.000000 44 H 4.468550 5.975982 4.531970 0.000000 45 H 4.538880 7.175191 6.084280 1.772638 0.000000 46 H 3.518213 6.439770 6.086297 4.761946 4.406864 47 H 4.912634 6.913875 6.011022 4.912790 4.850447 48 H 3.563318 5.176679 4.579748 4.426498 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512774749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088242377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000004 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1333 711. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000001305 0.000001457 2 9 0.000000630 0.000001341 0.000000909 3 9 0.000000155 -0.000000357 -0.000001174 4 8 0.000000437 -0.000001748 0.000001099 5 7 -0.000000456 -0.000000717 -0.000000342 6 7 0.000002517 0.000000488 -0.000000168 7 7 0.000002600 -0.000000641 0.000000604 8 7 -0.000000452 -0.000000787 -0.000002390 9 7 -0.000000005 -0.000002627 -0.000001888 10 6 0.000001402 -0.000002147 0.000000946 11 6 -0.000000315 -0.000000816 0.000000077 12 6 0.000000154 -0.000001012 0.000000300 13 6 -0.000001080 0.000002064 -0.000000142 14 6 -0.000000354 0.000002131 0.000000129 15 6 -0.000001041 0.000000521 0.000000884 16 6 0.000000452 0.000000279 0.000000923 17 6 -0.000000130 0.000000308 -0.000000904 18 6 -0.000001342 0.000000359 0.000001578 19 6 -0.000000045 -0.000002766 0.000000055 20 6 -0.000000012 0.000000758 0.000000424 21 6 0.000000184 -0.000001555 -0.000001021 22 6 -0.000000568 -0.000000580 -0.000000122 23 6 -0.000000393 -0.000001694 -0.000000772 24 6 -0.000000095 -0.000002476 -0.000002167 25 6 0.000000033 -0.000000073 -0.000001190 26 6 0.000000724 0.000000824 0.000000137 27 6 -0.000000936 0.000000649 0.000000021 28 6 -0.000001851 0.000001017 0.000002093 29 6 -0.000000660 0.000000877 0.000000265 30 6 0.000000328 0.000001269 0.000000319 31 6 0.000000156 0.000001409 0.000001232 32 1 0.000001931 -0.000001712 -0.000000164 33 1 0.000000966 0.000000495 0.000000704 34 1 0.000000574 0.000000358 -0.000001246 35 1 -0.000000223 0.000000970 0.000000909 36 1 0.000000232 0.000000772 0.000000158 37 1 0.000001244 -0.000000703 -0.000000203 38 1 0.000000791 -0.000001324 -0.000001131 39 1 -0.000000903 -0.000001623 -0.000001318 40 1 -0.000001099 -0.000001410 -0.000000797 41 1 -0.000001057 -0.000000122 -0.000000554 42 1 -0.000000630 0.000001286 0.000000227 43 1 -0.000000024 0.000001939 0.000001002 44 1 0.000000899 0.000000835 0.000001083 45 1 0.000001256 0.000000886 -0.000000280 46 1 -0.000001389 0.000000731 -0.000000440 47 1 -0.000001353 0.000001392 0.000000168 48 1 -0.000001164 0.000001629 0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002766 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001930 RMS 0.000000432 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 7.69D-11 DEPred=-1.79D-11 R=-4.30D+00 Trust test=-4.30D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00011 0.00071 0.00249 0.00371 0.00448 Eigenvalues --- 0.00642 0.00722 0.00850 0.00926 0.01171 Eigenvalues --- 0.01471 0.01685 0.01728 0.01792 0.01845 Eigenvalues --- 0.01940 0.01976 0.02040 0.02099 0.02125 Eigenvalues --- 0.02145 0.02188 0.02225 0.02276 0.02278 Eigenvalues --- 0.02370 0.02443 0.02497 0.02632 0.02821 Eigenvalues --- 0.02910 0.03132 0.03845 0.04397 0.04515 Eigenvalues --- 0.04664 0.04833 0.05230 0.05320 0.05401 Eigenvalues --- 0.05611 0.06031 0.06345 0.06431 0.07247 Eigenvalues --- 0.07271 0.07935 0.08406 0.08694 0.09257 Eigenvalues --- 0.11128 0.11776 0.12477 0.12826 0.13607 Eigenvalues --- 0.13853 0.14301 0.14511 0.15306 0.15475 Eigenvalues --- 0.15580 0.15724 0.15793 0.16114 0.16257 Eigenvalues --- 0.16738 0.17467 0.17985 0.18754 0.19182 Eigenvalues --- 0.20056 0.20862 0.21070 0.21817 0.22112 Eigenvalues --- 0.22313 0.22449 0.22831 0.23632 0.23681 Eigenvalues --- 0.24143 0.24585 0.24872 0.25729 0.26079 Eigenvalues --- 0.26724 0.27344 0.28245 0.28452 0.29935 Eigenvalues --- 0.31060 0.31212 0.31553 0.32402 0.33074 Eigenvalues --- 0.33390 0.34031 0.34108 0.34427 0.34628 Eigenvalues --- 0.34709 0.34898 0.35163 0.35521 0.35599 Eigenvalues --- 0.35654 0.35721 0.35885 0.35942 0.36303 Eigenvalues --- 0.36694 0.37098 0.37647 0.37916 0.39145 Eigenvalues --- 0.40329 0.40606 0.41650 0.41908 0.42920 Eigenvalues --- 0.44862 0.45809 0.45948 0.46118 0.46845 Eigenvalues --- 0.47273 0.47924 0.48841 0.49358 0.49908 Eigenvalues --- 0.50433 0.51866 0.52536 0.54625 0.58991 Eigenvalues --- 0.60715 0.62058 1.23577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-1.02963672D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04091 -0.00090 0.07356 0.63483 0.25159 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00001 2.65189 R6 1.83957 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 -0.00001 1.85839 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 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-3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.577786D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925932 6.672871 2 9 0 -2.016728 10.808388 2.836425 3 9 0 2.401829 9.484262 -0.008831 4 8 0 1.073545 8.395170 4.459971 5 7 0 1.118803 11.162721 5.088455 6 7 0 2.141142 10.899682 5.933404 7 7 0 2.716628 12.529627 4.474719 8 7 0 -0.509357 7.358209 6.484852 9 7 0 3.786679 4.284879 11.984580 10 6 0 3.070473 11.743871 5.526151 11 6 0 1.482713 12.129607 4.227306 12 6 0 -0.105870 10.394587 5.141456 13 6 0 -0.065422 9.168560 4.188085 14 6 0 -1.363908 8.315540 4.368351 15 6 0 -1.368323 7.099399 3.430974 16 6 0 -1.496640 7.856801 5.797009 17 6 0 -2.208045 7.236915 8.038216 18 6 0 -0.889385 7.009059 7.764258 19 6 0 2.996919 4.748070 11.272902 20 6 0 0.111151 6.432786 8.681736 21 6 0 -0.107149 6.404058 10.064314 22 6 0 0.833380 5.849644 10.917484 23 6 0 2.017881 5.320620 10.392523 24 6 0 2.251803 5.352526 9.013696 25 6 0 1.302034 5.905751 8.169088 26 6 0 0.056818 9.654382 2.746425 27 6 0 1.182310 9.332434 1.990220 28 6 0 1.304644 9.809494 0.695279 29 6 0 0.340828 10.608777 0.103118 30 6 0 -0.787649 10.936458 0.846322 31 6 0 -0.908125 10.458273 2.139711 32 1 0 4.035994 11.799229 6.008437 33 1 0 0.825722 12.505582 3.456241 34 1 0 0.919310 7.960258 5.317104 35 1 0 -2.220490 8.950648 4.131632 36 1 0 -2.756241 7.023399 8.943592 37 1 0 -1.010049 6.833132 10.484820 38 1 0 0.659238 5.832745 11.987175 39 1 0 3.171015 4.943619 8.610121 40 1 0 1.477355 5.927318 7.100011 41 1 0 1.958699 8.715592 2.422252 42 1 0 0.471850 10.964798 -0.911439 43 1 0 -1.573588 11.558414 0.434867 44 1 0 -0.944845 11.045773 4.893650 45 1 0 -0.215946 10.058785 6.173023 46 1 0 -0.485729 6.482541 3.612134 47 1 0 -2.261930 6.493589 3.598108 48 1 0 -1.360946 7.421099 2.387160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652292 4.243737 4.787552 0.000000 5 N 5.466618 3.876692 5.517763 2.838376 0.000000 6 N 5.978018 5.185315 6.114043 3.095698 1.352148 7 N 7.655820 5.296351 5.429141 4.449008 2.190468 8 N 2.553427 5.242797 7.427181 2.771463 4.367509 9 N 9.349800 12.646123 13.145086 8.993071 10.098456 10 C 7.255502 5.830040 6.015725 4.042061 2.082866 11 C 6.608524 3.990771 5.078138 3.763983 1.344945 12 C 4.094858 3.022545 5.800233 2.419320 1.446604 13 C 4.035064 2.885068 4.878638 1.403317 2.487918 14 C 2.848247 2.997876 5.891215 2.440474 3.845627 15 C 3.718683 3.811891 5.633283 2.949674 5.044167 16 C 1.734157 4.212768 7.180144 2.946755 4.274541 17 C 1.718465 6.312737 9.542352 4.991416 5.931354 18 C 2.540033 6.323713 8.796569 4.085671 5.333446 19 C 8.192885 11.534221 12.250026 7.963462 9.106176 20 C 3.986613 7.605355 9.491295 4.753994 6.024892 21 C 4.705206 8.676808 10.828245 6.063599 6.993354 22 C 6.079424 9.900291 11.621310 6.945276 7.892264 23 C 6.761654 10.172918 11.210329 6.748318 7.941764 24 C 6.292602 9.281458 9.924704 5.601999 7.102786 25 C 4.975587 7.967894 8.994090 4.472915 6.095868 26 C 5.262923 2.374746 3.622078 2.357030 2.981276 27 C 6.428712 3.623306 2.346590 2.643854 3.599034 28 C 7.598586 4.076003 1.343638 4.028228 4.600625 29 C 7.839992 3.615090 2.350488 4.941568 5.075991 30 C 6.918819 2.342551 3.607344 4.793813 4.656334 31 C 5.594983 1.355356 4.064570 3.683343 3.646886 32 H 8.051909 6.904989 6.651097 4.770898 3.124342 33 H 6.774444 3.368110 4.859960 4.238440 2.133845 34 H 4.139536 4.783924 5.734635 0.973455 3.216807 35 H 2.846542 2.273824 6.228483 3.356639 4.118210 36 H 2.454834 7.222916 10.621083 6.054079 6.856532 37 H 4.433097 8.678364 11.348397 6.563546 7.238653 38 H 6.778868 10.754257 12.659951 7.962191 8.729959 39 H 7.115260 9.728502 9.772176 5.791056 7.435788 40 H 4.914255 7.362855 8.002634 3.636368 5.619997 41 H 6.572548 4.511691 2.587930 2.244653 3.715173 42 H 8.874293 4.501552 2.594515 5.984737 6.037918 43 H 7.356551 2.554680 4.505875 5.763235 5.390865 44 H 4.133873 2.331836 6.137822 3.359713 2.076119 45 H 3.536108 3.864920 6.737814 2.713844 2.043652 46 H 4.210901 4.653884 5.519031 2.609275 5.163152 47 H 3.469644 4.388368 6.610959 3.934999 5.954098 48 H 4.613213 3.479312 4.914864 3.342470 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457720 6.418035 0.000000 9 N 9.114831 11.203521 7.625502 0.000000 10 C 1.319911 1.359459 5.741804 9.892462 0.000000 11 C 2.203863 1.320521 5.641905 11.270462 2.087289 12 C 2.435439 3.601309 3.344713 9.965381 3.472422 13 C 3.303309 4.372498 2.957969 9.973682 4.272761 14 C 4.627370 5.866909 2.475139 10.039009 5.723433 15 C 5.746360 6.874853 3.182919 10.375921 6.757499 16 C 4.744596 6.429260 1.302479 8.885838 6.003432 17 C 6.063129 8.060007 2.305037 7.760478 7.381455 18 C 5.260520 7.368925 1.379568 6.862787 6.565671 19 C 8.190539 10.336657 6.483226 1.159634 9.053827 20 C 5.623821 7.852323 2.463278 5.388115 6.850031 21 C 6.506141 8.760130 3.726222 4.831174 7.694531 22 C 7.214858 9.469847 4.871030 3.508441 8.295358 23 C 7.143169 9.352990 5.080215 2.595391 8.126971 24 C 6.345974 8.504654 4.247567 3.510251 7.326833 25 C 5.535498 7.715256 2.868349 4.833080 6.648018 26 C 4.006497 4.281194 4.423663 11.317550 4.601626 27 C 4.350209 4.330001 5.192400 11.495554 4.677926 28 C 5.415366 4.865900 6.543588 12.811330 5.495206 29 C 6.108845 5.333384 7.212179 13.893693 6.176463 30 C 5.870057 5.289935 6.683886 13.756045 6.118646 31 C 4.887226 4.783472 5.352538 12.532893 5.380519 32 H 2.098875 2.150930 6.372585 9.604264 1.080692 33 H 3.231962 2.147883 6.119671 12.209823 3.147005 34 H 3.242362 4.981876 1.940924 8.135444 4.357399 35 H 5.105776 6.107530 3.316848 10.932715 6.143376 36 H 6.933337 8.957771 3.347535 7.717311 8.240895 37 H 6.868932 9.080720 4.065236 5.634844 8.084207 38 H 8.032312 10.272199 5.828226 3.489524 9.082967 39 H 6.610608 8.651909 4.887960 3.492843 7.467557 40 H 5.150339 7.212381 2.524460 5.647086 6.232764 41 H 4.139049 4.397038 4.943532 10.696300 4.476685 42 H 7.045754 6.041392 8.287061 14.896869 6.985869 43 H 6.668362 5.972404 7.441547 14.663991 6.893683 44 H 3.259716 3.972872 4.039765 10.880179 4.124340 45 H 2.514038 4.193958 2.734308 9.117740 3.749467 46 H 5.639138 6.896839 3.003309 9.653033 6.632618 47 H 6.652391 7.873261 3.486025 10.573409 7.727699 48 H 6.077911 6.861601 4.185718 11.333330 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341566 1.553608 0.000000 14 C 4.761329 2.550057 1.564034 0.000000 15 C 5.836569 3.921454 2.559725 1.535478 0.000000 16 C 5.440347 2.967212 2.521454 1.506361 2.487618 17 C 7.216867 4.772971 4.810987 3.917130 4.685160 18 C 6.660096 4.353709 4.258094 3.669366 4.360607 19 C 10.316023 8.894104 8.894565 8.911592 9.277926 20 C 7.360496 5.317570 5.263890 4.932125 5.495791 21 C 8.329480 6.337102 6.494172 6.138176 6.787876 22 C 9.198806 7.409534 7.556973 7.334838 7.902987 23 C 9.201011 7.604548 7.592221 7.529720 7.943147 24 C 8.332458 6.780505 6.574052 6.590300 6.879220 25 C 7.369306 5.594498 5.325809 5.230672 5.568243 26 C 3.217596 2.512080 1.526221 2.538032 3.004592 27 C 3.594297 3.566212 2.532647 3.629436 3.683470 28 C 4.229639 4.701103 3.806254 4.779595 4.687578 29 C 4.541558 5.062635 4.350428 5.133934 5.129479 30 C 4.243725 4.382536 3.848956 4.427864 4.662685 31 C 3.587132 3.107755 2.563074 3.125041 3.627834 32 H 3.130627 4.458667 5.201511 6.632112 7.611725 33 H 1.080525 2.857291 3.530645 4.814861 5.834492 34 H 4.346096 2.647226 1.924675 2.497887 3.087366 35 H 4.881459 2.752512 2.166792 1.092305 2.155048 36 H 8.141587 5.731109 5.870014 4.953892 5.685160 37 H 8.568721 6.484831 6.781991 6.303486 7.067956 38 H 10.027171 8.261941 8.513436 8.264616 8.883918 39 H 8.584745 7.244492 6.919469 7.065974 7.216408 40 H 6.835266 5.128259 4.622242 4.608508 4.788893 41 H 3.891052 3.804674 2.724044 3.871313 3.833885 42 H 5.365196 6.107082 5.433258 6.185852 6.097877 43 H 4.904062 5.065636 4.698150 5.102205 5.376021 44 H 2.740757 1.090564 2.189780 2.811712 4.229967 45 H 3.310522 1.090417 2.180628 2.759269 4.195804 46 H 6.011868 4.217491 2.779042 2.168628 1.091927 47 H 6.795803 4.716811 3.511152 2.172377 1.092462 48 H 5.800222 4.242993 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735741 6.614317 5.703158 0.000000 20 C 3.596452 2.537600 1.474764 4.228483 0.000000 21 C 4.717101 3.035208 2.503633 3.719976 1.400001 22 C 5.973017 4.411912 3.775578 2.453710 2.420792 23 C 6.316868 5.203210 4.267410 1.435757 2.792727 24 C 5.537987 4.938900 3.764606 2.454501 2.420651 25 C 4.155230 3.756299 2.486663 3.721091 1.399563 26 C 3.866600 6.243141 5.750798 10.267273 6.753485 27 C 4.883227 7.243202 6.559688 10.510822 7.371006 28 C 6.139043 8.536737 7.913701 11.847696 8.752719 29 C 6.585595 8.990662 8.553623 12.890569 9.543812 30 C 5.873351 8.211424 7.955668 12.701680 9.082105 31 C 4.526570 6.845386 6.597951 11.457354 7.748649 32 H 6.796873 7.995169 7.091402 8.860762 7.165866 33 H 5.699450 7.612956 7.191131 11.224673 8.043337 34 H 2.465325 4.208091 3.188216 7.078569 3.782465 35 H 2.119891 4.265963 4.328693 9.791872 5.699090 36 H 3.490292 1.079728 2.208209 6.610722 2.939273 37 H 4.822887 2.753926 2.728913 4.585232 2.160666 38 H 6.860232 5.078118 4.649191 2.674221 3.403877 39 H 6.179582 5.875421 4.633398 2.675622 3.403751 40 H 3.776953 4.022120 2.685674 4.594857 2.150318 41 H 4.905699 7.147538 6.289743 9.754647 6.914173 42 H 7.651005 10.058593 9.631644 13.909776 10.615944 43 H 6.516166 8.768626 8.653597 13.591663 9.855012 44 H 3.360071 5.098173 4.953638 9.792519 6.061714 45 H 2.574937 3.925603 3.505193 8.033365 4.421369 46 H 2.772042 4.808915 4.204795 8.592124 5.104862 47 H 2.697996 4.502222 4.416605 9.465981 5.610570 48 H 3.440250 5.717161 5.413440 10.251462 6.539535 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788631 2.408002 1.386175 0.000000 26 C 8.008932 9.046838 9.005002 7.912181 6.708806 27 C 8.684992 9.588932 9.348343 8.143261 7.066463 28 C 10.068216 10.972509 10.709585 9.484605 8.431906 29 C 10.821542 11.825500 11.689694 10.520381 9.386280 30 C 10.294519 11.398759 11.425348 10.350100 9.126757 31 C 8.937425 10.065863 10.152137 9.127183 7.871700 32 H 7.919826 8.351828 8.078697 7.333137 6.846607 33 H 9.042427 9.998586 10.057680 9.169800 8.123766 34 H 5.100136 5.985510 5.825325 4.715994 3.535717 35 H 6.793236 8.061645 8.386873 7.535412 6.162842 36 H 2.942327 4.261375 5.271725 5.279889 4.280021 37 H 1.084508 2.133700 3.385937 3.872477 3.401231 38 H 2.147357 1.083905 2.156640 3.407118 3.872506 39 H 3.872199 3.407249 2.156109 1.083988 2.147859 40 H 3.394853 3.872187 3.391294 2.142976 1.083572 41 H 8.246941 9.035982 8.663403 7.405624 6.430595 42 H 11.899696 12.892592 12.728963 11.540111 10.427807 43 H 11.020167 12.176567 12.286725 11.258018 10.001999 44 H 6.998787 8.151590 8.473058 7.720518 6.495906 45 H 5.339571 6.428675 6.726393 6.025619 4.851416 46 H 6.463754 7.450419 7.320642 6.160186 4.928957 47 H 6.816372 7.973009 8.115215 7.141737 5.825913 48 H 7.845067 8.947120 8.939480 7.825722 6.543580 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786061 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574490 5.511321 6.296743 7.067123 7.117538 33 H 3.037170 3.513580 3.888595 3.882838 3.446273 34 H 3.197239 3.608350 4.992937 5.876644 5.635545 35 H 2.756840 4.038620 4.997269 5.053579 4.097528 36 H 7.296592 8.318245 9.606653 10.029993 9.206148 37 H 8.305445 9.122016 10.490550 11.129245 10.477948 38 H 10.017948 10.604741 11.989078 12.811818 12.339367 39 H 8.140789 8.187779 9.476539 10.605332 10.576470 40 H 5.904460 6.147506 7.491443 8.494956 8.326486 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377980 2.162604 1.083431 44 H 2.747703 3.986254 4.920864 4.979269 4.051854 45 H 3.461144 4.469737 5.690344 6.120150 5.428711 46 H 3.332324 3.678974 4.773059 5.479253 5.251500 47 H 4.011554 4.744169 5.669399 5.993670 5.430001 48 H 2.669583 3.206075 3.958821 4.274830 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419464 0.000000 33 H 2.988470 4.161548 0.000000 34 H 4.435699 4.992930 4.912387 0.000000 35 H 2.821876 7.126037 4.730023 3.499223 0.000000 36 H 7.842620 8.806710 8.543759 5.247742 5.211169 37 H 9.099059 8.376315 9.216706 5.630109 6.805295 38 H 10.992029 9.096522 10.831958 7.005983 8.928814 39 H 9.429581 7.383518 9.447019 5.001425 8.073504 40 H 7.129141 6.497500 7.548195 2.760982 5.623688 41 H 3.366816 5.165723 4.088618 3.167180 4.521377 42 H 3.386801 7.828416 4.644984 6.929808 6.061193 43 H 2.135332 7.911389 3.972722 6.557248 4.570010 44 H 2.816146 5.159380 2.707785 3.629709 2.568557 45 H 4.111728 4.597306 3.801683 2.534801 3.068133 46 H 4.260622 7.379392 6.166136 2.657952 3.061181 47 H 4.436038 8.580405 6.760014 3.902096 2.514658 48 H 3.080699 7.836366 5.637058 3.751644 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727214 2.458529 0.000000 39 H 6.290393 4.956415 4.301635 0.000000 40 H 4.745895 4.297046 4.956070 2.473171 0.000000 41 H 8.223263 8.795574 10.074084 7.347599 5.466955 42 H 11.094000 12.212347 13.883348 11.584481 9.516859 43 H 9.714084 11.119686 13.085283 11.536964 9.243465 44 H 5.988546 7.000841 8.948008 8.245529 6.077308 45 H 4.831431 5.443072 7.240838 6.601203 4.560219 46 H 5.819983 6.901568 8.477884 6.381217 4.040701 47 H 5.394371 7.007803 8.907659 7.552455 5.154246 48 H 6.715043 8.126557 9.938023 8.087139 5.700728 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468571 5.976006 4.531982 0.000000 45 H 4.538891 7.175202 6.084284 1.772635 0.000000 46 H 3.518176 6.439744 6.086292 4.761949 4.406865 47 H 4.912601 6.913847 6.011020 4.912791 4.850450 48 H 3.563283 5.176650 4.579742 4.426498 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5505115032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080583419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000023 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3522 705. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2585 2498. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000428 0.000001486 0.000000456 2 9 -0.000000111 0.000001706 0.000001044 3 9 -0.000001283 0.000000350 -0.000000124 4 8 -0.000000780 0.000000294 0.000000022 5 7 0.000001333 -0.000000786 0.000000266 6 7 0.000001035 -0.000000993 -0.000000138 7 7 0.000000802 -0.000001270 -0.000000091 8 7 -0.000000378 0.000000026 0.000000473 9 7 -0.000000645 -0.000002956 -0.000001843 10 6 0.000000997 -0.000001185 0.000000236 11 6 0.000001472 0.000000350 0.000000527 12 6 0.000001215 0.000000568 0.000000324 13 6 0.000000796 0.000000306 0.000000608 14 6 -0.000000700 0.000000628 0.000000218 15 6 -0.000000949 0.000001070 0.000000192 16 6 -0.000000184 0.000000459 0.000000289 17 6 0.000000076 0.000000611 0.000000605 18 6 0.000000230 0.000000355 -0.000000635 19 6 0.000000105 -0.000001707 -0.000001884 20 6 -0.000000272 -0.000000759 -0.000000148 21 6 0.000000157 -0.000000452 -0.000000257 22 6 0.000000834 -0.000001909 -0.000000990 23 6 -0.000000267 -0.000001870 -0.000000626 24 6 -0.000000672 -0.000001059 -0.000000709 25 6 -0.000000177 -0.000001572 -0.000000534 26 6 -0.000000287 0.000000669 -0.000000060 27 6 -0.000000455 0.000000226 -0.000000027 28 6 0.000000093 0.000000321 -0.000000177 29 6 -0.000000733 0.000001165 0.000000402 30 6 -0.000000198 0.000001325 0.000000591 31 6 0.000000496 0.000001535 0.000000792 32 1 0.000001468 -0.000001701 -0.000000249 33 1 0.000001308 0.000000013 0.000000516 34 1 0.000000149 -0.000000295 -0.000000389 35 1 -0.000000365 0.000001472 0.000000657 36 1 0.000000342 0.000000466 0.000000464 37 1 0.000000354 -0.000000355 -0.000000209 38 1 0.000000489 -0.000001511 -0.000000653 39 1 -0.000000906 -0.000001806 -0.000001257 40 1 -0.000000810 -0.000000607 -0.000000963 41 1 -0.000000585 0.000000035 -0.000000239 42 1 -0.000000421 0.000001191 0.000000484 43 1 0.000000004 0.000001824 0.000001096 44 1 0.000000932 0.000000675 0.000000706 45 1 0.000000770 -0.000000064 0.000000885 46 1 -0.000001307 0.000000794 -0.000000178 47 1 -0.000001336 0.000001547 0.000000341 48 1 -0.000001208 0.000001390 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 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 0.000001030 RMS 0.000000220 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -1.18D-10 DEPred=-1.58D-10 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00026 0.00254 0.00319 0.00481 0.00727 Eigenvalues --- 0.00764 0.00931 0.01098 0.01259 0.01536 Eigenvalues --- 0.01667 0.01696 0.01808 0.01885 0.01916 Eigenvalues --- 0.01974 0.02039 0.02097 0.02133 0.02163 Eigenvalues --- 0.02201 0.02223 0.02256 0.02274 0.02409 Eigenvalues --- 0.02422 0.02498 0.02707 0.02764 0.02926 Eigenvalues --- 0.03036 0.03351 0.04062 0.04439 0.04559 Eigenvalues --- 0.04953 0.05277 0.05336 0.05385 0.05442 Eigenvalues --- 0.05590 0.06257 0.06354 0.06593 0.07203 Eigenvalues --- 0.07453 0.08175 0.08515 0.08859 0.09534 Eigenvalues --- 0.11228 0.12766 0.13249 0.13656 0.14112 Eigenvalues --- 0.14326 0.14646 0.14999 0.15454 0.15507 Eigenvalues --- 0.15634 0.15747 0.15813 0.16286 0.16520 Eigenvalues --- 0.17140 0.17818 0.18584 0.19596 0.20217 Eigenvalues --- 0.20616 0.21190 0.21857 0.22157 0.22263 Eigenvalues --- 0.22503 0.22802 0.22901 0.23504 0.23745 Eigenvalues --- 0.24437 0.24824 0.24996 0.25762 0.26663 Eigenvalues --- 0.27472 0.27741 0.28210 0.29960 0.30585 Eigenvalues --- 0.31135 0.31493 0.32643 0.33422 0.33660 Eigenvalues --- 0.33967 0.34154 0.34445 0.34685 0.34774 Eigenvalues --- 0.34913 0.35106 0.35464 0.35571 0.35645 Eigenvalues --- 0.35694 0.35803 0.35950 0.36069 0.36459 Eigenvalues --- 0.36805 0.36983 0.38352 0.39120 0.39495 Eigenvalues --- 0.41042 0.41082 0.42086 0.42859 0.43531 Eigenvalues --- 0.45010 0.45738 0.45897 0.46021 0.47197 Eigenvalues --- 0.48182 0.48789 0.49197 0.49621 0.50876 Eigenvalues --- 0.51339 0.52783 0.53143 0.54773 0.58967 Eigenvalues --- 0.60942 0.65357 1.24600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-2.52815520D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11541 0.06181 -0.26262 0.05795 1.02745 Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.482053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925948 6.672868 2 9 0 -2.016730 10.808384 2.836433 3 9 0 2.401841 9.484304 -0.008818 4 8 0 1.073540 8.395157 4.459968 5 7 0 1.118815 11.162699 5.088454 6 7 0 2.141147 10.899670 5.933415 7 7 0 2.716639 12.529611 4.474726 8 7 0 -0.509372 7.358190 6.484842 9 7 0 3.786715 4.284941 11.984555 10 6 0 3.070477 11.743863 5.526167 11 6 0 1.482728 12.129584 4.227303 12 6 0 -0.105862 10.394574 5.141459 13 6 0 -0.065425 9.168550 4.188087 14 6 0 -1.363913 8.315536 4.368346 15 6 0 -1.368316 7.099392 3.430975 16 6 0 -1.496649 7.856799 5.797002 17 6 0 -2.208058 7.236917 8.038211 18 6 0 -0.889402 7.009046 7.764250 19 6 0 2.996942 4.748117 11.272882 20 6 0 0.111130 6.432769 8.681729 21 6 0 -0.107155 6.404069 10.064310 22 6 0 0.833389 5.849679 10.917479 23 6 0 2.017883 5.320644 10.392512 24 6 0 2.251782 5.352511 9.013683 25 6 0 1.302001 5.905717 8.169075 26 6 0 0.056819 9.654385 2.746432 27 6 0 1.182314 9.332447 1.990231 28 6 0 1.304648 9.809514 0.695288 29 6 0 0.340825 10.608791 0.103130 30 6 0 -0.787656 10.936462 0.846336 31 6 0 -0.908126 10.458276 2.139721 32 1 0 4.035991 11.799232 6.008466 33 1 0 0.825750 12.505546 3.456225 34 1 0 0.919312 7.960239 5.317098 35 1 0 -2.220497 8.950640 4.131625 36 1 0 -2.756244 7.023402 8.943592 37 1 0 -1.010052 6.833156 10.484813 38 1 0 0.659268 5.832810 11.987175 39 1 0 3.170989 4.943593 8.610106 40 1 0 1.477305 5.927266 7.099993 41 1 0 1.958708 8.715610 2.422264 42 1 0 0.471847 10.964815 -0.911427 43 1 0 -1.573601 11.558409 0.434883 44 1 0 -0.944836 11.045761 4.893652 45 1 0 -0.215940 10.058772 6.173029 46 1 0 -0.485706 6.482558 3.612133 47 1 0 -2.261909 6.493564 3.598119 48 1 0 -1.360953 7.421090 2.387161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896668 0.000000 3 F 8.727222 5.419633 0.000000 4 O 4.652290 4.243737 4.787554 0.000000 5 N 5.466608 3.876697 5.517730 2.838368 0.000000 6 N 5.978011 5.185323 6.114029 3.095710 1.352148 7 N 7.655811 5.296358 5.429102 4.449011 2.190469 8 N 2.553427 5.242791 7.427190 2.771467 4.367514 9 N 9.349801 12.646083 13.145046 8.993031 10.098388 10 C 7.255494 5.830049 6.015708 4.042075 2.082866 11 C 6.608513 3.990776 5.078090 3.763975 1.344946 12 C 4.094847 3.022549 5.800217 2.419315 1.446603 13 C 4.035055 2.885068 4.878639 1.403316 2.487914 14 C 2.848246 2.997869 5.891222 2.440474 3.845625 15 C 3.718689 3.811895 5.633300 2.949660 5.044157 16 C 1.734157 4.212755 7.180150 2.946755 4.274537 17 C 1.718467 6.312723 9.542358 4.991416 5.931350 18 C 2.540033 6.323703 8.796577 4.085673 5.333446 19 C 8.192886 11.534185 12.249995 7.963428 9.106117 20 C 3.986613 7.605345 9.491302 4.753995 6.024889 21 C 4.705209 8.676790 10.828242 6.063591 6.993333 22 C 6.079428 9.900265 11.621295 6.945256 7.892223 23 C 6.761654 10.172892 11.210315 6.748296 7.941722 24 C 6.292599 9.281441 9.924704 5.601988 7.102768 25 C 4.975582 7.967885 8.994102 4.472917 6.095871 26 C 5.262914 2.374746 3.622080 2.357028 2.981260 27 C 6.428708 3.623305 2.346594 2.643850 3.599006 28 C 7.598582 4.076003 1.343637 4.028229 4.600603 29 C 7.839978 3.615086 2.350488 4.941567 5.075977 30 C 6.918798 2.342544 3.607346 4.793810 4.656327 31 C 5.594968 1.355355 4.064569 3.683342 3.646879 32 H 8.051903 6.904998 6.651093 4.770921 3.124341 33 H 6.774433 3.368114 4.859885 4.238419 2.133846 34 H 4.139544 4.783928 5.734636 0.973454 3.216804 35 H 2.846535 2.273820 6.228489 3.356643 4.118220 36 H 2.454842 7.222905 10.621089 6.054077 6.856526 37 H 4.433093 8.678338 11.348387 6.563532 7.238625 38 H 6.778875 10.754226 12.659929 7.962166 8.729905 39 H 7.115258 9.728489 9.772180 5.791048 7.435773 40 H 4.914242 7.362849 8.002655 3.636379 5.620015 41 H 6.572549 4.511691 2.587937 2.244649 3.715136 42 H 8.874281 4.501549 2.594512 5.984735 6.037906 43 H 7.356522 2.554671 4.505877 5.763231 5.390864 44 H 4.133856 2.331834 6.137801 3.359706 2.076121 45 H 3.536098 3.864923 6.737805 2.713844 2.043655 46 H 4.210916 4.653871 5.519030 2.609235 5.163113 47 H 3.469654 4.388388 6.610982 3.934979 5.954092 48 H 4.613211 3.479318 4.914895 3.342467 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457736 6.418046 0.000000 9 N 9.114759 11.203445 7.625488 0.000000 10 C 1.319911 1.359460 5.741821 9.892385 0.000000 11 C 2.203864 1.320521 5.641910 11.270391 2.087289 12 C 2.435439 3.601309 3.344716 9.965326 3.472422 13 C 3.303318 4.372502 2.957968 9.973641 4.272772 14 C 4.627379 5.866912 2.475138 10.038989 5.723443 15 C 5.746360 6.874849 3.182902 10.375895 6.757501 16 C 4.744601 6.429260 1.302479 8.885827 6.003437 17 C 6.063127 8.060005 2.305037 7.760483 7.381454 18 C 5.260526 7.368930 1.379568 6.862783 6.565679 19 C 8.190477 10.336593 6.483213 1.159634 9.053762 20 C 5.623825 7.852326 2.463278 5.388112 6.850038 21 C 6.506120 8.760110 3.726220 4.831176 7.694510 22 C 7.214814 9.469804 4.871025 3.508445 8.295313 23 C 7.143128 9.352949 5.080206 2.595390 8.126931 24 C 6.345964 8.504644 4.247558 3.510243 7.326827 25 C 5.535514 7.715270 2.868343 4.833074 6.648039 26 C 4.006497 4.281187 4.423663 11.317507 4.601628 27 C 4.350201 4.329980 5.192401 11.495509 4.677920 28 C 5.415362 4.865880 6.543592 12.811288 5.495202 29 C 6.108845 5.333375 7.212176 13.893649 6.176465 30 C 5.870061 5.289936 6.683878 13.756000 6.118653 31 C 4.887229 4.783471 5.352534 12.532851 5.380524 32 H 2.098875 2.150930 6.372607 9.604184 1.080691 33 H 3.231962 2.147879 6.119669 12.209753 3.147003 34 H 3.242373 4.981880 1.940934 8.135404 4.357411 35 H 5.105792 6.107542 3.316848 10.932697 6.143391 36 H 6.933330 8.957765 3.347532 7.717315 8.240887 37 H 6.868902 9.080692 4.065231 5.634856 8.084177 38 H 8.032251 10.272137 5.828221 3.489532 9.082901 39 H 6.610606 8.651905 4.887952 3.492827 7.467560 40 H 5.150379 7.212415 2.524449 5.647083 6.232810 41 H 4.139032 4.397006 4.943536 10.696253 4.476669 42 H 7.045755 6.041384 8.287058 14.896825 6.985873 43 H 6.668369 5.972413 7.441535 14.663944 6.893695 44 H 3.259715 3.972872 4.039764 10.880127 4.124338 45 H 2.514038 4.193960 2.734314 9.117686 3.749467 46 H 5.639113 6.896806 3.003290 9.653007 6.632594 47 H 6.652389 7.873261 3.485991 10.573371 7.727700 48 H 6.077922 6.861608 4.185706 11.333308 6.940987 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341562 1.553604 0.000000 14 C 4.761326 2.550058 1.564033 0.000000 15 C 5.836559 3.921449 2.559718 1.535477 0.000000 16 C 5.440343 2.967209 2.521448 1.506358 2.487612 17 C 7.216862 4.772965 4.810981 3.917130 4.685157 18 C 6.660097 4.353707 4.258090 3.669365 4.360595 19 C 10.315962 8.894055 8.894529 8.911574 9.277903 20 C 7.360495 5.317564 5.263885 4.932122 5.495776 21 C 8.329460 6.337081 6.494159 6.138172 6.787867 22 C 9.198766 7.409499 7.556950 7.334830 7.902976 23 C 9.200970 7.604512 7.592196 7.529708 7.943128 24 C 8.332441 6.780486 6.574037 6.590289 6.879195 25 C 7.369311 5.594495 5.325805 5.230666 5.568217 26 C 3.217577 2.512070 1.526221 2.538031 3.004596 27 C 3.594262 3.566196 2.532645 3.629438 3.683476 28 C 4.229606 4.701092 3.806255 4.779597 4.687588 29 C 4.541537 5.062626 4.350426 5.133928 5.129483 30 C 4.243716 4.382530 3.848952 4.427853 4.662685 31 C 3.587123 3.107751 2.563073 3.125036 3.627839 32 H 3.130626 4.458667 5.201526 6.632126 7.611733 33 H 1.080523 2.857293 3.530632 4.814850 5.834472 34 H 4.346093 2.647227 1.924678 2.497896 3.087355 35 H 4.881466 2.752525 2.166797 1.092305 2.155050 36 H 8.141582 5.731103 5.870008 4.953894 5.685161 37 H 8.568694 6.484804 6.781971 6.303477 7.067945 38 H 10.027116 8.261896 8.513407 8.264607 8.883911 39 H 8.584733 7.244477 6.919457 7.065965 7.216381 40 H 6.835285 5.128266 4.622244 4.608498 4.788855 41 H 3.891008 3.804654 2.724041 3.871319 3.833895 42 H 5.365177 6.107074 5.433256 6.185847 6.097881 43 H 4.904064 5.065632 4.698145 5.102189 5.376016 44 H 2.740759 1.090565 2.189773 2.811708 4.229962 45 H 3.310526 1.090420 2.180629 2.759274 4.195802 46 H 6.011827 4.217462 2.779013 2.168621 1.091927 47 H 6.795800 4.716812 3.511147 2.172378 1.092461 48 H 5.800220 4.242996 2.824065 2.173738 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226544 1.365955 0.000000 19 C 7.735730 6.614321 5.703154 0.000000 20 C 3.596451 2.537598 1.474763 4.228479 0.000000 21 C 4.717101 3.035211 2.503635 3.719978 1.400002 22 C 5.973014 4.411918 3.775579 2.453713 2.420792 23 C 6.316861 5.203212 4.267408 1.435756 2.792724 24 C 5.537980 4.938896 3.764601 2.454494 2.420648 25 C 4.155225 3.756293 2.486658 3.721086 1.399561 26 C 3.866595 6.243136 5.750795 10.267237 6.753481 27 C 4.883225 7.243199 6.559687 10.510784 7.371005 28 C 6.139043 8.536737 7.913703 11.847662 8.752721 29 C 6.585586 8.990653 8.553618 12.890532 9.543808 30 C 5.873337 8.211409 7.955657 12.701640 9.082095 31 C 4.526560 6.845375 6.597944 11.457317 7.748642 32 H 6.796882 7.995169 7.091414 8.860696 7.165877 33 H 5.699441 7.612952 7.191129 11.224612 8.043332 34 H 2.465335 4.208098 3.188223 7.078534 3.782467 35 H 2.119888 4.265960 4.328691 9.791855 5.699088 36 H 3.490295 1.079728 2.208202 6.610724 2.939262 37 H 4.822882 2.753925 2.728911 4.585241 2.160664 38 H 6.860229 5.078128 4.649194 2.674228 3.403877 39 H 6.179576 5.875418 4.633394 2.675608 3.403749 40 H 3.776942 4.022107 2.685663 4.594855 2.150315 41 H 4.905701 7.147540 6.289746 9.754608 6.914174 42 H 7.650997 10.058585 9.631639 13.909739 10.615940 43 H 6.516147 8.768605 8.653580 13.591622 9.854997 44 H 3.360062 5.098164 4.953632 9.792472 6.061707 45 H 2.574936 3.925596 3.505191 8.033316 4.421362 46 H 2.772038 4.808921 4.204787 8.592101 5.104850 47 H 2.697984 4.502210 4.416576 9.465944 5.610535 48 H 3.440243 5.717156 5.413430 10.251442 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398891 0.000000 25 C 2.413710 2.788631 2.408001 1.386175 0.000000 26 C 8.008919 9.046815 9.004978 7.912169 6.708804 27 C 8.684981 9.588909 9.348319 8.143250 7.066464 28 C 10.068208 10.972491 10.709566 9.484599 8.431911 29 C 10.821529 11.825477 11.689671 10.520370 9.386279 30 C 10.294500 11.398731 11.425320 10.350084 9.126750 31 C 8.937408 10.065837 10.152111 9.127168 7.871694 32 H 7.919805 8.351782 8.078659 7.333140 6.846638 33 H 9.042407 9.998547 10.057638 9.169777 8.123763 34 H 5.100130 5.985492 5.825302 4.715979 3.535715 35 H 6.793232 8.061638 8.386862 7.535403 6.162837 36 H 2.942322 4.261376 5.271722 5.279878 4.280007 37 H 1.084509 2.133706 3.385941 3.872478 3.401231 38 H 2.147358 1.083906 2.156640 3.407116 3.872507 39 H 3.872199 3.407247 2.156105 1.083988 2.147860 40 H 3.394854 3.872189 3.391297 2.142980 1.083573 41 H 8.246932 9.035960 8.663380 7.405614 6.430598 42 H 11.899683 12.892570 12.728941 11.540101 10.427806 43 H 11.020144 12.176536 12.286694 11.257998 10.001987 44 H 6.998766 8.151555 8.473024 7.720499 6.495901 45 H 5.339547 6.428636 6.726355 6.025600 4.851413 46 H 6.463749 7.450411 7.320625 6.160161 4.928931 47 H 6.816349 7.972985 8.115180 7.141690 5.825861 48 H 7.845060 8.947111 8.939466 7.825705 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405896 1.385437 0.000000 29 C 2.824641 2.428643 1.385081 0.000000 30 C 2.442790 2.786063 2.381295 1.390393 0.000000 31 C 1.394796 2.379029 2.720964 2.393791 1.384204 32 H 5.574499 5.511326 6.296750 7.067135 7.117550 33 H 3.037133 3.513522 3.888535 3.882792 3.446248 34 H 3.197241 3.608348 4.992938 5.876643 5.635544 35 H 2.756843 4.038623 4.997271 5.053573 4.097517 36 H 7.296587 8.318243 9.606653 10.029986 9.206135 37 H 8.305425 9.121998 10.490535 11.129224 10.477920 38 H 10.017919 10.604712 11.989053 12.811788 12.339333 39 H 8.140780 8.187772 9.476537 10.605326 10.576459 40 H 5.904464 6.147516 7.491456 8.494961 8.326484 41 H 2.145593 1.081632 2.146361 3.402949 3.867590 42 H 3.907609 3.404263 2.147047 1.083165 2.162610 43 H 3.409815 3.868991 3.377982 2.162605 1.083430 44 H 2.747688 3.986235 4.920847 4.979253 4.051841 45 H 3.461140 4.469727 5.690339 6.120145 5.428707 46 H 3.332306 3.678957 4.773048 5.479238 5.251483 47 H 4.011565 4.744179 5.669416 5.993685 5.430016 48 H 2.669599 3.206095 3.958842 4.274843 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419473 0.000000 33 H 2.988448 4.161545 0.000000 34 H 4.435701 4.992949 4.912374 0.000000 35 H 2.821873 7.126054 4.730026 3.499235 0.000000 36 H 7.842612 8.806700 8.543757 5.247745 5.211170 37 H 9.099035 8.376284 9.216682 5.630100 6.805286 38 H 10.991997 9.096451 10.831908 7.005961 8.928806 39 H 9.429570 7.383532 9.446998 5.001410 8.073496 40 H 7.129140 6.497561 7.548202 2.760988 5.623677 41 H 3.366817 5.165721 4.088556 3.167175 4.521384 42 H 3.386800 7.828428 4.644942 6.929807 6.061187 43 H 2.135327 7.911406 3.972714 6.557246 4.569993 44 H 2.816135 5.159376 2.707793 3.629710 2.568565 45 H 4.111727 4.597303 3.801690 2.534808 3.068149 46 H 4.260607 7.379375 6.166086 2.657918 3.061177 47 H 4.436056 8.580409 6.760007 3.902075 2.514670 48 H 3.080711 7.836388 5.637044 3.751642 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727222 2.458538 0.000000 39 H 6.290382 4.956417 4.301632 0.000000 40 H 4.745873 4.297043 4.956072 2.473179 0.000000 41 H 8.223263 8.795559 10.074055 7.347593 5.466970 42 H 11.093994 12.212326 13.883318 11.584476 9.516864 43 H 9.714065 11.119654 13.085245 11.536950 9.243458 44 H 5.988538 7.000812 8.947965 8.245514 6.077311 45 H 4.831421 5.443041 7.240789 6.601188 4.560229 46 H 5.819992 6.901564 8.477881 6.381188 4.040660 47 H 5.394366 7.007783 8.907644 7.552404 5.154177 48 H 6.715041 8.126546 9.938017 8.087121 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287561 0.000000 43 H 4.950596 2.519675 0.000000 44 H 4.468549 5.975992 4.531972 0.000000 45 H 4.538878 7.175199 6.084281 1.772637 0.000000 46 H 3.518163 6.439731 6.086272 4.761923 4.406843 47 H 4.912609 6.913863 6.011030 4.912797 4.850449 48 H 3.563308 5.176662 4.579741 4.426498 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729780 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5530138828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5105606396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000009 0.000008 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2210 1159. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000462 0.000000827 0.000001534 2 9 -0.000000751 0.000001767 0.000001914 3 9 -0.000001333 -0.000000311 -0.000000327 4 8 0.000000141 -0.000000385 -0.000000609 5 7 0.000001392 0.000000888 0.000000069 6 7 0.000001127 -0.000000326 -0.000000519 7 7 0.000000761 -0.000001790 0.000000912 8 7 0.000000153 0.000000755 0.000000279 9 7 -0.000000618 -0.000002874 -0.000001974 10 6 0.000000749 -0.000001144 -0.000000150 11 6 0.000002701 -0.000001077 0.000001690 12 6 -0.000000549 0.000000045 0.000002560 13 6 0.000001299 0.000001694 0.000000373 14 6 -0.000000409 0.000000187 0.000000874 15 6 -0.000000686 0.000001172 -0.000000560 16 6 -0.000000568 -0.000000467 0.000002090 17 6 -0.000000182 0.000001065 0.000000136 18 6 0.000000068 -0.000000092 -0.000000953 19 6 -0.000000216 -0.000001848 -0.000000644 20 6 -0.000001145 -0.000000110 0.000000602 21 6 0.000000057 0.000000340 -0.000001121 22 6 -0.000000312 -0.000001631 -0.000000173 23 6 -0.000000283 -0.000002352 -0.000000650 24 6 0.000000368 -0.000001215 -0.000002296 25 6 0.000000977 -0.000001302 -0.000001527 26 6 0.000000408 -0.000001130 -0.000000382 27 6 0.000000881 0.000000855 -0.000003129 28 6 -0.000001183 0.000000751 0.000003273 29 6 -0.000000286 0.000000997 0.000000097 30 6 0.000001776 0.000001711 -0.000002977 31 6 -0.000000736 0.000000609 0.000002785 32 1 0.000001801 -0.000001897 -0.000000318 33 1 0.000000000 0.000000656 -0.000000092 34 1 -0.000000732 -0.000000161 0.000000025 35 1 -0.000000049 0.000001930 0.000000306 36 1 -0.000000646 0.000000852 0.000000176 37 1 0.000001724 -0.000000982 0.000000069 38 1 0.000000378 -0.000001807 -0.000000989 39 1 -0.000001197 -0.000001689 -0.000001501 40 1 -0.000000460 -0.000000993 0.000000002 41 1 -0.000001353 0.000000461 -0.000000769 42 1 -0.000000829 0.000001192 0.000001048 43 1 -0.000000127 0.000002311 0.000000811 44 1 0.000001301 0.000001085 0.000001149 45 1 0.000001222 0.000000617 -0.000000905 46 1 -0.000001305 0.000000041 -0.000000403 47 1 -0.000001628 0.000001489 0.000000359 48 1 -0.000001241 0.000001289 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 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 0.000003531 RMS 0.000000564 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 1.77D-10 DEPred=-4.48D-11 R=-3.96D+00 Trust test=-3.96D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00229 0.00291 0.00374 0.00490 0.00668 Eigenvalues --- 0.00768 0.00873 0.00927 0.01082 0.01521 Eigenvalues --- 0.01606 0.01719 0.01810 0.01847 0.01932 Eigenvalues --- 0.02014 0.02038 0.02076 0.02118 0.02157 Eigenvalues --- 0.02195 0.02217 0.02250 0.02314 0.02367 Eigenvalues --- 0.02390 0.02476 0.02516 0.02671 0.03024 Eigenvalues --- 0.03120 0.03473 0.04085 0.04380 0.04539 Eigenvalues --- 0.04841 0.05132 0.05196 0.05371 0.05457 Eigenvalues --- 0.05582 0.06079 0.06333 0.06477 0.07200 Eigenvalues --- 0.07402 0.08324 0.08540 0.08702 0.10025 Eigenvalues --- 0.12186 0.12713 0.13220 0.14131 0.14271 Eigenvalues --- 0.14534 0.14618 0.14907 0.15466 0.15508 Eigenvalues --- 0.15651 0.15805 0.15823 0.16429 0.16691 Eigenvalues --- 0.17085 0.17861 0.18686 0.19369 0.19919 Eigenvalues --- 0.20546 0.21143 0.21782 0.22040 0.22296 Eigenvalues --- 0.22508 0.22571 0.22851 0.23384 0.23978 Eigenvalues --- 0.24545 0.24908 0.25392 0.26286 0.26686 Eigenvalues --- 0.27331 0.27750 0.28276 0.29603 0.30992 Eigenvalues --- 0.31499 0.31778 0.32122 0.32915 0.33539 Eigenvalues --- 0.34060 0.34104 0.34580 0.34685 0.34836 Eigenvalues --- 0.34959 0.35171 0.35498 0.35649 0.35690 Eigenvalues --- 0.35705 0.35944 0.36076 0.36189 0.36620 Eigenvalues --- 0.36771 0.37128 0.38345 0.38651 0.39631 Eigenvalues --- 0.40474 0.40986 0.42017 0.42913 0.43584 Eigenvalues --- 0.45423 0.45867 0.46064 0.46638 0.47277 Eigenvalues --- 0.48016 0.48737 0.49050 0.49801 0.50553 Eigenvalues --- 0.52089 0.52631 0.52817 0.55015 0.59226 Eigenvalues --- 0.61274 0.64529 1.25157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-1.79261416D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06076 0.23261 0.08124 0.37972 0.24566 Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00001 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06060 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00000 0.00000 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.01647 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00467 0.00000 -0.00001 0.00000 -0.00001 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13577 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00001 0.00000 0.00001 -3.10865 D102 0.02607 0.00000 0.00001 0.00000 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 -0.00001 0.00000 -0.00001 -0.02359 D106 3.10730 0.00000 -0.00001 0.00000 -0.00001 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13979 0.00000 0.00001 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00001 0.00000 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13457 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14123 0.00000 0.00000 0.00000 -0.00001 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.537123D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925960 6.672884 2 9 0 -2.016729 10.808388 2.836417 3 9 0 2.401835 9.484255 -0.008826 4 8 0 1.073547 8.395183 4.459980 5 7 0 1.118797 11.162726 5.088452 6 7 0 2.141126 10.899704 5.933418 7 7 0 2.716626 12.529626 4.474714 8 7 0 -0.509362 7.358210 6.484853 9 7 0 3.786674 4.284841 11.984558 10 6 0 3.070459 11.743888 5.526164 11 6 0 1.482714 12.129600 4.227293 12 6 0 -0.105876 10.394597 5.141454 13 6 0 -0.065423 9.168566 4.188088 14 6 0 -1.363908 8.315542 4.368354 15 6 0 -1.368312 7.099394 3.430987 16 6 0 -1.496644 7.856810 5.797014 17 6 0 -2.208043 7.236938 8.038227 18 6 0 -0.889387 7.009067 7.764262 19 6 0 2.996920 4.748050 11.272885 20 6 0 0.111149 6.432787 8.681737 21 6 0 -0.107148 6.404051 10.064315 22 6 0 0.833382 5.849629 10.917478 23 6 0 2.017883 5.320610 10.392512 24 6 0 2.251803 5.352526 9.013686 25 6 0 1.302031 5.905752 8.169083 26 6 0 0.056817 9.654381 2.746424 27 6 0 1.182312 9.332433 1.990224 28 6 0 1.304647 9.809486 0.695281 29 6 0 0.340829 10.608764 0.103114 30 6 0 -0.787650 10.936447 0.846315 31 6 0 -0.908125 10.458270 2.139707 32 1 0 4.035973 11.799258 6.008463 33 1 0 0.825735 12.505558 3.456210 34 1 0 0.919314 7.960268 5.317111 35 1 0 -2.220491 8.950647 4.131627 36 1 0 -2.756235 7.023429 8.943607 37 1 0 -1.010047 6.833124 10.484822 38 1 0 0.659243 5.832720 11.987169 39 1 0 3.171013 4.943621 8.610107 40 1 0 1.477348 5.927326 7.100005 41 1 0 1.958704 8.715600 2.422262 42 1 0 0.471853 10.964781 -0.911446 43 1 0 -1.573588 11.558400 0.434855 44 1 0 -0.944850 11.045783 4.893641 45 1 0 -0.215955 10.058799 6.173023 46 1 0 -0.485713 6.482545 3.612156 47 1 0 -2.261915 6.493580 3.598126 48 1 0 -1.360934 7.421086 2.387171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727222 5.419635 0.000000 4 O 4.652293 4.243738 4.787552 0.000000 5 N 5.466604 3.876692 5.517762 2.838366 0.000000 6 N 5.978000 5.185316 6.114060 3.095702 1.352148 7 N 7.655806 5.296350 5.429134 4.448994 2.190467 8 N 2.553428 5.242801 7.427180 2.771466 4.367515 9 N 9.349802 12.646130 13.145073 8.993066 10.098472 10 C 7.255484 5.830041 6.015739 4.042059 2.082865 11 C 6.608512 3.990769 5.078123 3.763966 1.344945 12 C 4.094847 3.022544 5.800234 2.419318 1.446602 13 C 4.035062 2.885069 4.878638 1.403317 2.487913 14 C 2.848251 2.997880 5.891215 2.440476 3.845624 15 C 3.718695 3.811901 5.633283 2.949672 5.044162 16 C 1.734158 4.212770 7.180146 2.946758 4.274538 17 C 1.718466 6.312739 9.542352 4.991414 5.931345 18 C 2.540034 6.323716 8.796567 4.085671 5.333446 19 C 8.192888 11.534225 12.250011 7.963455 9.106186 20 C 3.986615 7.605360 9.491290 4.753992 6.024897 21 C 4.705209 8.676818 10.828242 6.063598 6.993364 22 C 6.079428 9.900301 11.621302 6.945272 7.892275 23 C 6.761657 10.172923 11.210317 6.748312 7.941771 24 C 6.292604 9.281456 9.924687 5.601990 7.102787 25 C 4.975590 7.967893 8.994078 4.472909 6.095871 26 C 5.262922 2.374747 3.622078 2.357031 2.981276 27 C 6.428713 3.623306 2.346590 2.643853 3.599031 28 C 7.598587 4.076004 1.343638 4.028227 4.600625 29 C 7.839992 3.615090 2.350489 4.941569 5.075993 30 C 6.918818 2.342550 3.607345 4.793814 4.656337 31 C 5.594982 1.355356 4.064571 3.683343 3.646886 32 H 8.051890 6.904991 6.651121 4.770901 3.124341 33 H 6.774435 3.368105 4.859922 4.238413 2.133845 34 H 4.139541 4.783929 5.734633 0.973454 3.216803 35 H 2.846546 2.273827 6.228482 3.356641 4.118210 36 H 2.454836 7.222918 10.621083 6.054077 6.856521 37 H 4.433097 8.678376 11.348395 6.563544 7.238663 38 H 6.778872 10.754271 12.659946 7.962189 8.729975 39 H 7.115262 9.728497 9.772155 5.791045 7.435786 40 H 4.914254 7.362847 8.002618 3.636359 5.619993 41 H 6.572549 4.511690 2.587931 2.244652 3.715164 42 H 8.874294 4.501553 2.594515 5.984737 6.037921 43 H 7.356550 2.554680 4.505876 5.763236 5.390868 44 H 4.133865 2.331834 6.137822 3.359712 2.076119 45 H 3.536093 3.864920 6.737817 2.713844 2.043652 46 H 4.210911 4.653890 5.519031 2.609268 5.163139 47 H 3.469657 4.388380 6.610961 3.934996 5.954092 48 H 4.613223 3.479325 4.914865 3.342469 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418038 0.000000 9 N 9.114853 11.203537 7.625501 0.000000 10 C 1.319910 1.359459 5.741810 9.892482 0.000000 11 C 2.203863 1.320521 5.641907 11.270477 2.087289 12 C 2.435438 3.601307 3.344722 9.965397 3.472420 13 C 3.303313 4.372491 2.957972 9.973683 4.272762 14 C 4.627373 5.866905 2.475137 10.039004 5.723434 15 C 5.746362 6.874846 3.182904 10.375893 6.757498 16 C 4.744595 6.429256 1.302478 8.885837 6.003429 17 C 6.063114 8.059996 2.305037 7.760479 7.381440 18 C 5.260518 7.368923 1.379567 6.862787 6.565668 19 C 8.190552 10.336664 6.483224 1.159634 9.053837 20 C 5.623826 7.852325 2.463278 5.388115 6.850033 21 C 6.506146 8.760137 3.726223 4.831173 7.694534 22 C 7.214867 9.469856 4.871031 3.508440 8.295365 23 C 7.143179 9.352994 5.080214 2.595390 8.126977 24 C 6.345982 8.504651 4.247563 3.510251 7.326836 25 C 5.535507 7.715254 2.868346 4.833079 6.648022 26 C 4.006508 4.281192 4.423665 11.317549 4.601634 27 C 4.350223 4.329994 5.192399 11.495547 4.677936 28 C 5.415381 4.865897 6.543587 12.811320 5.495219 29 C 6.108859 5.333386 7.212179 13.893688 6.176477 30 C 5.870068 5.289938 6.683887 13.756045 6.118657 31 C 4.887232 4.783471 5.352540 12.532895 5.380524 32 H 2.098875 2.150930 6.372592 9.604287 1.080692 33 H 3.231962 2.147882 6.119670 12.209834 3.147004 34 H 3.242367 4.981867 1.940931 8.135438 4.357397 35 H 5.105779 6.107530 3.316850 10.932717 6.143377 36 H 6.933318 8.957758 3.347534 7.717312 8.240875 37 H 6.868933 9.080728 4.065237 5.634846 8.084208 38 H 8.032323 10.272213 5.828228 3.489522 9.082977 39 H 6.610618 8.651903 4.887955 3.492842 7.467560 40 H 5.150347 7.212373 2.524452 5.647088 6.232766 41 H 4.139058 4.397021 4.943531 10.696288 4.476688 42 H 7.045769 6.041395 8.287061 14.896863 6.985885 43 H 6.668371 5.972409 7.441549 14.663993 6.893693 44 H 3.259712 3.972870 4.039777 10.880200 4.124336 45 H 2.514034 4.193957 2.734320 9.117761 3.749463 46 H 5.639134 6.896823 3.003288 9.652995 6.632611 47 H 6.652390 7.873254 3.486004 10.573372 7.727696 48 H 6.077917 6.861597 4.185705 11.333302 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761323 2.550058 1.564036 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967213 2.521455 1.506361 2.487616 17 C 7.216859 4.772966 4.810985 3.917132 4.685161 18 C 6.660096 4.353713 4.258094 3.669365 4.360597 19 C 10.316030 8.894115 8.894563 8.911587 9.277900 20 C 7.360499 5.317578 5.263890 4.932123 5.495775 21 C 8.329490 6.337114 6.494176 6.138177 6.787862 22 C 9.198818 7.409547 7.556975 7.334837 7.902969 23 C 9.201015 7.604558 7.592220 7.529715 7.943124 24 C 8.332454 6.780509 6.574046 6.590291 6.879194 25 C 7.369304 5.594503 5.325805 5.230665 5.568219 26 C 3.217587 2.512083 1.526223 2.538032 3.004593 27 C 3.594282 3.566212 2.532647 3.629436 3.683469 28 C 4.229627 4.701105 3.806255 4.779594 4.687579 29 C 4.541552 5.062636 4.350429 5.133933 5.129482 30 C 4.243723 4.382538 3.848957 4.427864 4.662690 31 C 3.587126 3.107755 2.563075 3.125042 3.627840 32 H 3.130627 4.458665 5.201515 6.632115 7.611728 33 H 1.080525 2.857290 3.530627 4.814850 5.834474 34 H 4.346085 2.647230 1.924677 2.497892 3.087362 35 H 4.881458 2.752514 2.166794 1.092306 2.155051 36 H 8.141579 5.731103 5.870012 4.953895 5.685164 37 H 8.568733 6.484843 6.781995 6.303488 7.067945 38 H 10.027188 8.261958 8.513441 8.264617 8.883901 39 H 8.584738 7.244494 6.919460 7.065963 7.216379 40 H 6.835255 5.128257 4.622232 4.608495 4.788864 41 H 3.891028 3.804672 2.724043 3.871313 3.833886 42 H 5.365191 6.107084 5.433259 6.185852 6.097880 43 H 4.904063 5.065638 4.698152 5.102206 5.376028 44 H 2.740758 1.090565 2.189781 2.811717 4.229972 45 H 3.310523 1.090418 2.180629 2.759270 4.195803 46 H 6.011850 4.217484 2.779037 2.168626 1.091927 47 H 6.795795 4.716810 3.511151 2.172375 1.092462 48 H 5.800215 4.242995 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735740 6.614320 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228483 0.000000 21 C 4.717103 3.035209 2.503634 3.719976 1.400000 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316867 5.203213 4.267412 1.435756 2.792727 24 C 5.537984 4.938902 3.764606 2.454500 2.420651 25 C 4.155228 3.756302 2.486664 3.721090 1.399564 26 C 3.866601 6.243141 5.750799 10.267270 6.753485 27 C 4.883228 7.243200 6.559686 10.510812 7.371003 28 C 6.139043 8.536735 7.913698 11.847684 8.752714 29 C 6.585595 8.990661 8.553622 12.890562 9.543810 30 C 5.873352 8.211424 7.955669 12.701677 9.082105 31 C 4.526571 6.845386 6.597952 11.457353 7.748651 32 H 6.796871 7.995152 7.091398 8.860773 7.165867 33 H 5.699444 7.612952 7.191131 11.224677 8.043339 34 H 2.465332 4.208093 3.188217 7.078561 3.782464 35 H 2.119893 4.265967 4.328696 9.791872 5.699093 36 H 3.490293 1.079728 2.208208 6.610725 2.939273 37 H 4.822888 2.753922 2.728912 4.585234 2.160663 38 H 6.860234 5.078120 4.649193 2.674219 3.403876 39 H 6.179578 5.875424 4.633397 2.675620 3.403750 40 H 3.776946 4.022121 2.685672 4.594858 2.150318 41 H 4.905700 7.147537 6.289740 9.754633 6.914167 42 H 7.651006 10.058593 9.631643 13.909767 10.615942 43 H 6.516167 8.768627 8.653598 13.591663 9.855014 44 H 3.360075 5.098173 4.953646 9.792535 6.061727 45 H 2.574937 3.925595 3.505198 8.033381 4.421380 46 H 2.772037 4.808912 4.204779 8.592088 5.104838 47 H 2.697989 4.502220 4.416588 9.465947 5.610546 48 H 3.440248 5.717162 5.413430 10.251436 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008936 9.046840 9.005000 7.912174 6.708801 27 C 8.684991 9.588928 9.348334 8.143248 7.066454 28 C 10.068214 10.972505 10.709575 9.484590 8.431895 29 C 10.821544 11.825500 11.689688 10.520369 9.386272 30 C 10.294524 11.398763 11.425346 10.350092 9.126752 31 C 8.937430 10.065867 10.152136 9.127177 7.871695 32 H 7.919826 8.351832 8.078704 7.333143 6.846615 33 H 9.042439 9.998598 10.057682 9.169791 8.123759 34 H 5.100135 5.985507 5.825319 4.715984 3.535711 35 H 6.793243 8.061652 8.386874 7.535409 6.162840 36 H 2.942325 4.261376 5.271728 5.279893 4.280025 37 H 1.084507 2.133703 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407246 2.156107 1.083987 2.147858 40 H 3.394853 3.872187 3.391296 2.142977 1.083572 41 H 8.246937 9.035974 8.663391 7.405608 6.430584 42 H 11.899698 12.892592 12.728957 11.540098 10.427798 43 H 11.020174 12.176574 12.286725 11.258011 10.001994 44 H 6.998805 8.151609 8.473073 7.720526 6.495915 45 H 5.339585 6.428691 6.726407 6.025628 4.851426 46 H 6.463732 7.450391 7.320609 6.160151 4.928925 47 H 6.816351 7.972983 8.115185 7.141705 5.825882 48 H 7.845055 8.947103 8.939457 7.825696 6.543556 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824641 2.428642 1.385083 0.000000 30 C 2.442792 2.786062 2.381294 1.390391 0.000000 31 C 1.394796 2.379030 2.720965 2.393793 1.384208 32 H 5.574503 5.511338 6.296763 7.067143 7.117553 33 H 3.037144 3.513543 3.888559 3.882811 3.446255 34 H 3.197242 3.608349 4.992935 5.876644 5.635547 35 H 2.756839 4.038619 4.997267 5.053577 4.097526 36 H 7.296592 8.318244 9.606652 10.029993 9.206149 37 H 8.305450 9.122016 10.490550 11.129249 10.477955 38 H 10.017953 10.604740 11.989077 12.811821 12.339375 39 H 8.140778 8.187763 9.476520 10.605316 10.576458 40 H 5.904449 6.147492 7.491427 8.494941 8.326473 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404262 2.147050 1.083165 2.162608 43 H 3.409818 3.868991 3.377982 2.162603 1.083431 44 H 2.747704 3.986254 4.920863 4.979268 4.051854 45 H 3.461147 4.469739 5.690347 6.120153 5.428713 46 H 3.332322 3.678972 4.773058 5.479255 5.251503 47 H 4.011555 4.744169 5.669401 5.993674 5.430008 48 H 2.669585 3.206075 3.958822 4.274834 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419473 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435701 4.992933 4.912369 0.000000 35 H 2.821875 7.126040 4.730018 3.499229 0.000000 36 H 7.842621 8.806685 8.543756 5.247742 5.211175 37 H 9.099067 8.376312 9.216723 5.630108 6.805304 38 H 10.992037 9.096528 10.831978 7.005981 8.928823 39 H 9.429571 7.383527 9.447004 5.001413 8.073498 40 H 7.129130 6.497508 7.548177 2.760971 5.623677 41 H 3.366816 5.165736 4.088576 3.167176 4.521377 42 H 3.386802 7.828438 4.644959 6.929808 6.061191 43 H 2.135333 7.911403 3.972713 6.557251 4.570009 44 H 2.816146 5.159375 2.707789 3.629716 2.568563 45 H 4.111729 4.597301 3.801687 2.534808 3.068136 46 H 4.260625 7.379388 6.166109 2.657939 3.061182 47 H 4.436045 8.580404 6.760000 3.902090 2.514660 48 H 3.080707 7.836374 5.637040 3.751640 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336821 0.000000 38 H 4.727213 2.458533 0.000000 39 H 6.290397 4.956414 4.301632 0.000000 40 H 4.745897 4.297044 4.956069 2.473174 0.000000 41 H 8.223261 8.795570 10.074078 7.347581 5.466941 42 H 11.094002 12.212351 13.883351 11.584464 9.516843 43 H 9.714086 11.119696 13.085294 11.536953 9.243453 44 H 5.988545 7.000860 8.948032 8.245534 6.077308 45 H 4.831421 5.443084 7.240857 6.601211 4.560223 46 H 5.819983 6.901549 8.477857 6.381180 4.040665 47 H 5.394373 7.007785 8.907635 7.552420 5.154211 48 H 6.715047 8.126548 9.938008 8.087108 5.700699 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976006 4.531982 0.000000 45 H 4.538891 7.175206 6.084286 1.772637 0.000000 46 H 3.518175 6.439747 6.086297 4.761948 4.406858 47 H 4.912601 6.913853 6.011029 4.912796 4.850446 48 H 3.563284 5.176654 4.579751 4.426505 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507170677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082638676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000044 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3361 641. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000411 0.000001129 0.000000754 2 9 0.000000077 0.000001518 0.000001056 3 9 -0.000001367 0.000000305 0.000000003 4 8 -0.000000328 0.000000317 -0.000000651 5 7 0.000000937 0.000000175 0.000000397 6 7 0.000000758 -0.000001471 0.000000203 7 7 0.000001344 -0.000000925 0.000000516 8 7 0.000000055 -0.000000011 0.000000482 9 7 -0.000000117 -0.000002719 -0.000001614 10 6 0.000002050 -0.000000544 -0.000000179 11 6 0.000001672 -0.000000403 0.000000414 12 6 0.000000760 0.000000082 0.000000630 13 6 -0.000000338 -0.000000043 0.000000317 14 6 -0.000000573 0.000001181 0.000000844 15 6 -0.000001360 0.000001527 0.000000246 16 6 -0.000000471 0.000001012 -0.000000292 17 6 -0.000000108 0.000000596 0.000000479 18 6 0.000000147 0.000000202 0.000000188 19 6 -0.000000524 -0.000002108 -0.000001954 20 6 0.000000213 -0.000001065 -0.000000751 21 6 0.000000435 -0.000000721 -0.000000628 22 6 -0.000000003 -0.000001169 -0.000000601 23 6 -0.000000023 -0.000001880 -0.000001181 24 6 -0.000000514 -0.000001698 -0.000000593 25 6 -0.000001341 -0.000000392 -0.000000562 26 6 0.000000022 0.000000634 0.000001512 27 6 -0.000000131 0.000000240 -0.000000358 28 6 -0.000000981 0.000001323 -0.000000907 29 6 0.000000247 0.000000531 0.000000573 30 6 0.000000265 0.000001322 0.000000585 31 6 -0.000000277 0.000001619 0.000000275 32 1 0.000001333 -0.000001749 -0.000000417 33 1 0.000000985 0.000000320 0.000000471 34 1 -0.000000466 -0.000000284 -0.000000039 35 1 0.000000090 0.000001012 0.000000683 36 1 0.000000329 0.000000604 0.000000124 37 1 0.000000510 -0.000000482 0.000000243 38 1 0.000000394 -0.000001361 -0.000000478 39 1 -0.000000507 -0.000001942 -0.000001538 40 1 -0.000000599 -0.000000880 -0.000000750 41 1 -0.000000574 -0.000000302 -0.000000237 42 1 -0.000000570 0.000001065 0.000000848 43 1 -0.000000034 0.000001817 0.000001139 44 1 0.000001065 0.000000378 0.000000814 45 1 0.000000826 0.000000186 0.000000090 46 1 -0.000001186 0.000000506 -0.000000323 47 1 -0.000001316 0.000001334 0.000000063 48 1 -0.000001219 0.000001213 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000180 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -2.68D-10 DEPred=-2.54D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00237 0.00332 0.00456 0.00749 0.00930 Eigenvalues --- 0.00999 0.01216 0.01317 0.01602 0.01681 Eigenvalues --- 0.01815 0.01816 0.01908 0.01950 0.01983 Eigenvalues --- 0.02026 0.02138 0.02163 0.02171 0.02189 Eigenvalues --- 0.02217 0.02225 0.02300 0.02416 0.02431 Eigenvalues --- 0.02490 0.02611 0.02756 0.02875 0.03072 Eigenvalues --- 0.03202 0.03779 0.04444 0.04722 0.04977 Eigenvalues --- 0.05028 0.05344 0.05468 0.05532 0.05612 Eigenvalues --- 0.05838 0.06373 0.06471 0.06609 0.07374 Eigenvalues --- 0.08225 0.08667 0.08765 0.09076 0.12251 Eigenvalues --- 0.12602 0.13123 0.13791 0.14090 0.14195 Eigenvalues --- 0.14825 0.14919 0.15176 0.15482 0.15664 Eigenvalues --- 0.15673 0.15799 0.15875 0.16512 0.16930 Eigenvalues --- 0.17734 0.18108 0.18923 0.19973 0.20643 Eigenvalues --- 0.21376 0.21803 0.22107 0.22177 0.22448 Eigenvalues --- 0.22789 0.23108 0.23480 0.23680 0.24404 Eigenvalues --- 0.24886 0.25239 0.25838 0.26928 0.27563 Eigenvalues --- 0.27716 0.28476 0.29299 0.29935 0.30997 Eigenvalues --- 0.32060 0.32714 0.33403 0.33659 0.33955 Eigenvalues --- 0.34259 0.34601 0.34659 0.34824 0.34925 Eigenvalues --- 0.35187 0.35474 0.35507 0.35518 0.35669 Eigenvalues --- 0.35709 0.36015 0.36221 0.36587 0.36751 Eigenvalues --- 0.37018 0.37594 0.38833 0.39109 0.40041 Eigenvalues --- 0.40330 0.41896 0.42896 0.43880 0.44308 Eigenvalues --- 0.45472 0.45669 0.45941 0.46656 0.47281 Eigenvalues --- 0.48374 0.48734 0.49418 0.50070 0.51298 Eigenvalues --- 0.51991 0.52359 0.53569 0.55493 0.59610 Eigenvalues --- 0.61350 0.65400 1.25834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-1.71240890D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.40970 0.05401 0.18011 0.05857 0.29761 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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-3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.113266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925956 6.672881 2 9 0 -2.016729 10.808388 2.836419 3 9 0 2.401835 9.484257 -0.008824 4 8 0 1.073547 8.395180 4.459979 5 7 0 1.118798 11.162725 5.088452 6 7 0 2.141129 10.899701 5.933414 7 7 0 2.716623 12.529627 4.474713 8 7 0 -0.509362 7.358209 6.484854 9 7 0 3.786679 4.284854 11.984557 10 6 0 3.070461 11.743887 5.526160 11 6 0 1.482712 12.129601 4.227293 12 6 0 -0.105875 10.394593 5.141456 13 6 0 -0.065423 9.168563 4.188089 14 6 0 -1.363908 8.315540 4.368354 15 6 0 -1.368314 7.099395 3.430983 16 6 0 -1.496643 7.856807 5.797013 17 6 0 -2.208045 7.236936 8.038226 18 6 0 -0.889388 7.009066 7.764262 19 6 0 2.996923 4.748057 11.272884 20 6 0 0.111147 6.432784 8.681737 21 6 0 -0.107148 6.404054 10.064315 22 6 0 0.833383 5.849633 10.917479 23 6 0 2.017882 5.320612 10.392512 24 6 0 2.251800 5.352523 9.013686 25 6 0 1.302027 5.905747 8.169083 26 6 0 0.056819 9.654382 2.746427 27 6 0 1.182313 9.332434 1.990226 28 6 0 1.304649 9.809489 0.695283 29 6 0 0.340832 10.608767 0.103117 30 6 0 -0.787647 10.936451 0.846318 31 6 0 -0.908124 10.458272 2.139710 32 1 0 4.035976 11.799255 6.008455 33 1 0 0.825730 12.505560 3.456214 34 1 0 0.919314 7.960264 5.317111 35 1 0 -2.220491 8.950646 4.131628 36 1 0 -2.756238 7.023424 8.943604 37 1 0 -1.010045 6.833129 10.484824 38 1 0 0.659246 5.832730 11.987171 39 1 0 3.171010 4.943616 8.610107 40 1 0 1.477343 5.927319 7.100005 41 1 0 1.958704 8.715597 2.422263 42 1 0 0.471856 10.964784 -0.911442 43 1 0 -1.573586 11.558403 0.434859 44 1 0 -0.944850 11.045777 4.893644 45 1 0 -0.215952 10.058795 6.173024 46 1 0 -0.485716 6.482544 3.612147 47 1 0 -2.261918 6.493581 3.598120 48 1 0 -1.360938 7.421090 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896687 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652292 4.243740 4.787551 0.000000 5 N 5.466605 3.876691 5.517759 2.838368 0.000000 6 N 5.978003 5.185315 6.114053 3.095702 1.352148 7 N 7.655807 5.296347 5.429132 4.448997 2.190467 8 N 2.553428 5.242802 7.427180 2.771466 4.367515 9 N 9.349800 12.646125 13.145067 8.993061 10.098464 10 C 7.255487 5.830040 6.015732 4.042060 2.082865 11 C 6.608512 3.990767 5.078122 3.763969 1.344945 12 C 4.094846 3.022546 5.800233 2.419318 1.446603 13 C 4.035060 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997881 5.891214 2.440476 3.845625 15 C 3.718694 3.811900 5.633282 2.949674 5.044163 16 C 1.734157 4.212771 7.180144 2.946758 4.274539 17 C 1.718465 6.312738 9.542350 4.991414 5.931346 18 C 2.540034 6.323716 8.796567 4.085671 5.333447 19 C 8.192887 11.534221 12.250006 7.963451 9.106180 20 C 3.986614 7.605360 9.491290 4.753993 6.024898 21 C 4.705210 8.676817 10.828240 6.063597 6.993362 22 C 6.079428 9.900299 11.621300 6.945271 7.892272 23 C 6.761656 10.172921 11.210315 6.748310 7.941769 24 C 6.292602 9.281456 9.924687 5.601989 7.102788 25 C 4.975587 7.967894 8.994079 4.472910 6.095874 26 C 5.262920 2.374748 3.622078 2.357030 2.981272 27 C 6.428711 3.623307 2.346590 2.643853 3.599029 28 C 7.598585 4.076004 1.343637 4.028227 4.600622 29 C 7.839990 3.615091 2.350487 4.941568 5.075989 30 C 6.918817 2.342551 3.607344 4.793814 4.656333 31 C 5.594981 1.355356 4.064570 3.683344 3.646882 32 H 8.051893 6.904989 6.651111 4.770901 3.124341 33 H 6.774434 3.368102 4.859925 4.238418 2.133846 34 H 4.139539 4.783930 5.734632 0.973454 3.216805 35 H 2.846544 2.273828 6.228481 3.356641 4.118210 36 H 2.454835 7.222917 10.621082 6.054077 6.856523 37 H 4.433100 8.678376 11.348394 6.563544 7.238661 38 H 6.778873 10.754268 12.659943 7.962186 8.729969 39 H 7.115260 9.728497 9.772155 5.791045 7.435788 40 H 4.914252 7.362849 8.002621 3.636361 5.619998 41 H 6.572547 4.511692 2.587931 2.244651 3.715164 42 H 8.874292 4.501552 2.594513 5.984736 6.037917 43 H 7.356549 2.554679 4.505875 5.763236 5.390864 44 H 4.133861 2.331835 6.137820 3.359711 2.076119 45 H 3.536095 3.864922 6.737815 2.713844 2.043652 46 H 4.210913 4.653889 5.519028 2.609271 5.163143 47 H 3.469657 4.388379 6.610959 3.934997 5.954094 48 H 4.613221 3.479321 4.914865 3.342471 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418038 0.000000 9 N 9.114843 11.203529 7.625498 0.000000 10 C 1.319911 1.359459 5.741811 9.892474 0.000000 11 C 2.203864 1.320521 5.641908 11.270469 2.087289 12 C 2.435438 3.601307 3.344720 9.965387 3.472420 13 C 3.303311 4.372492 2.957971 9.973676 4.272762 14 C 4.627373 5.866905 2.475138 10.039001 5.723435 15 C 5.746362 6.874846 3.182909 10.375896 6.757499 16 C 4.744596 6.429256 1.302479 8.885834 6.003432 17 C 6.063117 8.059998 2.305037 7.760479 7.381443 18 C 5.260520 7.368924 1.379567 6.862785 6.565671 19 C 8.190546 10.336659 6.483221 1.159634 9.053833 20 C 5.623829 7.852328 2.463277 5.388114 6.850038 21 C 6.506146 8.760136 3.726222 4.831173 7.694535 22 C 7.214865 9.469855 4.871029 3.508440 8.295364 23 C 7.143177 9.352993 5.080212 2.595389 8.126978 24 C 6.345983 8.504655 4.247561 3.510249 7.326840 25 C 5.535511 7.715260 2.868344 4.833078 6.648028 26 C 4.006502 4.281188 4.423665 11.317541 4.601629 27 C 4.350217 4.329992 5.192399 11.495540 4.677931 28 C 5.415374 4.865893 6.543587 12.811314 5.495212 29 C 6.108852 5.333380 7.212179 13.893681 6.176469 30 C 5.870062 5.289931 6.683887 13.756038 6.118649 31 C 4.887227 4.783466 5.352540 12.532888 5.380519 32 H 2.098875 2.150930 6.372593 9.604279 1.080692 33 H 3.231962 2.147882 6.119670 12.209827 3.147005 34 H 3.242368 4.981870 1.940930 8.135433 4.357400 35 H 5.105778 6.107529 3.316849 10.932712 6.143377 36 H 6.933323 8.957760 3.347534 7.717313 8.240881 37 H 6.868933 9.080726 4.065237 5.634844 8.084209 38 H 8.032319 10.272208 5.828226 3.489522 9.082974 39 H 6.610619 8.651908 4.887954 3.492840 7.467565 40 H 5.150352 7.212382 2.524451 5.647086 6.232775 41 H 4.139054 4.397024 4.943531 10.696282 4.476687 42 H 7.045762 6.041389 8.287060 14.896856 6.985876 43 H 6.668365 5.972402 7.441549 14.663986 6.893686 44 H 3.259712 3.972871 4.039772 10.880188 4.124337 45 H 2.514034 4.193957 2.734317 9.117750 3.749464 46 H 5.639137 6.896827 3.003297 9.653002 6.632615 47 H 6.652391 7.873255 3.486010 10.573378 7.727698 48 H 6.077916 6.861596 4.185710 11.333306 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836560 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967212 2.521454 1.506361 2.487617 17 C 7.216860 4.772965 4.810983 3.917131 4.685163 18 C 6.660096 4.353711 4.258093 3.669365 4.360601 19 C 10.316025 8.894107 8.894557 8.911583 9.277903 20 C 7.360501 5.317576 5.263889 4.932122 5.495779 21 C 8.329488 6.337109 6.494173 6.138176 6.787867 22 C 9.198815 7.409542 7.556972 7.334836 7.902974 23 C 9.201014 7.604553 7.592216 7.529713 7.943128 24 C 8.332457 6.780506 6.574044 6.590290 6.879197 25 C 7.369308 5.594502 5.325804 5.230664 5.568223 26 C 3.217585 2.512080 1.526222 2.538032 3.004593 27 C 3.594281 3.566211 2.532648 3.629436 3.683469 28 C 4.229624 4.701103 3.806255 4.779594 4.687579 29 C 4.541548 5.062635 4.350429 5.133934 5.129480 30 C 4.243717 4.382537 3.848957 4.427865 4.662689 31 C 3.587122 3.107755 2.563075 3.125043 3.627840 32 H 3.130626 4.458665 5.201514 6.632115 7.611728 33 H 1.080525 2.857291 3.530630 4.814850 5.834475 34 H 4.346089 2.647229 1.924677 2.497891 3.087364 35 H 4.881457 2.752515 2.166793 1.092306 2.155049 36 H 8.141580 5.731103 5.870010 4.953893 5.685164 37 H 8.568731 6.484839 6.781993 6.303489 7.067951 38 H 10.027182 8.261950 8.513436 8.264616 8.883906 39 H 8.584741 7.244492 6.919458 7.065962 7.216382 40 H 6.835262 5.128258 4.622233 4.608495 4.788867 41 H 3.891032 3.804671 2.724043 3.871313 3.833885 42 H 5.365187 6.107083 5.433258 6.185852 6.097878 43 H 4.904058 5.065637 4.698152 5.102206 5.376026 44 H 2.740758 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011853 4.217487 2.779039 2.168628 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800214 4.242995 2.824065 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400000 22 C 5.973018 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454498 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399564 26 C 3.866600 6.243139 5.750798 10.267264 6.753484 27 C 4.883228 7.243200 6.559686 10.510807 7.371003 28 C 6.139043 8.536735 7.913699 11.847680 8.752715 29 C 6.585594 8.990660 8.553621 12.890556 9.543810 30 C 5.873352 8.211424 7.955668 12.701672 9.082105 31 C 4.526571 6.845385 6.597952 11.457348 7.748651 32 H 6.796873 7.995157 7.091402 8.860770 7.165873 33 H 5.699444 7.612951 7.191131 11.224672 8.043341 34 H 2.465331 4.208092 3.188217 7.078557 3.782464 35 H 2.119893 4.265965 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753926 2.728914 4.585233 2.160664 38 H 6.860234 5.078122 4.649193 2.674221 3.403876 39 H 6.179576 5.875423 4.633396 2.675618 3.403750 40 H 3.776944 4.022119 2.685671 4.594856 2.150317 41 H 4.905699 7.147536 6.289740 9.754628 6.914168 42 H 7.651005 10.058592 9.631642 13.909761 10.615941 43 H 6.516167 8.768626 8.653597 13.591657 9.855013 44 H 3.360071 5.098169 4.953641 9.792525 6.061722 45 H 2.574938 3.925595 3.505196 8.033372 4.421378 46 H 2.772041 4.808918 4.204787 8.592095 5.104847 47 H 2.697992 4.502223 4.416594 9.465952 5.610552 48 H 3.440249 5.717163 5.413434 10.251439 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046837 9.004996 7.912172 6.708800 27 C 8.684989 9.588926 9.348332 8.143248 7.066455 28 C 10.068213 10.972503 10.709574 9.484591 8.431897 29 C 10.821542 11.825497 11.689685 10.520368 9.386272 30 C 10.294522 11.398760 11.425343 10.350091 9.126752 31 C 8.937428 10.065865 10.152133 9.127176 7.871695 32 H 7.919828 8.351833 8.078705 7.333148 6.846622 33 H 9.042436 9.998595 10.057681 9.169794 8.123763 34 H 5.100134 5.985505 5.825317 4.715984 3.535711 35 H 6.793241 8.061650 8.386872 7.535407 6.162838 36 H 2.942327 4.261378 5.271729 5.279892 4.280023 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035972 8.663388 7.405608 6.430584 42 H 11.899695 12.892588 12.728953 11.540097 10.427797 43 H 11.020172 12.176571 12.286722 11.258010 10.001994 44 H 6.998798 8.151601 8.473066 7.720522 6.495911 45 H 5.339580 6.428685 6.726401 6.025625 4.851424 46 H 6.463741 7.450401 7.320617 6.160159 4.928933 47 H 6.816357 7.972990 8.115190 7.141709 5.825886 48 H 7.845059 8.947107 8.939462 7.825700 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574496 5.511330 6.296754 7.067133 7.117544 33 H 3.037144 3.513546 3.888560 3.882809 3.446251 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756839 4.038619 4.997267 5.053577 4.097527 36 H 7.296590 8.318244 9.606651 10.029992 9.206148 37 H 8.305448 9.122015 10.490550 11.129248 10.477954 38 H 10.017949 10.604737 11.989074 12.811817 12.339371 39 H 8.140776 8.187762 9.476521 10.605316 10.576457 40 H 5.904450 6.147495 7.491430 8.494943 8.326475 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986252 4.920862 4.979267 4.051853 45 H 3.461145 4.469737 5.690345 6.120151 5.428712 46 H 3.332322 3.678971 4.773056 5.479252 5.251501 47 H 4.011556 4.744169 5.669401 5.993673 5.430008 48 H 2.669587 3.206077 3.958823 4.274833 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988448 4.161548 0.000000 34 H 4.435702 4.992934 4.912373 0.000000 35 H 2.821876 7.126039 4.730017 3.499228 0.000000 36 H 7.842620 8.806693 8.543756 5.247742 5.211173 37 H 9.099065 8.376313 9.216719 5.630108 6.805304 38 H 10.992033 9.096526 10.831972 7.005979 8.928821 39 H 9.429570 7.383532 9.447007 5.001412 8.073496 40 H 7.129132 6.497516 7.548184 2.760974 5.623677 41 H 3.366816 5.165732 4.088583 3.167176 4.521376 42 H 3.386801 7.828427 4.644958 6.929807 6.061191 43 H 2.135332 7.911394 3.972708 6.557250 4.570009 44 H 2.816144 5.159376 2.707790 3.629713 2.568560 45 H 4.111729 4.597301 3.801687 2.534807 3.068138 46 H 4.260624 7.379391 6.166112 2.657944 3.061181 47 H 4.436045 8.580406 6.760000 3.902092 2.514660 48 H 3.080706 7.836373 5.637040 3.751643 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290396 4.956415 4.301633 0.000000 40 H 4.745894 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795570 10.074075 7.347580 5.466943 42 H 11.094000 12.212350 13.883346 11.584463 9.516845 43 H 9.714085 11.119694 13.085289 11.536952 9.243454 44 H 5.988541 7.000853 8.948023 8.245530 6.077307 45 H 4.831422 5.443080 7.240849 6.601207 4.560223 46 H 5.819987 6.901559 8.477866 6.381186 4.040672 47 H 5.394375 7.007793 8.907642 7.552424 5.154214 48 H 6.715046 8.126553 9.938013 8.087113 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976005 4.531982 0.000000 45 H 4.538890 7.175204 6.084286 1.772636 0.000000 46 H 3.518173 6.439742 6.086294 4.761947 4.406863 47 H 4.912600 6.913850 6.011027 4.912793 4.850449 48 H 3.563285 5.176652 4.579748 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510603314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086071235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000008 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3667 3666. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000001189 0.000000726 2 9 0.000000456 0.000001496 0.000001013 3 9 -0.000000890 0.000000252 -0.000000257 4 8 -0.000000286 -0.000000100 -0.000000214 5 7 0.000000898 -0.000000306 0.000000265 6 7 0.000001082 -0.000000776 0.000000215 7 7 0.000001562 -0.000000872 0.000000171 8 7 -0.000000317 0.000000063 -0.000000119 9 7 -0.000000159 -0.000002938 -0.000001614 10 6 0.000001451 -0.000001098 -0.000000059 11 6 0.000001329 -0.000000233 0.000000437 12 6 0.000000691 0.000000170 0.000000458 13 6 -0.000000172 0.000000378 0.000000231 14 6 -0.000000316 0.000001084 0.000000375 15 6 -0.000001129 0.000001153 0.000000139 16 6 -0.000000135 0.000000786 0.000000278 17 6 0.000000180 0.000000516 0.000000306 18 6 -0.000000131 0.000000028 0.000000165 19 6 -0.000000472 -0.000002064 -0.000001672 20 6 -0.000000046 -0.000000465 -0.000000461 21 6 0.000000190 -0.000000831 -0.000000403 22 6 0.000000420 -0.000001416 -0.000000713 23 6 -0.000000085 -0.000001726 -0.000000925 24 6 -0.000000546 -0.000001548 -0.000000903 25 6 -0.000000480 -0.000000793 -0.000000715 26 6 -0.000000371 0.000000758 0.000000539 27 6 -0.000000346 0.000000317 -0.000000075 28 6 -0.000000649 0.000000593 -0.000000234 29 6 -0.000000494 0.000001064 0.000000516 30 6 -0.000000031 0.000001331 0.000000799 31 6 -0.000000116 0.000001225 0.000000516 32 1 0.000001515 -0.000001670 -0.000000223 33 1 0.000001211 0.000000178 0.000000678 34 1 -0.000000285 -0.000000215 -0.000000256 35 1 -0.000000121 0.000001297 0.000000723 36 1 0.000000200 0.000000637 0.000000452 37 1 0.000000439 -0.000000441 0.000000019 38 1 0.000000389 -0.000001477 -0.000000634 39 1 -0.000000749 -0.000001819 -0.000001436 40 1 -0.000000693 -0.000000810 -0.000000794 41 1 -0.000000582 -0.000000127 -0.000000305 42 1 -0.000000515 0.000001201 0.000000474 43 1 0.000000103 0.000001773 0.000001097 44 1 0.000000920 0.000000671 0.000000823 45 1 0.000000826 0.000000104 0.000000415 46 1 -0.000001291 0.000000712 -0.000000194 47 1 -0.000001323 0.000001446 0.000000200 48 1 -0.000001204 0.000001304 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002938 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 0.000000365 RMS 0.000000089 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= -3.23D-11 DEPred=-2.11D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00005 0.00011 0.00078 0.00174 Eigenvalues --- 0.00266 0.00636 0.00837 0.01016 0.01188 Eigenvalues --- 0.01413 0.01595 0.01657 0.01805 0.01832 Eigenvalues --- 0.01951 0.01972 0.02033 0.02075 0.02127 Eigenvalues --- 0.02152 0.02164 0.02198 0.02207 0.02252 Eigenvalues --- 0.02318 0.02352 0.02613 0.02695 0.02825 Eigenvalues --- 0.02914 0.03128 0.03462 0.03937 0.04346 Eigenvalues --- 0.04404 0.04748 0.05000 0.05284 0.05317 Eigenvalues --- 0.05463 0.05721 0.06068 0.06236 0.07019 Eigenvalues --- 0.07148 0.07413 0.08103 0.08864 0.09236 Eigenvalues --- 0.11601 0.11930 0.12775 0.13536 0.13716 Eigenvalues --- 0.14165 0.14433 0.14969 0.15200 0.15454 Eigenvalues --- 0.15724 0.15762 0.15872 0.15975 0.16377 Eigenvalues --- 0.17034 0.17887 0.18474 0.19153 0.19261 Eigenvalues --- 0.20336 0.21161 0.21607 0.22044 0.22106 Eigenvalues --- 0.22701 0.22986 0.23450 0.23655 0.24103 Eigenvalues --- 0.24393 0.24689 0.25378 0.26538 0.26978 Eigenvalues --- 0.27548 0.27755 0.28762 0.28906 0.29465 Eigenvalues --- 0.30506 0.31039 0.32254 0.33076 0.33184 Eigenvalues --- 0.34012 0.34281 0.34415 0.34630 0.34837 Eigenvalues --- 0.34869 0.35256 0.35341 0.35473 0.35631 Eigenvalues --- 0.35724 0.35744 0.35951 0.36200 0.36388 Eigenvalues --- 0.36880 0.37069 0.37746 0.39341 0.39888 Eigenvalues --- 0.40937 0.42268 0.42798 0.43246 0.45009 Eigenvalues --- 0.45739 0.46033 0.46651 0.47015 0.47546 Eigenvalues --- 0.47770 0.49123 0.49210 0.49959 0.50931 Eigenvalues --- 0.51884 0.53774 0.55194 0.56134 0.59035 Eigenvalues --- 0.62727 0.67922 1.26799 Eigenvalue 1 is 1.97D-13 Eigenvector: D18 D17 D19 D13 D106 1 -0.21102 -0.21066 -0.19400 0.19035 0.18382 D66 D101 D48 D50 D64 1 0.18311 -0.18252 0.17484 0.17093 0.16016 Eigenvalue 2 is 4.96D-05 Eigenvector: D50 D52 D48 D36 D33 1 0.29749 0.28483 0.28469 0.19952 0.19915 D30 D37 D34 D76 D31 1 0.18449 0.18006 0.17969 0.17691 0.16503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-8.28145202D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.10744 0.27141 -0.05979 -0.67057 0.35152 Iteration 1 RMS(Cart)= 0.00021552 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 3.27708 0.00000 0.00000 0.00002 0.00002 3.27710 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 0.00003 0.00004 2.56129 R4 2.53911 0.00000 0.00000 -0.00003 -0.00003 2.53908 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 -0.00002 -0.00001 1.83955 R7 2.55519 0.00000 0.00000 0.00005 0.00005 2.55523 R8 2.54158 0.00000 0.00000 0.00004 0.00004 2.54162 R9 2.73368 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 -0.00004 -0.00004 2.49538 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00002 0.00002 2.60702 R15 2.19139 0.00000 0.00000 0.00001 0.00001 2.19140 R16 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 R17 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 R18 2.93589 0.00000 0.00000 -0.00004 -0.00004 2.93585 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06087 R20 2.06059 0.00000 0.00000 -0.00002 -0.00002 2.06057 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88417 R23 2.90163 0.00000 0.00000 0.00002 0.00002 2.90165 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 -0.00002 -0.00002 2.06414 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 R28 2.06412 0.00000 0.00000 -0.00001 -0.00001 2.06411 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 -0.00001 -0.00001 2.04038 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00003 -0.00003 2.71316 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 -0.00002 -0.00002 2.61838 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64460 R38 2.04828 0.00000 0.00000 -0.00001 -0.00001 2.04827 R39 2.64352 0.00000 0.00000 0.00001 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 -0.00003 -0.00003 2.63357 R44 2.63578 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61742 0.00000 0.00000 -0.00003 -0.00003 2.61739 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 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0.00000 0.00002 0.00002 3.13205 D122 0.00096 0.00000 0.00000 -0.00003 -0.00004 0.00092 D123 -0.00867 0.00000 0.00000 0.00004 0.00003 -0.00864 D124 -3.13974 0.00000 0.00000 -0.00002 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001058 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-1.670577D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991848 7.925810 6.672835 2 9 0 -2.016638 10.808656 2.836473 3 9 0 2.401672 9.483863 -0.008840 4 8 0 1.073580 8.395310 4.460087 5 7 0 1.118840 11.162820 5.088508 6 7 0 2.141125 10.899843 5.933579 7 7 0 2.716831 12.529443 4.474606 8 7 0 -0.509356 7.358348 6.484911 9 7 0 3.786980 4.285298 11.984450 10 6 0 3.070553 11.743872 5.526215 11 6 0 1.482922 12.129499 4.227163 12 6 0 -0.105857 10.394731 5.141484 13 6 0 -0.065400 9.168671 4.188190 14 6 0 -1.363915 8.315685 4.368423 15 6 0 -1.368385 7.099553 3.431020 16 6 0 -1.496667 7.856850 5.797040 17 6 0 -2.208157 7.236685 8.038135 18 6 0 -0.889460 7.008971 7.764242 19 6 0 2.997053 4.748271 11.272808 20 6 0 0.111082 6.432695 8.681713 21 6 0 -0.107305 6.403719 10.064272 22 6 0 0.833259 5.849375 10.917435 23 6 0 2.017888 5.320634 10.392474 24 6 0 2.251880 5.352718 9.013661 25 6 0 1.302074 5.905901 8.169072 26 6 0 0.056841 9.654474 2.746508 27 6 0 1.182263 9.332384 1.990286 28 6 0 1.304570 9.809284 0.695284 29 6 0 0.340776 10.608536 0.103082 30 6 0 -0.787635 10.936388 0.846292 31 6 0 -0.908066 10.458383 2.139753 32 1 0 4.036031 11.799238 6.008575 33 1 0 0.826009 12.505388 3.455998 34 1 0 0.919400 7.960440 5.317242 35 1 0 -2.220482 8.950809 4.131738 36 1 0 -2.756404 7.023007 8.943433 37 1 0 -1.010298 6.832569 10.484788 38 1 0 0.659063 5.832316 11.987110 39 1 0 3.171207 4.944050 8.610105 40 1 0 1.477434 5.927575 7.100005 41 1 0 1.958612 8.715508 2.422349 42 1 0 0.471783 10.964407 -0.911528 43 1 0 -1.573562 11.558351 0.434820 44 1 0 -0.944813 11.045916 4.893593 45 1 0 -0.216023 10.058988 6.173051 46 1 0 -0.485782 6.482691 3.612116 47 1 0 -2.261992 6.493757 3.598169 48 1 0 -1.361047 7.421325 2.387234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896887 0.000000 3 F 8.727105 5.419626 0.000000 4 O 4.652353 4.243796 4.787493 0.000000 5 N 5.466817 3.876637 5.517926 2.838322 0.000000 6 N 5.978193 5.185304 6.114345 3.095725 1.352172 7 N 7.656021 5.296255 5.429195 4.448768 2.190458 8 N 2.553448 5.242863 7.427025 2.771441 4.367490 9 N 9.349818 12.646014 13.144701 8.992818 10.098183 10 C 7.255691 5.829996 6.015968 4.041954 2.082881 11 C 6.608773 3.990685 5.078111 3.763772 1.344968 12 C 4.095064 3.022498 5.800278 2.419309 1.446600 13 C 4.035129 2.885138 4.878612 1.403314 2.487896 14 C 2.848242 2.997969 5.891071 2.440517 3.845617 15 C 3.718561 3.811976 5.633019 2.949773 5.044174 16 C 1.734168 4.212895 7.180005 2.946787 4.274615 17 C 1.718461 6.312918 9.542229 4.991456 5.931588 18 C 2.540039 6.323847 8.796445 4.085694 5.333599 19 C 8.192890 11.534171 12.249730 7.963278 9.106025 20 C 3.986622 7.605462 9.491161 4.753986 6.025013 21 C 4.705231 8.676986 10.828196 6.063646 6.993619 22 C 6.079446 9.900421 11.621227 6.945278 7.892442 23 C 6.761665 10.172951 11.210133 6.748226 7.941755 24 C 6.292611 9.281441 9.924430 5.601856 7.102668 25 C 4.975593 7.967902 8.993840 4.472799 6.095789 26 C 5.262967 2.374773 3.622056 2.357033 2.981260 27 C 6.428679 3.623311 2.346574 2.643830 3.599097 28 C 7.598539 4.076010 1.343623 4.028204 4.600758 29 C 7.839965 3.615091 2.350470 4.941545 5.076130 30 C 6.918868 2.342560 3.607321 4.793821 4.656428 31 C 5.595078 1.355375 4.064543 3.683360 3.646880 32 H 8.052066 6.904947 6.651418 4.770812 3.124349 33 H 6.774704 3.367990 4.859777 4.238187 2.133853 34 H 4.139648 4.784022 5.734553 0.973447 3.216727 35 H 2.846542 2.273951 6.228390 3.356671 4.118188 36 H 2.454813 7.223112 10.620959 6.054121 6.856823 37 H 4.433137 8.678635 11.348442 6.563667 7.239070 38 H 6.778893 10.754417 12.659909 7.962213 8.730199 39 H 7.115276 9.728420 9.771811 5.790845 7.435520 40 H 4.914254 7.362825 8.002317 3.636204 5.619831 41 H 6.572466 4.511694 2.587924 2.244591 3.715233 42 H 8.874253 4.501556 2.594481 5.984703 6.038086 43 H 7.356611 2.554662 4.505865 5.763243 5.390945 44 H 4.134141 2.331704 6.137818 3.359694 2.076131 45 H 3.536303 3.864838 6.737868 2.713880 2.043658 46 H 4.210814 4.653935 5.518673 2.609363 5.163153 47 H 3.469443 4.388477 6.610675 3.935079 5.954098 48 H 4.613067 3.479314 4.914600 3.342571 5.238846 6 7 8 9 10 6 N 0.000000 7 N 2.261777 0.000000 8 N 4.457712 6.417930 0.000000 9 N 9.114498 11.203075 7.625423 0.000000 10 C 1.319912 1.359457 5.741748 9.892037 0.000000 11 C 2.203892 1.320497 5.641850 11.270123 2.087299 12 C 2.435464 3.601290 3.344731 9.965216 3.472432 13 C 3.303345 4.372371 2.957920 9.973456 4.272724 14 C 4.627406 5.866814 2.475133 10.038905 5.723413 15 C 5.746448 6.874719 3.182947 10.375885 6.757493 16 C 4.744679 6.429271 1.302480 8.885773 6.003481 17 C 6.063343 8.060243 2.305045 7.760526 7.381684 18 C 5.260671 7.369033 1.379577 6.862772 6.565802 19 C 8.190349 10.336378 6.483160 1.159639 9.053572 20 C 5.623942 7.852388 2.463274 5.388099 6.850127 21 C 6.506396 8.760400 3.726230 4.831175 7.694802 22 C 7.215024 9.470016 4.871026 3.508465 8.295531 23 C 7.143144 9.352893 5.080186 2.595380 8.126904 24 C 6.345846 8.504385 4.247535 3.510200 7.326619 25 C 5.535421 7.715045 2.868324 4.833035 6.647865 26 C 4.006570 4.281041 4.423621 11.317312 4.601610 27 C 4.350391 4.329887 5.192306 11.495257 4.678002 28 C 5.415614 4.865904 6.543485 12.811013 5.495382 29 C 6.109076 5.333455 7.212086 13.893400 6.176653 30 C 5.870218 5.289969 6.683848 13.755823 6.118769 31 C 4.887286 4.783378 5.352530 12.532697 5.380522 32 H 2.098858 2.150941 6.372514 9.603770 1.080687 33 H 3.231983 2.147871 6.119602 12.209493 3.147012 34 H 3.242310 4.981624 1.940955 8.135192 4.357234 35 H 5.105779 6.107474 3.316822 10.932598 6.143356 36 H 6.933605 8.958100 3.347539 7.717429 8.241200 37 H 6.869329 9.081197 4.065268 5.634843 8.084657 38 H 8.032532 10.272470 5.828222 3.489576 9.083223 39 H 6.610320 8.651416 4.887927 3.492755 7.467134 40 H 5.150192 7.212037 2.524438 5.647024 6.232507 41 H 4.139246 4.396902 4.943395 10.695956 4.476760 42 H 7.046017 6.041524 8.286953 14.896552 6.986108 43 H 6.668499 5.972467 7.441516 14.663788 6.893803 44 H 3.259743 3.972912 4.039811 10.880077 4.124381 45 H 2.514066 4.193983 2.734366 9.117669 3.749508 46 H 5.639243 6.896653 3.003378 9.653030 6.632595 47 H 6.652456 7.873139 3.486048 10.573413 7.727685 48 H 6.077982 6.861420 4.185725 11.333287 6.940944 11 12 13 14 15 11 C 0.000000 12 C 2.523811 0.000000 13 C 3.341455 1.553586 0.000000 14 C 4.761262 2.550052 1.564036 0.000000 15 C 5.836451 3.921462 2.559752 1.535487 0.000000 16 C 5.440404 2.967313 2.521468 1.506353 2.487570 17 C 7.217146 4.773207 4.811034 3.917113 4.685033 18 C 6.660250 4.353879 4.258113 3.669359 4.360549 19 C 10.315824 8.894026 8.894401 8.911510 9.277888 20 C 7.360607 5.317707 5.263882 4.932113 5.495753 21 C 8.329779 6.337351 6.494232 6.138190 6.787823 22 C 9.199009 7.409711 7.556987 7.334836 7.902949 23 C 9.200972 7.604581 7.592142 7.529682 7.943125 24 C 8.332264 6.780455 6.573922 6.590249 6.879217 25 C 7.369160 5.594475 5.325699 5.230630 5.568239 26 C 3.217421 2.512043 1.526235 2.538012 3.004571 27 C 3.594144 3.566215 2.532636 3.629357 3.683349 28 C 4.229584 4.701144 3.806257 4.779498 4.687386 29 C 4.541572 5.062677 4.350437 5.133836 5.129266 30 C 4.243729 4.382567 3.848991 4.427820 4.662553 31 C 3.587023 3.107729 2.563111 3.125047 3.627810 32 H 3.130634 4.458669 5.201482 6.632093 7.611737 33 H 1.080520 2.857291 3.530495 4.814758 5.834299 34 H 4.345904 2.647228 1.924685 2.497995 3.087543 35 H 4.881432 2.752478 2.166802 1.092296 2.155047 36 H 8.141950 5.731382 5.870070 4.953864 5.684994 37 H 8.569217 6.485207 6.782135 6.303539 7.067896 38 H 10.027464 8.262162 8.513475 8.264621 8.883868 39 H 8.584356 7.244336 6.919276 7.065912 7.216440 40 H 6.834992 5.128167 4.622089 4.608456 4.788911 41 H 3.890883 3.804671 2.724000 3.871207 3.833750 42 H 5.365258 6.107140 5.433264 6.185741 6.097625 43 H 4.904097 5.065655 4.698182 5.102163 5.375890 44 H 2.740835 1.090568 2.189751 2.811692 4.229931 45 H 3.310575 1.090408 2.180602 2.759247 4.195823 46 H 6.011699 4.217507 2.779042 2.168636 1.091926 47 H 6.795705 4.716815 3.511170 2.172385 1.092457 48 H 5.800035 4.242940 2.824069 2.173706 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431733 0.000000 18 C 2.226540 1.365955 0.000000 19 C 7.735685 6.614342 5.703138 0.000000 20 C 3.596444 2.537609 1.474765 4.228461 0.000000 21 C 4.717116 3.035234 2.503644 3.719960 1.400001 22 C 5.973019 4.411940 3.775586 2.453716 2.420797 23 C 6.316843 5.203232 4.267406 1.435741 2.792721 24 C 5.537954 4.938918 3.764603 2.454462 2.420652 25 C 4.155200 3.756308 2.486659 3.721054 1.399563 26 C 3.866598 6.243174 5.750810 10.267105 6.753477 27 C 4.883159 7.243161 6.559638 10.510603 7.370944 28 C 6.138961 8.536684 7.913639 11.847462 8.752646 29 C 6.585525 8.990634 8.553579 12.890357 9.543758 30 C 5.873346 8.211473 7.955690 12.701531 9.082112 31 C 4.526607 6.845471 6.598004 11.457226 7.748681 32 H 6.796905 7.995366 7.091508 8.860461 7.165938 33 H 5.699492 7.613236 7.191272 11.224474 8.043433 34 H 2.465424 4.208169 3.188271 7.078378 3.782465 35 H 2.119879 4.265948 4.328677 9.791776 5.699067 36 H 3.490275 1.079722 2.208205 6.610800 2.939293 37 H 4.822933 2.753959 2.728936 4.585208 2.160665 38 H 6.860239 5.078150 4.649199 2.674243 3.403879 39 H 6.179546 5.875447 4.633400 2.675565 3.403756 40 H 3.776916 4.022118 2.685668 4.594811 2.150317 41 H 4.905588 7.147442 6.289642 9.754381 6.914061 42 H 7.650921 10.058551 9.631585 13.909542 10.615874 43 H 6.516167 8.768689 8.653628 13.591530 9.855030 44 H 3.360194 5.098473 4.953849 9.792498 6.061895 45 H 2.575043 3.925879 3.505426 8.033374 4.421581 46 H 2.772020 4.808818 4.204768 8.592121 5.104856 47 H 2.697921 4.502015 4.416498 9.465958 5.610492 48 H 3.440182 5.717024 5.413376 10.251423 6.539496 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407745 1.399464 0.000000 24 C 2.788214 2.425595 1.398894 0.000000 25 C 2.413702 2.788635 2.407996 1.386172 0.000000 26 C 8.008996 9.046858 9.004924 7.912048 6.708695 27 C 8.685005 9.588908 9.348217 8.143072 7.066295 28 C 10.068227 10.972484 10.709449 9.484396 8.431720 29 C 10.821579 11.825498 11.689576 10.520188 9.386110 30 C 10.294615 11.398813 11.425290 10.349973 9.126653 31 C 8.937534 10.065926 10.152097 9.127085 7.871626 32 H 7.920072 8.351978 8.078600 7.332895 6.846436 33 H 9.042717 9.998781 10.057632 9.169592 8.123603 34 H 5.100176 5.985497 5.825223 4.715849 3.535605 35 H 6.793243 8.061633 8.386821 7.535347 6.162786 36 H 2.942367 4.261429 5.271779 5.279934 4.280048 37 H 1.084501 2.133672 3.385909 3.872464 3.401223 38 H 2.147353 1.083900 2.156639 3.407122 3.872505 39 H 3.872193 3.407255 2.156107 1.083988 2.147865 40 H 3.394847 3.872190 3.391286 2.142967 1.083570 41 H 8.246901 9.035908 8.663231 7.405387 6.430378 42 H 11.899723 12.892579 12.728828 11.539895 10.427615 43 H 11.020276 12.176634 12.286680 11.257904 10.001906 44 H 6.999095 8.151825 8.473142 7.720512 6.495923 45 H 5.339889 6.428920 6.726506 6.025661 4.851479 46 H 6.463729 7.450412 7.320655 6.160220 4.928991 47 H 6.816250 7.972921 8.115181 7.141748 5.825915 48 H 7.845018 8.947086 8.939461 7.825721 6.543575 26 27 28 29 30 26 C 0.000000 27 C 1.393625 0.000000 28 C 2.405892 1.385432 0.000000 29 C 2.824634 2.428622 1.385065 0.000000 30 C 2.442799 2.786046 2.381279 1.390382 0.000000 31 C 1.394800 2.379011 2.720952 2.393780 1.384209 32 H 5.574500 5.511443 6.296972 7.067357 7.117684 33 H 3.036892 3.513287 3.888386 3.882725 3.446183 34 H 3.197253 3.608319 4.992903 5.876622 5.635569 35 H 2.756847 4.038575 4.997218 5.053531 4.097527 36 H 7.296632 8.318208 9.606603 10.029973 9.206210 37 H 8.305594 9.122114 10.490655 11.129382 10.478145 38 H 10.017998 10.604749 11.989090 12.811858 12.339462 39 H 8.140585 8.187513 9.476245 10.605054 10.576263 40 H 5.904302 6.147282 7.491195 8.494723 8.326324 41 H 2.145570 1.081634 2.146362 3.402932 3.867575 42 H 3.907599 3.404233 2.147018 1.083162 2.162602 43 H 3.409819 3.868976 3.377976 2.162612 1.083433 44 H 2.747616 3.986205 4.920851 4.979261 4.051832 45 H 3.461110 4.469752 5.690386 6.120176 5.428714 46 H 3.332255 3.678785 4.772786 5.478970 5.251316 47 H 4.011539 4.744048 5.669200 5.993450 5.429874 48 H 2.669539 3.205955 3.958606 4.274561 3.880590 31 32 33 34 35 31 C 0.000000 32 H 6.419483 0.000000 33 H 2.988268 4.161555 0.000000 34 H 4.435740 4.992765 4.912179 0.000000 35 H 2.821917 7.126010 4.729985 3.499301 0.000000 36 H 7.842718 8.806984 8.544129 5.247816 5.211147 37 H 9.099263 8.376737 9.217200 5.630218 6.805346 38 H 10.992126 9.096755 10.832250 7.005985 8.928810 39 H 9.429411 7.383054 9.446619 5.001219 8.073426 40 H 7.129020 6.497235 7.547898 2.760830 5.623623 41 H 3.366796 5.165856 4.088326 3.167096 4.521306 42 H 3.386792 7.828705 4.644931 6.929773 6.061138 43 H 2.135325 7.911530 3.972699 6.557276 4.570009 44 H 2.816057 5.159407 2.707867 3.629728 2.568507 45 H 4.111682 4.597334 3.801721 2.534856 3.068041 46 H 4.260552 7.379395 6.165878 2.658144 3.061176 47 H 4.436029 8.580401 6.759858 3.902259 2.514662 48 H 3.080611 7.836369 5.636770 3.751804 2.474115 36 37 38 39 40 36 H 0.000000 37 H 2.336863 0.000000 38 H 4.727275 2.458504 0.000000 39 H 6.290448 4.956402 4.301633 0.000000 40 H 4.745902 4.297043 4.956067 2.473174 0.000000 41 H 8.223167 8.795613 10.074040 7.347286 5.466678 42 H 11.093966 12.212480 13.883382 11.584174 9.516599 43 H 9.714163 11.119898 13.085392 11.536771 9.243317 44 H 5.988896 7.001289 8.948298 8.245414 6.077248 45 H 4.831743 5.443503 7.241120 6.601147 4.560220 46 H 5.819846 6.901532 8.477864 6.381291 4.040759 47 H 5.394108 7.007642 8.907547 7.552532 5.154291 48 H 6.714866 8.126502 9.937978 8.087171 5.700743 41 42 43 44 45 41 H 0.000000 42 H 4.287533 0.000000 43 H 4.950584 2.519694 0.000000 44 H 4.468525 5.976020 4.531950 0.000000 45 H 4.538914 7.175243 6.084266 1.772618 0.000000 46 H 3.517965 6.439415 6.086116 4.761923 4.406933 47 H 4.912457 6.913581 6.010893 4.912763 4.850452 48 H 3.563185 5.176343 4.579528 4.426369 4.754026 46 47 48 46 H 0.000000 47 H 1.776300 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322567 0.0729792 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5515600710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5091066062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000094 -0.000056 0.000096 Rot= 1.000000 0.000003 -0.000003 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2581 464. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 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 0.000004376 -0.000004969 -0.000005124 2 9 0.000011221 -0.000003817 -0.000004260 3 9 0.000008845 -0.000000441 -0.000006708 4 8 -0.000001440 0.000000088 -0.000005919 5 7 0.000019872 0.000004225 -0.000003454 6 7 -0.000014769 0.000004154 -0.000013126 7 7 0.000024761 0.000012124 -0.000003981 8 7 -0.000013302 -0.000012518 0.000001715 9 7 -0.000010214 -0.000000672 -0.000009126 10 6 -0.000010245 -0.000007188 0.000003013 11 6 -0.000017909 -0.000020001 0.000022791 12 6 -0.000004986 0.000005792 0.000005286 13 6 -0.000002232 0.000007122 -0.000014332 14 6 0.000007402 -0.000012735 0.000005057 15 6 0.000003667 0.000013529 -0.000001325 16 6 0.000004749 0.000015839 0.000008973 17 6 0.000001586 -0.000000152 0.000000795 18 6 0.000005276 0.000007786 -0.000000897 19 6 0.000015228 -0.000008562 0.000014961 20 6 -0.000000597 -0.000003711 0.000000270 21 6 -0.000003823 0.000004165 -0.000001547 22 6 0.000009276 -0.000007184 -0.000005774 23 6 -0.000002073 0.000001271 -0.000007381 24 6 -0.000000786 0.000004879 0.000003747 25 6 -0.000002581 -0.000006453 -0.000004074 26 6 -0.000008610 -0.000002745 0.000002727 27 6 0.000009232 -0.000006501 -0.000001771 28 6 -0.000001679 -0.000007274 0.000011718 29 6 0.000000082 0.000008181 -0.000012424 30 6 -0.000007190 0.000005473 0.000011744 31 6 -0.000012760 0.000001312 0.000006455 32 1 0.000005726 0.000000444 -0.000001325 33 1 0.000000634 0.000001808 -0.000003184 34 1 -0.000005640 -0.000002269 0.000004362 35 1 -0.000003672 0.000007508 -0.000002625 36 1 -0.000000502 -0.000000410 0.000005405 37 1 -0.000004378 0.000002472 -0.000000466 38 1 -0.000000384 -0.000001231 0.000002813 39 1 -0.000002646 -0.000003735 -0.000002231 40 1 0.000000488 0.000002670 -0.000001985 41 1 -0.000000747 0.000001585 -0.000002690 42 1 -0.000002071 0.000002606 -0.000001602 43 1 0.000002026 0.000000541 -0.000000112 44 1 0.000004402 0.000000946 0.000001658 45 1 0.000002549 -0.000001028 0.000008137 46 1 -0.000001203 0.000000016 0.000000531 47 1 -0.000003379 -0.000000402 0.000000650 48 1 -0.000001581 -0.000002539 -0.000005365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024761 RMS 0.000007262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019616 RMS 0.000004009 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= 1.11D-08 DEPred=-1.67D-10 R=-6.67D+01 Trust test=-6.67D+01 RLast= 9.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00005 0.00051 0.00090 0.00167 Eigenvalues --- 0.00416 0.00628 0.00806 0.01017 0.01089 Eigenvalues --- 0.01170 0.01465 0.01478 0.01699 0.01807 Eigenvalues --- 0.01866 0.01952 0.02026 0.02061 0.02087 Eigenvalues --- 0.02103 0.02142 0.02173 0.02199 0.02226 Eigenvalues --- 0.02274 0.02334 0.02496 0.02676 0.02697 Eigenvalues --- 0.02807 0.03186 0.03330 0.04002 0.04211 Eigenvalues --- 0.04396 0.04572 0.04942 0.05274 0.05298 Eigenvalues --- 0.05390 0.05654 0.05846 0.06113 0.06985 Eigenvalues --- 0.07205 0.07633 0.08291 0.08636 0.08912 Eigenvalues --- 0.10032 0.11456 0.12593 0.12721 0.13406 Eigenvalues --- 0.13597 0.14078 0.14546 0.14935 0.15175 Eigenvalues --- 0.15627 0.15687 0.15786 0.15936 0.15992 Eigenvalues --- 0.16334 0.17450 0.17786 0.18427 0.19360 Eigenvalues --- 0.20012 0.20380 0.21430 0.21613 0.22042 Eigenvalues --- 0.22133 0.22716 0.23138 0.23342 0.23473 Eigenvalues --- 0.24112 0.24582 0.24998 0.25093 0.26300 Eigenvalues --- 0.26890 0.27333 0.27590 0.28163 0.29116 Eigenvalues --- 0.29886 0.30358 0.31320 0.31494 0.33040 Eigenvalues --- 0.33615 0.33833 0.34360 0.34451 0.34694 Eigenvalues --- 0.34742 0.35178 0.35286 0.35384 0.35543 Eigenvalues --- 0.35691 0.35710 0.35909 0.36141 0.36440 Eigenvalues --- 0.36660 0.37219 0.37773 0.38372 0.39161 Eigenvalues --- 0.40502 0.41394 0.41903 0.43500 0.44211 Eigenvalues --- 0.45123 0.45722 0.46527 0.46798 0.47062 Eigenvalues --- 0.48159 0.48438 0.48915 0.50461 0.50852 Eigenvalues --- 0.51370 0.52974 0.53245 0.55776 0.58146 Eigenvalues --- 0.60242 0.62705 1.26516 Eigenvalue 1 is 1.95D-10 Eigenvector: D63 D67 D65 D64 D101 1 -0.31250 -0.27013 -0.25740 -0.19876 -0.19096 D32 D16 D102 D68 D14 1 -0.17309 0.17011 -0.16132 -0.15638 0.15303 Eigenvalue 2 is 5.42D-05 Eigenvector: D50 D52 D48 D36 D33 1 -0.26561 -0.26034 -0.25483 -0.21128 -0.20704 D30 D76 D37 D34 D75 1 -0.18527 -0.18401 -0.18090 -0.17666 -0.16999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-7.33488415D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01017 0.27343 0.18687 -0.26636 0.79588 Iteration 1 RMS(Cart)= 0.00039818 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27710 0.00000 -0.00002 -0.00001 -0.00003 3.27707 R2 3.24742 0.00000 0.00001 0.00003 0.00003 3.24745 R3 2.56129 -0.00001 -0.00004 0.00001 -0.00003 2.56126 R4 2.53908 0.00001 0.00003 0.00001 0.00004 2.53912 R5 2.65188 0.00000 0.00001 0.00001 0.00002 2.65190 R6 1.83955 0.00001 0.00002 0.00000 0.00002 1.83957 R7 2.55523 -0.00002 -0.00004 0.00000 -0.00005 2.55519 R8 2.54162 -0.00002 -0.00004 -0.00002 -0.00007 2.54156 R9 2.73368 0.00000 0.00001 -0.00001 -0.00001 2.73367 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00000 -0.00001 0.00000 2.56900 R12 2.49538 0.00002 0.00004 0.00002 0.00006 2.49544 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46132 R14 2.60702 0.00000 -0.00002 -0.00002 -0.00004 2.60698 R15 2.19140 -0.00001 -0.00001 -0.00001 -0.00002 2.19138 R16 2.04220 0.00000 0.00001 0.00000 0.00001 2.04221 R17 2.04189 0.00000 0.00001 0.00003 0.00004 2.04193 R18 2.93585 0.00001 0.00004 -0.00001 0.00003 2.93588 R19 2.06087 0.00000 -0.00001 0.00000 -0.00001 2.06087 R20 2.06057 0.00001 0.00002 -0.00003 -0.00001 2.06056 R21 2.95560 -0.00001 0.00000 -0.00003 -0.00004 2.95556 R22 2.88417 0.00000 -0.00002 0.00000 -0.00003 2.88414 R23 2.90165 0.00000 -0.00002 0.00002 0.00000 2.90165 R24 2.84660 0.00001 0.00001 -0.00001 0.00000 2.84660 R25 2.06414 0.00001 0.00002 0.00001 0.00003 2.06417 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06444 0.00000 0.00001 0.00000 0.00002 2.06446 R28 2.06411 0.00000 0.00001 0.00001 0.00002 2.06413 R29 2.58128 0.00000 0.00000 0.00002 0.00002 2.58130 R30 2.04038 0.00000 0.00001 -0.00001 0.00001 2.04038 R31 2.78690 0.00000 0.00000 0.00002 0.00002 2.78692 R32 2.71316 0.00001 0.00003 -0.00007 -0.00004 2.71312 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 -0.00001 0.00000 2.64479 R35 2.61838 0.00001 0.00002 -0.00002 0.00000 2.61838 R36 2.04941 0.00001 0.00001 0.00000 0.00001 2.04942 R37 2.64460 0.00000 0.00000 -0.00003 -0.00003 2.64457 R38 2.04827 0.00000 0.00001 0.00000 0.00001 2.04828 R39 2.64353 0.00000 0.00000 -0.00004 -0.00004 2.64348 R40 2.61949 0.00000 0.00000 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04765 R43 2.63357 0.00001 0.00003 0.00000 0.00003 2.63359 R44 2.63579 0.00000 -0.00001 0.00004 0.00004 2.63583 R45 2.61809 0.00000 0.00000 -0.00002 -0.00002 2.61807 R46 2.04399 0.00000 -0.00001 -0.00001 -0.00002 2.04397 R47 2.61739 0.00001 0.00003 -0.00004 -0.00001 2.61738 R48 2.62744 0.00001 0.00002 0.00001 0.00003 2.62747 R49 2.04688 0.00000 0.00000 -0.00003 -0.00002 2.04686 R50 2.61578 0.00000 0.00000 0.00001 0.00001 2.61579 R51 2.04739 0.00000 0.00000 0.00001 0.00001 2.04740 A1 1.56289 0.00000 0.00001 -0.00001 0.00000 1.56289 A2 1.86319 -0.00001 -0.00003 -0.00002 -0.00005 1.86314 A3 1.91280 0.00000 0.00001 -0.00001 0.00000 1.91280 A4 2.11053 -0.00001 -0.00001 0.00000 -0.00001 2.11052 A5 2.25783 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00002 0.00003 1.78764 A7 1.78551 -0.00001 -0.00004 0.00001 -0.00002 1.78549 A8 1.95824 0.00001 0.00001 0.00003 0.00005 1.95829 A9 2.00980 0.00000 0.00001 -0.00003 -0.00002 2.00978 A10 2.12245 0.00000 0.00002 0.00003 0.00006 2.12251 A11 2.15091 0.00000 -0.00003 0.00000 -0.00003 2.15088 A12 1.92904 0.00001 0.00001 0.00000 0.00001 1.92905 A13 2.14424 0.00000 0.00001 0.00005 0.00007 2.14430 A14 2.20989 0.00000 -0.00003 -0.00005 -0.00008 2.20981 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90277 0.00000 -0.00002 0.00001 -0.00001 1.90276 A17 1.85841 0.00000 -0.00002 -0.00001 -0.00003 1.85838 A18 1.93027 0.00000 0.00002 -0.00003 -0.00001 1.93026 A19 1.91786 0.00000 0.00000 0.00003 0.00002 1.91788 A20 1.89776 0.00000 0.00002 -0.00001 0.00001 1.89778 A21 1.91470 0.00000 -0.00001 0.00001 0.00000 1.91470 A22 1.92940 0.00000 -0.00005 0.00000 -0.00005 1.92935 A23 1.86861 0.00000 0.00001 -0.00003 -0.00003 1.86858 A24 1.91566 0.00000 -0.00001 0.00003 0.00002 1.91568 A25 1.90763 0.00001 0.00004 -0.00002 0.00001 1.90765 A26 1.92724 0.00000 0.00003 0.00001 0.00004 1.92728 A27 1.94337 0.00000 -0.00002 0.00000 -0.00001 1.94335 A28 1.92685 0.00000 -0.00002 -0.00001 -0.00003 1.92681 A29 1.88491 0.00000 -0.00002 0.00001 -0.00001 1.88490 A30 1.91504 0.00001 0.00006 0.00002 0.00008 1.91512 A31 1.90282 0.00000 0.00000 -0.00003 -0.00003 1.90279 A32 1.88968 0.00000 0.00000 0.00001 0.00001 1.88969 A33 1.92179 0.00000 0.00000 0.00002 0.00002 1.92181 A34 1.92641 0.00000 -0.00001 0.00004 0.00003 1.92644 A35 1.92842 0.00001 0.00005 0.00003 0.00009 1.92851 A36 1.89920 0.00000 -0.00002 -0.00002 -0.00004 1.89916 A37 1.89597 0.00000 -0.00001 -0.00005 -0.00006 1.89591 A38 1.89132 0.00000 -0.00002 -0.00002 -0.00004 1.89128 A39 1.98457 0.00000 -0.00001 0.00000 -0.00002 1.98455 A40 2.14460 0.00000 0.00001 0.00003 0.00004 2.14464 A41 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15391 A42 1.92603 0.00000 -0.00001 0.00001 -0.00001 1.92602 A43 2.11057 0.00000 0.00002 0.00004 0.00006 2.11063 A44 2.24635 0.00000 -0.00001 -0.00005 -0.00005 2.24630 A45 1.99294 0.00000 0.00000 -0.00003 -0.00003 1.99291 A46 2.08167 0.00000 0.00002 0.00002 0.00004 2.08171 A47 2.20852 0.00000 -0.00002 0.00000 -0.00001 2.20851 A48 2.11370 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09041 0.00000 0.00001 0.00001 0.00002 2.09043 A50 2.07908 0.00000 0.00001 -0.00001 0.00000 2.07908 A51 2.10652 0.00000 -0.00002 0.00000 -0.00001 2.10651 A52 2.09974 0.00000 -0.00001 0.00001 0.00000 2.09974 A53 2.07677 0.00000 0.00002 -0.00001 0.00001 2.07678 A54 2.08840 0.00000 0.00002 0.00000 0.00002 2.08841 A55 2.10002 0.00000 -0.00001 0.00001 0.00000 2.10002 A56 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A57 2.09199 0.00000 -0.00003 0.00000 -0.00003 2.09196 A58 2.09373 0.00001 0.00004 0.00000 0.00004 2.09376 A59 2.09747 0.00000 -0.00001 0.00000 -0.00001 2.09746 A60 2.08873 0.00000 0.00001 0.00001 0.00002 2.08875 A61 2.09458 0.00000 0.00001 -0.00001 0.00000 2.09457 A62 2.09987 0.00000 -0.00001 0.00000 -0.00002 2.09985 A63 2.10612 0.00000 -0.00001 -0.00001 -0.00001 2.10611 A64 2.08469 0.00000 0.00000 0.00001 0.00001 2.08470 A65 2.09236 0.00000 0.00001 0.00000 0.00001 2.09236 A66 2.09865 0.00001 0.00001 0.00000 0.00002 2.09867 A67 2.14000 -0.00001 -0.00003 0.00000 -0.00003 2.13997 A68 2.04408 0.00000 0.00001 0.00000 0.00001 2.04409 A69 2.09318 0.00000 -0.00001 -0.00001 -0.00003 2.09315 A70 2.08826 0.00000 0.00002 -0.00002 0.00000 2.08826 A71 2.10173 0.00000 -0.00001 0.00003 0.00003 2.10175 A72 2.06981 0.00000 0.00000 -0.00002 -0.00002 2.06979 A73 2.07587 0.00000 -0.00001 -0.00002 -0.00003 2.07584 A74 2.13751 0.00000 0.00001 0.00004 0.00005 2.13755 A75 2.06265 0.00000 -0.00001 -0.00002 -0.00003 2.06262 A76 2.10126 0.00000 0.00002 0.00002 0.00004 2.10130 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08137 0.00000 0.00001 0.00001 0.00002 2.08139 A79 2.11891 0.00000 -0.00003 0.00003 0.00000 2.11892 A80 2.08290 0.00000 0.00002 -0.00004 -0.00002 2.08288 A81 2.08421 0.00000 -0.00001 0.00000 -0.00001 2.08420 A82 2.05134 0.00000 0.00001 0.00002 0.00003 2.05137 A83 2.14759 0.00000 0.00000 -0.00002 -0.00003 2.14756 A84 3.14084 0.00000 -0.00002 -0.00008 -0.00010 3.14074 A85 3.14263 0.00001 0.00010 0.00013 0.00023 3.14286 D1 -0.00018 0.00000 0.00010 -0.00001 0.00009 -0.00009 D2 3.12817 0.00000 0.00006 0.00008 0.00014 3.12831 D3 0.00825 0.00000 -0.00004 -0.00004 -0.00008 0.00817 D4 -3.11206 0.00000 -0.00005 0.00005 0.00001 -3.11205 D5 1.24438 0.00000 0.00002 0.00003 0.00004 1.24442 D6 -0.87060 0.00000 0.00008 -0.00002 0.00005 -0.87055 D7 -2.97060 0.00000 0.00006 -0.00001 0.00004 -2.97056 D8 0.00570 0.00000 -0.00003 -0.00001 -0.00004 0.00566 D9 3.08509 0.00000 0.00011 -0.00011 -0.00001 3.08508 D10 -0.00705 0.00000 0.00004 0.00000 0.00004 -0.00701 D11 3.14067 0.00000 -0.00001 -0.00002 -0.00003 3.14063 D12 -3.07961 0.00000 -0.00011 0.00012 0.00001 -3.07960 D13 0.06810 0.00000 -0.00016 0.00010 -0.00007 0.06804 D14 -1.59325 0.00000 0.00006 0.00009 0.00015 -1.59310 D15 2.54806 0.00000 0.00005 0.00011 0.00016 2.54822 D16 0.50349 0.00000 0.00005 0.00012 0.00017 0.50366 D17 1.47253 0.00000 0.00023 -0.00005 0.00018 1.47271 D18 -0.66935 0.00000 0.00022 -0.00002 0.00020 -0.66916 D19 -2.71393 0.00000 0.00021 -0.00001 0.00020 -2.71372 D20 -0.00272 0.00000 0.00001 0.00001 0.00002 -0.00270 D21 3.13198 0.00000 0.00003 0.00006 0.00009 3.13207 D22 -0.00130 0.00000 0.00001 -0.00001 0.00000 -0.00131 D23 -3.13588 0.00000 -0.00001 -0.00006 -0.00007 -3.13595 D24 0.00495 0.00000 -0.00003 0.00001 -0.00002 0.00492 D25 3.14013 0.00000 0.00003 0.00003 0.00006 3.14019 D26 -0.00796 -0.00001 -0.00014 0.00006 -0.00008 -0.00804 D27 -3.13623 0.00000 -0.00009 -0.00004 -0.00013 -3.13637 D28 0.01473 0.00000 0.00011 -0.00009 0.00002 0.01475 D29 -3.13720 0.00000 0.00005 -0.00013 -0.00008 -3.13729 D30 0.94163 0.00000 0.00008 -0.00022 -0.00014 0.94149 D31 3.06486 0.00000 0.00000 -0.00019 -0.00019 3.06468 D32 -1.10227 0.00000 0.00006 -0.00018 -0.00011 -1.10238 D33 3.06782 0.00000 0.00007 -0.00022 -0.00015 3.06767 D34 -1.09213 0.00000 -0.00001 -0.00019 -0.00020 -1.09233 D35 1.02393 0.00000 0.00005 -0.00018 -0.00013 1.02380 D36 -1.12007 0.00000 0.00011 -0.00024 -0.00013 -1.12019 D37 1.00317 0.00000 0.00003 -0.00020 -0.00017 1.00299 D38 3.11922 0.00000 0.00009 -0.00019 -0.00010 3.11912 D39 -1.03722 0.00000 0.00003 -0.00009 -0.00006 -1.03728 D40 1.09446 0.00000 0.00007 -0.00006 0.00001 1.09447 D41 -3.12579 0.00000 0.00005 -0.00006 -0.00001 -3.12579 D42 3.13155 0.00000 0.00008 -0.00013 -0.00004 3.13151 D43 -1.01995 0.00001 0.00013 -0.00010 0.00003 -1.01992 D44 1.04299 0.00000 0.00010 -0.00009 0.00001 1.04300 D45 1.02733 0.00000 0.00002 -0.00012 -0.00010 1.02723 D46 -3.12417 0.00000 0.00007 -0.00010 -0.00003 -3.12420 D47 -1.06123 0.00000 0.00004 -0.00009 -0.00004 -1.06128 D48 -0.03108 0.00000 -0.00014 -0.00027 -0.00040 -0.03149 D49 -3.13938 0.00000 -0.00004 -0.00015 -0.00019 -3.13957 D50 2.04170 0.00000 -0.00013 -0.00028 -0.00041 2.04129 D51 -1.06659 0.00000 -0.00003 -0.00017 -0.00020 -1.06679 D52 -2.13246 0.00000 -0.00010 -0.00026 -0.00036 -2.13282 D53 1.04243 0.00000 0.00000 -0.00014 -0.00014 1.04229 D54 1.00479 0.00000 0.00008 -0.00006 0.00002 1.00481 D55 3.10194 0.00000 0.00005 -0.00004 0.00000 3.10194 D56 -1.08964 0.00000 0.00005 -0.00002 0.00003 -1.08961 D57 -1.13371 0.00000 0.00008 -0.00006 0.00002 -1.13369 D58 0.96344 0.00000 0.00004 -0.00004 0.00000 0.96344 D59 3.05504 0.00000 0.00005 -0.00003 0.00003 3.05507 D60 3.08269 0.00000 0.00004 -0.00007 -0.00002 3.08267 D61 -1.10334 0.00000 0.00001 -0.00005 -0.00004 -1.10338 D62 0.98826 0.00000 0.00002 -0.00003 -0.00001 0.98825 D63 2.36794 0.00000 -0.00013 -0.00015 -0.00028 2.36766 D64 -0.78818 0.00000 -0.00018 -0.00004 -0.00022 -0.78840 D65 -1.76698 0.00000 -0.00013 -0.00014 -0.00027 -1.76724 D66 1.36009 0.00000 -0.00018 -0.00003 -0.00021 1.35988 D67 0.30792 0.00000 -0.00010 -0.00016 -0.00025 0.30767 D68 -2.84820 0.00000 -0.00014 -0.00005 -0.00020 -2.84839 D69 -0.01457 0.00000 -0.00003 0.00008 0.00005 -0.01452 D70 3.13826 0.00000 0.00003 0.00013 0.00016 3.13841 D71 3.10363 0.00000 -0.00002 -0.00002 -0.00004 3.10359 D72 -0.02673 0.00000 0.00004 0.00003 0.00007 -0.02666 D73 2.83211 0.00000 0.00000 -0.00004 -0.00004 2.83207 D74 -0.30781 0.00000 0.00000 -0.00004 -0.00005 -0.30786 D75 -0.32123 0.00000 -0.00006 -0.00010 -0.00016 -0.32139 D76 2.82204 0.00000 -0.00006 -0.00010 -0.00016 2.82188 D77 3.13142 0.00000 -0.00007 -0.00006 -0.00013 3.13130 D78 -0.02951 0.00000 -0.00004 -0.00001 -0.00004 -0.02955 D79 -0.01183 0.00000 -0.00007 -0.00006 -0.00012 -0.01196 D80 3.11042 0.00000 -0.00004 0.00000 -0.00004 3.11038 D81 -3.13502 0.00000 0.00004 0.00000 0.00004 -3.13498 D82 0.00065 0.00000 0.00010 0.00002 0.00012 0.00077 D83 0.00821 0.00000 0.00004 0.00000 0.00004 0.00825 D84 -3.13930 0.00000 0.00009 0.00002 0.00011 -3.13919 D85 0.00724 0.00000 0.00003 0.00007 0.00010 0.00734 D86 3.13897 0.00000 0.00004 0.00005 0.00009 3.13906 D87 -3.11527 0.00000 0.00000 0.00001 0.00002 -3.11525 D88 0.01647 0.00000 0.00001 -0.00001 0.00000 0.01647 D89 3.13880 0.00000 0.00011 -0.00007 0.00004 3.13883 D90 0.00106 0.00000 0.00003 -0.00002 0.00001 0.00107 D91 0.00703 0.00000 0.00010 -0.00005 0.00005 0.00708 D92 -3.13070 0.00000 0.00002 0.00000 0.00002 -3.13068 D93 3.14083 0.00000 -0.00014 0.00002 -0.00012 3.14071 D94 0.00190 0.00000 -0.00005 0.00002 -0.00003 0.00187 D95 -0.00463 0.00000 -0.00006 -0.00003 -0.00009 -0.00472 D96 3.13962 0.00000 0.00003 -0.00003 0.00000 3.13962 D97 -0.00008 0.00000 0.00002 0.00005 0.00007 -0.00001 D98 -3.13572 0.00000 -0.00003 0.00003 -0.00001 -3.13573 D99 3.13885 0.00000 -0.00006 0.00004 -0.00002 3.13883 D100 0.00320 0.00000 -0.00012 0.00002 -0.00010 0.00311 D101 -3.10877 0.00000 0.00012 0.00006 0.00018 -3.10859 D102 0.02601 0.00000 0.00007 0.00002 0.00009 0.02610 D103 0.00131 0.00000 0.00003 -0.00005 -0.00002 0.00129 D104 3.13609 0.00000 -0.00002 -0.00010 -0.00011 3.13597 D105 -0.02350 0.00000 -0.00009 -0.00006 -0.00016 -0.02366 D106 3.10743 0.00000 -0.00015 -0.00003 -0.00018 3.10725 D107 -3.13278 0.00000 0.00000 0.00005 0.00005 -3.13273 D108 -0.00184 0.00000 -0.00005 0.00008 0.00003 -0.00181 D109 3.13985 0.00000 -0.00004 0.00002 -0.00002 3.13983 D110 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00008 D111 0.00513 0.00000 0.00001 0.00007 0.00007 0.00520 D112 -3.13464 0.00000 0.00006 0.00003 0.00008 -3.13455 D113 -3.14080 0.00000 0.00002 0.00002 0.00004 -3.14075 D114 -0.00016 0.00000 0.00003 -0.00004 -0.00001 -0.00017 D115 -0.00104 0.00000 -0.00003 0.00006 0.00003 -0.00100 D116 3.13960 0.00000 -0.00002 0.00000 -0.00002 3.13958 D117 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D118 3.14120 0.00000 0.00002 -0.00002 0.00000 3.14120 D119 -3.14009 0.00000 -0.00001 0.00003 0.00003 -3.14006 D120 0.00057 0.00000 0.00001 0.00005 0.00006 0.00063 D121 3.13205 0.00000 -0.00002 -0.00001 -0.00002 3.13202 D122 0.00092 0.00000 0.00004 -0.00004 0.00000 0.00092 D123 -0.00864 0.00000 -0.00003 -0.00002 -0.00005 -0.00869 D124 -3.13976 0.00000 0.00002 -0.00005 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001634 0.000006 NO RMS Displacement 0.000398 0.000004 NO Predicted change in Energy=-1.139214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991752 7.926154 6.673029 2 9 0 -2.017072 10.807913 2.836019 3 9 0 2.402256 9.484601 -0.008419 4 8 0 1.073448 8.395362 4.460133 5 7 0 1.118615 11.162845 5.088506 6 7 0 2.140794 10.899776 5.933636 7 7 0 2.716732 12.529441 4.474848 8 7 0 -0.509390 7.358341 6.484881 9 7 0 3.786632 4.284433 11.984308 10 6 0 3.070325 11.743772 5.526424 11 6 0 1.482790 12.129561 4.227296 12 6 0 -0.106114 10.394801 5.141336 13 6 0 -0.065560 9.168660 4.188126 14 6 0 -1.363991 8.315588 4.368395 15 6 0 -1.368353 7.099429 3.431024 16 6 0 -1.496703 7.856894 5.797064 17 6 0 -2.207941 7.237222 8.038379 18 6 0 -0.889310 7.009250 7.764322 19 6 0 2.996975 4.747793 11.272635 20 6 0 0.111249 6.432860 8.681722 21 6 0 -0.106908 6.404211 10.064325 22 6 0 0.833588 5.849627 10.917407 23 6 0 2.017950 5.320426 10.392353 24 6 0 2.251762 5.352296 9.013529 25 6 0 1.302001 5.905627 8.168981 26 6 0 0.056758 9.654336 2.746424 27 6 0 1.182464 9.332632 1.990434 28 6 0 1.304872 9.809627 0.695486 29 6 0 0.340970 10.608579 0.103071 30 6 0 -0.787704 10.936066 0.846069 31 6 0 -0.908282 10.457989 2.139496 32 1 0 4.035808 11.799026 6.008801 33 1 0 0.826006 12.505559 3.456044 34 1 0 0.919187 7.960534 5.317306 35 1 0 -2.220609 8.950641 4.131636 36 1 0 -2.756046 7.023741 8.943814 37 1 0 -1.009693 6.833433 10.484922 38 1 0 0.659543 5.832746 11.987112 39 1 0 3.170893 4.943268 8.609890 40 1 0 1.477238 5.927137 7.099893 41 1 0 1.958947 8.716068 2.422675 42 1 0 0.472075 10.964550 -0.911478 43 1 0 -1.573751 11.557787 0.434449 44 1 0 -0.944997 11.046001 4.893250 45 1 0 -0.216440 10.059164 6.172912 46 1 0 -0.485706 6.482623 3.612138 47 1 0 -2.261905 6.493535 3.598164 48 1 0 -1.361013 7.421085 2.387192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896650 0.000000 3 F 8.727303 5.419635 0.000000 4 O 4.652194 4.243755 4.787497 0.000000 5 N 5.466443 3.877139 5.517506 2.838283 0.000000 6 N 5.977638 5.185704 6.113845 3.095565 1.352147 7 N 7.655654 5.297011 5.428593 4.448731 2.190466 8 N 2.553416 5.242790 7.427086 2.771352 4.367438 9 N 9.349776 12.646342 13.144723 8.993015 10.098661 10 C 7.255184 5.830586 6.015368 4.041824 2.082888 11 C 6.608461 3.991421 5.077648 3.763776 1.344933 12 C 4.094778 3.022732 5.800031 2.419330 1.446597 13 C 4.034992 2.885090 4.878619 1.403323 2.487916 14 C 2.848263 2.997729 5.891325 2.440468 3.845616 15 C 3.718803 3.811524 5.633498 2.949728 5.044165 16 C 1.734153 4.212729 7.180177 2.946694 4.274488 17 C 1.718478 6.312750 9.542305 4.991257 5.931124 18 C 2.540059 6.323754 8.796435 4.085510 5.333301 19 C 8.192876 11.534393 12.249621 7.963347 9.106293 20 C 3.986651 7.605464 9.491069 4.753846 6.024844 21 C 4.705266 8.676966 10.827967 6.063406 6.993231 22 C 6.079468 9.900490 11.620990 6.945119 7.892250 23 C 6.761679 10.173106 11.209999 6.748225 7.941879 24 C 6.292625 9.281612 9.924421 5.601972 7.102978 25 C 4.975613 7.968007 8.993858 4.472870 6.096006 26 C 5.262913 2.374771 3.622062 2.357005 2.981356 27 C 6.428760 3.623327 2.346572 2.643818 3.598861 28 C 7.598649 4.075999 1.343643 4.028184 4.600490 29 C 7.840076 3.615121 2.350459 4.941543 5.076072 30 C 6.918877 2.342577 3.607318 4.793800 4.656581 31 C 5.594993 1.355361 4.064565 3.683346 3.647162 32 H 8.051518 6.905521 6.650713 4.770626 3.124370 33 H 6.774601 3.368906 4.859347 4.238294 2.133877 34 H 4.139397 4.783928 5.734598 0.973456 3.216662 35 H 2.846561 2.273656 6.228648 3.356643 4.118235 36 H 2.454867 7.222963 10.621035 6.053904 6.856280 37 H 4.433185 8.678538 11.348140 6.563321 7.238426 38 H 6.778922 10.754490 12.659615 7.962018 8.729918 39 H 7.115282 9.728650 9.771886 5.791089 7.436069 40 H 4.914281 7.362934 8.002456 3.636415 5.620224 41 H 6.572587 4.511695 2.587930 2.244593 3.714772 42 H 8.874384 4.501569 2.594488 5.984696 6.037975 43 H 7.356586 2.554678 4.505871 5.763222 5.391202 44 H 4.134037 2.332002 6.137461 3.359701 2.076119 45 H 3.535846 3.864940 6.737696 2.713974 2.043629 46 H 4.211069 4.653555 5.519114 2.609335 5.163137 47 H 3.469852 4.388014 6.611226 3.935037 5.954115 48 H 4.613329 3.478859 4.915205 3.342589 5.238932 6 7 8 9 10 6 N 0.000000 7 N 2.261764 0.000000 8 N 4.457477 6.417817 0.000000 9 N 9.114942 11.203430 7.625511 0.000000 10 C 1.319917 1.359455 5.741516 9.892376 0.000000 11 C 2.203846 1.320530 5.641809 11.270535 2.087304 12 C 2.435433 3.601299 3.344822 9.965758 3.472432 13 C 3.303266 4.372437 2.957925 9.973741 4.272707 14 C 4.627258 5.866872 2.475112 10.038987 5.723341 15 C 5.746287 6.874773 3.182907 10.375777 6.757402 16 C 4.744382 6.429151 1.302472 8.885837 6.003234 17 C 6.062651 8.059698 2.305017 7.760428 7.380990 18 C 5.260146 7.368629 1.379555 6.862751 6.565257 19 C 8.190534 10.336464 6.483220 1.159629 9.053620 20 C 5.623555 7.852047 2.463294 5.388066 6.849659 21 C 6.505756 8.759774 3.726228 4.831092 7.694041 22 C 7.214621 9.469568 4.871046 3.508359 8.294976 23 C 7.143136 9.352810 5.080243 2.595350 8.126754 24 C 6.346068 8.504542 4.247615 3.510226 7.326726 25 C 5.535509 7.715115 2.868398 4.833051 6.647858 26 C 4.006575 4.281254 4.423593 11.317523 4.601709 27 C 4.350078 4.329650 5.192326 11.495370 4.677696 28 C 5.415294 4.865625 6.543504 12.811105 5.495062 29 C 6.108981 5.333516 7.212119 13.893567 6.176634 30 C 5.870328 5.290363 6.683845 13.756058 6.119028 31 C 4.887488 4.783880 5.352504 12.532970 5.380877 32 H 2.098900 2.150926 6.372218 9.604055 1.080693 33 H 3.231976 2.147877 6.119721 12.209976 3.147025 34 H 3.242118 4.981547 1.940799 8.135409 4.357065 35 H 5.105699 6.107613 3.316843 10.932744 6.143371 36 H 6.932810 8.957438 3.347503 7.717193 8.240379 37 H 6.868400 9.080294 4.065238 5.634741 8.083606 38 H 8.032027 10.271897 5.828240 3.489408 9.082543 39 H 6.610857 8.651870 4.888018 3.492835 7.467579 40 H 5.150495 7.212324 2.524535 5.647060 6.232734 41 H 4.138659 4.396301 4.943443 10.696011 4.476094 42 H 7.045879 6.041513 8.286987 14.896696 6.986035 43 H 6.668724 5.973038 7.441501 14.664059 6.894219 44 H 3.259737 3.972897 4.040034 10.880727 4.124391 45 H 2.514047 4.193947 2.734518 9.118356 3.749490 46 H 5.639068 6.896657 3.003348 9.652883 6.632461 47 H 6.652304 7.873218 3.486020 10.573190 7.727604 48 H 6.077928 6.861604 4.185720 11.333202 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523782 0.000000 13 C 3.341535 1.553601 0.000000 14 C 4.761350 2.550062 1.564017 0.000000 15 C 5.836547 3.921465 2.559724 1.535489 0.000000 16 C 5.440334 2.967270 2.521424 1.506356 2.487644 17 C 7.216704 4.772928 4.810893 3.917130 4.685255 18 C 6.659954 4.353781 4.258027 3.669354 4.360629 19 C 10.316010 8.894419 8.894574 8.911549 9.277777 20 C 7.360397 5.317759 5.263864 4.932118 5.495759 21 C 8.329326 6.337242 6.494120 6.138179 6.787875 22 C 9.198729 7.409767 7.556961 7.334839 7.902941 23 C 9.201013 7.604874 7.592255 7.529713 7.943047 24 C 8.332506 6.780879 6.574125 6.590298 6.879103 25 C 7.369322 5.594829 5.325862 5.230667 5.568140 26 C 3.217652 2.512054 1.526220 2.538024 3.004525 27 C 3.593961 3.566065 2.532647 3.629533 3.683634 28 C 4.229353 4.700945 3.806239 4.779669 4.687693 29 C 4.541626 5.062578 4.350438 5.133974 5.129443 30 C 4.244086 4.382562 3.848969 4.427843 4.662502 31 C 3.587518 3.107814 2.563091 3.124987 3.627621 32 H 3.130642 4.458684 5.201433 6.631975 7.611576 33 H 1.080541 2.857333 3.530684 4.815010 5.834558 34 H 4.345866 2.647237 1.924666 2.497878 3.087458 35 H 4.881582 2.752486 2.166785 1.092310 2.155036 36 H 8.141417 5.731058 5.869920 4.953902 5.685268 37 H 8.568508 6.484883 6.781910 6.303508 7.068017 38 H 10.027081 8.262156 8.513417 8.264625 8.883889 39 H 8.584849 7.244919 6.919578 7.065974 7.216262 40 H 6.835342 5.128642 4.622346 4.608509 4.788763 41 H 3.890413 3.804437 2.724020 3.871450 3.834216 42 H 5.365239 6.107002 5.433253 6.185887 6.097841 43 H 4.904595 5.065696 4.698155 5.102136 5.375742 44 H 2.740756 1.090564 2.189753 2.811793 4.229984 45 H 3.310490 1.090401 2.180628 2.759205 4.195817 46 H 6.011763 4.217543 2.779043 2.168656 1.091933 47 H 6.795832 4.716852 3.511165 2.172414 1.092465 48 H 5.800253 4.243002 2.824107 2.173778 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.431737 0.000000 18 C 2.226551 1.365967 0.000000 19 C 7.735730 6.614290 5.703127 0.000000 20 C 3.596475 2.537623 1.474776 4.228439 0.000000 21 C 4.717132 3.035244 2.503645 3.719923 1.400002 22 C 5.973046 4.411930 3.775585 2.453664 2.420789 23 C 6.316892 5.203216 4.267415 1.435722 2.792718 24 C 5.538018 4.938908 3.764618 2.454450 2.420642 25 C 4.155259 3.756315 2.486680 3.721046 1.399561 26 C 3.866580 6.243083 5.750724 10.267196 6.753417 27 C 4.883254 7.243150 6.559584 10.510588 7.370856 28 C 6.139062 8.536697 7.913595 11.847424 8.752557 29 C 6.585618 8.990668 8.553568 12.890397 9.543723 30 C 5.873358 8.211446 7.955654 12.701645 9.082094 31 C 4.526559 6.845383 6.597941 11.457382 7.748666 32 H 6.796611 7.994601 7.090881 8.860418 7.165362 33 H 5.699600 7.613015 7.191174 11.224755 8.043398 34 H 2.465245 4.207891 3.188023 7.078478 3.782307 35 H 2.119899 4.265982 4.328713 9.791883 5.699128 36 H 3.490290 1.079725 2.208193 6.610643 2.939254 37 H 4.822931 2.753982 2.728932 4.585170 2.160671 38 H 6.860267 5.078141 4.649200 2.674171 3.403875 39 H 6.179616 5.875433 4.633413 2.675569 3.403743 40 H 3.776989 4.022142 2.685700 4.594805 2.150318 41 H 4.905731 7.147452 6.289594 9.754307 6.913950 42 H 7.651023 10.058599 9.631577 13.909558 10.615833 43 H 6.516148 8.768650 8.653594 13.591682 9.855030 44 H 3.360307 5.098397 4.953939 9.793013 6.062115 45 H 2.574942 3.925480 3.505326 8.033920 4.421717 46 H 2.772118 4.809067 4.204862 8.591968 5.104852 47 H 2.698044 4.502387 4.416656 9.465777 5.610535 48 H 3.440286 5.717255 5.413468 10.251324 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407740 1.399445 0.000000 24 C 2.788194 2.425553 1.398871 0.000000 25 C 2.413699 2.788618 2.407992 1.386175 0.000000 26 C 8.008856 9.046780 9.004958 7.912155 6.708768 27 C 8.684806 9.588737 9.348159 8.143116 7.066335 28 C 10.068025 10.972300 10.709371 9.484421 8.431746 29 C 10.821455 11.825403 11.689574 10.520261 9.386173 30 C 10.294534 11.398785 11.425350 10.350084 9.126731 31 C 8.937462 10.065924 10.152193 9.127229 7.871724 32 H 7.919180 8.351286 8.078337 7.332908 6.846329 33 H 9.042464 9.998671 10.057795 9.169928 8.123881 34 H 5.099922 5.985348 5.825251 4.716008 3.535709 35 H 6.793293 8.061705 8.386919 7.535453 6.162876 36 H 2.942328 4.261348 5.271678 5.279842 4.279988 37 H 1.084506 2.133683 3.385909 3.872448 3.401226 38 H 2.147354 1.083903 2.156617 3.407079 3.872491 39 H 3.872172 3.407215 2.156084 1.083988 2.147857 40 H 3.394846 3.872171 3.391277 2.142973 1.083568 41 H 8.246652 9.035673 8.663119 7.405408 6.430412 42 H 11.899587 12.892465 12.728804 11.539950 10.427666 43 H 11.020231 12.176649 12.286775 11.258032 10.001992 44 H 6.999187 8.152063 8.473570 7.721025 6.496372 45 H 5.339829 6.429073 6.726946 6.026253 4.851991 46 H 6.463773 7.450381 7.320540 6.160064 4.928858 47 H 6.816394 7.972955 8.115069 7.141554 5.825756 48 H 7.845074 8.947084 8.939393 7.825623 6.543496 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405878 1.385423 0.000000 29 C 2.824654 2.428640 1.385058 0.000000 30 C 2.442805 2.786060 2.381263 1.390395 0.000000 31 C 1.394820 2.379048 2.720954 2.393812 1.384215 32 H 5.574552 5.511074 6.296589 7.067294 7.117919 33 H 3.037231 3.513194 3.888192 3.882811 3.446641 34 H 3.197215 3.608330 4.992906 5.876625 5.635532 35 H 2.756883 4.038759 4.997399 5.053690 4.097571 36 H 7.296543 8.318193 9.606619 10.030020 9.206201 37 H 8.305370 9.121835 10.490376 11.129189 10.477994 38 H 10.017894 10.604538 11.988863 12.811733 12.339418 39 H 8.140776 8.187647 9.476353 10.605196 10.576438 40 H 5.904445 6.147427 7.491319 8.494852 8.326442 41 H 2.145573 1.081623 2.146361 3.402941 3.867579 42 H 3.907608 3.404248 2.147029 1.083150 2.162597 43 H 3.409826 3.868995 3.377969 2.162629 1.083438 44 H 2.747563 3.985983 4.920543 4.979042 4.051728 45 H 3.461119 4.469665 5.690242 6.120093 5.428679 46 H 3.332190 3.679031 4.773047 5.479092 5.251238 47 H 4.011524 4.744359 5.669559 5.993681 5.429860 48 H 2.669557 3.206353 3.959033 4.274818 3.880571 31 32 33 34 35 31 C 0.000000 32 H 6.419807 0.000000 33 H 2.988912 4.161561 0.000000 34 H 4.435696 4.992546 4.912253 0.000000 35 H 2.821865 7.125995 4.730299 3.499206 0.000000 36 H 7.842641 8.806074 8.543830 5.247521 5.211208 37 H 9.099111 8.375551 9.216720 5.629849 6.805374 38 H 10.992110 9.095926 10.832048 7.005798 8.928888 39 H 9.429624 7.383438 9.447162 5.001518 8.073542 40 H 7.129156 6.497372 7.548335 2.761112 5.623717 41 H 3.366821 5.165102 4.087988 3.167147 4.521533 42 H 3.386803 7.828589 4.644914 6.929774 6.061302 43 H 2.135320 7.911937 3.973303 6.557229 4.569992 44 H 2.816073 5.159449 2.707826 3.629753 2.568614 45 H 4.111709 4.597354 3.801699 2.534947 3.067951 46 H 4.260373 7.379175 6.166093 2.658109 3.061189 47 H 4.435865 8.580244 6.760164 3.902163 2.514690 48 H 3.080439 7.836331 5.637141 3.751784 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336874 0.000000 38 H 4.727196 2.458516 0.000000 39 H 6.290348 4.956387 4.301590 0.000000 40 H 4.745870 4.297049 4.956052 2.473167 0.000000 41 H 8.223162 8.795281 10.073751 7.347413 5.466859 42 H 11.094031 12.212277 13.883234 11.584296 9.516720 43 H 9.714148 11.119788 13.085401 11.536956 9.243424 44 H 5.988784 7.001193 8.948488 8.246048 6.077768 45 H 4.831282 5.443162 7.241193 6.601914 4.560864 46 H 5.820140 6.901652 8.477861 6.381054 4.040563 47 H 5.394559 7.007924 8.907634 7.552219 5.154037 48 H 6.715154 8.126623 9.938004 8.087009 5.700623 41 42 43 44 45 41 H 0.000000 42 H 4.287544 0.000000 43 H 4.950592 2.519693 0.000000 44 H 4.468245 5.975751 4.531905 0.000000 45 H 4.538777 7.175121 6.084252 1.772619 0.000000 46 H 3.518441 6.439575 6.085954 4.761997 4.407007 47 H 4.912944 6.913863 6.010765 4.912885 4.850460 48 H 3.563758 5.176638 4.579385 4.426444 4.754070 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774082 1.771556 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322635 0.0729788 0.0655166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5601457455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5176925095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000188 0.000145 -0.000219 Rot= 1.000000 -0.000007 0.000005 -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 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2953 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 6 cycles NFock= 6 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 0.000002581 -0.000001027 0.000009578 2 9 0.000006687 0.000002328 -0.000004250 3 9 0.000000393 0.000001358 0.000000277 4 8 -0.000006049 0.000003181 0.000002809 5 7 0.000006921 -0.000001809 0.000000351 6 7 0.000007415 -0.000008161 0.000007045 7 7 -0.000002637 0.000000931 -0.000005428 8 7 0.000013027 -0.000009561 -0.000002321 9 7 0.000012416 -0.000004275 0.000004467 10 6 -0.000014106 -0.000005363 -0.000004639 11 6 0.000009422 0.000017016 -0.000015271 12 6 -0.000004458 0.000004926 -0.000003340 13 6 0.000015953 -0.000003843 -0.000012267 14 6 -0.000012758 -0.000003438 -0.000006745 15 6 0.000005201 -0.000005150 -0.000002414 16 6 -0.000000272 0.000005910 0.000000065 17 6 0.000008058 -0.000006278 -0.000002885 18 6 -0.000012210 0.000003606 0.000006533 19 6 0.000000307 -0.000015927 0.000009952 20 6 -0.000004933 0.000006862 -0.000002035 21 6 -0.000008963 -0.000002939 -0.000002723 22 6 -0.000005631 0.000003723 0.000007132 23 6 -0.000000756 0.000007238 -0.000005512 24 6 0.000004219 -0.000002842 -0.000019623 25 6 -0.000001306 0.000000378 -0.000000588 26 6 -0.000010790 0.000020847 -0.000005730 27 6 -0.000012479 0.000003489 0.000010499 28 6 0.000020207 -0.000013910 -0.000009143 29 6 -0.000017357 0.000012443 0.000010152 30 6 -0.000012333 0.000003583 0.000009480 31 6 0.000013617 -0.000009623 0.000000634 32 1 -0.000001801 -0.000001556 0.000002763 33 1 0.000003825 -0.000007228 0.000010729 34 1 0.000002435 -0.000004036 -0.000000212 35 1 0.000002908 -0.000000424 0.000004056 36 1 -0.000004381 0.000001734 0.000000794 37 1 -0.000001025 0.000000734 -0.000001498 38 1 -0.000000911 0.000000052 0.000001013 39 1 -0.000001551 -0.000002054 -0.000002283 40 1 -0.000000978 -0.000000101 -0.000004027 41 1 0.000003575 -0.000004652 -0.000001828 42 1 0.000000747 0.000002430 -0.000008710 43 1 0.000005511 0.000000030 -0.000000078 44 1 0.000000526 0.000002110 0.000002257 45 1 -0.000000959 -0.000004987 0.000011839 46 1 -0.000003478 0.000003763 0.000003542 47 1 -0.000000940 0.000005008 0.000003327 48 1 -0.000002890 0.000005504 0.000004254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020847 RMS 0.000007182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025738 RMS 0.000004726 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= 3.20D-09 DEPred=-1.14D-08 R=-2.81D-01 Trust test=-2.81D-01 RLast= 1.39D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00037 0.00042 0.00111 0.00178 Eigenvalues --- 0.00471 0.00585 0.00817 0.00938 0.01120 Eigenvalues --- 0.01282 0.01428 0.01527 0.01750 0.01799 Eigenvalues --- 0.01868 0.02004 0.02023 0.02031 0.02092 Eigenvalues --- 0.02102 0.02146 0.02191 0.02208 0.02216 Eigenvalues --- 0.02270 0.02320 0.02440 0.02561 0.02739 Eigenvalues --- 0.02932 0.03107 0.03613 0.03942 0.04187 Eigenvalues --- 0.04270 0.04477 0.04778 0.05193 0.05304 Eigenvalues --- 0.05428 0.05652 0.05908 0.06037 0.06711 Eigenvalues --- 0.07256 0.07908 0.08118 0.08689 0.08914 Eigenvalues --- 0.09723 0.11616 0.12054 0.12970 0.13542 Eigenvalues --- 0.13753 0.14216 0.14537 0.14915 0.15158 Eigenvalues --- 0.15610 0.15690 0.15810 0.15932 0.16212 Eigenvalues --- 0.16340 0.17344 0.17882 0.18360 0.19109 Eigenvalues --- 0.19829 0.20427 0.21211 0.21730 0.22044 Eigenvalues --- 0.22117 0.22711 0.22830 0.23419 0.23447 Eigenvalues --- 0.23997 0.24563 0.24775 0.25093 0.26299 Eigenvalues --- 0.26952 0.27292 0.27841 0.28211 0.29362 Eigenvalues --- 0.30328 0.31296 0.31614 0.32185 0.33255 Eigenvalues --- 0.33597 0.33989 0.34422 0.34619 0.34726 Eigenvalues --- 0.35107 0.35295 0.35337 0.35436 0.35570 Eigenvalues --- 0.35693 0.35704 0.35873 0.36226 0.36260 Eigenvalues --- 0.36841 0.37110 0.37920 0.38610 0.38972 Eigenvalues --- 0.40393 0.41418 0.42690 0.43648 0.44516 Eigenvalues --- 0.45018 0.45669 0.46616 0.47069 0.47285 Eigenvalues --- 0.47762 0.48488 0.49270 0.49893 0.50732 Eigenvalues --- 0.51365 0.52606 0.53184 0.54938 0.59375 Eigenvalues --- 0.59995 0.63236 1.26319 Eigenvalue 1 is 1.29D-10 Eigenvector: D63 D67 D65 D101 D64 1 -0.29797 -0.25335 -0.24067 -0.21067 -0.18856 D16 D52 D102 D14 D106 1 0.18464 0.17733 -0.17054 0.16494 0.14955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-9.91749449D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02500 0.02689 0.41927 0.59571 -0.06688 Iteration 1 RMS(Cart)= 0.00036877 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 0.00000 0.00001 -0.00002 -0.00001 3.27706 R2 3.24745 -0.00001 -0.00002 -0.00005 -0.00007 3.24738 R3 2.56126 -0.00001 -0.00001 0.00001 0.00000 2.56126 R4 2.53912 0.00000 -0.00001 -0.00001 -0.00002 2.53909 R5 2.65190 0.00000 -0.00001 0.00000 -0.00001 2.65189 R6 1.83957 0.00000 0.00000 -0.00001 -0.00001 1.83955 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54156 0.00001 0.00002 -0.00005 -0.00003 2.54153 R9 2.73367 0.00000 0.00001 0.00001 0.00002 2.73369 R10 2.49428 -0.00001 -0.00001 0.00006 0.00004 2.49432 R11 2.56900 0.00001 0.00001 -0.00001 0.00000 2.56899 R12 2.49544 -0.00001 -0.00002 0.00003 0.00001 2.49545 R13 2.46132 0.00001 0.00001 0.00003 0.00004 2.46136 R14 2.60698 0.00001 0.00002 -0.00002 0.00000 2.60698 R15 2.19138 0.00001 0.00001 -0.00001 0.00000 2.19139 R16 2.04221 0.00000 0.00000 -0.00001 -0.00002 2.04220 R17 2.04193 -0.00001 -0.00003 0.00003 0.00000 2.04193 R18 2.93588 0.00000 0.00001 0.00004 0.00006 2.93594 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06087 R20 2.06056 0.00001 0.00003 -0.00003 0.00000 2.06056 R21 2.95556 0.00001 0.00003 -0.00011 -0.00008 2.95549 R22 2.88414 0.00001 0.00001 -0.00003 -0.00003 2.88411 R23 2.90165 -0.00001 -0.00002 0.00002 0.00001 2.90166 R24 2.84660 0.00000 0.00001 0.00001 0.00002 2.84662 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06345 0.00000 -0.00001 0.00006 0.00005 2.06350 R27 2.06446 0.00000 -0.00001 0.00001 0.00001 2.06447 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58130 -0.00001 -0.00002 -0.00001 -0.00003 2.58128 R30 2.04038 0.00000 0.00001 -0.00002 -0.00002 2.04037 R31 2.78692 -0.00001 -0.00002 -0.00003 -0.00005 2.78687 R32 2.71312 0.00003 0.00006 0.00007 0.00013 2.71325 R33 2.64562 0.00000 0.00000 -0.00003 -0.00003 2.64559 R34 2.64479 0.00000 0.00001 -0.00007 -0.00007 2.64472 R35 2.61838 0.00001 0.00002 0.00002 0.00003 2.61841 R36 2.04942 0.00000 0.00000 -0.00002 -0.00002 2.04940 R37 2.64457 0.00002 0.00003 0.00000 0.00003 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64348 0.00002 0.00004 0.00002 0.00006 2.64354 R40 2.61949 0.00000 0.00000 0.00003 0.00002 2.61952 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63359 0.00000 0.00000 0.00008 0.00008 2.63367 R44 2.63583 -0.00001 -0.00004 0.00005 0.00001 2.63583 R45 2.61807 0.00001 0.00002 -0.00003 -0.00002 2.61805 R46 2.04397 0.00001 0.00001 0.00001 0.00003 2.04400 R47 2.61738 0.00002 0.00004 -0.00005 -0.00001 2.61737 R48 2.62747 0.00000 -0.00001 -0.00003 -0.00004 2.62743 R49 2.04686 0.00001 0.00003 -0.00003 0.00000 2.04685 R50 2.61579 -0.00001 -0.00001 0.00000 -0.00001 2.61578 R51 2.04740 0.00000 -0.00001 -0.00001 -0.00002 2.04738 A1 1.56289 0.00000 0.00001 -0.00001 0.00000 1.56289 A2 1.86314 0.00001 0.00003 0.00002 0.00004 1.86319 A3 1.91280 0.00001 0.00001 -0.00003 -0.00002 1.91278 A4 2.11052 0.00000 0.00000 0.00002 0.00001 2.11054 A5 2.25784 0.00000 0.00000 0.00002 0.00002 2.25786 A6 1.78764 -0.00001 -0.00002 0.00002 0.00000 1.78763 A7 1.78549 -0.00001 -0.00001 -0.00001 -0.00003 1.78546 A8 1.95829 -0.00001 -0.00003 -0.00005 -0.00008 1.95821 A9 2.00978 0.00001 0.00003 -0.00003 0.00000 2.00978 A10 2.12251 -0.00001 -0.00003 0.00003 0.00000 2.12250 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00005 0.00005 1.92910 A13 2.14430 -0.00001 -0.00005 0.00000 -0.00005 2.14425 A14 2.20981 0.00001 0.00005 -0.00004 0.00001 2.20982 A15 1.95467 -0.00001 -0.00001 0.00000 -0.00002 1.95466 A16 1.90276 0.00000 -0.00001 -0.00008 -0.00008 1.90268 A17 1.85838 0.00000 0.00001 0.00006 0.00007 1.85845 A18 1.93026 0.00000 0.00003 0.00000 0.00003 1.93029 A19 1.91788 0.00000 -0.00002 -0.00003 -0.00006 1.91782 A20 1.89778 0.00000 0.00001 0.00005 0.00006 1.89784 A21 1.91470 0.00000 -0.00001 0.00003 0.00002 1.91472 A22 1.92935 0.00000 0.00000 0.00005 0.00004 1.92940 A23 1.86858 0.00000 0.00003 -0.00003 0.00000 1.86858 A24 1.91568 -0.00001 -0.00003 -0.00011 -0.00013 1.91554 A25 1.90765 0.00000 0.00002 -0.00008 -0.00005 1.90759 A26 1.92728 0.00001 -0.00001 0.00013 0.00012 1.92741 A27 1.94335 0.00000 0.00000 -0.00002 -0.00003 1.94333 A28 1.92681 0.00000 0.00001 0.00000 0.00001 1.92682 A29 1.88490 0.00000 -0.00001 0.00003 0.00003 1.88493 A30 1.91512 0.00000 -0.00003 -0.00006 -0.00009 1.91503 A31 1.90279 0.00000 0.00003 0.00002 0.00005 1.90284 A32 1.88969 0.00000 -0.00001 0.00004 0.00003 1.88972 A33 1.92181 0.00000 -0.00002 0.00004 0.00002 1.92183 A34 1.92644 0.00000 -0.00004 0.00001 -0.00003 1.92642 A35 1.92851 -0.00001 -0.00003 0.00001 -0.00003 1.92848 A36 1.89916 0.00000 0.00002 -0.00002 0.00000 1.89916 A37 1.89591 0.00001 0.00005 -0.00001 0.00004 1.89595 A38 1.89128 0.00000 0.00002 -0.00003 -0.00001 1.89127 A39 1.98455 0.00000 0.00000 0.00002 0.00003 1.98458 A40 2.14464 -0.00001 -0.00003 -0.00008 -0.00010 2.14454 A41 2.15391 0.00001 0.00002 0.00005 0.00008 2.15398 A42 1.92602 0.00000 -0.00001 0.00001 0.00000 1.92603 A43 2.11063 0.00000 -0.00003 -0.00007 -0.00011 2.11052 A44 2.24630 0.00001 0.00004 0.00006 0.00011 2.24641 A45 1.99291 0.00001 0.00002 0.00002 0.00004 1.99295 A46 2.08171 -0.00001 -0.00002 -0.00006 -0.00008 2.08163 A47 2.20851 0.00000 0.00000 0.00004 0.00004 2.20855 A48 2.11368 0.00000 0.00000 0.00003 0.00003 2.11371 A49 2.09043 -0.00001 -0.00001 -0.00003 -0.00004 2.09039 A50 2.07908 0.00001 0.00001 0.00000 0.00001 2.07909 A51 2.10651 0.00000 0.00000 0.00002 0.00002 2.10652 A52 2.09974 0.00000 -0.00001 0.00001 0.00000 2.09974 A53 2.07678 0.00000 0.00002 -0.00003 -0.00002 2.07676 A54 2.08841 0.00000 0.00000 -0.00003 -0.00003 2.08839 A55 2.10002 0.00000 -0.00001 0.00007 0.00006 2.10007 A56 2.09472 0.00000 0.00001 -0.00004 -0.00003 2.09468 A57 2.09196 0.00000 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0.00001 0.00826 D84 -3.13919 0.00000 -0.00002 0.00002 0.00000 -3.13919 D85 0.00734 0.00000 -0.00006 0.00007 0.00001 0.00735 D86 3.13906 0.00000 -0.00005 0.00011 0.00007 3.13913 D87 -3.11525 0.00000 -0.00001 0.00001 0.00000 -3.11525 D88 0.01647 0.00000 0.00001 0.00005 0.00006 0.01653 D89 3.13883 0.00000 0.00007 -0.00006 0.00001 3.13884 D90 0.00107 0.00000 0.00002 0.00001 0.00002 0.00109 D91 0.00708 0.00000 0.00005 -0.00010 -0.00005 0.00703 D92 -3.13068 0.00000 0.00000 -0.00003 -0.00003 -3.13071 D93 3.14071 0.00000 -0.00002 -0.00001 -0.00003 3.14068 D94 0.00187 0.00000 -0.00002 -0.00006 -0.00008 0.00179 D95 -0.00472 0.00000 0.00003 -0.00007 -0.00004 -0.00476 D96 3.13962 0.00000 0.00003 -0.00012 -0.00009 3.13953 D97 -0.00001 0.00000 -0.00004 0.00006 0.00002 0.00001 D98 -3.13573 0.00000 -0.00003 0.00006 0.00003 -3.13570 D99 3.13883 0.00000 -0.00004 0.00011 0.00007 3.13890 D100 0.00311 0.00000 -0.00002 0.00010 0.00008 0.00319 D101 -3.10859 0.00000 -0.00006 0.00031 0.00025 -3.10834 D102 0.02610 0.00000 -0.00002 0.00025 0.00023 0.02633 D103 0.00129 0.00000 0.00005 0.00012 0.00017 0.00146 D104 3.13597 0.00000 0.00009 0.00006 0.00015 3.13613 D105 -0.02366 0.00000 0.00006 -0.00021 -0.00015 -0.02381 D106 3.10725 0.00000 0.00004 -0.00024 -0.00021 3.10705 D107 -3.13273 0.00000 -0.00005 -0.00002 -0.00006 -3.13279 D108 -0.00181 0.00000 -0.00007 -0.00005 -0.00012 -0.00193 D109 3.13983 0.00000 -0.00002 -0.00020 -0.00023 3.13961 D110 0.00008 0.00000 0.00001 -0.00010 -0.00009 -0.00001 D111 0.00520 0.00000 -0.00006 -0.00014 -0.00020 0.00500 D112 -3.13455 0.00000 -0.00002 -0.00004 -0.00007 -3.13462 D113 -3.14075 0.00000 -0.00002 0.00009 0.00008 -3.14067 D114 -0.00017 0.00000 0.00004 0.00013 0.00017 0.00000 D115 -0.00100 0.00000 -0.00005 -0.00001 -0.00006 -0.00106 D116 3.13958 0.00000 0.00001 0.00003 0.00004 3.13962 D117 0.00051 0.00000 0.00003 0.00008 0.00011 0.00062 D118 3.14120 0.00000 0.00002 0.00008 0.00009 3.14129 D119 -3.14006 0.00000 -0.00003 0.00005 0.00002 -3.14005 D120 0.00063 0.00000 -0.00004 0.00004 -0.00001 0.00063 D121 3.13202 0.00000 0.00001 -0.00009 -0.00008 3.13194 D122 0.00092 0.00000 0.00004 -0.00006 -0.00002 0.00090 D123 -0.00869 0.00000 0.00002 -0.00008 -0.00006 -0.00875 D124 -3.13979 0.00000 0.00005 -0.00005 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001482 0.000006 NO RMS Displacement 0.000369 0.000004 NO Predicted change in Energy=-1.397744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991811 7.925938 6.673041 2 9 0 -2.016783 10.808328 2.836136 3 9 0 2.402402 9.484522 -0.008316 4 8 0 1.073343 8.395016 4.459990 5 7 0 1.118651 11.162670 5.088239 6 7 0 2.140852 10.899967 5.933469 7 7 0 2.716541 12.529490 4.474394 8 7 0 -0.509366 7.358304 6.484998 9 7 0 3.786939 4.284588 11.984182 10 6 0 3.070239 11.744103 5.526143 11 6 0 1.482700 12.129269 4.226866 12 6 0 -0.106040 10.394563 5.141316 13 6 0 -0.065603 9.168421 4.188055 14 6 0 -1.364116 8.315584 4.368492 15 6 0 -1.368708 7.099364 3.431196 16 6 0 -1.496702 7.856865 5.797177 17 6 0 -2.208070 7.236921 8.038340 18 6 0 -0.889387 7.009191 7.764404 19 6 0 2.997138 4.747919 11.272646 20 6 0 0.111186 6.432892 8.681800 21 6 0 -0.107035 6.404031 10.064371 22 6 0 0.833505 5.849490 10.917459 23 6 0 2.017996 5.320556 10.392382 24 6 0 2.251887 5.352683 9.013548 25 6 0 1.302031 5.905966 8.169054 26 6 0 0.056739 9.654201 2.746406 27 6 0 1.182373 9.332261 1.990335 28 6 0 1.305004 9.809569 0.695534 29 6 0 0.341371 10.608975 0.103307 30 6 0 -0.787269 10.936552 0.846280 31 6 0 -0.908065 10.458227 2.139589 32 1 0 4.035660 11.799681 6.008588 33 1 0 0.825837 12.504993 3.455549 34 1 0 0.919093 7.960116 5.317119 35 1 0 -2.220674 8.950745 4.131827 36 1 0 -2.756302 7.023410 8.943680 37 1 0 -1.009907 6.833041 10.484973 38 1 0 0.659417 5.832367 11.987156 39 1 0 3.171147 4.943939 8.609915 40 1 0 1.477313 5.927645 7.099978 41 1 0 1.958642 8.715284 2.422406 42 1 0 0.472610 10.965166 -0.911145 43 1 0 -1.573115 11.558550 0.434726 44 1 0 -0.944948 11.045791 4.893378 45 1 0 -0.216176 10.058839 6.172882 46 1 0 -0.486146 6.482391 3.612314 47 1 0 -2.262367 6.493644 3.598421 48 1 0 -1.361388 7.420978 2.387357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897009 0.000000 3 F 8.727385 5.419647 0.000000 4 O 4.652215 4.243802 4.787398 0.000000 5 N 5.466620 3.876658 5.517161 2.838426 0.000000 6 N 5.977963 5.185345 6.113649 3.096046 1.352154 7 N 7.655849 5.296286 5.428186 4.449066 2.190492 8 N 2.553449 5.243011 7.427134 2.771352 4.367445 9 N 9.349818 12.646308 13.144438 8.992924 10.098604 10 C 7.255495 5.830061 6.015144 4.042359 2.082912 11 C 6.608556 3.990664 5.077135 3.763850 1.344919 12 C 4.094871 3.022581 5.799928 2.419368 1.446608 13 C 4.035048 2.885148 4.878575 1.403319 2.487935 14 C 2.848186 2.997977 5.891479 2.440468 3.845526 15 C 3.718501 3.811891 5.633870 2.949702 5.044125 16 C 1.734145 4.213001 7.180253 2.946661 4.274460 17 C 1.718439 6.313039 9.542370 4.991337 5.931414 18 C 2.540016 6.323946 8.796495 4.085581 5.333429 19 C 8.192904 11.534412 12.249458 7.963328 9.106296 20 C 3.986588 7.605556 9.491061 4.753878 6.024904 21 C 4.705236 8.677116 10.828006 6.063531 6.993486 22 C 6.079454 9.900606 11.620992 6.945224 7.892465 23 C 6.761632 10.173098 11.209857 6.748181 7.941854 24 C 6.292534 9.281488 9.924151 5.601754 7.102691 25 C 4.975482 7.967917 8.993679 4.472676 6.095735 26 C 5.262985 2.374775 3.622074 2.356990 2.981161 27 C 6.428786 3.623362 2.346542 2.643768 3.598814 28 C 7.598768 4.076023 1.343631 4.028120 4.600159 29 C 7.840293 3.615105 2.350469 4.941465 5.075459 30 C 6.919173 2.342579 3.607315 4.793765 4.655951 31 C 5.595237 1.355361 4.064578 3.683351 3.646691 32 H 8.051878 6.905020 6.650611 4.771292 3.124383 33 H 6.774544 3.367913 4.858721 4.238169 2.133834 34 H 4.139428 4.784032 5.734481 0.973448 3.216918 35 H 2.846516 2.273984 6.228847 3.356646 4.118061 36 H 2.454754 7.223197 10.621089 6.054003 6.856614 37 H 4.433192 8.678791 11.348274 6.563545 7.238866 38 H 6.778962 10.754692 12.659683 7.962207 8.730297 39 H 7.115185 9.728423 9.771478 5.790734 7.435560 40 H 4.914114 7.362752 8.002188 3.636021 5.619717 41 H 6.572515 4.511763 2.587868 2.244565 3.715097 42 H 8.874627 4.501532 2.594515 5.984617 6.037300 43 H 7.356980 2.554691 4.505842 5.763197 5.390502 44 H 4.134046 2.331837 6.137501 3.359752 2.076072 45 H 3.536040 3.864944 6.737507 2.713884 2.043687 46 H 4.210728 4.653926 5.519553 2.609347 5.163210 47 H 3.469415 4.388381 6.611654 3.935031 5.954044 48 H 4.613063 3.479236 4.915646 3.342524 5.238856 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457713 6.417957 0.000000 9 N 9.115040 11.203619 7.625417 0.000000 10 C 1.319940 1.359453 5.741794 9.892637 0.000000 11 C 2.203824 1.320534 5.641772 11.270514 2.087284 12 C 2.435460 3.601342 3.344701 9.965536 3.472478 13 C 3.303508 4.372540 2.957938 9.973641 4.272953 14 C 4.627417 5.866855 2.475193 10.038975 5.723496 15 C 5.746561 6.874866 3.182959 10.375800 6.757711 16 C 4.744559 6.429199 1.302496 8.885779 6.003418 17 C 6.063126 8.060074 2.305038 7.760546 7.381488 18 C 5.260495 7.368893 1.379557 6.862799 6.565656 19 C 8.190709 10.336721 6.483152 1.159631 9.053961 20 C 5.623844 7.852302 2.463212 5.388144 6.850045 21 C 6.506211 8.760232 3.726180 4.831226 7.694605 22 C 7.215028 9.470022 4.870989 3.508503 8.295525 23 C 7.143306 9.353036 5.080120 2.595423 8.127081 24 C 6.345988 8.504492 4.247422 3.510253 7.326796 25 C 5.535477 7.715078 2.868186 4.833098 6.647961 26 C 4.006599 4.281096 4.423651 11.317404 4.601719 27 C 4.350251 4.329722 5.192348 11.495205 4.677922 28 C 5.415124 4.865202 6.543586 12.810893 5.494839 29 C 6.108485 5.332561 7.212253 13.893343 6.175952 30 C 5.869815 5.289362 6.684028 13.755903 6.118303 31 C 4.887183 4.783222 5.352669 12.532872 5.380440 32 H 2.098911 2.150918 6.372602 9.604489 1.080685 33 H 3.231944 2.147884 6.119537 12.209863 3.147007 34 H 3.242731 4.981986 1.940776 8.135341 4.357714 35 H 5.105711 6.107443 3.316905 10.932699 6.143348 36 H 6.933337 8.957870 3.347535 7.717500 8.240939 37 H 6.869014 9.080914 4.065248 5.634889 8.084313 38 H 8.032579 10.272527 5.828231 3.489559 9.083246 39 H 6.610532 8.651577 4.887802 3.492795 7.467400 40 H 5.150244 7.212055 2.524258 5.647075 6.232620 41 H 4.139276 4.396958 4.943390 10.695854 4.476894 42 H 7.045284 6.040395 8.287138 14.896455 6.985206 43 H 6.668092 5.971833 7.441735 14.663923 6.893308 44 H 3.259634 3.972834 4.039870 10.880447 4.124289 45 H 2.514039 4.194021 2.734276 9.118010 3.749521 46 H 5.639490 6.896941 3.003343 9.652863 6.632965 47 H 6.652553 7.873264 3.486112 10.573316 7.727879 48 H 6.078154 6.861641 4.185753 11.333193 6.941232 11 12 13 14 15 11 C 0.000000 12 C 2.523790 0.000000 13 C 3.341462 1.553630 0.000000 14 C 4.761157 2.549935 1.563977 0.000000 15 C 5.836399 3.921374 2.559670 1.535492 0.000000 16 C 5.440234 2.967154 2.521408 1.506368 2.487581 17 C 7.216937 4.773047 4.810982 3.917085 4.685000 18 C 6.660042 4.353730 4.258071 3.669366 4.360570 19 C 10.316049 8.894241 8.894530 8.911572 9.277836 20 C 7.360448 5.317617 5.263850 4.932106 5.495736 21 C 8.329590 6.337256 6.494202 6.138186 6.787807 22 C 9.198974 7.409742 7.557023 7.334857 7.902915 23 C 9.201016 7.604655 7.592176 7.529683 7.943049 24 C 8.332232 6.780454 6.573888 6.590205 6.879118 25 C 7.369056 5.594405 5.325636 5.230571 5.568155 26 C 3.217311 2.512017 1.526205 2.538087 3.004667 27 C 3.593816 3.566114 2.532639 3.629582 3.683738 28 C 4.228816 4.700876 3.806223 4.779833 4.688047 29 C 4.540667 5.062379 4.350400 5.134211 5.129969 30 C 4.243077 4.382369 3.848967 4.428115 4.663032 31 C 3.586762 3.107677 2.563114 3.125206 3.628002 32 H 3.130618 4.458722 5.201753 6.632227 7.612038 33 H 1.080540 2.857293 3.530431 4.814615 5.834162 34 H 4.346048 2.647326 1.924686 2.497858 3.087335 35 H 4.881293 2.752336 2.166765 1.092306 2.155073 36 H 8.141699 5.731189 5.870000 4.953810 5.684951 37 H 8.568957 6.485066 6.782101 6.303550 7.067916 38 H 10.027505 8.262269 8.513571 8.264690 8.883863 39 H 8.584343 7.244339 6.919224 7.065852 7.216320 40 H 6.834833 5.128033 4.621961 4.608360 4.788812 41 H 3.890744 3.804650 2.724044 3.871398 3.834072 42 H 5.364194 6.106776 5.433213 6.186147 6.098426 43 H 4.903473 5.065487 4.698168 5.102453 5.376333 44 H 2.740736 1.090568 2.189805 2.811626 4.229874 45 H 3.310565 1.090399 2.180610 2.759082 4.195672 46 H 6.011760 4.217513 2.779044 2.168693 1.091959 47 H 6.795641 4.716719 3.511106 2.172401 1.092469 48 H 5.800054 4.242923 2.824026 2.173757 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431704 0.000000 18 C 2.226514 1.365952 0.000000 19 C 7.735691 6.614383 5.703174 0.000000 20 C 3.596394 2.537607 1.474748 4.228515 0.000000 21 C 4.717080 3.035269 2.503626 3.720017 1.399984 22 C 5.972999 4.411969 3.775582 2.453757 2.420801 23 C 6.316793 5.203230 4.267392 1.435792 2.792724 24 C 5.537860 4.938887 3.764569 2.454519 2.420642 25 C 4.155084 3.756240 2.486597 3.721121 1.399526 26 C 3.866626 6.243169 5.750786 10.267148 6.753421 27 C 4.883266 7.243198 6.559628 10.510512 7.370853 28 C 6.139167 8.536802 7.913684 11.847317 8.752576 29 C 6.585801 8.990836 8.553690 12.890275 9.543751 30 C 5.873598 8.211679 7.955818 12.701576 9.082156 31 C 4.526757 6.845589 6.598086 11.457354 7.748724 32 H 6.796876 7.995176 7.091387 8.860935 7.165890 33 H 5.699343 7.613090 7.191110 11.224694 8.043310 34 H 2.465195 4.207993 3.188113 7.078473 3.782354 35 H 2.119929 4.265934 4.328692 9.791864 5.699071 36 H 3.490231 1.079715 2.208226 6.610902 2.939350 37 H 4.822926 2.754038 2.728928 4.585256 2.160648 38 H 6.860268 5.078229 4.649230 2.674227 3.403904 39 H 6.179438 5.875410 4.633368 2.675601 3.403750 40 H 3.776764 4.022036 2.685604 4.594864 2.150288 41 H 4.905646 7.147430 6.289592 9.754240 6.913929 42 H 7.651230 10.058784 9.631715 13.909428 10.615872 43 H 6.516456 8.768956 8.653805 13.591631 9.855124 44 H 3.360139 5.098407 4.953789 9.792768 6.061881 45 H 2.574799 3.925658 3.505211 8.033607 4.421462 46 H 2.772008 4.808746 4.204756 8.591993 5.104796 47 H 2.697989 4.502031 4.416591 9.465922 5.610543 48 H 3.440230 5.717023 5.413408 10.251358 6.539480 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407751 1.399462 0.000000 24 C 2.788203 2.425593 1.398900 0.000000 25 C 2.413662 2.788627 2.408007 1.386188 0.000000 26 C 8.008935 9.046840 9.004885 7.911940 6.708587 27 C 8.684881 9.588793 9.348071 8.142875 7.066143 28 C 10.068100 10.972342 10.709269 9.484185 8.431585 29 C 10.821525 11.825429 11.689461 10.520032 9.386023 30 C 10.294643 11.398850 11.425278 10.349895 9.126609 31 C 8.937579 10.066009 10.152147 9.127058 7.871598 32 H 7.919870 8.351981 8.078841 7.333172 6.846621 33 H 9.042595 9.998794 10.057685 9.169543 8.123488 34 H 5.100073 5.985473 5.825217 4.715786 3.535493 35 H 6.793254 8.061675 8.386843 7.535320 6.162737 36 H 2.942481 4.261527 5.271847 5.279978 4.280046 37 H 1.084497 2.133679 3.385909 3.872448 3.401177 38 H 2.147406 1.083905 2.156615 3.407110 3.872502 39 H 3.872181 3.407250 2.156105 1.083988 2.147894 40 H 3.394808 3.872177 3.391286 2.142964 1.083567 41 H 8.246729 9.035742 8.663037 7.405149 6.430192 42 H 11.899660 12.892489 12.728691 11.539728 10.427534 43 H 11.020368 12.176736 12.286723 11.257869 10.001900 44 H 6.999086 8.151933 8.473276 7.720560 6.495905 45 H 5.339777 6.428955 6.726591 6.025664 4.851393 46 H 6.463660 7.450315 7.320513 6.160064 4.928866 47 H 6.816304 7.972934 8.115143 7.141700 5.825889 48 H 7.845006 8.947054 8.939375 7.825599 6.543476 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405905 1.385414 0.000000 29 C 2.824638 2.428612 1.385053 0.000000 30 C 2.442796 2.786055 2.381264 1.390375 0.000000 31 C 1.394823 2.379077 2.720979 2.393796 1.384209 32 H 5.574651 5.511421 6.296473 7.066675 7.117237 33 H 3.036679 3.512862 3.887492 3.881639 3.445346 34 H 3.197209 3.608267 4.992840 5.876568 5.635534 35 H 2.756964 4.038845 4.997608 5.053986 4.097914 36 H 7.296606 8.318230 9.606705 10.030156 9.206392 37 H 8.305546 9.122010 10.490550 11.129358 10.478205 38 H 10.018039 10.604676 11.988980 12.811830 12.339559 39 H 8.140445 8.187273 9.475984 10.604841 10.576129 40 H 5.904138 6.147101 7.491056 8.494623 8.326237 41 H 2.145641 1.081637 2.146343 3.402918 3.867587 42 H 3.907590 3.404223 2.147022 1.083148 2.162557 43 H 3.409814 3.868979 3.377947 2.162588 1.083426 44 H 2.747615 3.986143 4.920612 4.978976 4.051641 45 H 3.461063 4.469626 5.690120 6.119906 5.428556 46 H 3.332401 3.679203 4.773462 5.479654 5.251777 47 H 4.011645 4.744462 5.669942 5.994266 5.430435 48 H 2.669697 3.206454 3.959454 4.275464 3.881210 31 32 33 34 35 31 C 0.000000 32 H 6.419429 0.000000 33 H 2.987879 4.161543 0.000000 34 H 4.435737 4.993333 4.912234 0.000000 35 H 2.822137 7.126036 4.729827 3.499200 0.000000 36 H 7.842805 8.806718 8.543948 5.247656 5.211088 37 H 9.099328 8.376353 9.217038 5.630102 6.805372 38 H 10.992277 9.096764 10.832356 7.006007 8.928908 39 H 9.429341 7.383460 9.446561 5.001158 8.073382 40 H 7.128931 6.497467 7.547701 2.760640 5.623536 41 H 3.366875 5.166064 4.088096 3.167065 4.521531 42 H 3.386773 7.827800 4.643690 6.929715 6.061620 43 H 2.135313 7.911033 3.971914 6.557255 4.570398 44 H 2.816015 5.159312 2.707822 3.629821 2.568396 45 H 4.111651 4.597351 3.801758 2.534917 3.067864 46 H 4.260775 7.379867 6.165842 2.657956 3.061249 47 H 4.436242 8.580681 6.759714 3.902070 2.514677 48 H 3.080872 7.836739 5.636684 3.751635 2.474214 36 37 38 39 40 36 H 0.000000 37 H 2.337033 0.000000 38 H 4.727417 2.458566 0.000000 39 H 6.290489 4.956386 4.301610 0.000000 40 H 4.745886 4.296998 4.956061 2.473189 0.000000 41 H 8.223146 8.795459 10.073909 7.347005 5.466470 42 H 11.094182 12.212445 13.883324 11.583949 9.516520 43 H 9.714408 11.120032 13.085565 11.536673 9.243257 44 H 5.988781 7.001244 8.948490 8.245453 6.077159 45 H 4.831499 5.443336 7.241236 6.601158 4.560063 46 H 5.819773 6.901501 8.477784 6.381116 4.040633 47 H 5.394109 7.007742 8.907580 7.552466 5.154267 48 H 6.714850 8.126536 9.937981 8.087016 5.700619 41 42 43 44 45 41 H 0.000000 42 H 4.287520 0.000000 43 H 4.950590 2.519615 0.000000 44 H 4.468534 5.975655 4.531786 0.000000 45 H 4.538837 7.174908 6.084148 1.772658 0.000000 46 H 3.518335 6.440200 6.086539 4.761958 4.406855 47 H 4.912800 6.914535 6.011432 4.912693 4.850295 48 H 3.563573 5.177348 4.580077 4.426379 4.753948 46 47 48 46 H 0.000000 47 H 1.776311 0.000000 48 H 1.774123 1.771549 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322640 0.0729793 0.0655160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5657103331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5232561549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000132 -0.000057 0.000062 Rot= 1.000000 0.000003 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3002 2531. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2802 2683. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265745 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 -0.000000220 0.000001453 -0.000007899 2 9 0.000005801 -0.000001842 -0.000003863 3 9 0.000001273 -0.000004969 -0.000010904 4 8 -0.000003671 0.000004798 -0.000001797 5 7 0.000024478 -0.000010619 0.000022820 6 7 0.000019596 0.000005226 0.000004344 7 7 -0.000009382 -0.000011391 -0.000001972 8 7 -0.000028401 0.000021047 -0.000016447 9 7 0.000004735 -0.000002190 0.000002831 10 6 -0.000032825 -0.000020363 -0.000000713 11 6 -0.000003606 0.000036701 -0.000024040 12 6 0.000013811 0.000005681 -0.000023767 13 6 0.000009568 0.000026487 0.000011107 14 6 0.000006755 -0.000033732 -0.000007356 15 6 0.000003255 -0.000011734 -0.000000498 16 6 0.000000146 0.000003891 -0.000004658 17 6 0.000000683 0.000009506 0.000009224 18 6 0.000000562 -0.000017817 -0.000000502 19 6 -0.000024899 0.000003683 -0.000020263 20 6 -0.000012844 0.000007274 0.000008108 21 6 -0.000000854 -0.000009300 0.000024194 22 6 0.000006344 -0.000005862 -0.000009519 23 6 0.000020859 -0.000003674 0.000003402 24 6 -0.000008883 0.000004289 0.000007562 25 6 0.000039183 -0.000020057 -0.000004759 26 6 0.000009995 0.000001128 -0.000034861 27 6 -0.000030251 0.000005320 0.000031928 28 6 0.000020711 -0.000006231 0.000005162 29 6 -0.000012913 0.000007925 -0.000011344 30 6 -0.000017149 0.000004705 0.000013922 31 6 0.000017579 -0.000018021 0.000013876 32 1 0.000004385 -0.000003762 0.000004077 33 1 0.000007614 -0.000004699 0.000006943 34 1 -0.000001159 -0.000001742 0.000007870 35 1 -0.000000081 0.000000925 0.000001029 36 1 0.000002688 -0.000004487 0.000011914 37 1 -0.000008039 0.000003123 0.000000513 38 1 -0.000004408 0.000004658 -0.000001790 39 1 -0.000004678 -0.000004320 -0.000004701 40 1 -0.000000353 0.000000312 -0.000004265 41 1 -0.000003625 0.000006955 0.000000089 42 1 0.000003580 0.000004502 -0.000010078 43 1 -0.000000971 0.000006143 -0.000001345 44 1 -0.000003264 -0.000007712 0.000004269 45 1 0.000003899 0.000004863 0.000013077 46 1 -0.000016996 0.000015992 -0.000000654 47 1 0.000001823 0.000003813 0.000001383 48 1 0.000000151 0.000004122 -0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039183 RMS 0.000012566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032394 RMS 0.000007894 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 2.05D-08 DEPred=-1.40D-08 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.66D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00042 0.00096 0.00178 0.00431 Eigenvalues --- 0.00557 0.00695 0.00934 0.00966 0.01151 Eigenvalues --- 0.01381 0.01502 0.01680 0.01759 0.01831 Eigenvalues --- 0.01944 0.02007 0.02024 0.02056 0.02103 Eigenvalues --- 0.02134 0.02164 0.02204 0.02212 0.02228 Eigenvalues --- 0.02305 0.02352 0.02506 0.02598 0.02818 Eigenvalues --- 0.02901 0.03170 0.03812 0.04061 0.04236 Eigenvalues --- 0.04448 0.04691 0.04982 0.05310 0.05419 Eigenvalues --- 0.05445 0.05660 0.05857 0.05978 0.06748 Eigenvalues --- 0.07436 0.07866 0.08326 0.08843 0.08945 Eigenvalues --- 0.09810 0.11979 0.12323 0.13497 0.13576 Eigenvalues --- 0.14221 0.14507 0.14723 0.14907 0.15470 Eigenvalues --- 0.15592 0.15776 0.15828 0.15920 0.16322 Eigenvalues --- 0.16961 0.17391 0.18287 0.18335 0.19444 Eigenvalues --- 0.20059 0.20904 0.21221 0.21796 0.22086 Eigenvalues --- 0.22219 0.22676 0.22820 0.23387 0.23478 Eigenvalues --- 0.24294 0.24627 0.24778 0.25443 0.26659 Eigenvalues --- 0.27044 0.27394 0.28138 0.29025 0.30075 Eigenvalues --- 0.30354 0.31321 0.31680 0.32902 0.33429 Eigenvalues --- 0.33640 0.34056 0.34406 0.34686 0.34730 Eigenvalues --- 0.35087 0.35320 0.35415 0.35482 0.35588 Eigenvalues --- 0.35688 0.35755 0.36064 0.36209 0.36267 Eigenvalues --- 0.36803 0.37120 0.37985 0.38640 0.40283 Eigenvalues --- 0.41222 0.41400 0.42875 0.44074 0.44961 Eigenvalues --- 0.45254 0.45856 0.46627 0.47220 0.47593 Eigenvalues --- 0.47813 0.48458 0.49314 0.49783 0.50735 Eigenvalues --- 0.51724 0.52604 0.53513 0.55457 0.59452 Eigenvalues --- 0.60005 0.64323 1.26238 Eigenvalue 1 is 5.19D-10 Eigenvector: D63 D67 D65 D32 D64 1 -0.33229 -0.31660 -0.30395 -0.19261 -0.18608 D31 D38 D30 D37 D68 1 -0.18333 -0.18079 -0.17879 -0.17151 -0.17039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-2.72428032D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01499 0.03194 0.02914 0.39715 0.52678 Iteration 1 RMS(Cart)= 0.00048788 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27706 0.00000 0.00002 0.00000 0.00002 3.27708 R2 3.24738 0.00002 0.00005 -0.00001 0.00004 3.24742 R3 2.56126 -0.00001 -0.00001 0.00000 -0.00001 2.56125 R4 2.53909 0.00001 0.00001 -0.00005 -0.00004 2.53906 R5 2.65189 0.00000 0.00000 -0.00007 -0.00008 2.65181 R6 1.83955 0.00001 0.00001 0.00003 0.00004 1.83959 R7 2.55520 0.00000 -0.00001 -0.00005 -0.00006 2.55514 R8 2.54153 0.00002 0.00005 -0.00002 0.00003 2.54156 R9 2.73369 0.00000 -0.00001 -0.00003 -0.00004 2.73365 R10 2.49432 -0.00003 -0.00005 0.00000 -0.00006 2.49427 R11 2.56899 0.00001 0.00001 0.00000 0.00001 2.56900 R12 2.49545 -0.00002 -0.00003 -0.00001 -0.00004 2.49541 R13 2.46136 -0.00002 -0.00003 -0.00001 -0.00004 2.46132 R14 2.60698 0.00001 0.00002 -0.00008 -0.00006 2.60692 R15 2.19139 0.00001 0.00001 0.00001 0.00001 2.19140 R16 2.04220 0.00000 0.00001 -0.00001 0.00000 2.04220 R17 2.04193 -0.00001 -0.00003 0.00002 -0.00001 2.04192 R18 2.93594 0.00000 -0.00004 0.00003 -0.00001 2.93592 R19 2.06087 0.00000 -0.00001 -0.00003 -0.00004 2.06084 R20 2.06056 0.00001 0.00003 -0.00003 0.00001 2.06056 R21 2.95549 0.00002 0.00011 0.00009 0.00019 2.95568 R22 2.88411 0.00001 0.00003 0.00000 0.00004 2.88415 R23 2.90166 0.00000 -0.00002 0.00006 0.00003 2.90169 R24 2.84662 0.00000 -0.00001 0.00002 0.00001 2.84663 R25 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R26 2.06350 -0.00002 -0.00006 0.00002 -0.00004 2.06346 R27 2.06447 0.00000 -0.00001 0.00002 0.00001 2.06448 R28 2.06412 0.00000 0.00000 0.00002 0.00002 2.06414 R29 2.58128 0.00000 0.00001 0.00003 0.00003 2.58131 R30 2.04037 0.00001 0.00002 0.00000 0.00003 2.04039 R31 2.78687 0.00001 0.00003 -0.00003 0.00000 2.78687 R32 2.71325 -0.00002 -0.00007 0.00005 -0.00002 2.71323 R33 2.64559 0.00001 0.00003 0.00000 0.00003 2.64561 R34 2.64472 0.00003 0.00007 -0.00001 0.00006 2.64478 R35 2.61841 -0.00001 -0.00002 0.00003 0.00001 2.61842 R36 2.04940 0.00001 0.00002 0.00002 0.00004 2.04944 R37 2.64460 0.00000 0.00000 0.00005 0.00004 2.64464 R38 2.04828 0.00000 0.00000 0.00003 0.00003 2.04832 R39 2.64354 -0.00001 -0.00002 0.00003 0.00002 2.64355 R40 2.61952 -0.00001 -0.00003 -0.00002 -0.00004 2.61947 R41 2.04844 0.00000 0.00000 0.00004 0.00003 2.04847 R42 2.04764 0.00000 0.00001 -0.00003 -0.00002 2.04762 R43 2.63367 -0.00003 -0.00008 0.00007 -0.00001 2.63367 R44 2.63583 -0.00002 -0.00005 -0.00003 -0.00008 2.63575 R45 2.61805 0.00002 0.00003 0.00001 0.00004 2.61809 R46 2.04400 -0.00001 -0.00001 0.00002 0.00001 2.04401 R47 2.61737 0.00002 0.00005 0.00001 0.00006 2.61743 R48 2.62743 0.00001 0.00003 -0.00002 0.00001 2.62743 R49 2.04685 0.00001 0.00003 -0.00001 0.00002 2.04687 R50 2.61578 0.00000 0.00000 0.00002 0.00001 2.61579 R51 2.04738 0.00000 0.00001 0.00000 0.00001 2.04739 A1 1.56289 0.00001 0.00001 -0.00002 -0.00002 1.56288 A2 1.86319 0.00000 -0.00002 0.00001 -0.00001 1.86318 A3 1.91278 0.00001 0.00003 0.00006 0.00009 1.91286 A4 2.11054 -0.00001 -0.00002 -0.00009 -0.00011 2.11043 A5 2.25786 0.00000 -0.00002 0.00004 0.00002 2.25788 A6 1.78763 -0.00001 -0.00002 -0.00002 -0.00004 1.78759 A7 1.78546 0.00000 0.00001 0.00003 0.00004 1.78550 A8 1.95821 0.00002 0.00005 0.00004 0.00009 1.95830 A9 2.00978 0.00001 0.00002 -0.00001 0.00001 2.00979 A10 2.12250 -0.00001 -0.00003 0.00001 -0.00002 2.12248 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15089 A12 1.92910 -0.00002 -0.00005 -0.00005 -0.00010 1.92900 A13 2.14425 0.00001 0.00000 -0.00002 -0.00002 2.14423 A14 2.20982 0.00001 0.00004 0.00008 0.00012 2.20994 A15 1.95466 0.00000 0.00000 -0.00013 -0.00012 1.95453 A16 1.90268 0.00001 0.00007 0.00011 0.00018 1.90286 A17 1.85845 -0.00001 -0.00006 -0.00001 -0.00007 1.85838 A18 1.93029 0.00000 0.00000 -0.00001 -0.00002 1.93027 A19 1.91782 0.00001 0.00003 0.00011 0.00014 1.91796 A20 1.89784 0.00000 -0.00005 -0.00006 -0.00012 1.89772 A21 1.91472 -0.00001 -0.00003 0.00002 -0.00001 1.91470 A22 1.92940 0.00000 -0.00005 0.00000 -0.00004 1.92935 A23 1.86858 0.00001 0.00003 0.00002 0.00005 1.86863 A24 1.91554 0.00002 0.00010 -0.00004 0.00007 1.91561 A25 1.90759 0.00001 0.00007 -0.00002 0.00006 1.90765 A26 1.92741 -0.00002 -0.00013 0.00001 -0.00012 1.92729 A27 1.94333 0.00000 0.00002 0.00003 0.00005 1.94338 A28 1.92682 0.00001 0.00000 -0.00006 -0.00005 1.92677 A29 1.88493 0.00000 -0.00003 0.00000 -0.00003 1.88490 A30 1.91503 0.00000 0.00006 0.00007 0.00013 1.91516 A31 1.90284 0.00000 -0.00002 -0.00005 -0.00007 1.90277 A32 1.88972 0.00000 -0.00004 0.00000 -0.00004 1.88969 A33 1.92183 -0.00001 -0.00004 0.00001 -0.00003 1.92180 A34 1.92642 0.00000 -0.00001 0.00002 0.00001 1.92643 A35 1.92848 0.00000 -0.00001 0.00007 0.00006 1.92854 A36 1.89916 0.00000 0.00002 -0.00003 -0.00001 1.89914 A37 1.89595 0.00000 0.00001 -0.00003 -0.00002 1.89593 A38 1.89127 0.00000 0.00003 -0.00004 -0.00001 1.89126 A39 1.98458 -0.00001 -0.00002 -0.00001 -0.00003 1.98455 A40 2.14454 0.00001 0.00008 0.00004 0.00012 2.14466 A41 2.15398 0.00000 -0.00005 -0.00003 -0.00008 2.15390 A42 1.92603 -0.00001 -0.00001 0.00003 0.00002 1.92605 A43 2.11052 0.00001 0.00007 -0.00005 0.00002 2.11054 A44 2.24641 -0.00001 -0.00006 0.00002 -0.00004 2.24637 A45 1.99295 -0.00001 -0.00002 -0.00004 -0.00006 1.99290 A46 2.08163 0.00002 0.00006 0.00002 0.00008 2.08171 A47 2.20855 -0.00001 -0.00004 0.00002 -0.00002 2.20852 A48 2.11371 -0.00001 -0.00003 0.00003 0.00000 2.11371 A49 2.09039 0.00001 0.00003 -0.00002 0.00001 2.09039 A50 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 A51 2.10652 -0.00001 -0.00002 0.00001 -0.00001 2.10651 A52 2.09974 0.00000 -0.00001 0.00008 0.00007 2.09981 A53 2.07676 0.00001 0.00003 -0.00010 -0.00006 2.07670 A54 2.08839 0.00001 0.00003 -0.00001 0.00002 2.08840 A55 2.10007 -0.00001 -0.00007 -0.00002 -0.00009 2.09999 A56 2.09468 0.00000 0.00004 0.00003 0.00007 2.09476 A57 2.09198 -0.00001 -0.00002 0.00005 0.00003 2.09201 A58 2.09374 0.00000 0.00002 -0.00003 0.00000 2.09373 A59 2.09746 0.00000 0.00000 -0.00002 -0.00002 2.09744 A60 2.08872 0.00000 0.00002 0.00000 0.00002 2.08874 A61 2.09456 0.00000 0.00002 0.00001 0.00003 2.09459 A62 2.09989 -0.00001 -0.00004 -0.00001 -0.00005 2.09985 A63 2.10613 -0.00001 -0.00002 0.00003 0.00001 2.10614 A64 2.08470 0.00000 -0.00001 0.00004 0.00003 2.08473 A65 2.09233 0.00000 0.00003 -0.00007 -0.00003 2.09230 A66 2.09863 0.00001 0.00004 0.00001 0.00005 2.09868 A67 2.14001 -0.00002 -0.00004 0.00003 -0.00002 2.14000 A68 2.04408 0.00001 0.00001 -0.00003 -0.00002 2.04406 A69 2.09315 0.00000 0.00001 0.00002 0.00003 2.09318 A70 2.08829 0.00000 -0.00001 -0.00002 -0.00003 2.08826 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06977 0.00001 0.00004 0.00000 0.00004 2.06981 A73 2.07588 0.00000 -0.00002 0.00002 0.00000 2.07588 A74 2.13753 -0.00001 -0.00002 -0.00002 -0.00004 2.13750 A75 2.06265 -0.00001 -0.00001 0.00001 -0.00001 2.06264 A76 2.10130 0.00000 -0.00002 -0.00001 -0.00003 2.10127 A77 2.11923 0.00001 0.00004 0.00000 0.00004 2.11927 A78 2.08140 -0.00001 -0.00002 0.00001 -0.00001 2.08139 A79 2.11890 0.00000 0.00000 0.00001 0.00001 2.11890 A80 2.08289 0.00000 0.00003 -0.00002 0.00001 2.08290 A81 2.08420 -0.00001 0.00000 -0.00001 -0.00001 2.08420 A82 2.05138 -0.00001 -0.00003 -0.00001 -0.00004 2.05134 A83 2.14755 0.00001 0.00003 0.00002 0.00005 2.14760 A84 3.14084 0.00000 -0.00003 0.00006 0.00004 3.14088 A85 3.14281 -0.00001 -0.00008 -0.00005 -0.00013 3.14268 D1 -0.00010 0.00000 0.00002 -0.00008 -0.00006 -0.00016 D2 3.12816 0.00000 0.00007 0.00014 0.00021 3.12837 D3 0.00828 0.00000 -0.00007 0.00007 -0.00001 0.00828 D4 -3.11213 0.00000 0.00002 0.00006 0.00008 -3.11204 D5 1.24448 0.00000 -0.00007 0.00003 -0.00004 1.24444 D6 -0.87037 -0.00001 -0.00015 0.00007 -0.00009 -0.87046 D7 -2.97056 0.00001 0.00002 0.00003 0.00005 -2.97051 D8 0.00570 0.00000 -0.00003 -0.00002 -0.00005 0.00565 D9 3.08530 0.00000 -0.00011 -0.00001 -0.00012 3.08519 D10 -0.00705 0.00000 0.00004 0.00003 0.00007 -0.00698 D11 3.14068 0.00000 -0.00003 -0.00015 -0.00019 3.14049 D12 -3.07985 0.00000 0.00013 0.00003 0.00016 -3.07970 D13 0.06788 0.00000 0.00005 -0.00015 -0.00010 0.06778 D14 -1.59352 0.00000 0.00032 -0.00010 0.00022 -1.59330 D15 2.54783 0.00000 0.00027 -0.00007 0.00019 2.54802 D16 0.50320 0.00000 0.00032 -0.00005 0.00027 0.50347 D17 1.47251 0.00000 0.00022 -0.00010 0.00013 1.47264 D18 -0.66932 0.00000 0.00018 -0.00007 0.00011 -0.66922 D19 -2.71396 0.00000 0.00023 -0.00004 0.00019 -2.71377 D20 -0.00272 0.00000 0.00001 0.00000 0.00001 -0.00271 D21 3.13201 0.00000 0.00000 0.00002 0.00002 3.13203 D22 -0.00131 0.00000 0.00002 0.00002 0.00003 -0.00127 D23 -3.13592 0.00000 0.00003 -0.00001 0.00002 -3.13589 D24 0.00495 0.00000 -0.00003 -0.00003 -0.00006 0.00489 D25 3.14012 0.00000 0.00005 0.00016 0.00021 3.14032 D26 -0.00814 0.00000 0.00004 0.00007 0.00012 -0.00802 D27 -3.13631 0.00000 -0.00001 -0.00015 -0.00016 -3.13647 D28 0.01494 0.00000 -0.00010 -0.00002 -0.00012 0.01482 D29 -3.13721 0.00000 0.00006 -0.00014 -0.00009 -3.13730 D30 0.94171 0.00000 -0.00001 -0.00027 -0.00028 0.94143 D31 3.06488 0.00000 -0.00002 -0.00028 -0.00030 3.06458 D32 -1.10214 -0.00001 -0.00007 -0.00030 -0.00037 -1.10251 D33 3.06779 0.00000 0.00009 -0.00023 -0.00015 3.06765 D34 -1.09222 0.00001 0.00008 -0.00024 -0.00017 -1.09239 D35 1.02394 0.00000 0.00003 -0.00026 -0.00023 1.02371 D36 -1.12001 0.00000 0.00004 -0.00025 -0.00021 -1.12022 D37 1.00316 0.00001 0.00003 -0.00026 -0.00023 1.00293 D38 3.11933 -0.00001 -0.00002 -0.00028 -0.00030 3.11903 D39 -1.03727 0.00000 0.00007 -0.00004 0.00003 -1.03723 D40 1.09436 0.00000 0.00016 0.00003 0.00020 1.09456 D41 -3.12584 0.00000 0.00010 0.00001 0.00011 -3.12573 D42 3.13156 0.00000 0.00007 -0.00004 0.00004 3.13160 D43 -1.01999 0.00001 0.00017 0.00003 0.00020 -1.01979 D44 1.04299 0.00000 0.00010 0.00001 0.00011 1.04310 D45 1.02736 0.00000 0.00000 -0.00001 -0.00001 1.02735 D46 -3.12420 0.00000 0.00009 0.00007 0.00016 -3.12404 D47 -1.06122 0.00000 0.00003 0.00004 0.00007 -1.06115 D48 -0.03132 0.00000 0.00009 0.00018 0.00027 -0.03105 D49 -3.13931 0.00000 -0.00011 0.00005 -0.00006 -3.13937 D50 2.04146 -0.00001 0.00011 0.00020 0.00031 2.04177 D51 -1.06654 -0.00001 -0.00009 0.00007 -0.00002 -1.06656 D52 -2.13277 0.00000 0.00020 0.00016 0.00036 -2.13242 D53 1.04242 0.00000 0.00000 0.00002 0.00002 1.04244 D54 1.00486 0.00000 -0.00001 0.00004 0.00002 1.00489 D55 3.10199 0.00000 -0.00002 0.00002 -0.00001 3.10199 D56 -1.08960 0.00001 0.00000 0.00002 0.00003 -1.08957 D57 -1.13357 0.00000 -0.00007 0.00004 -0.00003 -1.13361 D58 0.96356 -0.00001 -0.00008 0.00002 -0.00006 0.96349 D59 3.05515 0.00000 -0.00006 0.00003 -0.00003 3.05512 D60 3.08277 0.00000 -0.00005 0.00002 -0.00003 3.08275 D61 -1.10328 0.00000 -0.00006 0.00000 -0.00006 -1.10334 D62 0.98831 0.00000 -0.00003 0.00001 -0.00002 0.98829 D63 2.36802 0.00000 -0.00022 -0.00055 -0.00078 2.36724 D64 -0.78821 0.00000 -0.00016 -0.00032 -0.00048 -0.78868 D65 -1.76697 0.00000 -0.00016 -0.00050 -0.00066 -1.76763 D66 1.35999 0.00000 -0.00009 -0.00027 -0.00036 1.35964 D67 0.30798 0.00000 -0.00017 -0.00053 -0.00069 0.30729 D68 -2.84825 0.00000 -0.00010 -0.00029 -0.00039 -2.84864 D69 -0.01471 0.00000 0.00011 -0.00004 0.00007 -0.01464 D70 3.13835 0.00000 -0.00006 0.00009 0.00003 3.13838 D71 3.10360 0.00000 0.00001 -0.00004 -0.00003 3.10357 D72 -0.02653 0.00000 -0.00016 0.00010 -0.00006 -0.02660 D73 2.83221 0.00000 -0.00010 0.00021 0.00011 2.83232 D74 -0.30771 0.00000 -0.00010 0.00017 0.00007 -0.30764 D75 -0.32137 0.00000 0.00008 0.00007 0.00015 -0.32122 D76 2.82190 0.00000 0.00008 0.00003 0.00011 2.82201 D77 3.13127 0.00000 0.00009 -0.00006 0.00002 3.13130 D78 -0.02956 0.00000 0.00003 -0.00010 -0.00008 -0.02964 D79 -0.01198 0.00000 0.00008 -0.00002 0.00006 -0.01192 D80 3.11037 0.00000 0.00002 -0.00006 -0.00004 3.11033 D81 -3.13497 0.00000 -0.00002 0.00018 0.00016 -3.13481 D82 0.00076 0.00000 -0.00002 0.00011 0.00009 0.00086 D83 0.00826 0.00000 -0.00001 0.00014 0.00013 0.00839 D84 -3.13919 0.00000 -0.00002 0.00007 0.00005 -3.13913 D85 0.00735 0.00000 -0.00007 -0.00007 -0.00014 0.00721 D86 3.13913 0.00000 -0.00011 0.00000 -0.00012 3.13901 D87 -3.11525 0.00000 -0.00001 -0.00003 -0.00005 -3.11530 D88 0.01653 0.00000 -0.00005 0.00003 -0.00002 0.01651 D89 3.13884 0.00000 0.00006 -0.00006 0.00000 3.13884 D90 0.00109 0.00000 -0.00001 0.00005 0.00004 0.00114 D91 0.00703 0.00000 0.00010 -0.00012 -0.00003 0.00701 D92 -3.13071 0.00000 0.00003 -0.00002 0.00002 -3.13070 D93 3.14068 0.00000 0.00001 0.00017 0.00019 3.14087 D94 0.00179 0.00000 0.00006 0.00016 0.00021 0.00200 D95 -0.00476 0.00000 0.00007 0.00007 0.00014 -0.00461 D96 3.13953 0.00000 0.00012 0.00005 0.00017 3.13970 D97 0.00001 0.00000 -0.00006 -0.00016 -0.00023 -0.00022 D98 -3.13570 0.00000 -0.00006 -0.00009 -0.00015 -3.13585 D99 3.13890 0.00000 -0.00011 -0.00015 -0.00025 3.13865 D100 0.00319 0.00000 -0.00010 -0.00008 -0.00018 0.00301 D101 -3.10834 0.00000 -0.00031 -0.00008 -0.00038 -3.10872 D102 0.02633 0.00000 -0.00025 -0.00006 -0.00031 0.02602 D103 0.00146 0.00000 -0.00012 0.00005 -0.00007 0.00139 D104 3.13613 0.00000 -0.00006 0.00007 0.00001 3.13613 D105 -0.02381 0.00000 0.00021 0.00004 0.00024 -0.02356 D106 3.10705 0.00000 0.00024 0.00002 0.00026 3.10731 D107 -3.13279 0.00000 0.00002 -0.00010 -0.00008 -3.13287 D108 -0.00193 0.00000 0.00005 -0.00011 -0.00006 -0.00200 D109 3.13961 0.00001 0.00020 -0.00003 0.00017 3.13978 D110 -0.00001 0.00000 0.00010 0.00002 0.00012 0.00011 D111 0.00500 0.00000 0.00014 -0.00004 0.00009 0.00509 D112 -3.13462 0.00000 0.00004 0.00000 0.00005 -3.13457 D113 -3.14067 0.00000 -0.00009 0.00000 -0.00009 -3.14076 D114 0.00000 0.00000 -0.00013 0.00002 -0.00011 -0.00011 D115 -0.00106 0.00000 0.00001 -0.00004 -0.00004 -0.00110 D116 3.13962 0.00000 -0.00003 -0.00003 -0.00006 3.13955 D117 0.00062 0.00000 -0.00008 -0.00001 -0.00009 0.00053 D118 3.14129 0.00000 -0.00007 -0.00001 -0.00008 3.14121 D119 -3.14005 0.00000 -0.00005 -0.00002 -0.00007 -3.14012 D120 0.00063 0.00000 -0.00004 -0.00002 -0.00006 0.00057 D121 3.13194 0.00000 0.00009 0.00008 0.00016 3.13210 D122 0.00090 0.00000 0.00006 0.00009 0.00015 0.00104 D123 -0.00875 0.00000 0.00008 0.00007 0.00015 -0.00860 D124 -3.13979 0.00000 0.00005 0.00008 0.00013 -3.13966 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001909 0.000006 NO RMS Displacement 0.000488 0.000004 NO Predicted change in Energy=-3.453433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991598 7.926597 6.673093 2 9 0 -2.016865 10.808200 2.836110 3 9 0 2.401949 9.484191 -0.008777 4 8 0 1.073560 8.395545 4.460137 5 7 0 1.118445 11.162815 5.088595 6 7 0 2.140388 10.899803 5.933987 7 7 0 2.716633 12.529361 4.475193 8 7 0 -0.509362 7.358260 6.484855 9 7 0 3.786873 4.284245 11.984014 10 6 0 3.069986 11.743786 5.526923 11 6 0 1.482760 12.129482 4.227384 12 6 0 -0.106288 10.394796 5.141350 13 6 0 -0.065484 9.168687 4.188073 14 6 0 -1.363882 8.315441 4.368293 15 6 0 -1.368068 7.099204 3.430989 16 6 0 -1.496629 7.856884 5.797020 17 6 0 -2.207826 7.237647 8.038436 18 6 0 -0.889235 7.009455 7.764352 19 6 0 2.997019 4.747567 11.272521 20 6 0 0.111267 6.433025 8.681741 21 6 0 -0.106869 6.404347 10.064344 22 6 0 0.833629 5.849698 10.917416 23 6 0 2.017923 5.320310 10.392295 24 6 0 2.251657 5.352153 9.013419 25 6 0 1.301971 5.905729 8.168964 26 6 0 0.056813 9.654443 2.746392 27 6 0 1.182372 9.332482 1.990224 28 6 0 1.304727 9.809405 0.695232 29 6 0 0.340881 10.608587 0.102975 30 6 0 -0.787637 10.936255 0.846097 31 6 0 -0.908159 10.458156 2.139523 32 1 0 4.035331 11.799107 6.009549 33 1 0 0.826113 12.505251 3.455910 34 1 0 0.919297 7.960625 5.317279 35 1 0 -2.220546 8.950378 4.131423 36 1 0 -2.755978 7.024415 8.943907 37 1 0 -1.009578 6.833649 10.485050 38 1 0 0.659581 5.832852 11.987141 39 1 0 3.170681 4.942928 8.609690 40 1 0 1.477241 5.927293 7.099895 41 1 0 1.958784 8.715715 2.422351 42 1 0 0.471925 10.964527 -0.911601 43 1 0 -1.573597 11.558137 0.434573 44 1 0 -0.945202 11.045910 4.893218 45 1 0 -0.216698 10.059182 6.172927 46 1 0 -0.485409 6.482454 3.612260 47 1 0 -2.261607 6.493266 3.598095 48 1 0 -1.360653 7.420758 2.387120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896548 0.000000 3 F 8.727190 5.419621 0.000000 4 O 4.652161 4.243713 4.787584 0.000000 5 N 5.465913 3.876804 5.518003 2.838091 0.000000 6 N 5.976916 5.185363 6.114640 3.095427 1.352121 7 N 7.655071 5.296697 5.429371 4.448410 2.190414 8 N 2.553417 5.242899 7.427151 2.771476 4.367372 9 N 9.349882 12.646325 13.144752 8.992974 10.098617 10 C 7.254477 5.830253 6.016313 4.041592 2.082827 11 C 6.607997 3.991091 5.078143 3.763497 1.344936 12 C 4.094296 3.022473 5.800367 2.419317 1.446585 13 C 4.034880 2.885081 4.878659 1.403278 2.487806 14 C 2.848292 2.997969 5.891197 2.440487 3.845559 15 C 3.719095 3.812016 5.633221 2.949778 5.044139 16 C 1.734156 4.212825 7.180134 2.946741 4.274303 17 C 1.718462 6.312647 9.542254 4.991236 5.930648 18 C 2.540064 6.323732 8.796463 4.085541 5.332998 19 C 8.192955 11.534441 12.249792 7.963417 9.106338 20 C 3.986627 7.605426 9.491151 4.753886 6.024618 21 C 4.705261 8.676945 10.828083 6.063449 6.993032 22 C 6.079486 9.900483 11.621139 6.945168 7.892116 23 C 6.761693 10.173121 11.210160 6.748288 7.941862 24 C 6.292584 9.281588 9.924533 5.602011 7.102972 25 C 4.975568 7.967950 8.993931 4.472891 6.095844 26 C 5.262817 2.374730 3.622100 2.357016 2.981302 27 C 6.428671 3.623311 2.346569 2.643892 3.599182 28 C 7.598566 4.076017 1.343610 4.028269 4.600875 29 C 7.839959 3.615085 2.350479 4.941583 5.076237 30 C 6.918770 2.342552 3.607320 4.793803 4.656529 31 C 5.594888 1.355357 4.064556 3.683317 3.647012 32 H 8.050737 6.905193 6.651843 4.770430 3.124299 33 H 6.774162 3.368480 4.859436 4.237852 2.133835 34 H 4.139384 4.783925 5.734665 0.973470 3.216517 35 H 2.846530 2.273945 6.228457 3.356639 4.118242 36 H 2.454800 7.222777 10.620982 6.053887 6.855724 37 H 4.433278 8.678592 11.348317 6.563425 7.238224 38 H 6.778937 10.754479 12.659786 7.962070 8.729777 39 H 7.115221 9.728632 9.772001 5.791137 7.436181 40 H 4.914254 7.362872 8.002489 3.636419 5.620032 41 H 6.572504 4.511704 2.587921 2.244706 3.715283 42 H 8.874267 4.501539 2.594509 5.984748 6.038183 43 H 7.356490 2.554656 4.505860 5.763211 5.391037 44 H 4.133499 2.331665 6.137747 3.359672 2.076169 45 H 3.535274 3.864709 6.738055 2.714056 2.043622 46 H 4.211322 4.654014 5.518983 2.609444 5.163109 47 H 3.470293 4.388527 6.610894 3.935114 5.954077 48 H 4.613613 3.479507 4.914799 3.342604 5.238978 6 7 8 9 10 6 N 0.000000 7 N 2.261768 0.000000 8 N 4.457259 6.417637 0.000000 9 N 9.114788 11.203113 7.625481 0.000000 10 C 1.319909 1.359456 5.741272 9.892053 0.000000 11 C 2.203878 1.320513 5.641745 11.270404 2.087306 12 C 2.435335 3.601252 3.344850 9.965821 3.472341 13 C 3.303158 4.372270 2.958020 9.973722 4.272567 14 C 4.627120 5.866784 2.475123 10.038926 5.723213 15 C 5.746200 6.874718 3.182857 10.375531 6.757322 16 C 4.744050 6.428907 1.302475 8.885835 6.002910 17 C 6.061935 8.059108 2.304982 7.760580 7.380263 18 C 5.259626 7.368190 1.379523 6.862821 6.564709 19 C 8.190469 10.336276 6.483222 1.159638 9.053414 20 C 5.623130 7.851642 2.463240 5.388167 6.849166 21 C 6.505316 8.759370 3.726217 4.831273 7.693517 22 C 7.214274 9.469205 4.871035 3.508551 8.294515 23 C 7.142986 9.352577 5.080206 2.595416 8.126483 24 C 6.345999 8.504353 4.247508 3.510235 7.326547 25 C 5.535237 7.714772 2.868274 4.833069 6.647493 26 C 4.006616 4.281185 4.423699 11.317511 4.601730 27 C 4.350582 4.330019 5.192420 11.495389 4.678217 28 C 5.415889 4.866183 6.543605 12.811130 5.495744 29 C 6.109316 5.333841 7.212208 13.893570 6.177047 30 C 5.870373 5.290391 6.683942 13.756038 6.119109 31 C 4.887397 4.783761 5.352598 12.532937 5.380796 32 H 2.098873 2.150926 6.371913 9.603600 1.080685 33 H 3.231973 2.147926 6.119601 12.209816 3.147044 34 H 3.241938 4.981252 1.940913 8.135362 4.356802 35 H 5.105609 6.107621 3.316871 10.932752 6.143311 36 H 6.932002 8.956746 3.347488 7.717492 8.239544 37 H 6.867901 9.079876 4.065341 5.634918 8.083025 38 H 8.031653 10.271516 5.828246 3.489720 9.082048 39 H 6.610995 8.651831 4.887890 3.492796 7.467614 40 H 5.150239 7.211966 2.524387 5.647002 6.232388 41 H 4.139421 4.396861 4.943518 10.696039 4.476868 42 H 7.046278 6.041935 8.287077 14.896710 6.986541 43 H 6.668631 5.972936 7.441604 14.664029 6.894154 44 H 3.259664 3.972959 4.040053 10.880811 4.124360 45 H 2.513879 4.193866 2.734581 9.118510 3.749333 46 H 5.638989 6.896580 3.003233 9.652502 6.632374 47 H 6.652181 7.873158 3.485966 10.572962 7.727497 48 H 6.077936 6.861642 4.185694 11.332922 6.941001 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341395 1.553623 0.000000 14 C 4.761317 2.550074 1.564080 0.000000 15 C 5.836537 3.921523 2.559815 1.535508 0.000000 16 C 5.440185 2.967145 2.521451 1.506372 2.487711 17 C 7.216272 4.772542 4.810804 3.917120 4.685395 18 C 6.659669 4.353583 4.258007 3.669347 4.360662 19 C 10.315988 8.894547 8.894641 8.911540 9.277597 20 C 7.360157 5.317643 5.263852 4.932078 5.495691 21 C 8.329117 6.337156 6.494139 6.138188 6.787845 22 C 9.198565 7.409743 7.556994 7.334846 7.902868 23 C 9.200943 7.604939 7.592296 7.529676 7.942870 24 C 8.332438 6.780934 6.574119 6.590174 6.878817 25 C 7.369114 5.594762 5.325817 5.230544 5.567935 26 C 3.217527 2.512080 1.526224 2.538083 3.004697 27 C 3.594208 3.566336 2.532689 3.629462 3.683487 28 C 4.229722 4.701234 3.806302 4.779621 4.687578 29 C 4.541780 5.062696 4.350457 5.133973 5.129518 30 C 4.244007 4.382535 3.848975 4.427933 4.662781 31 C 3.587338 3.107729 2.563082 3.125112 3.627941 32 H 3.130635 4.458572 5.201305 6.631829 7.611489 33 H 1.080537 2.857289 3.530393 4.814876 5.834415 34 H 4.345657 2.647256 1.924660 2.497875 3.087422 35 H 4.881638 2.752523 2.166832 1.092303 2.155034 36 H 8.140897 5.730599 5.869806 4.953880 5.685433 37 H 8.568312 6.484815 6.782008 6.303646 7.068154 38 H 10.026914 8.262127 8.513459 8.264654 8.883847 39 H 8.584885 7.245051 6.919574 7.065802 7.215865 40 H 6.835093 5.128551 4.622265 4.608349 4.788530 41 H 3.890829 3.804837 2.724081 3.871308 3.833850 42 H 5.365453 6.107138 5.433280 6.185881 6.097900 43 H 4.904403 5.065580 4.698152 5.102275 5.376136 44 H 2.740887 1.090549 2.189772 2.811815 4.230061 45 H 3.310504 1.090403 2.180709 2.759234 4.195872 46 H 6.011739 4.217614 2.779162 2.168672 1.091937 47 H 6.795824 4.716881 3.511254 2.172426 1.092474 48 H 5.800315 4.243126 2.824207 2.173824 1.092298 16 17 18 19 20 16 C 0.000000 17 C 2.431707 0.000000 18 C 2.226536 1.365970 0.000000 19 C 7.735751 6.614395 5.703188 0.000000 20 C 3.596432 2.537608 1.474747 4.228531 0.000000 21 C 4.717134 3.035245 2.503640 3.720046 1.399998 22 C 5.973053 4.411959 3.775594 2.453783 2.420810 23 C 6.316870 5.203248 4.267419 1.435779 2.792752 24 C 5.537920 4.938893 3.764574 2.454512 2.420653 25 C 4.155153 3.756291 2.486626 3.721101 1.399556 26 C 3.866618 6.243014 5.750730 10.267284 6.753434 27 C 4.883250 7.243110 6.559617 10.510729 7.370924 28 C 6.139069 8.536662 7.913637 11.847578 8.752635 29 C 6.585626 8.990589 8.553575 12.890516 9.543756 30 C 5.873400 8.211356 7.955648 12.701724 9.082094 31 C 4.526609 6.845289 6.597924 11.457438 7.748647 32 H 6.796240 7.993767 7.090237 8.860090 7.164756 33 H 5.699407 7.612620 7.190888 11.224701 8.043149 34 H 2.465282 4.207884 3.188053 7.078529 3.782338 35 H 2.119904 4.265953 4.328711 9.791929 5.699106 36 H 3.490253 1.079730 2.208235 6.610859 2.939314 37 H 4.823055 2.754076 2.729026 4.585267 2.160721 38 H 6.860288 5.078164 4.649212 2.674349 3.403898 39 H 6.179486 5.875407 4.633363 2.675629 3.403762 40 H 3.776865 4.022139 2.685663 4.594811 2.150323 41 H 4.905697 7.147429 6.289636 9.754468 6.914041 42 H 7.651029 10.058522 9.631590 13.909692 10.615875 43 H 6.516213 8.768558 8.653584 13.591744 9.855015 44 H 3.360181 5.097988 4.953738 9.793148 6.061992 45 H 2.574810 3.925019 3.505107 8.034121 4.421620 46 H 2.772147 4.809165 4.204839 8.591666 5.104714 47 H 2.698131 4.502623 4.416735 9.465592 5.610492 48 H 3.440365 5.717395 5.413505 10.251128 6.539452 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407786 1.399484 0.000000 24 C 2.788225 2.425605 1.398908 0.000000 25 C 2.413693 2.788633 2.408008 1.386165 0.000000 26 C 8.008891 9.046832 9.005026 7.912185 6.708768 27 C 8.684902 9.588856 9.348287 8.143197 7.066383 28 C 10.068132 10.972432 10.709512 9.484515 8.431807 29 C 10.821506 11.825480 11.689673 10.520323 9.386201 30 C 10.294547 11.398817 11.425406 10.350104 9.126721 31 C 8.937461 10.065938 10.152224 9.127220 7.871685 32 H 7.918499 8.350660 8.077946 7.332663 6.845892 33 H 9.042283 9.998526 10.057695 9.169782 8.123609 34 H 5.099965 5.985390 5.825292 4.716011 3.535696 35 H 6.793338 8.061755 8.386926 7.535364 6.162771 36 H 2.942386 4.261452 5.271805 5.279933 4.280063 37 H 1.084516 2.133661 3.385935 3.872490 3.401257 38 H 2.147371 1.083922 2.156693 3.407168 3.872525 39 H 3.872222 3.407293 2.156142 1.084006 2.147860 40 H 3.394841 3.872174 3.391263 2.142915 1.083556 41 H 8.246781 9.035827 8.663272 7.405505 6.430474 42 H 11.899648 12.892555 12.728919 11.540027 10.427708 43 H 11.020223 12.176658 12.286811 11.258038 10.001971 44 H 6.999103 8.152044 8.473633 7.721064 6.496288 45 H 5.339757 6.429084 6.727073 6.026383 4.851978 46 H 6.463650 7.450204 7.320254 6.159678 4.928579 47 H 6.816390 7.972899 8.114885 7.141248 5.825559 48 H 7.845051 8.947014 8.939211 7.825328 6.543287 26 27 28 29 30 26 C 0.000000 27 C 1.393676 0.000000 28 C 2.405943 1.385435 0.000000 29 C 2.824667 2.428634 1.385085 0.000000 30 C 2.442797 2.786046 2.381289 1.390378 0.000000 31 C 1.394781 2.379024 2.720977 2.393796 1.384217 32 H 5.574620 5.511678 6.297386 7.067808 7.118059 33 H 3.036831 3.513065 3.888187 3.882649 3.446312 34 H 3.197243 3.608392 4.992981 5.876669 5.635554 35 H 2.756879 4.038637 4.997288 5.053610 4.097598 36 H 7.296440 8.318142 9.606567 10.029901 9.206052 37 H 8.305474 9.122000 10.490551 11.129303 10.478075 38 H 10.017951 10.604672 11.989012 12.811816 12.339450 39 H 8.140812 8.187728 9.476446 10.605266 10.576466 40 H 5.904426 6.147438 7.491346 8.494864 8.326425 41 H 2.145626 1.081643 2.146366 3.402952 3.867584 42 H 3.907628 3.404247 2.147040 1.083157 2.162591 43 H 3.409808 3.868974 3.377981 2.162598 1.083431 44 H 2.747558 3.986199 4.920793 4.979126 4.051671 45 H 3.461179 4.469954 5.690541 6.120217 5.428660 46 H 3.332454 3.679016 4.773075 5.479309 5.251604 47 H 4.011672 4.744195 5.669403 5.993721 5.430123 48 H 2.669763 3.206118 3.958835 4.274903 3.880956 31 32 33 34 35 31 C 0.000000 32 H 6.419762 0.000000 33 H 2.988507 4.161585 0.000000 34 H 4.435695 4.992279 4.911925 0.000000 35 H 2.821953 7.125911 4.730283 3.499212 0.000000 36 H 7.842490 8.805113 8.543363 5.247530 5.211144 37 H 9.099184 8.374783 9.216596 5.629964 6.805553 38 H 10.992126 9.095246 10.831922 7.005850 8.928964 39 H 9.429620 7.383464 9.447072 5.001519 8.073404 40 H 7.129105 6.496990 7.547988 2.761061 5.623565 41 H 3.366817 5.165979 4.088004 3.167223 4.521371 42 H 3.386798 7.829221 4.644829 6.929829 6.061213 43 H 2.135327 7.911921 3.972922 6.557243 4.570082 44 H 2.815966 5.159380 2.707967 3.629762 2.568675 45 H 4.111647 4.597149 3.801695 2.535066 3.067995 46 H 4.260737 7.379085 6.165925 2.658059 3.061189 47 H 4.436170 8.580122 6.760044 3.902164 2.514661 48 H 3.080883 7.836363 5.637050 3.751728 2.474216 36 37 38 39 40 36 H 0.000000 37 H 2.336969 0.000000 38 H 4.727276 2.458448 0.000000 39 H 6.290435 4.956447 4.301716 0.000000 40 H 4.745966 4.297095 4.956074 2.473095 0.000000 41 H 8.223149 8.795480 10.073929 7.347502 5.466864 42 H 11.093912 12.212398 13.883330 11.584383 9.516746 43 H 9.713981 11.119847 13.085404 11.536971 9.243404 44 H 5.988273 7.001134 8.948466 8.246153 6.077655 45 H 4.830744 5.443081 7.241189 6.602136 4.560833 46 H 5.820280 6.901690 8.477713 6.380552 4.040271 47 H 5.394833 7.008108 8.907614 7.551780 5.153824 48 H 6.715317 8.126772 9.937968 8.086595 5.700380 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950590 2.519666 0.000000 44 H 4.468571 5.975851 4.531751 0.000000 45 H 4.539212 7.175262 6.084139 1.772570 0.000000 46 H 3.518156 6.439782 6.086412 4.762079 4.407063 47 H 4.912572 6.913880 6.011169 4.912925 4.850481 48 H 3.563260 5.176698 4.579922 4.426608 4.754182 46 47 48 46 H 0.000000 47 H 1.776287 0.000000 48 H 1.774102 1.771559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322678 0.0729773 0.0655189 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5672826788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5248291506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000695 0.000147 -0.000085 Rot= 1.000000 -0.000004 -0.000009 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1354 736. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2899 1497. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265745 A.U. after 7 cycles NFock= 7 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 0.000006032 -0.000007636 -0.000001929 2 9 -0.000000501 0.000003014 0.000000922 3 9 0.000013768 -0.000005055 -0.000012587 4 8 0.000010810 -0.000016984 0.000014695 5 7 -0.000030447 -0.000001912 0.000011445 6 7 0.000014368 0.000006301 0.000002690 7 7 0.000017540 0.000015132 -0.000004613 8 7 0.000019724 0.000002758 -0.000029731 9 7 -0.000007765 0.000000248 -0.000005721 10 6 0.000002025 0.000001790 -0.000004368 11 6 0.000000617 -0.000013642 -0.000003958 12 6 0.000003105 -0.000010560 -0.000019576 13 6 -0.000037025 0.000001608 0.000005467 14 6 0.000004258 -0.000004374 -0.000013979 15 6 0.000004125 -0.000002453 0.000008380 16 6 0.000001002 0.000011898 -0.000012786 17 6 -0.000001154 0.000002037 0.000013222 18 6 -0.000034281 -0.000001950 0.000014073 19 6 -0.000008418 -0.000000966 -0.000007093 20 6 0.000001707 0.000002823 0.000007470 21 6 0.000004427 -0.000002613 0.000020146 22 6 0.000011021 -0.000010512 -0.000007428 23 6 -0.000001837 0.000002879 0.000003267 24 6 0.000012390 -0.000003101 0.000016651 25 6 0.000002231 -0.000013108 -0.000000067 26 6 0.000023492 -0.000020319 -0.000021034 27 6 -0.000013116 0.000000429 0.000018643 28 6 -0.000015385 0.000005226 0.000022978 29 6 0.000004423 -0.000001188 -0.000002058 30 6 -0.000007719 0.000001196 0.000008749 31 6 -0.000006104 0.000009923 -0.000000942 32 1 0.000005662 -0.000000101 0.000001767 33 1 0.000008135 0.000004473 0.000009851 34 1 0.000002919 0.000003622 -0.000013207 35 1 -0.000000786 0.000006119 0.000002537 36 1 0.000003963 0.000000093 0.000001841 37 1 0.000000920 -0.000002026 -0.000012370 38 1 0.000006045 -0.000000649 -0.000012298 39 1 -0.000009699 0.000006196 0.000005141 40 1 -0.000006285 -0.000000364 -0.000012967 41 1 -0.000005624 0.000005263 -0.000003223 42 1 -0.000000189 0.000003588 -0.000004236 43 1 -0.000000399 0.000000753 -0.000000655 44 1 -0.000000460 0.000011991 -0.000004234 45 1 0.000004256 -0.000011378 0.000007304 46 1 -0.000004557 0.000005336 0.000001100 47 1 0.000003438 0.000008095 0.000003126 48 1 -0.000000654 0.000008099 0.000009593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037025 RMS 0.000010272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000033262 RMS 0.000007028 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= -4.18D-09 DEPred=-3.45D-08 R= 1.21D-01 Trust test= 1.21D-01 RLast= 2.24D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00043 0.00101 0.00179 0.00379 Eigenvalues --- 0.00556 0.00704 0.00770 0.01090 0.01135 Eigenvalues --- 0.01362 0.01492 0.01689 0.01752 0.01901 Eigenvalues --- 0.01907 0.01958 0.02008 0.02056 0.02090 Eigenvalues --- 0.02142 0.02170 0.02188 0.02208 0.02252 Eigenvalues --- 0.02300 0.02337 0.02476 0.02649 0.02763 Eigenvalues --- 0.02934 0.03146 0.03554 0.04114 0.04446 Eigenvalues --- 0.04556 0.04741 0.04838 0.05316 0.05392 Eigenvalues --- 0.05471 0.05549 0.05819 0.06192 0.06722 Eigenvalues --- 0.07485 0.07805 0.08264 0.08911 0.09709 Eigenvalues --- 0.10964 0.11962 0.12277 0.13219 0.13682 Eigenvalues --- 0.13987 0.14593 0.14890 0.15223 0.15457 Eigenvalues --- 0.15681 0.15757 0.15865 0.15944 0.16296 Eigenvalues --- 0.16978 0.17381 0.17963 0.18841 0.19560 Eigenvalues --- 0.20152 0.20414 0.21100 0.21675 0.22021 Eigenvalues --- 0.22457 0.22658 0.22835 0.23285 0.23836 Eigenvalues --- 0.24349 0.24615 0.25264 0.25608 0.26927 Eigenvalues --- 0.27241 0.27962 0.28135 0.28998 0.29579 Eigenvalues --- 0.30522 0.31425 0.32549 0.32824 0.33279 Eigenvalues --- 0.33632 0.34095 0.34331 0.34580 0.34785 Eigenvalues --- 0.34925 0.35345 0.35411 0.35494 0.35597 Eigenvalues --- 0.35687 0.35815 0.35933 0.36199 0.36290 Eigenvalues --- 0.36710 0.37102 0.37925 0.38542 0.40282 Eigenvalues --- 0.41136 0.41484 0.42586 0.43658 0.44352 Eigenvalues --- 0.45124 0.45718 0.46596 0.47183 0.47727 Eigenvalues --- 0.48040 0.48101 0.48963 0.49784 0.50548 Eigenvalues --- 0.51376 0.52473 0.53701 0.54301 0.59157 Eigenvalues --- 0.60185 0.65142 1.25139 Eigenvalue 1 is 3.95D-08 Eigenvector: D73 D50 D52 D48 D113 1 -0.21381 -0.21156 -0.19137 -0.17967 -0.17533 D42 D5 D34 D39 D102 1 -0.17460 0.17370 -0.17002 -0.16845 0.16588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-2.27017793D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01116 0.01018 0.00336 0.00693 0.96837 Iteration 1 RMS(Cart)= 0.00038915 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 3.27708 0.00000 0.00000 0.00002 0.00002 3.27710 R2 3.24742 0.00000 0.00001 0.00000 0.00000 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53906 0.00002 0.00005 0.00000 0.00005 2.53911 R5 2.65181 0.00002 0.00007 0.00000 0.00007 2.65188 R6 1.83959 -0.00001 -0.00003 0.00000 -0.00003 1.83956 R7 2.55514 0.00002 0.00005 0.00001 0.00006 2.55520 R8 2.54156 0.00001 0.00002 -0.00001 0.00001 2.54157 R9 2.73365 0.00002 0.00003 -0.00001 0.00003 2.73368 R10 2.49427 0.00001 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00001 0.00002 2.56902 R12 2.49541 0.00001 0.00001 0.00000 0.00001 2.49542 R13 2.46132 0.00000 0.00001 0.00000 0.00001 2.46133 R14 2.60692 0.00003 0.00008 0.00001 0.00009 2.60701 R15 2.19140 -0.00001 -0.00001 0.00000 -0.00001 2.19139 R16 2.04220 0.00000 0.00001 0.00000 0.00002 2.04221 R17 2.04192 -0.00001 -0.00002 -0.00001 -0.00003 2.04189 R18 2.93592 0.00000 -0.00003 -0.00001 -0.00004 2.93588 R19 2.06084 0.00001 0.00003 -0.00001 0.00002 2.06086 R20 2.06056 0.00001 0.00003 0.00000 0.00003 2.06060 R21 2.95568 -0.00002 -0.00008 0.00001 -0.00007 2.95561 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90169 -0.00002 -0.00006 -0.00002 -0.00008 2.90161 R24 2.84663 -0.00001 -0.00002 0.00000 -0.00002 2.84661 R25 2.06415 0.00000 0.00001 0.00000 0.00000 2.06416 R26 2.06346 -0.00001 -0.00002 0.00000 -0.00002 2.06344 R27 2.06448 -0.00001 -0.00002 0.00000 -0.00002 2.06445 R28 2.06414 -0.00001 -0.00002 0.00000 -0.00002 2.06412 R29 2.58131 -0.00001 -0.00003 0.00000 -0.00003 2.58128 R30 2.04039 0.00000 0.00000 0.00000 -0.00001 2.04039 R31 2.78687 0.00001 0.00003 0.00000 0.00003 2.78690 R32 2.71323 -0.00002 -0.00004 0.00000 -0.00004 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64478 0.00000 0.00001 0.00000 0.00002 2.64479 R35 2.61842 -0.00001 -0.00002 0.00001 -0.00002 2.61840 R36 2.04944 -0.00001 -0.00002 0.00000 -0.00002 2.04942 R37 2.64464 -0.00002 -0.00004 0.00000 -0.00005 2.64459 R38 2.04832 -0.00001 -0.00003 0.00000 -0.00003 2.04828 R39 2.64355 -0.00001 -0.00003 0.00000 -0.00003 2.64353 R40 2.61947 0.00001 0.00002 0.00000 0.00002 2.61949 R41 2.04847 -0.00001 -0.00003 0.00000 -0.00003 2.04844 R42 2.04762 0.00001 0.00003 0.00000 0.00003 2.04765 R43 2.63367 -0.00003 -0.00007 0.00000 -0.00007 2.63360 R44 2.63575 0.00001 0.00003 0.00000 0.00003 2.63579 R45 2.61809 -0.00001 -0.00001 0.00000 -0.00001 2.61808 R46 2.04401 -0.00001 -0.00002 0.00000 -0.00002 2.04399 R47 2.61743 0.00000 -0.00001 0.00000 0.00000 2.61743 R48 2.62743 0.00001 0.00002 0.00000 0.00003 2.62746 R49 2.04687 0.00001 0.00001 0.00000 0.00001 2.04688 R50 2.61579 0.00000 -0.00002 0.00000 -0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56288 0.00001 0.00002 -0.00001 0.00002 1.56289 A2 1.86318 0.00000 -0.00001 0.00002 0.00001 1.86319 A3 1.91286 -0.00002 -0.00006 0.00000 -0.00006 1.91281 A4 2.11043 0.00002 0.00009 -0.00003 0.00006 2.11049 A5 2.25788 0.00000 -0.00004 0.00003 0.00000 2.25787 A6 1.78759 0.00001 0.00002 0.00000 0.00002 1.78761 A7 1.78550 -0.00001 -0.00003 0.00000 -0.00003 1.78547 A8 1.95830 -0.00001 -0.00004 0.00000 -0.00004 1.95825 A9 2.00979 0.00000 0.00001 0.00000 0.00001 2.00980 A10 2.12248 0.00000 -0.00001 0.00001 0.00000 2.12248 A11 2.15089 0.00000 -0.00001 0.00000 -0.00001 2.15088 A12 1.92900 0.00002 0.00005 0.00001 0.00006 1.92906 A13 2.14423 0.00000 0.00002 0.00000 0.00002 2.14425 A14 2.20994 -0.00001 -0.00008 -0.00001 -0.00008 2.20985 A15 1.95453 0.00003 0.00013 0.00001 0.00014 1.95467 A16 1.90286 -0.00002 -0.00011 0.00002 -0.00008 1.90278 A17 1.85838 0.00000 0.00001 -0.00003 -0.00002 1.85836 A18 1.93027 0.00000 0.00001 0.00000 0.00001 1.93029 A19 1.91796 -0.00001 -0.00011 0.00000 -0.00011 1.91786 A20 1.89772 0.00001 0.00006 -0.00001 0.00006 1.89777 A21 1.91470 0.00000 -0.00002 -0.00002 -0.00003 1.91467 A22 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A23 1.86863 0.00000 -0.00002 0.00000 -0.00002 1.86861 A24 1.91561 0.00000 0.00004 0.00001 0.00005 1.91566 A25 1.90765 0.00000 0.00002 0.00002 0.00004 1.90769 A26 1.92729 -0.00001 -0.00001 -0.00001 -0.00002 1.92726 A27 1.94338 -0.00001 -0.00003 -0.00001 -0.00004 1.94334 A28 1.92677 0.00001 0.00006 -0.00001 0.00004 1.92682 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91516 -0.00001 -0.00007 0.00001 -0.00005 1.91511 A31 1.90277 0.00001 0.00005 0.00000 0.00006 1.90283 A32 1.88969 0.00000 0.00000 0.00000 -0.00001 1.88968 A33 1.92180 0.00000 -0.00001 0.00001 0.00000 1.92180 A34 1.92643 0.00000 -0.00002 0.00000 -0.00002 1.92641 A35 1.92854 -0.00001 -0.00007 -0.00001 -0.00008 1.92846 A36 1.89914 0.00000 0.00003 0.00000 0.00004 1.89918 A37 1.89593 0.00001 0.00003 0.00000 0.00003 1.89596 A38 1.89126 0.00001 0.00004 0.00000 0.00004 1.89130 A39 1.98455 0.00000 0.00001 0.00000 0.00001 1.98456 A40 2.14466 0.00000 -0.00004 -0.00001 -0.00005 2.14461 A41 2.15390 0.00000 0.00003 0.00001 0.00004 2.15394 A42 1.92605 -0.00001 -0.00003 0.00001 -0.00002 1.92603 A43 2.11054 0.00001 0.00005 0.00000 0.00005 2.11059 A44 2.24637 0.00000 -0.00002 -0.00001 -0.00004 2.24633 A45 1.99290 0.00001 0.00004 0.00000 0.00003 1.99293 A46 2.08171 0.00000 -0.00002 -0.00001 -0.00003 2.08168 A47 2.20852 -0.00001 -0.00002 0.00001 0.00000 2.20852 A48 2.11371 -0.00001 -0.00003 0.00001 -0.00002 2.11369 A49 2.09039 0.00001 0.00002 0.00000 0.00002 2.09041 A50 2.07908 0.00000 0.00001 -0.00001 0.00000 2.07908 A51 2.10651 0.00000 -0.00001 0.00001 0.00000 2.10651 A52 2.09981 -0.00001 -0.00008 0.00000 -0.00008 2.09973 A53 2.07670 0.00001 0.00009 -0.00001 0.00009 2.07679 A54 2.08840 0.00000 0.00001 0.00000 0.00001 2.08841 A55 2.09999 0.00000 0.00002 0.00000 0.00002 2.10001 A56 2.09476 -0.00001 -0.00003 0.00000 -0.00004 2.09472 A57 2.09201 -0.00001 -0.00005 0.00001 -0.00004 2.09197 A58 2.09373 0.00000 0.00003 0.00000 0.00003 2.09376 A59 2.09744 0.00000 0.00002 -0.00001 0.00001 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08875 A61 2.09459 0.00000 -0.00001 -0.00001 -0.00002 2.09458 A62 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A63 2.10614 -0.00001 -0.00002 0.00000 -0.00002 2.10612 A64 2.08473 0.00000 -0.00004 -0.00001 -0.00005 2.08468 A65 2.09230 0.00001 0.00006 0.00001 0.00007 2.09237 A66 2.09868 -0.00001 -0.00001 0.00000 -0.00001 2.09867 A67 2.14000 0.00000 -0.00003 0.00000 -0.00003 2.13997 A68 2.04406 0.00001 0.00003 0.00000 0.00004 2.04410 A69 2.09318 0.00000 -0.00002 0.00000 -0.00002 2.09316 A70 2.08826 0.00000 0.00002 0.00000 0.00001 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07588 0.00000 -0.00002 -0.00001 -0.00002 2.07585 A74 2.13750 0.00000 0.00002 0.00000 0.00002 2.13752 A75 2.06264 0.00000 -0.00001 0.00000 -0.00001 2.06264 A76 2.10127 0.00000 0.00001 0.00000 0.00001 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08139 0.00000 -0.00001 0.00000 -0.00001 2.08137 A79 2.11890 0.00000 -0.00001 0.00001 0.00000 2.11890 A80 2.08290 0.00000 0.00002 0.00000 0.00002 2.08291 A81 2.08420 0.00000 0.00001 0.00001 0.00001 2.08421 A82 2.05134 0.00000 0.00001 -0.00001 0.00000 2.05134 A83 2.14760 0.00000 -0.00002 0.00000 -0.00002 2.14758 A84 3.14088 0.00000 -0.00006 -0.00001 -0.00008 3.14080 A85 3.14268 0.00000 0.00005 0.00008 0.00013 3.14281 D1 -0.00016 0.00000 0.00008 0.00001 0.00009 -0.00007 D2 3.12837 0.00000 -0.00013 0.00003 -0.00011 3.12826 D3 0.00828 0.00000 -0.00006 0.00000 -0.00007 0.00821 D4 -3.11204 0.00000 -0.00006 0.00002 -0.00004 -3.11208 D5 1.24444 0.00000 -0.00003 -0.00010 -0.00013 1.24430 D6 -0.87046 0.00000 -0.00006 -0.00010 -0.00016 -0.87062 D7 -2.97051 0.00000 -0.00003 -0.00008 -0.00011 -2.97062 D8 0.00565 0.00000 0.00002 0.00002 0.00003 0.00569 D9 3.08519 0.00000 0.00002 -0.00003 -0.00001 3.08518 D10 -0.00698 0.00000 -0.00003 -0.00002 -0.00005 -0.00703 D11 3.14049 0.00000 0.00015 0.00002 0.00017 3.14066 D12 -3.07970 0.00000 -0.00003 0.00003 -0.00001 -3.07970 D13 0.06778 0.00000 0.00015 0.00007 0.00022 0.06799 D14 -1.59330 0.00000 0.00010 -0.00008 0.00002 -1.59329 D15 2.54802 0.00000 0.00007 -0.00011 -0.00003 2.54799 D16 0.50347 0.00000 0.00005 -0.00010 -0.00005 0.50342 D17 1.47264 0.00000 0.00010 -0.00014 -0.00004 1.47260 D18 -0.66922 0.00000 0.00007 -0.00017 -0.00009 -0.66931 D19 -2.71377 0.00000 0.00005 -0.00015 -0.00010 -2.71387 D20 -0.00271 0.00000 0.00000 -0.00001 -0.00001 -0.00272 D21 3.13203 0.00000 -0.00002 -0.00001 -0.00003 3.13200 D22 -0.00127 0.00000 -0.00002 -0.00001 -0.00002 -0.00130 D23 -3.13589 0.00000 0.00001 -0.00001 0.00000 -3.13589 D24 0.00489 0.00000 0.00003 0.00002 0.00004 0.00493 D25 3.14032 0.00000 -0.00016 -0.00003 -0.00019 3.14014 D26 -0.00802 0.00000 -0.00007 -0.00001 -0.00008 -0.00811 D27 -3.13647 0.00000 0.00014 -0.00003 0.00011 -3.13636 D28 0.01482 0.00000 0.00002 0.00000 0.00003 0.01484 D29 -3.13730 0.00000 0.00015 -0.00002 0.00013 -3.13717 D30 0.94143 0.00000 0.00028 -0.00001 0.00027 0.94169 D31 3.06458 0.00000 0.00029 -0.00003 0.00026 3.06484 D32 -1.10251 0.00000 0.00030 -0.00002 0.00028 -1.10223 D33 3.06765 0.00000 0.00024 0.00003 0.00027 3.06792 D34 -1.09239 0.00000 0.00025 0.00001 0.00026 -1.09213 D35 1.02371 0.00000 0.00026 0.00002 0.00029 1.02400 D36 -1.12022 0.00000 0.00026 0.00002 0.00028 -1.11994 D37 1.00293 0.00000 0.00027 0.00000 0.00027 1.00320 D38 3.11903 0.00000 0.00028 0.00001 0.00030 3.11932 D39 -1.03723 0.00000 0.00004 0.00006 0.00010 -1.03713 D40 1.09456 0.00000 -0.00003 0.00006 0.00003 1.09460 D41 -3.12573 0.00000 0.00000 0.00006 0.00005 -3.12568 D42 3.13160 0.00000 0.00004 0.00008 0.00012 3.13172 D43 -1.01979 0.00000 -0.00003 0.00008 0.00005 -1.01974 D44 1.04310 0.00000 0.00000 0.00007 0.00007 1.04317 D45 1.02735 0.00000 0.00001 0.00005 0.00006 1.02741 D46 -3.12404 0.00000 -0.00006 0.00005 -0.00001 -3.12405 D47 -1.06115 0.00000 -0.00004 0.00004 0.00001 -1.06114 D48 -0.03105 0.00000 -0.00017 0.00006 -0.00011 -0.03116 D49 -3.13937 0.00000 -0.00004 0.00005 0.00001 -3.13937 D50 2.04177 0.00000 -0.00020 0.00005 -0.00014 2.04163 D51 -1.06656 0.00000 -0.00007 0.00004 -0.00002 -1.06658 D52 -2.13242 0.00000 -0.00015 0.00008 -0.00007 -2.13249 D53 1.04244 0.00000 -0.00002 0.00007 0.00005 1.04249 D54 1.00489 0.00000 -0.00003 0.00002 -0.00001 1.00487 D55 3.10199 0.00000 -0.00001 0.00003 0.00002 3.10200 D56 -1.08957 0.00000 -0.00002 0.00002 0.00000 -1.08957 D57 -1.13361 0.00000 -0.00004 0.00003 0.00000 -1.13361 D58 0.96349 0.00000 -0.00002 0.00004 0.00003 0.96352 D59 3.05512 0.00000 -0.00003 0.00003 0.00001 3.05513 D60 3.08275 0.00000 -0.00002 0.00002 0.00000 3.08275 D61 -1.10334 0.00000 0.00000 0.00003 0.00003 -1.10331 D62 0.98829 0.00000 -0.00001 0.00003 0.00001 0.98830 D63 2.36724 0.00001 0.00055 -0.00014 0.00041 2.36765 D64 -0.78868 0.00000 0.00031 -0.00011 0.00020 -0.78849 D65 -1.76763 0.00000 0.00050 -0.00015 0.00035 -1.76728 D66 1.35964 0.00000 0.00026 -0.00012 0.00014 1.35977 D67 0.30729 0.00000 0.00052 -0.00014 0.00038 0.30767 D68 -2.84864 0.00000 0.00028 -0.00011 0.00017 -2.84847 D69 -0.01464 0.00000 0.00004 0.00000 0.00004 -0.01460 D70 3.13838 0.00000 -0.00010 0.00002 -0.00007 3.13831 D71 3.10357 0.00000 0.00004 -0.00003 0.00001 3.10358 D72 -0.02660 0.00000 -0.00010 0.00000 -0.00010 -0.02670 D73 2.83232 0.00000 -0.00021 0.00020 -0.00001 2.83231 D74 -0.30764 0.00000 -0.00017 0.00018 0.00001 -0.30762 D75 -0.32122 0.00000 -0.00007 0.00017 0.00010 -0.32112 D76 2.82201 0.00000 -0.00003 0.00016 0.00013 2.82213 D77 3.13130 0.00000 0.00007 -0.00001 0.00006 3.13135 D78 -0.02964 0.00000 0.00010 0.00000 0.00010 -0.02954 D79 -0.01192 0.00000 0.00002 0.00001 0.00003 -0.01189 D80 3.11033 0.00000 0.00006 0.00002 0.00008 3.11041 D81 -3.13481 0.00000 -0.00018 0.00001 -0.00017 -3.13498 D82 0.00086 0.00000 -0.00011 0.00000 -0.00011 0.00074 D83 0.00839 0.00000 -0.00014 -0.00001 -0.00015 0.00824 D84 -3.13913 0.00000 -0.00007 -0.00002 -0.00009 -3.13922 D85 0.00721 0.00000 0.00007 0.00000 0.00006 0.00727 D86 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.11530 0.00000 0.00003 -0.00001 0.00002 -3.11527 D88 0.01651 0.00000 -0.00003 -0.00002 -0.00005 0.01646 D89 3.13884 0.00000 0.00006 0.00000 0.00006 3.13890 D90 0.00114 0.00000 -0.00005 0.00000 -0.00005 0.00109 D91 0.00701 0.00000 0.00013 0.00001 0.00014 0.00714 D92 -3.13070 0.00000 0.00002 0.00001 0.00003 -3.13067 D93 3.14087 0.00000 -0.00017 0.00000 -0.00018 3.14069 D94 0.00200 0.00000 -0.00016 0.00000 -0.00015 0.00185 D95 -0.00461 0.00000 -0.00007 0.00000 -0.00007 -0.00468 D96 3.13970 0.00000 -0.00005 0.00001 -0.00004 3.13966 D97 -0.00022 0.00000 0.00016 0.00001 0.00017 -0.00005 D98 -3.13585 0.00000 0.00009 0.00001 0.00010 -3.13575 D99 3.13865 0.00000 0.00014 0.00000 0.00014 3.13879 D100 0.00301 0.00000 0.00007 0.00001 0.00008 0.00309 D101 -3.10872 0.00000 0.00007 -0.00001 0.00007 -3.10865 D102 0.02602 0.00000 0.00006 -0.00002 0.00004 0.02606 D103 0.00139 0.00000 -0.00005 0.00000 -0.00005 0.00134 D104 3.13613 0.00000 -0.00007 -0.00001 -0.00008 3.13606 D105 -0.02356 0.00000 -0.00003 0.00001 -0.00002 -0.02358 D106 3.10731 0.00000 -0.00002 0.00001 -0.00001 3.10730 D107 -3.13287 0.00000 0.00009 0.00000 0.00010 -3.13277 D108 -0.00200 0.00000 0.00010 0.00000 0.00010 -0.00189 D109 3.13978 0.00000 0.00003 -0.00001 0.00001 3.13979 D110 0.00011 0.00000 -0.00002 -0.00001 -0.00003 0.00008 D111 0.00509 0.00000 0.00004 0.00000 0.00004 0.00513 D112 -3.13457 0.00000 0.00000 0.00000 -0.00001 -3.13458 D113 -3.14076 0.00000 -0.00001 0.00002 0.00001 -3.14075 D114 -0.00011 0.00000 -0.00002 0.00000 -0.00001 -0.00012 D115 -0.00110 0.00000 0.00004 0.00002 0.00006 -0.00104 D116 3.13955 0.00000 0.00003 0.00000 0.00004 3.13959 D117 0.00053 0.00000 0.00001 -0.00002 -0.00001 0.00052 D118 3.14121 0.00000 0.00001 -0.00001 -0.00001 3.14121 D119 -3.14012 0.00000 0.00002 0.00000 0.00002 -3.14010 D120 0.00057 0.00000 0.00002 0.00000 0.00002 0.00059 D121 3.13210 0.00000 -0.00007 0.00000 -0.00007 3.13203 D122 0.00104 0.00000 -0.00009 0.00001 -0.00008 0.00096 D123 -0.00860 0.00000 -0.00007 0.00000 -0.00007 -0.00867 D124 -3.13966 0.00000 -0.00008 0.00000 -0.00008 -3.13974 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001731 0.000006 NO RMS Displacement 0.000389 0.000004 NO Predicted change in Energy=-3.015408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991697 7.926137 6.672900 2 9 0 -2.016728 10.808452 2.836449 3 9 0 2.401704 9.484219 -0.008952 4 8 0 1.073585 8.395228 4.459930 5 7 0 1.118775 11.162745 5.088461 6 7 0 2.141049 10.899759 5.933512 7 7 0 2.716665 12.529586 4.474744 8 7 0 -0.509336 7.358195 6.484850 9 7 0 3.786577 4.284640 11.984556 10 6 0 3.070420 11.743910 5.526274 11 6 0 1.482772 12.129545 4.227258 12 6 0 -0.105877 10.394586 5.141438 13 6 0 -0.065411 9.168576 4.188053 14 6 0 -1.363864 8.315495 4.368322 15 6 0 -1.368178 7.099325 3.431000 16 6 0 -1.496596 7.856825 5.797000 17 6 0 -2.207994 7.237148 8.038263 18 6 0 -0.889359 7.009162 7.764292 19 6 0 2.996876 4.747946 11.272889 20 6 0 0.111154 6.432837 8.681765 21 6 0 -0.107189 6.403981 10.064331 22 6 0 0.833320 5.849508 10.917489 23 6 0 2.017850 5.320556 10.392531 24 6 0 2.251817 5.352587 9.013714 25 6 0 1.302064 5.905860 8.169116 26 6 0 0.056793 9.654391 2.746386 27 6 0 1.182251 9.332413 1.990144 28 6 0 1.304546 9.809462 0.695197 29 6 0 0.340718 10.608750 0.103059 30 6 0 -0.787722 10.936470 0.846303 31 6 0 -0.908158 10.458301 2.139704 32 1 0 4.035904 11.799304 6.008633 33 1 0 0.825850 12.505476 3.456117 34 1 0 0.919427 7.960363 5.317099 35 1 0 -2.220475 8.950545 4.131556 36 1 0 -2.756181 7.023710 8.943662 37 1 0 -1.010115 6.832991 10.484844 38 1 0 0.659145 5.832518 11.987174 39 1 0 3.171051 4.943727 8.610140 40 1 0 1.477412 5.927514 7.100046 41 1 0 1.958646 8.715568 2.422159 42 1 0 0.471714 10.964756 -0.911507 43 1 0 -1.573665 11.558440 0.434878 44 1 0 -0.944882 11.045739 4.893663 45 1 0 -0.215920 10.058767 6.173006 46 1 0 -0.485566 6.482510 3.612216 47 1 0 -2.261768 6.493486 3.598113 48 1 0 -1.360768 7.420997 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896597 0.000000 3 F 8.727173 5.419634 0.000000 4 O 4.652290 4.243746 4.787558 0.000000 5 N 5.466449 3.876655 5.517877 2.838352 0.000000 6 N 5.977809 5.185291 6.114293 3.095739 1.352153 7 N 7.655654 5.296350 5.429272 4.448916 2.190469 8 N 2.553437 5.242837 7.427220 2.771530 4.367522 9 N 9.349823 12.646198 13.145255 8.993177 10.098595 10 C 7.255302 5.830035 6.015988 4.042043 2.082871 11 C 6.608380 3.990756 5.078155 3.763868 1.344941 12 C 4.094700 3.022517 5.800280 2.419301 1.446599 13 C 4.035006 2.885076 4.878641 1.403317 2.487919 14 C 2.848249 2.997949 5.891175 2.440473 3.845638 15 C 3.718783 3.812050 5.633205 2.949622 5.044154 16 C 1.734166 4.212778 7.180128 2.946772 4.274494 17 C 1.718463 6.312659 9.542344 4.991431 5.931192 18 C 2.540041 6.323701 8.796609 4.085723 5.333378 19 C 8.192912 11.534274 12.250161 7.963549 9.106265 20 C 3.986624 7.605366 9.491370 4.754065 6.024878 21 C 4.705226 8.676865 10.828363 6.063712 6.993433 22 C 6.079448 9.900359 11.621449 6.945393 7.892373 23 C 6.761677 10.172965 11.210455 6.748407 7.941831 24 C 6.292616 9.281462 9.924784 5.602038 7.102769 25 C 4.975598 7.967881 8.994146 4.472942 6.095808 26 C 5.262857 2.374753 3.622079 2.357031 2.981316 27 C 6.428660 3.623312 2.346592 2.643855 3.599126 28 C 7.598523 4.076003 1.343639 4.028227 4.600722 29 C 7.839912 3.615087 2.350485 4.941569 5.076073 30 C 6.918731 2.342546 3.607344 4.793817 4.656375 31 C 5.594896 1.355354 4.064572 3.683345 3.646898 32 H 8.051698 6.904990 6.651432 4.770906 3.124350 33 H 6.774341 3.368104 4.859837 4.238296 2.133841 34 H 4.139597 4.783956 5.734640 0.973452 3.216716 35 H 2.846512 2.273902 6.228415 3.356642 4.118263 36 H 2.454832 7.222819 10.621072 6.054091 6.856345 37 H 4.433120 8.678451 11.348536 6.563686 7.238777 38 H 6.778894 10.754347 12.660113 7.962326 8.730110 39 H 7.115275 9.728492 9.772242 5.791067 7.435741 40 H 4.914254 7.362800 8.002644 3.636330 5.619852 41 H 6.572511 4.511695 2.587939 2.244651 3.715269 42 H 8.874213 4.501549 2.594505 5.984736 6.038005 43 H 7.356450 2.554668 4.505878 5.763236 5.390884 44 H 4.133648 2.331799 6.137884 3.359694 2.076131 45 H 3.535951 3.864913 6.737853 2.713820 2.043628 46 H 4.211003 4.654035 5.519007 2.609226 5.163120 47 H 3.469813 4.388520 6.610853 3.934963 5.954090 48 H 4.613296 3.479508 4.914726 3.342379 5.238867 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457711 6.418013 0.000000 9 N 9.114971 11.203620 7.625508 0.000000 10 C 1.319911 1.359465 5.741778 9.892572 0.000000 11 C 2.203862 1.320521 5.641897 11.270569 2.087292 12 C 2.435418 3.601313 3.344727 9.965485 3.472411 13 C 3.303345 4.372474 2.958011 9.973771 4.272776 14 C 4.627381 5.866908 2.475143 10.039017 5.723439 15 C 5.746350 6.874815 3.182864 10.375802 6.757477 16 C 4.744528 6.429201 1.302480 8.885847 6.003362 17 C 6.062910 8.059829 2.305035 7.760504 7.381236 18 C 5.260406 7.368827 1.379570 6.862800 6.565547 19 C 8.190616 10.336692 6.483227 1.159634 9.053867 20 C 5.623767 7.852264 2.463276 5.388127 6.849954 21 C 6.506171 8.760175 3.726249 4.831179 7.694544 22 C 7.214930 9.469920 4.871052 3.508443 8.295408 23 C 7.143216 9.353003 5.080218 2.595392 8.126982 24 C 6.345946 8.504566 4.247538 3.510257 7.326756 25 C 5.535418 7.715130 2.868309 4.833088 6.647896 26 C 4.006599 4.281225 4.423701 11.317654 4.601718 27 C 4.350405 4.330079 5.192436 11.495686 4.678111 28 C 5.415572 4.866018 6.543620 12.811469 5.495425 29 C 6.109015 5.333514 7.212209 13.893822 6.176660 30 C 5.870157 5.290022 6.683918 13.756152 6.118770 31 C 4.887283 4.783512 5.352571 12.532986 5.380589 32 H 2.098880 2.150934 6.372553 9.604374 1.080693 33 H 3.231959 2.147875 6.119677 12.209927 3.147003 34 H 3.242279 4.981709 1.941034 8.135507 4.357264 35 H 5.105817 6.107591 3.316862 10.932747 6.143427 36 H 6.933081 8.957563 3.347528 7.717333 8.240637 37 H 6.868992 9.080825 4.065288 5.634845 8.084263 38 H 8.032421 10.272327 5.828259 3.489522 9.083063 39 H 6.610564 8.651775 4.887919 3.492843 7.467452 40 H 5.150188 7.212164 2.524377 5.647098 6.232567 41 H 4.139271 4.397094 4.943566 10.696442 4.476877 42 H 7.045934 6.041540 8.287089 14.897003 6.986085 43 H 6.668428 5.972485 7.441574 14.664086 6.893782 44 H 3.259688 3.972937 4.039747 10.880254 4.124354 45 H 2.513946 4.193935 2.734306 9.117820 3.749400 46 H 5.639114 6.896765 3.003235 9.652871 6.632570 47 H 6.652377 7.873232 3.485971 10.573263 7.727676 48 H 6.077909 6.861565 4.185664 11.333205 6.940959 11 12 13 14 15 11 C 0.000000 12 C 2.523810 0.000000 13 C 3.341518 1.553602 0.000000 14 C 4.761325 2.550070 1.564041 0.000000 15 C 5.836528 3.921446 2.559713 1.535467 0.000000 16 C 5.440300 2.967168 2.521447 1.506359 2.487620 17 C 7.216722 4.772830 4.810946 3.917124 4.685207 18 C 6.660026 4.353653 4.258103 3.669369 4.360598 19 C 10.316077 8.894172 8.894632 8.911594 9.277818 20 C 7.360465 5.317562 5.263923 4.932126 5.495740 21 C 8.329555 6.337176 6.494257 6.138211 6.787833 22 C 9.198905 7.409628 7.557066 7.334869 7.902921 23 C 9.201046 7.604602 7.592285 7.529725 7.943055 24 C 8.332392 6.780486 6.574064 6.590268 6.879110 25 C 7.369204 5.594443 5.325802 5.230636 5.568150 26 C 3.217574 2.512095 1.526222 2.538028 3.004597 27 C 3.594293 3.566250 2.532648 3.629401 3.683400 28 C 4.229657 4.701140 3.806252 4.779560 4.687527 29 C 4.541599 5.062665 4.350427 5.133915 5.129481 30 C 4.243751 4.382549 3.848957 4.427874 4.662753 31 C 3.587128 3.107752 2.563074 3.125064 3.627917 32 H 3.130629 4.458656 5.201540 6.632122 7.611707 33 H 1.080522 2.857320 3.530577 4.814863 5.834454 34 H 4.345940 2.647177 1.924689 2.497942 3.087376 35 H 4.881520 2.752569 2.166802 1.092305 2.155042 36 H 8.141421 5.730952 5.869967 4.953886 5.685218 37 H 8.568860 6.484951 6.782109 6.303554 7.067945 38 H 10.027324 8.262071 8.513551 8.264663 8.883859 39 H 8.584633 7.244447 6.919457 7.065924 7.216279 40 H 6.835067 5.128126 4.622174 4.608429 4.788781 41 H 3.891026 3.804712 2.724041 3.871263 3.833765 42 H 5.365247 6.107115 5.433256 6.185832 6.097878 43 H 4.904091 5.065636 4.698149 5.102224 5.376121 44 H 2.740846 1.090561 2.189771 2.811719 4.229981 45 H 3.310530 1.090420 2.180627 2.759286 4.195783 46 H 6.011791 4.217466 2.779041 2.168626 1.091927 47 H 6.795775 4.716810 3.511142 2.172365 1.092461 48 H 5.800175 4.242985 2.824027 2.173720 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431737 0.000000 18 C 2.226546 1.365956 0.000000 19 C 7.735747 6.614348 5.703172 0.000000 20 C 3.596452 2.537609 1.474765 4.228496 0.000000 21 C 4.717130 3.035210 2.503640 3.719985 1.399999 22 C 5.973043 4.411925 3.775589 2.453716 2.420798 23 C 6.316875 5.203236 4.267423 1.435758 2.792738 24 C 5.537965 4.938926 3.764609 2.454501 2.420655 25 C 4.155202 3.756323 2.486663 3.721096 1.399564 26 C 3.866589 6.243099 5.750810 10.267353 6.753524 27 C 4.883210 7.243179 6.559714 10.510925 7.371063 28 C 6.139021 8.536706 7.913722 11.847805 8.752773 29 C 6.585574 8.990612 8.553632 12.890667 9.543853 30 C 5.873339 8.211361 7.955667 12.701760 9.082133 31 C 4.526561 6.845320 6.597947 11.457422 7.748672 32 H 6.796799 7.994931 7.091263 8.860791 7.165770 33 H 5.699425 7.612854 7.191090 11.224729 8.043328 34 H 2.465400 4.208152 3.188298 7.078620 3.782541 35 H 2.119889 4.265941 4.328696 9.791896 5.699101 36 H 3.490288 1.079727 2.208200 6.610754 2.939274 37 H 4.822943 2.753909 2.728923 4.585237 2.160662 38 H 6.860269 5.078127 4.649203 2.674226 3.403881 39 H 6.179549 5.875453 4.633401 2.675612 3.403755 40 H 3.776890 4.022140 2.685664 4.594864 2.150313 41 H 4.905679 7.147534 6.289780 9.754761 6.914242 42 H 7.650984 10.058543 9.631652 13.909877 10.615985 43 H 6.516153 8.768546 8.653584 13.591731 9.855027 44 H 3.359997 5.097973 4.953539 9.792557 6.061665 45 H 2.574891 3.925440 3.505111 8.033410 4.421336 46 H 2.772041 4.808964 4.204777 8.591975 5.104789 47 H 2.698015 4.502317 4.416613 9.465856 5.610521 48 H 3.440243 5.717197 5.413425 10.251346 6.539481 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407763 1.399459 0.000000 24 C 2.788214 2.425578 1.398894 0.000000 25 C 2.413703 2.788629 2.408009 1.386177 0.000000 26 C 8.009018 9.046936 9.005077 7.912209 6.708814 27 C 8.685095 9.589050 9.348440 8.143311 7.066493 28 C 10.068315 10.972627 10.709686 9.484660 8.431938 29 C 10.821629 11.825605 11.689783 10.520424 9.386301 30 C 10.294592 11.398848 11.425419 10.350127 9.126765 31 C 8.937493 10.065945 10.152198 9.127200 7.871697 32 H 7.919812 8.351855 8.078693 7.333051 6.846477 33 H 9.042527 9.998702 10.057723 9.169737 8.123674 34 H 5.100243 5.985608 5.825387 4.716007 3.535732 35 H 6.793290 8.061699 8.386897 7.535395 6.162815 36 H 2.942298 4.261369 5.271749 5.279925 4.280054 37 H 1.084506 2.133699 3.385935 3.872469 3.401226 38 H 2.147362 1.083905 2.156634 3.407111 3.872504 39 H 3.872192 3.407240 2.156105 1.083987 2.147862 40 H 3.394845 3.872185 3.391303 2.142981 1.083572 41 H 8.247054 9.036110 8.663512 7.405685 6.430635 42 H 11.899782 12.892698 12.729054 11.540156 10.427829 43 H 11.020225 12.176642 12.286783 11.258035 10.001996 44 H 6.998818 8.151644 8.473079 7.720472 6.495823 45 H 5.339634 6.428755 6.726423 6.025569 4.851327 46 H 6.463678 7.450314 7.320513 6.160046 4.928843 47 H 6.816318 7.972926 8.115110 7.141626 5.825828 48 H 7.845026 8.947055 8.939383 7.825602 6.543478 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405891 1.385431 0.000000 29 C 2.824641 2.428643 1.385082 0.000000 30 C 2.442795 2.786066 2.381295 1.390392 0.000000 31 C 1.394799 2.379034 2.720965 2.393794 1.384209 32 H 5.574605 5.511546 6.297014 7.067363 7.117689 33 H 3.037079 3.513464 3.888485 3.882773 3.446233 34 H 3.197254 3.608355 4.992941 5.876655 5.635564 35 H 2.756817 4.038566 4.997206 5.053527 4.097507 36 H 7.296542 8.318219 9.606616 10.029933 9.206070 37 H 8.305559 9.122144 10.490673 11.129356 10.478047 38 H 10.018069 10.604882 11.989219 12.811947 12.339479 39 H 8.140796 8.187810 9.476578 10.605362 10.576483 40 H 5.904416 6.147483 7.491428 8.494932 8.326450 41 H 2.145590 1.081630 2.146357 3.402948 3.867592 42 H 3.907608 3.404260 2.147047 1.083164 2.162609 43 H 3.409819 3.868995 3.377985 2.162609 1.083431 44 H 2.747726 3.986303 4.920917 4.979319 4.051884 45 H 3.461158 4.469766 5.690374 6.120179 5.428728 46 H 3.332363 3.678950 4.773060 5.479305 5.251602 47 H 4.011544 4.744084 5.669322 5.993641 5.430043 48 H 2.669561 3.205947 3.958721 4.274814 3.880880 31 32 33 34 35 31 C 0.000000 32 H 6.419552 0.000000 33 H 2.988420 4.161546 0.000000 34 H 4.435719 4.992806 4.912236 0.000000 35 H 2.821875 7.126087 4.730100 3.499280 0.000000 36 H 7.842541 8.806424 8.543644 5.247797 5.211146 37 H 9.099156 8.376338 9.216878 5.630248 6.805386 38 H 10.992133 9.096592 10.832132 7.006096 8.928888 39 H 9.429582 7.383410 9.446902 5.001402 8.073466 40 H 7.129093 6.497306 7.548002 2.760928 5.623613 41 H 3.366819 5.165968 4.088484 3.167173 4.521316 42 H 3.386802 7.828682 4.644930 6.929816 6.061139 43 H 2.135330 7.911511 3.972711 6.557266 4.570000 44 H 2.816154 5.159384 2.707926 3.629668 2.568615 45 H 4.111733 4.597226 3.801730 2.534737 3.068211 46 H 4.260727 7.379349 6.166060 2.657947 3.061180 47 H 4.436099 8.580383 6.759998 3.902133 2.514638 48 H 3.080798 7.836361 5.637007 3.751617 2.474159 36 37 38 39 40 36 H 0.000000 37 H 2.336742 0.000000 38 H 4.727194 2.458530 0.000000 39 H 6.290440 4.956408 4.301625 0.000000 40 H 4.745932 4.297038 4.956068 2.473183 0.000000 41 H 8.223257 8.795710 10.074233 7.347640 5.466942 42 H 11.093940 12.212457 13.883478 11.584514 9.516838 43 H 9.713986 11.119769 13.085380 11.536969 9.243422 44 H 5.988323 7.000914 8.948099 8.245463 6.077159 45 H 4.831256 5.443191 7.240958 6.601123 4.560047 46 H 5.820043 6.901522 8.477781 6.381061 4.040577 47 H 5.394485 7.007778 8.907578 7.552329 5.154156 48 H 6.715093 8.126554 9.937968 8.086995 5.700602 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950599 2.519680 0.000000 44 H 4.468613 5.976061 4.531997 0.000000 45 H 4.538918 7.175234 6.084292 1.772630 0.000000 46 H 3.518089 6.439796 6.086419 4.761947 4.406810 47 H 4.912474 6.913816 6.011098 4.912804 4.850443 48 H 3.563095 5.176635 4.579873 4.426531 4.754050 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774106 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322689 0.0729764 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5489058478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5064526388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000153 -0.000148 0.000143 Rot= 1.000000 0.000005 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 9.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 6 cycles NFock= 6 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 0.000004181 0.000000791 -0.000000806 2 9 -0.000000036 0.000000152 0.000002658 3 9 -0.000001884 -0.000000333 0.000000674 4 8 0.000003079 -0.000000370 -0.000000497 5 7 0.000007519 -0.000005556 0.000002309 6 7 0.000001389 0.000001339 -0.000000899 7 7 0.000002702 -0.000004908 0.000003201 8 7 -0.000001493 0.000003990 -0.000001298 9 7 0.000002086 -0.000000769 -0.000001285 10 6 -0.000000620 0.000000632 -0.000003693 11 6 0.000000444 0.000004770 0.000001385 12 6 -0.000003257 0.000000490 0.000002789 13 6 0.000000446 -0.000002255 0.000002302 14 6 0.000003369 0.000005164 0.000004472 15 6 -0.000001638 -0.000001405 -0.000002045 16 6 -0.000002272 -0.000001019 0.000003117 17 6 -0.000000267 -0.000001580 0.000003699 18 6 0.000000784 -0.000001090 -0.000004129 19 6 -0.000005957 -0.000005431 -0.000002568 20 6 0.000000206 -0.000001905 -0.000000373 21 6 0.000000910 -0.000001127 0.000002435 22 6 -0.000001148 0.000000762 -0.000000873 23 6 0.000003245 0.000000069 -0.000004381 24 6 -0.000001669 -0.000001555 -0.000000902 25 6 0.000000484 -0.000001898 0.000000329 26 6 -0.000001642 0.000002551 0.000001241 27 6 -0.000000626 0.000001401 0.000001088 28 6 0.000000023 0.000000742 -0.000003039 29 6 -0.000000347 0.000002163 0.000001722 30 6 0.000000371 -0.000000046 0.000001339 31 6 0.000001954 0.000000601 -0.000000604 32 1 0.000000519 -0.000002113 -0.000000260 33 1 -0.000000203 0.000000099 -0.000001573 34 1 -0.000003253 -0.000000556 -0.000001897 35 1 -0.000000425 0.000002693 0.000000278 36 1 -0.000000813 0.000001519 0.000000994 37 1 0.000000102 0.000000080 0.000000585 38 1 -0.000000557 -0.000001516 -0.000000535 39 1 -0.000000795 -0.000001561 -0.000002121 40 1 0.000000323 -0.000000957 -0.000000621 41 1 -0.000000239 -0.000000421 -0.000000602 42 1 -0.000000645 0.000001378 0.000000335 43 1 0.000000454 0.000001604 0.000000541 44 1 0.000000169 0.000003438 -0.000000094 45 1 -0.000000253 -0.000000572 -0.000001516 46 1 -0.000001488 0.000001113 0.000000177 47 1 -0.000001884 0.000000732 0.000000303 48 1 -0.000001347 0.000000668 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007519 RMS 0.000002097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005020 RMS 0.000001230 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= -2.84D-08 DEPred=-3.02D-08 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00131 0.00193 0.00407 0.00540 Eigenvalues --- 0.00595 0.00722 0.00812 0.01008 0.01136 Eigenvalues --- 0.01330 0.01519 0.01690 0.01782 0.01891 Eigenvalues --- 0.01941 0.01951 0.01991 0.02065 0.02090 Eigenvalues --- 0.02152 0.02174 0.02184 0.02218 0.02261 Eigenvalues --- 0.02303 0.02352 0.02485 0.02595 0.02794 Eigenvalues --- 0.02890 0.03293 0.03434 0.04146 0.04467 Eigenvalues --- 0.04643 0.04839 0.05179 0.05405 0.05419 Eigenvalues --- 0.05528 0.05655 0.05738 0.06211 0.06627 Eigenvalues --- 0.07682 0.07791 0.08150 0.08800 0.10798 Eigenvalues --- 0.11804 0.12004 0.12459 0.13346 0.13852 Eigenvalues --- 0.13985 0.14628 0.14896 0.15327 0.15501 Eigenvalues --- 0.15733 0.15741 0.15857 0.15958 0.16376 Eigenvalues --- 0.16955 0.17282 0.18520 0.18636 0.19701 Eigenvalues --- 0.19976 0.21142 0.21580 0.21728 0.22173 Eigenvalues --- 0.22347 0.22628 0.22839 0.23200 0.23744 Eigenvalues --- 0.24431 0.24783 0.25216 0.25777 0.26843 Eigenvalues --- 0.27429 0.28190 0.28403 0.29240 0.29941 Eigenvalues --- 0.30259 0.31529 0.32551 0.32933 0.33435 Eigenvalues --- 0.33702 0.34059 0.34460 0.34643 0.34819 Eigenvalues --- 0.34902 0.35299 0.35413 0.35491 0.35579 Eigenvalues --- 0.35649 0.35749 0.35891 0.36126 0.36327 Eigenvalues --- 0.36701 0.37277 0.37836 0.38431 0.40497 Eigenvalues --- 0.41276 0.41735 0.42705 0.43972 0.44452 Eigenvalues --- 0.44924 0.45573 0.46565 0.46872 0.47262 Eigenvalues --- 0.47829 0.48095 0.48548 0.49314 0.49562 Eigenvalues --- 0.51424 0.51537 0.53108 0.54635 0.59587 Eigenvalues --- 0.59691 0.64108 1.24956 Eigenvalue 1 is 5.20D-08 Eigenvector: D19 D18 D76 D17 D31 1 -0.27340 -0.24409 0.22157 -0.21012 -0.18923 D74 D34 D113 D102 D30 1 0.18493 -0.16946 -0.16443 0.16187 -0.15708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-8.71717635D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.69720 0.04224 0.03401 0.10198 0.12457 Iteration 1 RMS(Cart)= 0.00013081 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 3.27710 0.00000 0.00000 -0.00002 -0.00002 3.27708 R2 3.24742 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00001 0.00000 0.00000 2.56125 R4 2.53911 0.00000 -0.00001 0.00001 0.00000 2.53911 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55520 0.00000 0.00000 -0.00002 -0.00002 2.55518 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73367 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56902 0.00000 -0.00001 -0.00001 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00000 2.04189 R18 2.93588 0.00000 0.00000 0.00002 0.00002 2.93590 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06060 0.00000 -0.00001 0.00001 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 -0.00001 -0.00002 2.95559 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90161 0.00000 0.00001 0.00000 0.00002 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00001 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 -0.00001 0.00002 0.00001 2.71320 R33 2.64561 0.00000 0.00000 0.00001 0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00001 0.00000 2.64479 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00001 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 -0.00001 -0.00001 2.63359 R44 2.63579 0.00000 0.00000 -0.00001 0.00000 2.63579 R45 2.61808 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61743 0.00000 -0.00001 0.00001 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00001 0.00000 2.04688 R50 2.61578 0.00000 0.00000 -0.00001 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00000 0.00000 0.00000 0.00000 1.56289 A2 1.86319 0.00000 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0.00000 -0.00001 -0.00001 -0.00002 0.00095 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 -0.00001 -0.00001 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-1.948183D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.926005 6.672893 2 9 0 -2.016676 10.808420 2.836408 3 9 0 2.401855 9.484148 -0.008817 4 8 0 1.073577 8.395209 4.460011 5 7 0 1.118790 11.162803 5.088439 6 7 0 2.141142 10.899836 5.933386 7 7 0 2.716525 12.529815 4.474699 8 7 0 -0.509350 7.358279 6.484881 9 7 0 3.786648 4.284656 11.984491 10 6 0 3.070418 11.744088 5.526134 11 6 0 1.482630 12.129717 4.227294 12 6 0 -0.105851 10.394634 5.141476 13 6 0 -0.065384 9.168595 4.188115 14 6 0 -1.363879 8.315595 4.368373 15 6 0 -1.368286 7.099432 3.431030 16 6 0 -1.496636 7.856864 5.797033 17 6 0 -2.208034 7.236989 8.038240 18 6 0 -0.889375 7.009118 7.764282 19 6 0 2.996892 4.747879 11.272834 20 6 0 0.111157 6.432802 8.681744 21 6 0 -0.107143 6.404021 10.064322 22 6 0 0.833365 5.849535 10.917470 23 6 0 2.017845 5.320489 10.392489 24 6 0 2.251766 5.352441 9.013661 25 6 0 1.302019 5.905735 8.169072 26 6 0 0.056858 9.654383 2.746438 27 6 0 1.182342 9.332401 1.990245 28 6 0 1.304653 9.809378 0.695272 29 6 0 0.340816 10.608597 0.103062 30 6 0 -0.787646 10.936337 0.846268 31 6 0 -0.908091 10.458248 2.139693 32 1 0 4.035935 11.799506 6.008419 33 1 0 0.825615 12.505651 3.456232 34 1 0 0.919332 7.960291 5.317142 35 1 0 -2.220451 8.950716 4.131635 36 1 0 -2.756227 7.023468 8.943617 37 1 0 -1.010029 6.833110 10.484839 38 1 0 0.659231 5.832600 11.987163 39 1 0 3.170965 4.943514 8.610076 40 1 0 1.477333 5.927327 7.099996 41 1 0 1.958748 8.715608 2.422313 42 1 0 0.471818 10.964543 -0.911525 43 1 0 -1.573595 11.558264 0.434788 44 1 0 -0.944850 11.045785 4.893669 45 1 0 -0.215904 10.058857 6.173055 46 1 0 -0.485687 6.482589 3.612224 47 1 0 -2.261891 6.493623 3.598169 48 1 0 -1.360893 7.421105 2.387210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896705 0.000000 3 F 8.727205 5.419633 0.000000 4 O 4.652304 4.243741 4.787540 0.000000 5 N 5.466621 3.876645 5.517804 2.838405 0.000000 6 N 5.978059 5.185275 6.114076 3.095753 1.352143 7 N 7.655821 5.296262 5.429275 4.449097 2.190469 8 N 2.553430 5.242792 7.427150 2.771458 4.367527 9 N 9.349827 12.646165 13.145030 8.993064 10.098609 10 C 7.255534 5.829977 6.015812 4.042151 2.082864 11 C 6.608501 3.990680 5.078252 3.764045 1.344943 12 C 4.094853 3.022550 5.800266 2.419327 1.446597 13 C 4.035073 2.885079 4.878635 1.403312 2.487914 14 C 2.848259 2.997873 5.891185 2.440477 3.845613 15 C 3.718677 3.811900 5.633239 2.949667 5.044159 16 C 1.734156 4.212770 7.180124 2.946768 4.274552 17 C 1.718469 6.312748 9.542323 4.991409 5.931366 18 C 2.540044 6.323721 8.796536 4.085662 5.333476 19 C 8.192915 11.534266 12.249978 7.963461 9.106330 20 C 3.986629 7.605371 9.491251 4.753979 6.024954 21 C 4.705234 8.676854 10.828222 6.063599 6.993449 22 C 6.079450 9.900346 11.621288 6.945282 7.892395 23 C 6.761673 10.172960 11.210294 6.748322 7.941907 24 C 6.292611 9.281474 9.924648 5.601990 7.102909 25 C 4.975596 7.967897 8.994029 4.472897 6.095953 26 C 5.262926 2.374750 3.622074 2.357026 2.981275 27 C 6.428704 3.623306 2.346591 2.643842 3.599058 28 C 7.598564 4.076000 1.343640 4.028217 4.600676 29 C 7.839963 3.615091 2.350486 4.941562 5.076059 30 C 6.918797 2.342549 3.607345 4.793811 4.656372 31 C 5.594981 1.355357 4.064568 3.683343 3.646882 32 H 8.051956 6.904927 6.651183 4.770993 3.124339 33 H 6.774392 3.367995 4.860100 4.238489 2.133845 34 H 4.139547 4.783934 5.734619 0.973457 3.216858 35 H 2.846565 2.273808 6.228451 3.356641 4.118171 36 H 2.454839 7.222936 10.621056 6.054072 6.856548 37 H 4.433124 8.678417 11.348382 6.563544 7.238732 38 H 6.778902 10.754328 12.659939 7.962202 8.730100 39 H 7.115270 9.728514 9.772114 5.791051 7.435920 40 H 4.914254 7.362836 8.002558 3.636342 5.620065 41 H 6.572548 4.511689 2.587932 2.244637 3.715174 42 H 8.874258 4.501553 2.594512 5.984730 6.038000 43 H 7.356524 2.554676 4.505878 5.763233 5.390899 44 H 4.133823 2.331840 6.137876 3.359711 2.076112 45 H 3.536135 3.864950 6.737841 2.713855 2.043649 46 H 4.210882 4.653884 5.518985 2.609246 5.163135 47 H 3.469633 4.388381 6.610909 3.934990 5.954087 48 H 4.613211 3.479330 4.914811 3.342459 5.238872 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457788 6.418090 0.000000 9 N 9.115052 11.203784 7.625513 0.000000 10 C 1.319913 1.359457 5.741886 9.892749 0.000000 11 C 2.203860 1.320525 5.641924 11.270652 2.087287 12 C 2.435432 3.601305 3.344698 9.965452 3.472416 13 C 3.303320 4.372522 2.957953 9.973690 4.272787 14 C 4.627390 5.866912 2.475133 10.039006 5.723457 15 C 5.746385 6.874881 3.182889 10.375838 6.757543 16 C 4.744650 6.429290 1.302481 8.885853 6.003489 17 C 6.063183 8.060032 2.305030 7.760502 7.381509 18 C 5.260598 7.368987 1.379565 6.862802 6.565760 19 C 8.190762 10.336913 6.483240 1.159632 9.054109 20 C 5.623940 7.852435 2.463278 5.388126 6.850172 21 C 6.506286 8.760270 3.726228 4.831187 7.694696 22 C 7.215048 9.470044 4.871040 3.508456 8.295581 23 C 7.143383 9.353223 5.080226 2.595396 8.127235 24 C 6.346174 8.504873 4.247572 3.510251 7.327086 25 C 5.535654 7.715417 2.868351 4.833083 6.648212 26 C 4.006499 4.281217 4.423646 11.317549 4.601643 27 C 4.350231 4.330091 5.192373 11.495524 4.677988 28 C 5.415409 4.866028 6.543552 12.811296 5.495294 29 C 6.108902 5.333506 7.212141 13.893680 6.176551 30 C 5.870085 5.289981 6.683854 13.756054 6.118682 31 C 4.887221 4.783460 5.352519 12.532911 5.380511 32 H 2.098876 2.150928 6.372687 9.604611 1.080691 33 H 3.231957 2.147883 6.119664 12.209983 3.147001 34 H 3.242453 4.981984 1.940918 8.135437 4.357519 35 H 5.105768 6.107485 3.316849 10.932735 6.143358 36 H 6.933393 8.957795 3.347527 7.717332 8.240948 37 H 6.869050 9.080827 4.065235 5.634864 8.084337 38 H 8.032505 10.272402 5.828239 3.489538 9.083193 39 H 6.610823 8.652157 4.887971 3.492826 7.467838 40 H 5.150483 7.212533 2.524460 5.647087 6.232950 41 H 4.139053 4.397123 4.943511 10.696251 4.476741 42 H 7.045824 6.041539 8.287017 14.896852 6.985976 43 H 6.668387 5.972430 7.441514 14.664011 6.893707 44 H 3.259702 3.972851 4.039718 10.880243 4.124320 45 H 2.514031 4.193947 2.734313 9.117818 3.749457 46 H 5.639158 6.896881 3.003257 9.652907 6.632670 47 H 6.652417 7.873281 3.485992 10.573304 7.727739 48 H 6.077926 6.861623 4.185688 11.333238 6.941005 11 12 13 14 15 11 C 0.000000 12 C 2.523789 0.000000 13 C 3.341575 1.553611 0.000000 14 C 4.761307 2.550044 1.564031 0.000000 15 C 5.836568 3.921444 2.559720 1.535475 0.000000 16 C 5.440348 2.967207 2.521456 1.506363 2.487599 17 C 7.216862 4.772959 4.810978 3.917130 4.685134 18 C 6.660122 4.353704 4.258084 3.669364 4.360572 19 C 10.316208 8.894178 8.894577 8.911593 9.277848 20 C 7.360564 5.317584 5.263880 4.932120 5.495739 21 C 8.329578 6.337145 6.494184 6.138187 6.787831 22 C 9.198951 7.409600 7.556992 7.334849 7.902930 23 C 9.201178 7.604616 7.592235 7.529721 7.943075 24 C 8.332608 6.780552 6.574048 6.590286 6.879137 25 C 7.369410 5.594520 5.325793 5.230655 5.568168 26 C 3.217613 2.512101 1.526226 2.538015 3.004576 27 C 3.594376 3.566236 2.532644 3.629412 3.683438 28 C 4.229755 4.701146 3.806252 4.779552 4.687513 29 C 4.541678 5.062698 4.350433 5.133880 5.129390 30 C 4.243777 4.382590 3.848963 4.427816 4.662615 31 C 3.587120 3.107786 2.563082 3.125015 3.627805 32 H 3.130625 4.458660 5.201540 6.632148 7.611783 33 H 1.080524 2.857284 3.530648 4.814816 5.834470 34 H 4.346169 2.647241 1.924673 2.497890 3.087344 35 H 4.881394 2.752492 2.166789 1.092309 2.155060 36 H 8.141584 5.731102 5.870009 4.953895 5.685135 37 H 8.568796 6.484868 6.782004 6.303501 7.067920 38 H 10.027324 8.262017 8.513464 8.264635 8.883867 39 H 8.584915 7.244544 6.919466 7.065960 7.216322 40 H 6.835356 5.128266 4.622212 4.608478 4.788809 41 H 3.891116 3.804674 2.724034 3.871305 3.833887 42 H 5.365335 6.107153 5.433262 6.185793 6.097774 43 H 4.904097 5.065690 4.698157 5.102154 5.375946 44 H 2.740734 1.090562 2.189774 2.811665 4.229931 45 H 3.310509 1.090419 2.180645 2.759291 4.195817 46 H 6.011875 4.217462 2.779017 2.168616 1.091929 47 H 6.795792 4.716799 3.511147 2.172377 1.092461 48 H 5.800221 4.242993 2.824062 2.173736 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431735 0.000000 18 C 2.226546 1.365958 0.000000 19 C 7.735759 6.614342 5.703175 0.000000 20 C 3.596457 2.537610 1.474768 4.228496 0.000000 21 C 4.717117 3.035225 2.503640 3.719992 1.400002 22 C 5.973035 4.411928 3.775587 2.453727 2.420797 23 C 6.316881 5.203222 4.267420 1.435765 2.792731 24 C 5.537991 4.938905 3.764610 2.454500 2.420651 25 C 4.155231 3.756305 2.486668 3.721096 1.399565 26 C 3.866594 6.243132 5.750786 10.267278 6.753472 27 C 4.883213 7.243179 6.559661 10.510798 7.370974 28 C 6.139015 8.536705 7.913666 11.847668 8.752681 29 C 6.585559 8.990630 8.553591 12.890561 9.543783 30 C 5.873321 8.211402 7.955647 12.701693 9.082090 31 C 4.526557 6.845378 6.597943 11.457376 7.748645 32 H 6.796945 7.995242 7.091513 8.861102 7.166036 33 H 5.699424 7.612925 7.191131 11.224827 8.043378 34 H 2.465339 4.208082 3.188204 7.078567 3.782448 35 H 2.119899 4.265978 4.328705 9.791895 5.699103 36 H 3.490287 1.079729 2.208205 6.610743 2.939278 37 H 4.822901 2.753939 2.728912 4.585253 2.160662 38 H 6.860255 5.078140 4.649203 2.674237 3.403883 39 H 6.179589 5.875429 4.633406 2.675603 3.403753 40 H 3.776945 4.022120 2.685676 4.594859 2.150318 41 H 4.905696 7.147518 6.289717 9.754605 6.914135 42 H 7.650963 10.058556 9.631607 13.909763 10.615910 43 H 6.516131 8.768604 8.653576 13.591686 9.855000 44 H 3.360023 5.098125 4.953602 9.792583 6.061705 45 H 2.574964 3.925612 3.505207 8.033448 4.421398 46 H 2.772010 4.808868 4.204734 8.592003 5.104775 47 H 2.697971 4.502191 4.416564 9.465881 5.610507 48 H 3.440234 5.717139 5.413406 10.251377 6.539482 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788218 2.425583 1.398895 0.000000 25 C 2.413710 2.788635 2.408008 1.386175 0.000000 26 C 8.008943 9.046856 9.005010 7.912168 6.708782 27 C 8.684981 9.588925 9.348327 8.143225 7.066419 28 C 10.068203 10.972502 10.709565 9.484561 8.431852 29 C 10.821545 11.825511 11.689689 10.520346 9.386232 30 C 10.294537 11.398787 11.425361 10.350083 9.126726 31 C 8.937450 10.065896 10.152158 9.127179 7.871682 32 H 7.920020 8.352090 8.079012 7.333444 6.846844 33 H 9.042499 9.998701 10.057815 9.169915 8.123837 34 H 5.100132 5.985512 5.825327 4.715985 3.535698 35 H 6.793268 8.061679 8.386894 7.535415 6.162840 36 H 2.942336 4.261382 5.271729 5.279889 4.280024 37 H 1.084507 2.133704 3.385938 3.872474 3.401230 38 H 2.147362 1.083906 2.156635 3.407115 3.872510 39 H 3.872196 3.407245 2.156106 1.083988 2.147862 40 H 3.394854 3.872190 3.391300 2.142978 1.083571 41 H 8.246917 9.035959 8.663373 7.405580 6.430546 42 H 11.899696 12.892600 12.728954 11.540070 10.427753 43 H 11.020192 12.176603 12.286745 11.258005 10.001970 44 H 6.998812 8.151640 8.473110 7.720547 6.495907 45 H 5.339626 6.428751 6.726470 6.025678 4.851454 46 H 6.463671 7.450320 7.320529 6.160065 4.928846 47 H 6.816312 7.972931 8.115120 7.141635 5.825824 48 H 7.845024 8.947063 8.939405 7.825633 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393634 0.000000 28 C 2.405888 1.385432 0.000000 29 C 2.824641 2.428643 1.385080 0.000000 30 C 2.442793 2.786063 2.381292 1.390394 0.000000 31 C 1.394799 2.379029 2.720960 2.393793 1.384206 32 H 5.574507 5.511381 6.296828 7.067207 7.117569 33 H 3.037190 3.513672 3.888736 3.882988 3.446341 34 H 3.197238 3.608338 4.992923 5.876635 5.635542 35 H 2.756819 4.038593 4.997224 5.053520 4.097470 36 H 7.296587 8.318225 9.606624 10.029967 9.206134 37 H 8.305460 9.122010 10.490545 11.129258 10.477975 38 H 10.017977 10.604744 11.989083 12.811846 12.339413 39 H 8.140774 8.187741 9.476490 10.605291 10.576447 40 H 5.904419 6.147447 7.491370 8.494884 8.326429 41 H 2.145587 1.081629 2.146356 3.402946 3.867588 42 H 3.907608 3.404262 2.147048 1.083164 2.162610 43 H 3.409819 3.868992 3.377982 2.162609 1.083432 44 H 2.747730 3.986290 4.920925 4.979357 4.051931 45 H 3.461171 4.469758 5.690382 6.120210 5.428768 46 H 3.332300 3.678936 4.772992 5.479167 5.251435 47 H 4.011539 4.744136 5.669328 5.993569 5.429923 48 H 2.669569 3.206038 3.958742 4.274723 3.880718 31 32 33 34 35 31 C 0.000000 32 H 6.419456 0.000000 33 H 2.988456 4.161545 0.000000 34 H 4.435701 4.993061 4.912440 0.000000 35 H 2.821839 7.126029 4.729932 3.499229 0.000000 36 H 7.842620 8.806781 8.543730 5.247732 5.211190 37 H 9.099091 8.376466 9.216758 5.630103 6.805333 38 H 10.992077 9.096784 10.832085 7.005990 8.928859 39 H 9.429573 7.383863 9.447153 5.001421 8.073504 40 H 7.129102 6.497729 7.548252 2.760956 5.623669 41 H 3.366814 5.165781 4.088693 3.167163 4.521367 42 H 3.386801 7.828519 4.645157 6.929797 6.061128 43 H 2.135330 7.911409 3.972766 6.557246 4.569947 44 H 2.816192 5.159359 2.707763 3.629708 2.568495 45 H 4.111769 4.597294 3.801670 2.534823 3.068156 46 H 4.260591 7.379460 6.166128 2.657899 3.061183 47 H 4.436009 8.580462 6.759979 3.902072 2.514678 48 H 3.080671 7.836410 5.637042 3.751620 2.474180 36 37 38 39 40 36 H 0.000000 37 H 2.336837 0.000000 38 H 4.727228 2.458542 0.000000 39 H 6.290394 4.956413 4.301627 0.000000 40 H 4.745892 4.297043 4.956073 2.473180 0.000000 41 H 8.223242 8.795553 10.074066 7.347555 5.466899 42 H 11.093970 12.212359 13.883375 11.584432 9.516778 43 H 9.714071 11.119721 13.085339 11.536945 9.243409 44 H 5.988505 7.000861 8.948073 8.245564 6.077291 45 H 4.831442 5.443120 7.240922 6.601264 4.560243 46 H 5.819935 6.901495 8.477790 6.381096 4.040584 47 H 5.394341 7.007755 8.907588 7.552349 5.154152 48 H 6.715023 8.126526 9.937974 8.087043 5.700636 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519678 0.000000 44 H 4.468580 5.976105 4.532061 0.000000 45 H 4.538887 7.175270 6.084345 1.772630 0.000000 46 H 3.518170 6.439646 6.086224 4.761900 4.406851 47 H 4.912601 6.913728 6.010933 4.912748 4.850463 48 H 3.563283 5.176528 4.579660 4.426481 4.754089 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322618 0.0729767 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5458186863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5033656200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000231 -0.000010 -0.000023 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1354 736. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002607 0.000000167 0.000002579 2 9 0.000000383 0.000001217 0.000000814 3 9 -0.000002918 -0.000001159 0.000000007 4 8 0.000000863 -0.000001496 0.000003616 5 7 0.000001420 0.000003970 -0.000000188 6 7 0.000004754 -0.000000916 0.000001909 7 7 -0.000002983 -0.000001379 0.000000164 8 7 -0.000001477 -0.000001009 -0.000003686 9 7 0.000002930 -0.000005266 0.000000551 10 6 0.000001475 -0.000003472 0.000000218 11 6 0.000005364 0.000000947 -0.000000513 12 6 -0.000000098 -0.000002975 -0.000001278 13 6 -0.000002400 0.000004189 0.000000206 14 6 -0.000004402 -0.000000890 0.000003624 15 6 0.000000576 0.000000957 -0.000000448 16 6 0.000004475 0.000003238 0.000000921 17 6 -0.000000595 -0.000000840 0.000002745 18 6 -0.000000509 0.000001573 0.000000916 19 6 -0.000009161 0.000003108 -0.000005988 20 6 -0.000001965 -0.000002900 0.000000376 21 6 0.000000264 0.000000030 -0.000002029 22 6 0.000001504 -0.000001317 0.000000442 23 6 0.000005113 -0.000003343 -0.000003259 24 6 -0.000000525 -0.000000995 0.000001331 25 6 -0.000001621 -0.000000957 0.000000959 26 6 -0.000003306 0.000002454 0.000003600 27 6 0.000000941 0.000000958 -0.000001488 28 6 0.000002958 0.000001860 -0.000001735 29 6 -0.000002063 0.000003120 0.000002068 30 6 0.000000836 0.000000778 -0.000001650 31 6 0.000000004 0.000000085 0.000002504 32 1 0.000001896 -0.000001675 0.000000007 33 1 0.000000588 0.000000208 -0.000000062 34 1 0.000000049 0.000000897 -0.000001826 35 1 0.000001162 -0.000000806 0.000000759 36 1 -0.000000054 0.000000728 -0.000000163 37 1 0.000000439 -0.000000396 0.000000665 38 1 -0.000000519 -0.000001316 -0.000000909 39 1 -0.000001249 -0.000001743 -0.000002094 40 1 -0.000000179 -0.000000441 -0.000001539 41 1 -0.000000089 -0.000001266 -0.000000507 42 1 -0.000000383 0.000001293 0.000000703 43 1 0.000000544 0.000001504 0.000000966 44 1 -0.000000173 0.000002178 0.000000002 45 1 0.000001109 -0.000001591 -0.000001229 46 1 -0.000002366 0.000000362 -0.000001032 47 1 -0.000001878 0.000001119 0.000000380 48 1 -0.000001342 0.000001209 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009161 RMS 0.000002132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006569 RMS 0.000001219 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= -9.01D-10 DEPred=-1.95D-09 R= 4.62D-01 Trust test= 4.62D-01 RLast= 8.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00166 0.00269 0.00402 0.00560 Eigenvalues --- 0.00668 0.00794 0.00910 0.00985 0.01186 Eigenvalues --- 0.01522 0.01627 0.01770 0.01835 0.01890 Eigenvalues --- 0.01920 0.01954 0.02047 0.02087 0.02118 Eigenvalues --- 0.02155 0.02177 0.02209 0.02214 0.02284 Eigenvalues --- 0.02299 0.02429 0.02525 0.02596 0.02809 Eigenvalues --- 0.02833 0.03320 0.03757 0.04034 0.04458 Eigenvalues --- 0.04681 0.04781 0.05104 0.05298 0.05414 Eigenvalues --- 0.05505 0.05630 0.05772 0.06305 0.06626 Eigenvalues --- 0.07802 0.07877 0.08210 0.08831 0.11633 Eigenvalues --- 0.11706 0.12474 0.12709 0.13752 0.13973 Eigenvalues --- 0.14256 0.14628 0.14831 0.15248 0.15505 Eigenvalues --- 0.15731 0.15768 0.15862 0.15949 0.16459 Eigenvalues --- 0.16945 0.17534 0.18636 0.19129 0.19419 Eigenvalues --- 0.19938 0.20618 0.21698 0.21890 0.22149 Eigenvalues --- 0.22304 0.22749 0.22929 0.23327 0.23807 Eigenvalues --- 0.24241 0.24672 0.25294 0.26505 0.26671 Eigenvalues --- 0.27556 0.28135 0.28877 0.29652 0.29989 Eigenvalues --- 0.30766 0.32369 0.32444 0.33197 0.33542 Eigenvalues --- 0.33744 0.34252 0.34524 0.34612 0.34875 Eigenvalues --- 0.35013 0.35135 0.35352 0.35534 0.35540 Eigenvalues --- 0.35653 0.35772 0.35902 0.36147 0.36307 Eigenvalues --- 0.36713 0.37064 0.37713 0.38655 0.40154 Eigenvalues --- 0.40956 0.41832 0.42537 0.43739 0.43951 Eigenvalues --- 0.44653 0.45559 0.45690 0.46760 0.47313 Eigenvalues --- 0.48004 0.48123 0.48497 0.48682 0.49538 Eigenvalues --- 0.51313 0.51572 0.52780 0.54853 0.59692 Eigenvalues --- 0.60264 0.63750 1.25114 Eigenvalue 1 is 2.12D-06 Eigenvector: D54 D56 D55 D57 D59 1 0.26417 0.25972 0.25017 0.24990 0.24544 D60 D58 D62 D61 D16 1 0.23908 0.23590 0.23463 0.22508 -0.21424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-7.44163814D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.49708 0.32429 0.03756 0.03964 0.10143 Iteration 1 RMS(Cart)= 0.00045430 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24744 0.00000 0.00000 -0.00002 -0.00003 3.24741 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00003 0.00003 2.65191 R6 1.83957 0.00000 0.00000 0.00000 -0.00001 1.83956 R7 2.55518 0.00000 0.00001 0.00005 0.00006 2.55524 R8 2.54157 0.00000 -0.00001 0.00001 0.00000 2.54158 R9 2.73367 0.00000 0.00000 0.00006 0.00006 2.73373 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56900 0.00000 0.00000 0.00002 0.00002 2.56902 R12 2.49543 0.00000 0.00000 -0.00003 -0.00003 2.49540 R13 2.46133 0.00000 0.00000 0.00001 0.00001 2.46134 R14 2.60700 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00001 0.00001 2.19140 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 -0.00001 0.00000 2.04189 R18 2.93590 0.00000 0.00000 0.00002 0.00002 2.93592 R19 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 R20 2.06059 0.00000 -0.00001 -0.00001 -0.00001 2.06058 R21 2.95559 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88415 0.00000 -0.00001 -0.00001 -0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00002 0.00002 2.90165 R24 2.84661 0.00000 0.00000 -0.00005 -0.00006 2.84656 R25 2.06416 0.00000 0.00000 -0.00001 -0.00002 2.06415 R26 2.06345 0.00000 0.00000 -0.00001 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58129 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 -0.00001 -0.00001 2.04038 R31 2.78691 0.00000 0.00000 -0.00002 -0.00002 2.78689 R32 2.71320 -0.00001 -0.00001 0.00004 0.00003 2.71323 R33 2.64562 0.00000 0.00000 -0.00001 -0.00002 2.64560 R34 2.64479 0.00000 -0.00001 0.00000 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00005 0.00005 2.64465 R38 2.04828 0.00000 0.00000 0.00001 0.00001 2.04830 R39 2.64353 0.00000 0.00000 0.00004 0.00004 2.64357 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00002 0.00002 2.04846 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00001 0.00001 0.00002 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61808 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61577 0.00000 0.00001 0.00001 0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00000 0.00000 -0.00003 -0.00003 1.56286 A2 1.86317 0.00000 0.00001 -0.00003 -0.00003 1.86314 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11052 0.00000 -0.00001 0.00007 0.00006 2.11058 A5 2.25784 0.00000 0.00001 -0.00007 -0.00005 2.25779 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78547 0.00000 0.00000 0.00001 0.00001 1.78548 A8 1.95826 0.00000 0.00000 -0.00005 -0.00004 1.95821 A9 2.00981 0.00000 -0.00001 0.00001 0.00000 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14426 0.00000 0.00000 0.00000 0.00001 2.14426 A14 2.20986 0.00000 -0.00001 -0.00001 -0.00002 2.20984 A15 1.95466 0.00000 0.00000 0.00006 0.00006 1.95472 A16 1.90276 0.00000 0.00001 0.00003 0.00004 1.90280 A17 1.85839 0.00000 -0.00001 0.00002 0.00001 1.85840 A18 1.93028 0.00000 0.00000 -0.00002 -0.00002 1.93025 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91784 A20 1.89777 0.00000 0.00000 -0.00007 -0.00006 1.89771 A21 1.91469 0.00000 -0.00001 -0.00003 -0.00004 1.91465 A22 1.92936 0.00000 -0.00001 -0.00002 -0.00002 1.92934 A23 1.86861 0.00000 0.00000 0.00004 0.00004 1.86865 A24 1.91564 0.00000 0.00001 0.00006 0.00007 1.91571 A25 1.90768 0.00000 -0.00001 -0.00001 -0.00002 1.90767 A26 1.92725 0.00000 0.00001 -0.00005 -0.00004 1.92722 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 -0.00001 -0.00005 -0.00006 1.92677 A29 1.88489 0.00000 0.00001 0.00007 0.00008 1.88497 A30 1.91507 0.00000 0.00002 0.00006 0.00007 1.91515 A31 1.90284 0.00000 -0.00001 -0.00004 -0.00006 1.90278 A32 1.88968 0.00000 0.00000 -0.00003 -0.00003 1.88965 A33 1.92177 0.00000 0.00002 0.00004 0.00005 1.92183 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92643 A35 1.92847 0.00000 0.00000 -0.00003 -0.00003 1.92845 A36 1.89918 0.00000 0.00000 0.00000 -0.00001 1.89917 A37 1.89597 0.00000 -0.00001 -0.00001 -0.00002 1.89595 A38 1.89130 0.00000 -0.00001 -0.00001 -0.00002 1.89129 A39 1.98456 0.00000 0.00000 0.00005 0.00004 1.98460 A40 2.14463 0.00000 -0.00001 -0.00007 -0.00007 2.14455 A41 2.15392 0.00000 0.00001 0.00002 0.00003 2.15395 A42 1.92603 0.00000 0.00000 0.00003 0.00003 1.92605 A43 2.11059 0.00000 0.00000 0.00001 0.00001 2.11060 A44 2.24633 0.00000 0.00000 -0.00004 -0.00004 2.24630 A45 1.99293 0.00000 0.00000 0.00001 0.00000 1.99293 A46 2.08169 0.00000 0.00000 0.00009 0.00009 2.08177 A47 2.20851 0.00000 0.00000 -0.00009 -0.00009 2.20843 A48 2.11368 0.00000 0.00000 -0.00007 -0.00006 2.11362 A49 2.09042 0.00000 0.00000 0.00004 0.00004 2.09045 A50 2.07909 0.00000 0.00000 0.00003 0.00003 2.07911 A51 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 A52 2.09972 0.00000 0.00001 0.00002 0.00003 2.09975 A53 2.07680 0.00000 -0.00001 -0.00003 -0.00004 2.07677 A54 2.08841 0.00000 0.00000 -0.00003 -0.00003 2.08838 A55 2.10001 0.00000 0.00000 0.00001 0.00001 2.10003 A56 2.09472 0.00000 0.00000 0.00002 0.00002 2.09474 A57 2.09198 0.00000 0.00000 -0.00003 -0.00003 2.09194 A58 2.09375 0.00000 0.00000 0.00000 0.00001 2.09376 A59 2.09745 0.00000 0.00000 0.00003 0.00002 2.09748 A60 2.08875 0.00000 0.00000 -0.00003 -0.00003 2.08872 A61 2.09457 0.00000 0.00000 -0.00001 -0.00001 2.09457 A62 2.09986 0.00000 0.00000 0.00003 0.00003 2.09989 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 0.00000 0.00001 0.00001 2.08470 A65 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09235 A66 2.09866 0.00000 0.00000 -0.00002 -0.00001 2.09865 A67 2.13997 0.00000 0.00000 0.00002 0.00002 2.13999 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09315 A70 2.08828 0.00000 0.00000 0.00000 -0.00001 2.08827 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10174 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13752 0.00000 0.00000 0.00001 0.00001 2.13753 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 -0.00001 -0.00001 2.10127 A77 2.11927 0.00000 0.00000 0.00001 0.00001 2.11928 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 0.00000 0.00000 0.00001 0.00002 2.11891 A80 2.08292 0.00000 -0.00001 -0.00001 -0.00002 2.08290 A81 2.08420 0.00000 0.00000 0.00002 0.00002 2.08422 A82 2.05135 0.00000 0.00000 -0.00002 -0.00002 2.05133 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14080 0.00000 0.00000 0.00012 0.00012 3.14092 A85 3.14271 0.00000 0.00005 0.00008 0.00013 3.14285 D1 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D2 3.12823 0.00000 0.00002 0.00019 0.00020 3.12844 D3 0.00820 0.00000 0.00000 -0.00004 -0.00004 0.00817 D4 -3.11210 0.00000 0.00001 -0.00002 -0.00001 -3.11211 D5 1.24441 0.00000 -0.00003 0.00013 0.00010 1.24451 D6 -0.87051 0.00000 -0.00003 0.00008 0.00005 -0.87046 D7 -2.97051 0.00000 -0.00004 0.00013 0.00008 -2.97043 D8 0.00566 0.00000 0.00001 0.00002 0.00003 0.00569 D9 3.08525 0.00000 -0.00004 -0.00003 -0.00007 3.08518 D10 -0.00699 0.00000 -0.00002 -0.00004 -0.00006 -0.00705 D11 3.14066 0.00000 -0.00001 -0.00004 -0.00004 3.14061 D12 -3.07978 0.00000 0.00004 0.00000 0.00004 -3.07973 D13 0.06788 0.00000 0.00005 0.00001 0.00006 0.06793 D14 -1.59322 0.00000 -0.00003 0.00050 0.00047 -1.59274 D15 2.54809 0.00000 -0.00003 0.00047 0.00043 2.54853 D16 0.50353 0.00000 -0.00004 0.00052 0.00048 0.50401 D17 1.47280 0.00000 -0.00009 0.00045 0.00036 1.47316 D18 -0.66908 0.00000 -0.00010 0.00041 0.00032 -0.66876 D19 -2.71365 0.00000 -0.00010 0.00047 0.00037 -2.71328 D20 -0.00271 0.00000 0.00000 0.00002 0.00001 -0.00270 D21 3.13201 0.00000 0.00000 -0.00011 -0.00010 3.13191 D22 -0.00128 0.00000 -0.00001 -0.00004 -0.00005 -0.00133 D23 -3.13588 0.00000 -0.00001 0.00008 0.00007 -3.13581 D24 0.00490 0.00000 0.00001 0.00005 0.00006 0.00496 D25 3.14015 0.00000 0.00000 0.00004 0.00005 3.14020 D26 -0.00808 0.00000 0.00000 0.00007 0.00007 -0.00801 D27 -3.13632 0.00000 -0.00002 -0.00013 -0.00015 -3.13647 D28 0.01482 0.00000 0.00001 -0.00011 -0.00010 0.01471 D29 -3.13719 0.00000 -0.00001 0.00000 -0.00001 -3.13720 D30 0.94176 0.00000 -0.00006 0.00016 0.00010 0.94186 D31 3.06492 0.00000 -0.00007 0.00016 0.00009 3.06502 D32 -1.10217 0.00000 -0.00005 0.00014 0.00008 -1.10209 D33 3.06793 0.00000 -0.00005 0.00023 0.00018 3.06811 D34 -1.09208 0.00000 -0.00005 0.00023 0.00017 -1.09191 D35 1.02401 0.00000 -0.00004 0.00020 0.00016 1.02417 D36 -1.11992 0.00000 -0.00005 0.00011 0.00006 -1.11986 D37 1.00324 0.00000 -0.00006 0.00011 0.00006 1.00330 D38 3.11934 0.00000 -0.00004 0.00009 0.00005 3.11938 D39 -1.03717 0.00000 -0.00001 -0.00003 -0.00003 -1.03720 D40 1.09453 0.00000 0.00001 0.00001 0.00002 1.09455 D41 -3.12573 0.00000 0.00001 -0.00002 -0.00001 -3.12574 D42 3.13165 0.00000 0.00000 -0.00002 -0.00002 3.13164 D43 -1.01983 0.00000 0.00001 0.00002 0.00003 -1.01980 D44 1.04309 0.00000 0.00001 -0.00001 0.00001 1.04310 D45 1.02737 0.00000 0.00000 -0.00002 -0.00002 1.02735 D46 -3.12411 0.00000 0.00001 0.00002 0.00003 -3.12408 D47 -1.06119 0.00000 0.00001 -0.00001 0.00000 -1.06119 D48 -0.03122 0.00000 -0.00001 0.00008 0.00007 -0.03115 D49 -3.13944 0.00000 0.00002 0.00015 0.00017 -3.13928 D50 2.04160 0.00000 -0.00002 0.00006 0.00004 2.04163 D51 -1.06663 0.00000 0.00001 0.00013 0.00013 -1.06650 D52 -2.13256 0.00000 -0.00001 0.00010 0.00009 -2.13247 D53 1.04240 0.00000 0.00002 0.00017 0.00019 1.04259 D54 1.00484 0.00000 0.00001 -0.00060 -0.00059 1.00425 D55 3.10196 0.00000 0.00001 -0.00057 -0.00056 3.10140 D56 -1.08960 0.00000 0.00001 -0.00059 -0.00059 -1.09019 D57 -1.13365 0.00000 0.00001 -0.00057 -0.00056 -1.13421 D58 0.96347 0.00000 0.00002 -0.00054 -0.00053 0.96294 D59 3.05509 0.00000 0.00001 -0.00057 -0.00056 3.05454 D60 3.08272 0.00000 0.00001 -0.00054 -0.00053 3.08219 D61 -1.10335 0.00000 0.00001 -0.00051 -0.00050 -1.10385 D62 0.98828 0.00000 0.00001 -0.00054 -0.00053 0.98775 D63 2.36781 0.00000 -0.00008 0.00000 -0.00008 2.36773 D64 -0.78834 0.00000 -0.00006 0.00023 0.00017 -0.78817 D65 -1.76711 0.00000 -0.00008 0.00001 -0.00007 -1.76719 D66 1.35992 0.00000 -0.00006 0.00023 0.00017 1.36009 D67 0.30783 0.00000 -0.00008 -0.00003 -0.00011 0.30771 D68 -2.84833 0.00000 -0.00006 0.00019 0.00013 -2.84819 D69 -0.01458 0.00000 -0.00001 0.00009 0.00009 -0.01449 D70 3.13832 0.00000 0.00001 -0.00003 -0.00002 3.13830 D71 3.10361 0.00000 -0.00002 0.00007 0.00006 3.10367 D72 -0.02667 0.00000 0.00000 -0.00005 -0.00004 -0.02672 D73 2.83213 0.00000 0.00006 -0.00035 -0.00029 2.83184 D74 -0.30783 0.00000 0.00008 -0.00033 -0.00025 -0.30808 D75 -0.32129 0.00000 0.00004 -0.00023 -0.00018 -0.32147 D76 2.82194 0.00000 0.00006 -0.00021 -0.00015 2.82179 D77 3.13133 0.00000 0.00000 -0.00003 -0.00003 3.13130 D78 -0.02957 0.00000 0.00001 0.00003 0.00004 -0.02953 D79 -0.01189 0.00000 -0.00001 -0.00005 -0.00006 -0.01195 D80 3.11040 0.00000 0.00000 0.00001 0.00001 3.11041 D81 -3.13495 0.00000 -0.00001 0.00000 0.00000 -3.13495 D82 0.00077 0.00000 0.00000 0.00002 0.00002 0.00078 D83 0.00824 0.00000 0.00001 0.00003 0.00003 0.00828 D84 -3.13922 0.00000 0.00001 0.00004 0.00005 -3.13917 D85 0.00727 0.00000 0.00001 0.00004 0.00005 0.00732 D86 3.13900 0.00000 0.00001 0.00008 0.00009 3.13909 D87 -3.11527 0.00000 0.00000 -0.00002 -0.00002 -3.11529 D88 0.01647 0.00000 0.00000 0.00002 0.00002 0.01649 D89 3.13888 0.00000 0.00000 -0.00007 -0.00007 3.13881 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D91 0.00712 0.00000 -0.00001 -0.00011 -0.00011 0.00701 D92 -3.13067 0.00000 0.00000 -0.00005 -0.00005 -3.13073 D93 3.14072 0.00000 0.00000 0.00004 0.00004 3.14076 D94 0.00186 0.00000 0.00000 0.00004 0.00004 0.00190 D95 -0.00468 0.00000 -0.00001 -0.00001 -0.00002 -0.00470 D96 3.13965 0.00000 0.00000 -0.00001 -0.00002 3.13964 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13575 0.00000 0.00000 -0.00001 -0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D100 0.00310 0.00000 0.00000 -0.00001 -0.00001 0.00309 D101 -3.10870 0.00000 0.00004 0.00019 0.00022 -3.10847 D102 0.02602 0.00000 0.00003 0.00014 0.00018 0.02619 D103 0.00132 0.00000 0.00001 0.00012 0.00013 0.00145 D104 3.13603 0.00000 0.00001 0.00007 0.00008 3.13612 D105 -0.02354 0.00000 -0.00004 -0.00001 -0.00005 -0.02359 D106 3.10735 0.00000 -0.00004 -0.00023 -0.00027 3.10708 D107 -3.13275 0.00000 -0.00001 0.00006 0.00005 -3.13270 D108 -0.00186 0.00000 -0.00001 -0.00016 -0.00017 -0.00203 D109 3.13977 0.00000 0.00001 -0.00004 -0.00003 3.13974 D110 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D111 0.00511 0.00000 0.00001 0.00001 0.00002 0.00513 D112 -3.13458 0.00000 0.00000 0.00006 0.00006 -3.13452 D113 -3.14071 0.00000 -0.00002 -0.00006 -0.00008 -3.14079 D114 -0.00009 0.00000 -0.00001 -0.00003 -0.00004 -0.00013 D115 -0.00103 0.00000 -0.00001 -0.00011 -0.00012 -0.00114 D116 3.13960 0.00000 0.00000 -0.00008 -0.00008 3.13951 D117 0.00052 0.00000 0.00001 0.00007 0.00008 0.00060 D118 3.14120 0.00000 0.00001 0.00003 0.00004 3.14124 D119 -3.14009 0.00000 0.00000 0.00004 0.00005 -3.14005 D120 0.00059 0.00000 0.00000 0.00000 0.00001 0.00060 D121 3.13203 0.00000 0.00000 -0.00015 -0.00015 3.13188 D122 0.00095 0.00000 0.00000 0.00006 0.00006 0.00101 D123 -0.00868 0.00000 0.00000 -0.00011 -0.00011 -0.00879 D124 -3.13976 0.00000 0.00000 0.00010 0.00010 -3.13965 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001807 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-2.019373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991675 7.925689 6.672702 2 9 0 -2.016615 10.808638 2.836675 3 9 0 2.401690 9.484432 -0.008920 4 8 0 1.073556 8.394911 4.459842 5 7 0 1.118849 11.162573 5.088458 6 7 0 2.141571 10.899261 5.932898 7 7 0 2.716280 12.529926 4.474701 8 7 0 -0.509203 7.358047 6.484672 9 7 0 3.786431 4.285109 11.985111 10 6 0 3.070642 11.743730 5.525643 11 6 0 1.482332 12.129862 4.227581 12 6 0 -0.105767 10.394306 5.141524 13 6 0 -0.065410 9.168350 4.188037 14 6 0 -1.363895 8.315317 4.368213 15 6 0 -1.368320 7.099279 3.430687 16 6 0 -1.496562 7.856493 5.796820 17 6 0 -2.207867 7.236863 8.038076 18 6 0 -0.889212 7.008959 7.764101 19 6 0 2.996717 4.748318 11.273386 20 6 0 0.111260 6.432779 8.681696 21 6 0 -0.107080 6.404475 10.064269 22 6 0 0.833303 5.850101 10.917627 23 6 0 2.017746 5.320742 10.392810 24 6 0 2.251733 5.352262 9.013961 25 6 0 1.302065 5.905424 8.169198 26 6 0 0.056753 9.654293 2.746413 27 6 0 1.182171 9.332306 1.990106 28 6 0 1.304547 9.809638 0.695273 29 6 0 0.340865 10.609228 0.103310 30 6 0 -0.787576 10.936864 0.846572 31 6 0 -0.908121 10.458390 2.139853 32 1 0 4.036320 11.799046 6.007616 33 1 0 0.825024 12.506094 3.456915 34 1 0 0.919266 7.959870 5.316899 35 1 0 -2.220520 8.950393 4.131586 36 1 0 -2.755993 7.023425 8.943507 37 1 0 -1.009926 6.833785 10.484647 38 1 0 0.659102 5.833457 11.987319 39 1 0 3.170911 4.943103 8.610538 40 1 0 1.477419 5.926696 7.100124 41 1 0 1.958486 8.715267 2.422010 42 1 0 0.471969 10.965499 -0.911145 43 1 0 -1.573434 11.559034 0.435286 44 1 0 -0.944864 11.045414 4.893922 45 1 0 -0.215714 10.058404 6.173066 46 1 0 -0.485425 6.482698 3.611314 47 1 0 -2.261636 6.493124 3.598147 48 1 0 -1.361557 7.421134 2.386913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896656 0.000000 3 F 8.727092 5.419626 0.000000 4 O 4.652206 4.243808 4.787570 0.000000 5 N 5.466594 3.876458 5.517707 2.838514 0.000000 6 N 5.978265 5.185106 6.113477 3.095533 1.352174 7 N 7.655779 5.295871 5.429259 4.449395 2.190465 8 N 2.553476 5.242781 7.427082 2.771308 4.367423 9 N 9.349772 12.646172 13.145617 8.993322 10.098482 10 C 7.255678 5.829676 6.015256 4.042137 2.082875 11 C 6.608360 3.990349 5.078529 3.764426 1.344945 12 C 4.094757 3.022473 5.800197 2.419313 1.446629 13 C 4.034946 2.885121 4.878620 1.403328 2.488002 14 C 2.848183 2.998049 5.891158 2.440471 3.845730 15 C 3.718723 3.812149 5.633189 2.949674 5.044262 16 C 1.734163 4.212846 7.180053 2.946678 4.274613 17 C 1.718454 6.312585 9.542207 4.991249 5.931145 18 C 2.540058 6.323617 8.796468 4.085517 5.333281 19 C 8.192852 11.534256 12.250521 7.963704 9.106173 20 C 3.986608 7.605278 9.491335 4.753948 6.024744 21 C 4.705073 8.676468 10.828167 6.063443 6.992932 22 C 6.079301 9.900045 11.621429 6.945269 7.891965 23 C 6.761601 10.172917 11.210696 6.748490 7.941735 24 C 6.292643 9.281686 9.925205 5.602305 7.103008 25 C 4.975658 7.968120 8.994447 4.473151 6.096076 26 C 5.262768 2.374766 3.622077 2.357068 2.981297 27 C 6.428551 3.623323 2.346587 2.643880 3.599121 28 C 7.598450 4.075993 1.343640 4.028249 4.600542 29 C 7.839906 3.615075 2.350481 4.941600 5.075742 30 C 6.918744 2.342539 3.607332 4.793856 4.656071 31 C 5.594863 1.355358 4.064562 3.683387 3.646745 32 H 8.052201 6.904621 6.650425 4.770924 3.124353 33 H 6.774112 3.367635 4.860898 4.239040 2.133850 34 H 4.139424 4.783972 5.734650 0.973454 3.217036 35 H 2.846395 2.274081 6.228468 3.356672 4.118340 36 H 2.454828 7.222736 10.620932 6.053898 6.856264 37 H 4.432890 8.677808 11.348127 6.563253 7.238021 38 H 6.778699 10.753891 12.660015 7.962144 8.729555 39 H 7.115370 9.728947 9.772943 5.791559 7.436250 40 H 4.914414 7.363330 8.003141 3.636795 5.620479 41 H 6.572359 4.511715 2.587946 2.244657 3.715405 42 H 8.874233 4.501534 2.594493 5.984758 6.037592 43 H 7.356491 2.554638 4.505874 5.763270 5.390508 44 H 4.133543 2.331732 6.137911 3.359705 2.076170 45 H 3.536108 3.864919 6.737744 2.713773 2.043679 46 H 4.211367 4.653855 5.518327 2.609019 5.163030 47 H 3.469595 4.389025 6.611011 3.934821 5.954197 48 H 4.613009 3.479450 4.915205 3.342911 5.239192 6 7 8 9 10 6 N 0.000000 7 N 2.261791 0.000000 8 N 4.457719 6.418104 0.000000 9 N 9.114925 11.203950 7.625631 0.000000 10 C 1.319908 1.359469 5.741884 9.892831 0.000000 11 C 2.203879 1.320510 5.641887 11.270683 2.087292 12 C 2.435525 3.601316 3.344499 9.965248 3.472472 13 C 3.303235 4.372662 2.957817 9.973820 4.272773 14 C 4.627451 5.867035 2.475129 10.039202 5.723528 15 C 5.746326 6.875017 3.183060 10.376376 6.757525 16 C 4.744783 6.429386 1.302485 8.885930 6.003623 17 C 6.063212 8.059862 2.305040 7.760383 7.381519 18 C 5.260552 7.368908 1.379568 6.862793 6.565759 19 C 8.190616 10.337030 6.483359 1.159639 9.054159 20 C 5.623834 7.852397 2.463333 5.388128 6.850168 21 C 6.505979 8.759896 3.726194 4.831229 7.694458 22 C 7.214784 9.469792 4.871069 3.508517 8.295423 23 C 7.143250 9.353304 5.080317 2.595420 8.127280 24 C 6.346203 8.505266 4.247735 3.510248 7.327335 25 C 5.535722 7.715785 2.868524 4.833083 6.648463 26 C 4.006258 4.281277 4.423531 11.317781 4.601455 27 C 4.349874 4.330298 5.192260 11.495933 4.677746 28 C 5.414850 4.865905 6.543480 12.811737 5.494749 29 C 6.108254 5.332986 7.212113 13.894013 6.175797 30 C 5.869585 5.289440 6.683831 13.756251 6.118054 31 C 4.886940 4.783206 5.352450 12.533050 5.380169 32 H 2.098873 2.150934 6.372741 9.604798 1.080690 33 H 3.231981 2.147860 6.119629 12.210023 3.147004 34 H 3.242453 4.982366 1.940724 8.135697 4.357704 35 H 5.105943 6.107600 3.316803 10.932803 6.143494 36 H 6.933398 8.957542 3.347523 7.717062 8.240919 37 H 6.868657 9.080203 4.065142 5.634908 8.083954 38 H 8.032191 10.272006 5.828245 3.489638 9.082957 39 H 6.610984 8.652845 4.888200 3.492787 7.468277 40 H 5.150720 7.213201 2.524721 5.647074 6.233397 41 H 4.138802 4.397661 4.943354 10.696756 4.476719 42 H 7.045061 6.040836 8.287009 14.897204 6.985054 43 H 6.667856 5.971696 7.441502 14.664126 6.892988 44 H 3.259895 3.972845 4.039426 10.879883 4.124440 45 H 2.514263 4.193979 2.734074 9.117454 3.749616 46 H 5.638874 6.896762 3.003829 9.653944 6.632400 47 H 6.652319 7.873435 3.485849 10.573345 7.727697 48 H 6.078100 6.862024 4.185943 11.334101 6.941243 11 12 13 14 15 11 C 0.000000 12 C 2.523788 0.000000 13 C 3.341800 1.553620 0.000000 14 C 4.761464 2.550116 1.564030 0.000000 15 C 5.836782 3.921506 2.559728 1.535488 0.000000 16 C 5.440405 2.967190 2.521378 1.506333 2.487651 17 C 7.216570 4.772660 4.810776 3.917046 4.685276 18 C 6.659943 4.353421 4.257916 3.669327 4.360755 19 C 10.316197 8.893948 8.894688 8.911781 9.278389 20 C 7.360416 5.317294 5.263794 4.932157 5.496042 21 C 8.329058 6.336574 6.493908 6.138075 6.788070 22 C 9.198551 7.409117 7.556840 7.334835 7.903282 23 C 9.201132 7.604365 7.592287 7.529857 7.943538 24 C 8.332904 6.780545 6.574285 6.590558 6.879666 25 C 7.369699 5.594538 5.326003 5.230910 5.568638 26 C 3.217853 2.512089 1.526219 2.537977 3.004523 27 C 3.594817 3.566240 2.532635 3.629340 3.683298 28 C 4.229923 4.701061 3.806236 4.779547 4.687511 29 C 4.541464 5.062537 4.350424 5.133968 5.129570 30 C 4.243460 4.382448 3.848968 4.427934 4.662829 31 C 3.587017 3.107718 2.563089 3.125073 3.627901 32 H 3.130625 4.458732 5.201501 6.632219 7.611735 33 H 1.080523 2.857259 3.530999 4.815023 5.834818 34 H 4.346549 2.647249 1.924666 2.497834 3.087307 35 H 4.881532 2.752642 2.166839 1.092300 2.155024 36 H 8.141195 5.730760 5.869790 4.953811 5.685295 37 H 8.568002 6.484117 6.781563 6.303254 7.068047 38 H 10.026762 8.261433 8.513238 8.264559 8.884183 39 H 8.585518 7.244742 6.919899 7.066373 7.216964 40 H 6.835993 5.128560 4.622650 4.608896 4.789358 41 H 3.891821 3.804743 2.724021 3.871160 3.833599 42 H 5.364986 6.106951 5.433248 6.185909 6.098018 43 H 4.903576 5.065503 4.698154 5.102305 5.376236 44 H 2.740679 1.090566 2.189768 2.811652 4.229936 45 H 3.310470 1.090412 2.180626 2.759378 4.195899 46 H 6.011848 4.217388 2.778803 2.168663 1.091925 47 H 6.796051 4.716886 3.511156 2.172402 1.092466 48 H 5.800680 4.243189 2.824325 2.173734 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.431692 0.000000 18 C 2.226518 1.365962 0.000000 19 C 7.735831 6.614210 5.703159 0.000000 20 C 3.596465 2.537547 1.474757 4.228490 0.000000 21 C 4.717005 3.035067 2.503578 3.719996 1.399994 22 C 5.972984 4.411761 3.775544 2.453743 2.420795 23 C 6.316923 5.203085 4.267387 1.435781 2.792709 24 C 5.538130 4.938836 3.764616 2.454537 2.420649 25 C 4.155377 3.756267 2.486682 3.721119 1.399562 26 C 3.866504 6.242929 5.750638 10.267485 6.753421 27 C 4.883104 7.243009 6.559542 10.511175 7.370989 28 C 6.138955 8.536567 7.913578 11.848075 8.752718 29 C 6.585571 8.990517 8.553523 12.890866 9.543802 30 C 5.873355 8.211271 7.955563 12.701867 9.082062 31 C 4.526537 6.845189 6.597811 11.457492 7.748574 32 H 6.797127 7.995383 7.091618 8.861257 7.166144 33 H 5.699448 7.612507 7.190894 11.224819 8.043193 34 H 2.465205 4.207910 3.188044 7.078814 3.782425 35 H 2.119843 4.265795 4.328592 9.791951 5.699042 36 H 3.490245 1.079724 2.208185 6.610455 2.939141 37 H 4.822704 2.753769 2.728851 4.585244 2.160671 38 H 6.860163 5.077950 4.649156 2.674260 3.403889 39 H 6.179818 5.875398 4.633445 2.675639 3.403772 40 H 3.777206 4.022142 2.685722 4.594884 2.150321 41 H 4.905526 7.147333 6.289579 9.755074 6.914163 42 H 7.651002 10.058469 9.631559 13.910086 10.615944 43 H 6.516193 8.768471 8.653490 13.591783 9.854946 44 H 3.359883 5.097641 4.953181 9.792193 6.061273 45 H 2.574984 3.925306 3.504869 8.033056 4.421005 46 H 2.772391 4.809553 4.205430 8.593064 5.105615 47 H 2.697829 4.502112 4.416425 9.465935 5.610415 48 H 3.440237 5.717154 5.413608 10.252215 6.539903 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407759 1.399486 0.000000 24 C 2.788243 2.425641 1.398916 0.000000 25 C 2.413718 2.788667 2.408008 1.386176 0.000000 26 C 8.008694 9.046747 9.005140 7.912495 6.709054 27 C 8.684841 9.588956 9.348596 8.143663 7.066758 28 C 10.068064 10.972535 10.709858 9.485038 8.432227 29 C 10.821336 11.825449 11.689903 10.520780 9.386598 30 C 10.294249 11.398621 11.425468 10.350431 9.127039 31 C 8.937129 10.065694 10.152213 9.127464 7.871939 32 H 7.919949 8.352094 8.079170 7.333750 6.847143 33 H 9.041886 9.998227 10.057759 9.170255 8.124163 34 H 5.100016 5.985538 5.825507 4.716287 3.535943 35 H 6.793015 8.061513 8.386906 7.535594 6.163014 36 H 2.942099 4.261089 5.271451 5.279685 4.279873 37 H 1.084507 2.133681 3.385931 3.872499 3.401244 38 H 2.147374 1.083911 2.156676 3.407181 3.872548 39 H 3.872230 3.407304 2.156129 1.083997 2.147890 40 H 3.394859 3.872220 3.391300 2.142968 1.083569 41 H 8.246844 9.036079 8.663715 7.406053 6.430884 42 H 11.899494 12.892545 12.729183 11.540526 10.428137 43 H 11.019846 12.176361 12.286787 11.258312 10.002259 44 H 6.998049 8.150962 8.472703 7.720424 6.495816 45 H 5.338957 6.428149 6.726070 6.025509 4.851333 46 H 6.464511 7.451271 7.321523 6.161049 4.929774 47 H 6.816210 7.972887 8.115112 7.141647 5.825793 48 H 7.845324 8.947550 8.940119 7.826485 6.544240 26 27 28 29 30 26 C 0.000000 27 C 1.393644 0.000000 28 C 2.405888 1.385430 0.000000 29 C 2.824645 2.428647 1.385080 0.000000 30 C 2.442801 2.786070 2.381283 1.390383 0.000000 31 C 1.394801 2.379036 2.720954 2.393789 1.384212 32 H 5.574259 5.511021 6.296134 7.066320 7.116860 33 H 3.037734 3.514543 3.889406 3.883192 3.446281 34 H 3.197248 3.608358 4.992946 5.876662 5.635568 35 H 2.756837 4.038577 4.997264 5.053656 4.097647 36 H 7.296368 8.318044 9.606474 10.029836 9.205978 37 H 8.305019 9.121684 10.490202 11.128826 10.477461 38 H 10.017782 10.604706 11.989033 12.811672 12.339120 39 H 8.141330 8.188425 9.477231 10.605992 10.577049 40 H 5.904919 6.147977 7.491945 8.495485 8.326998 41 H 2.145599 1.081638 2.146370 3.402963 3.867603 42 H 3.907608 3.404257 2.147040 1.083160 2.162601 43 H 3.409818 3.868998 3.377980 2.162610 1.083431 44 H 2.747772 3.986373 4.920940 4.979290 4.051859 45 H 3.461141 4.469727 5.690281 6.120060 5.428652 46 H 3.331820 3.678241 4.772403 5.478786 5.251161 47 H 4.011654 4.744108 5.669534 5.994098 5.430547 48 H 2.669802 3.206336 3.959130 4.275164 3.881039 31 32 33 34 35 31 C 0.000000 32 H 6.419068 0.000000 33 H 2.988567 4.161539 0.000000 34 H 4.435715 4.993234 4.912899 0.000000 35 H 2.821959 7.126174 4.730067 3.499194 0.000000 36 H 7.842406 8.806903 8.543187 5.247547 5.211000 37 H 9.098556 8.376289 9.215810 5.629873 6.804921 38 H 10.991760 9.096741 10.831408 7.005985 8.928608 39 H 9.430093 7.384314 9.447849 5.001884 8.073841 40 H 7.129610 6.498157 7.548978 2.761381 5.624030 41 H 3.366827 5.165622 4.089760 3.167172 4.521285 42 H 3.386797 7.827429 4.645215 6.929820 6.061294 43 H 2.135324 7.910613 3.972375 6.557262 4.570161 44 H 2.816175 5.159503 2.707597 3.629666 2.568573 45 H 4.111718 4.597500 3.801553 2.534767 3.068318 46 H 4.260282 7.379160 6.166232 2.657860 3.061169 47 H 4.436436 8.580362 6.760417 3.901743 2.514840 48 H 3.080839 7.836624 5.637630 3.751961 2.473931 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726911 2.458522 0.000000 39 H 6.290215 4.956446 4.301693 0.000000 40 H 4.745804 4.297057 4.956109 2.473201 0.000000 41 H 8.223051 8.795314 10.074143 7.348270 5.467385 42 H 11.093866 12.211927 13.883200 11.585163 9.517400 43 H 9.713909 11.119136 13.084950 11.537508 9.243971 44 H 5.987965 6.999876 8.947261 8.245668 6.077505 45 H 4.831093 5.442303 7.240236 6.601273 4.560389 46 H 5.820666 6.902252 8.478734 6.382115 4.041496 47 H 5.394301 7.007619 8.907530 7.552430 5.154146 48 H 6.715025 8.126619 9.938389 8.088104 5.701534 41 42 43 44 45 41 H 0.000000 42 H 4.287563 0.000000 43 H 4.950610 2.519688 0.000000 44 H 4.468711 5.976002 4.531925 0.000000 45 H 4.538897 7.175080 6.084194 1.772586 0.000000 46 H 3.517315 6.439312 6.086058 4.761780 4.406926 47 H 4.912295 6.914366 6.011718 4.912868 4.850488 48 H 3.563523 5.177019 4.579952 4.426527 4.754273 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774099 1.771562 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322785 0.0729760 0.0655148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5490937970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5066408637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000498 -0.000087 0.000078 Rot= 1.000000 0.000003 0.000007 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1365 733. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265745 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013455 -0.000002125 0.000001313 2 9 -0.000001874 -0.000008301 0.000003045 3 9 -0.000001540 -0.000000998 -0.000000624 4 8 -0.000007580 0.000004360 -0.000015714 5 7 -0.000005859 -0.000016172 -0.000006391 6 7 -0.000018117 0.000001775 -0.000007241 7 7 0.000014153 -0.000004805 0.000001083 8 7 -0.000016669 -0.000016475 0.000002049 9 7 -0.000009456 0.000007333 -0.000005894 10 6 -0.000007098 0.000009038 -0.000000158 11 6 -0.000001199 -0.000000930 0.000002799 12 6 0.000001684 -0.000003212 0.000007818 13 6 0.000008905 0.000005913 -0.000006478 14 6 0.000004788 -0.000008329 -0.000000929 15 6 -0.000003145 0.000004018 -0.000005661 16 6 -0.000000057 0.000010458 0.000006248 17 6 0.000002034 -0.000008925 0.000006065 18 6 -0.000011043 0.000013318 0.000005215 19 6 -0.000003701 -0.000012484 -0.000013570 20 6 0.000000882 0.000004008 -0.000005157 21 6 -0.000000733 -0.000010081 0.000012748 22 6 0.000020589 -0.000011559 -0.000015270 23 6 0.000001977 0.000006221 0.000007660 24 6 -0.000002571 -0.000002096 0.000022993 25 6 0.000001995 -0.000002174 0.000000499 26 6 0.000008441 0.000003427 -0.000002580 27 6 -0.000002563 0.000001779 0.000003993 28 6 0.000006387 0.000000810 -0.000001162 29 6 -0.000000907 -0.000004763 -0.000002483 30 6 -0.000005051 -0.000000451 0.000007310 31 6 0.000009071 0.000013790 0.000005177 32 1 0.000003526 -0.000004545 -0.000001888 33 1 -0.000001780 0.000000128 0.000000495 34 1 0.000002670 -0.000000035 0.000005227 35 1 0.000000054 0.000010141 -0.000002447 36 1 -0.000003224 -0.000001305 0.000001108 37 1 0.000000397 0.000001963 -0.000002720 38 1 0.000003184 0.000001017 -0.000005102 39 1 -0.000007388 0.000001624 -0.000000637 40 1 -0.000002313 0.000000052 -0.000004992 41 1 -0.000003455 0.000004111 -0.000002653 42 1 -0.000000925 0.000001496 -0.000002618 43 1 0.000001281 0.000002301 -0.000000278 44 1 0.000009437 0.000008720 -0.000002842 45 1 0.000003938 -0.000004488 0.000005001 46 1 -0.000000406 0.000001161 0.000005270 47 1 -0.000000492 0.000004888 0.000000236 48 1 0.000000298 0.000000404 0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022993 RMS 0.000006841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026683 RMS 0.000006225 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 2.97D-08 DEPred=-2.02D-09 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00002 0.00188 0.00212 0.00370 0.00463 Eigenvalues --- 0.00620 0.00692 0.00813 0.01091 0.01310 Eigenvalues --- 0.01588 0.01618 0.01728 0.01811 0.01844 Eigenvalues --- 0.01922 0.01947 0.02062 0.02092 0.02131 Eigenvalues --- 0.02165 0.02190 0.02199 0.02252 0.02278 Eigenvalues --- 0.02380 0.02402 0.02474 0.02518 0.02610 Eigenvalues --- 0.02832 0.03263 0.03720 0.03930 0.04371 Eigenvalues --- 0.04677 0.04889 0.05151 0.05297 0.05429 Eigenvalues --- 0.05497 0.05638 0.05843 0.06145 0.06760 Eigenvalues --- 0.07467 0.07797 0.08115 0.08827 0.11541 Eigenvalues --- 0.12066 0.12595 0.13030 0.13923 0.13997 Eigenvalues --- 0.14168 0.14605 0.14932 0.15425 0.15560 Eigenvalues --- 0.15726 0.15806 0.15884 0.15955 0.16447 Eigenvalues --- 0.17111 0.17789 0.18166 0.19190 0.19325 Eigenvalues --- 0.20307 0.20797 0.21451 0.21938 0.22151 Eigenvalues --- 0.22380 0.22660 0.22933 0.23465 0.23718 Eigenvalues --- 0.24553 0.24822 0.25359 0.25941 0.26998 Eigenvalues --- 0.27478 0.27906 0.28487 0.29645 0.30012 Eigenvalues --- 0.30756 0.31312 0.32415 0.33239 0.33643 Eigenvalues --- 0.33795 0.34573 0.34590 0.34704 0.34892 Eigenvalues --- 0.35023 0.35175 0.35381 0.35533 0.35576 Eigenvalues --- 0.35647 0.35765 0.35857 0.36096 0.36300 Eigenvalues --- 0.36794 0.37393 0.38430 0.38966 0.40083 Eigenvalues --- 0.40952 0.41766 0.42728 0.43819 0.43942 Eigenvalues --- 0.44733 0.45615 0.45856 0.46771 0.47277 Eigenvalues --- 0.47974 0.48294 0.48457 0.48605 0.50053 Eigenvalues --- 0.51336 0.51582 0.52834 0.54813 0.59727 Eigenvalues --- 0.60152 0.63890 1.25379 Eigenvalue 1 is 2.46D-05 Eigenvector: D32 D31 D30 D35 D34 1 0.26216 0.26060 0.25157 0.24947 0.24791 D33 D38 D37 D36 D52 1 0.23888 0.22242 0.22086 0.21183 -0.20576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-1.86749136D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03531 0.64552 0.22309 0.03733 0.05875 Iteration 1 RMS(Cart)= 0.00055262 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00002 0.00001 3.27710 R2 3.24741 0.00001 0.00002 -0.00003 -0.00001 3.24740 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56124 R4 2.53911 0.00000 0.00000 0.00002 0.00001 2.53912 R5 2.65191 -0.00001 -0.00003 0.00002 -0.00001 2.65190 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55524 -0.00002 -0.00005 0.00002 -0.00003 2.55521 R8 2.54158 0.00000 -0.00001 -0.00002 -0.00003 2.54155 R9 2.73373 -0.00003 -0.00006 -0.00003 -0.00008 2.73365 R10 2.49426 0.00000 0.00001 0.00000 0.00002 2.49428 R11 2.56902 -0.00001 -0.00002 0.00001 0.00000 2.56902 R12 2.49540 0.00001 0.00003 0.00000 0.00002 2.49543 R13 2.46134 -0.00001 -0.00001 -0.00001 -0.00002 2.46132 R14 2.60701 0.00000 -0.00001 0.00001 0.00000 2.60700 R15 2.19140 -0.00001 -0.00001 0.00001 -0.00001 2.19140 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04189 0.00000 0.00000 -0.00001 -0.00001 2.04188 R18 2.93592 -0.00001 -0.00002 -0.00001 -0.00003 2.93589 R19 2.06087 0.00000 -0.00001 0.00000 -0.00001 2.06086 R20 2.06058 0.00001 0.00001 0.00000 0.00001 2.06059 R21 2.95559 0.00001 0.00000 0.00001 0.00001 2.95560 R22 2.88414 0.00000 0.00001 0.00003 0.00003 2.88417 R23 2.90165 -0.00001 -0.00002 -0.00001 -0.00003 2.90162 R24 2.84656 0.00002 0.00005 0.00002 0.00007 2.84663 R25 2.06415 0.00001 0.00001 -0.00002 0.00000 2.06415 R26 2.06344 0.00000 0.00001 0.00000 0.00001 2.06345 R27 2.06446 0.00000 -0.00001 -0.00001 -0.00002 2.06444 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06413 R29 2.58129 -0.00001 -0.00001 -0.00001 -0.00002 2.58127 R30 2.04038 0.00000 0.00001 0.00001 0.00001 2.04040 R31 2.78689 0.00000 0.00002 -0.00004 -0.00002 2.78687 R32 2.71323 -0.00002 -0.00003 -0.00003 -0.00006 2.71318 R33 2.64560 0.00000 0.00001 0.00000 0.00001 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 -0.00001 -0.00001 2.61838 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04942 R37 2.64465 -0.00002 -0.00005 0.00002 -0.00003 2.64462 R38 2.04830 0.00000 -0.00001 0.00000 -0.00001 2.04828 R39 2.64357 -0.00002 -0.00004 0.00001 -0.00003 2.64354 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04846 -0.00001 -0.00002 0.00000 -0.00002 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 -0.00001 -0.00001 -0.00002 2.63359 R44 2.63579 -0.00001 0.00000 0.00000 -0.00001 2.63579 R45 2.61808 0.00000 0.00000 0.00001 0.00001 2.61809 R46 2.04400 -0.00001 -0.00001 -0.00001 -0.00002 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62744 0.00001 0.00002 0.00001 0.00002 2.62747 R49 2.04688 0.00000 0.00001 0.00001 0.00001 2.04689 R50 2.61578 0.00000 -0.00001 0.00000 -0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56286 0.00001 0.00003 0.00001 0.00004 1.56290 A2 1.86314 0.00000 0.00003 -0.00001 0.00002 1.86316 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11058 -0.00001 -0.00007 0.00004 -0.00002 2.11056 A5 2.25779 0.00001 0.00006 -0.00005 0.00002 2.25780 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78762 A7 1.78548 -0.00001 -0.00001 0.00001 0.00000 1.78548 A8 1.95821 0.00002 0.00004 -0.00002 0.00002 1.95823 A9 2.00981 0.00000 0.00000 -0.00002 -0.00002 2.00979 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00001 0.00002 0.00002 2.15090 A12 1.92906 0.00000 -0.00001 0.00000 0.00000 1.92906 A13 2.14426 0.00000 -0.00001 0.00001 0.00000 2.14426 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20985 A15 1.95472 -0.00001 -0.00006 -0.00001 -0.00007 1.95465 A16 1.90280 0.00000 -0.00003 0.00001 -0.00002 1.90277 A17 1.85840 0.00001 -0.00002 0.00002 0.00001 1.85841 A18 1.93025 0.00001 0.00002 -0.00003 -0.00001 1.93025 A19 1.91784 0.00000 0.00003 0.00004 0.00006 1.91791 A20 1.89771 0.00000 0.00006 -0.00002 0.00004 1.89775 A21 1.91465 0.00001 0.00003 0.00000 0.00004 1.91469 A22 1.92934 0.00001 0.00002 0.00000 0.00002 1.92935 A23 1.86865 -0.00001 -0.00004 0.00003 -0.00001 1.86864 A24 1.91571 -0.00001 -0.00007 0.00001 -0.00006 1.91564 A25 1.90767 0.00000 0.00001 -0.00009 -0.00008 1.90758 A26 1.92722 0.00000 0.00005 0.00006 0.00010 1.92732 A27 1.94335 -0.00001 0.00000 0.00001 0.00001 1.94336 A28 1.92677 0.00002 0.00005 0.00005 0.00010 1.92687 A29 1.88497 -0.00001 -0.00007 -0.00001 -0.00007 1.88489 A30 1.91515 -0.00001 -0.00006 -0.00002 -0.00008 1.91507 A31 1.90278 0.00001 0.00005 -0.00002 0.00002 1.90281 A32 1.88965 0.00000 0.00003 -0.00002 0.00001 1.88966 A33 1.92183 -0.00001 -0.00004 -0.00001 -0.00005 1.92177 A34 1.92643 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92845 0.00000 0.00002 -0.00001 0.00001 1.92846 A36 1.89917 0.00000 0.00000 0.00001 0.00001 1.89918 A37 1.89595 0.00000 0.00001 0.00000 0.00002 1.89597 A38 1.89129 0.00000 0.00001 0.00001 0.00002 1.89131 A39 1.98460 -0.00002 -0.00004 0.00000 -0.00004 1.98456 A40 2.14455 0.00001 0.00006 0.00001 0.00007 2.14462 A41 2.15395 0.00001 -0.00002 -0.00001 -0.00003 2.15392 A42 1.92605 -0.00001 -0.00003 -0.00001 -0.00004 1.92601 A43 2.11060 0.00000 -0.00002 -0.00003 -0.00004 2.11056 A44 2.24630 0.00001 0.00004 0.00004 0.00008 2.24638 A45 1.99293 0.00000 0.00000 0.00003 0.00003 1.99296 A46 2.08177 -0.00002 -0.00009 -0.00004 -0.00013 2.08165 A47 2.20843 0.00002 0.00009 0.00001 0.00010 2.20852 A48 2.11362 0.00002 0.00006 0.00000 0.00006 2.11368 A49 2.09045 -0.00001 -0.00004 0.00000 -0.00004 2.09041 A50 2.07911 -0.00001 -0.00003 0.00000 -0.00002 2.07909 A51 2.10651 0.00000 -0.00001 0.00000 0.00000 2.10651 A52 2.09975 0.00000 -0.00002 0.00002 0.00000 2.09975 A53 2.07677 0.00001 0.00003 -0.00003 0.00000 2.07677 A54 2.08838 0.00001 0.00003 0.00000 0.00003 2.08841 A55 2.10003 0.00000 -0.00001 -0.00001 -0.00002 2.10000 A56 2.09474 0.00000 -0.00002 0.00001 -0.00001 2.09473 A57 2.09194 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2.10127 0.00000 0.00001 0.00000 0.00001 2.10128 A77 2.11928 0.00000 -0.00001 0.00001 0.00000 2.11928 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11891 0.00000 -0.00002 0.00001 -0.00001 2.11890 A80 2.08290 0.00000 0.00002 -0.00001 0.00001 2.08291 A81 2.08422 -0.00001 -0.00002 -0.00001 -0.00002 2.08420 A82 2.05133 0.00001 0.00002 0.00000 0.00002 2.05135 A83 2.14759 0.00000 0.00000 0.00001 0.00001 2.14759 A84 3.14092 -0.00001 -0.00011 0.00016 0.00006 3.14097 A85 3.14285 -0.00001 -0.00010 0.00011 0.00001 3.14286 D1 -0.00010 0.00000 0.00002 0.00011 0.00012 0.00002 D2 3.12844 -0.00001 -0.00019 0.00017 -0.00002 3.12841 D3 0.00817 0.00000 0.00005 -0.00010 -0.00006 0.00811 D4 -3.11211 0.00000 0.00002 -0.00003 -0.00002 -3.11213 D5 1.24451 0.00000 -0.00012 0.00008 -0.00003 1.24448 D6 -0.87046 0.00000 -0.00006 0.00007 0.00001 -0.87045 D7 -2.97043 0.00000 -0.00011 -0.00001 -0.00012 -2.97055 D8 0.00569 0.00000 -0.00002 -0.00005 -0.00007 0.00562 D9 3.08518 0.00000 0.00005 -0.00010 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-3.13648 D28 0.01471 0.00000 0.00011 0.00000 0.00011 0.01482 D29 -3.13720 0.00000 0.00001 0.00002 0.00002 -3.13718 D30 0.94186 0.00000 -0.00013 0.00028 0.00015 0.94201 D31 3.06502 0.00001 -0.00013 0.00028 0.00016 3.06518 D32 -1.10209 0.00001 -0.00010 0.00030 0.00020 -1.10189 D33 3.06811 -0.00001 -0.00020 0.00026 0.00007 3.06818 D34 -1.09191 0.00000 -0.00019 0.00027 0.00007 -1.09184 D35 1.02417 0.00000 -0.00017 0.00028 0.00011 1.02428 D36 -1.11986 0.00000 -0.00008 0.00023 0.00015 -1.11971 D37 1.00330 0.00000 -0.00008 0.00024 0.00016 1.00346 D38 3.11938 0.00000 -0.00006 0.00025 0.00019 3.11958 D39 -1.03720 0.00000 0.00003 -0.00014 -0.00011 -1.03731 D40 1.09455 0.00000 -0.00001 -0.00011 -0.00012 1.09442 D41 -3.12574 0.00000 0.00002 -0.00011 -0.00010 -3.12584 D42 3.13164 0.00000 0.00002 -0.00014 -0.00012 3.13151 D43 -1.01980 -0.00001 -0.00002 -0.00012 -0.00014 -1.01994 D44 1.04310 0.00000 0.00001 -0.00012 -0.00011 1.04298 D45 1.02735 0.00000 0.00003 -0.00007 -0.00004 1.02731 D46 -3.12408 0.00000 -0.00002 -0.00004 -0.00006 -3.12414 D47 -1.06119 0.00000 0.00001 -0.00004 -0.00003 -1.06122 D48 -0.03115 0.00000 -0.00005 -0.00023 -0.00028 -0.03143 D49 -3.13928 0.00000 -0.00013 -0.00016 -0.00029 -3.13957 D50 2.04163 0.00000 -0.00003 -0.00026 -0.00029 2.04134 D51 -1.06650 0.00000 -0.00011 -0.00019 -0.00030 -1.06680 D52 -2.13247 -0.00001 -0.00008 -0.00028 -0.00036 -2.13282 D53 1.04259 -0.00001 -0.00016 -0.00021 -0.00037 1.04222 D54 1.00425 0.00001 0.00058 0.00010 0.00067 1.00492 D55 3.10140 0.00001 0.00055 0.00010 0.00065 3.10205 D56 -1.09019 0.00001 0.00057 0.00011 0.00068 -1.08951 D57 -1.13421 0.00000 0.00055 0.00003 0.00059 -1.13362 D58 0.96294 -0.00001 0.00052 0.00004 0.00056 0.96351 D59 3.05454 0.00000 0.00055 0.00004 0.00059 3.05513 D60 3.08219 0.00000 0.00052 0.00008 0.00061 3.08279 D61 -1.10385 0.00000 0.00050 0.00009 0.00058 -1.10326 D62 0.98775 0.00000 0.00052 0.00009 0.00061 0.98836 D63 2.36773 0.00000 0.00003 -0.00010 -0.00007 2.36767 D64 -0.78817 0.00000 -0.00020 -0.00003 -0.00023 -0.78840 D65 -1.76719 0.00000 0.00002 -0.00006 -0.00003 -1.76722 D66 1.36009 -0.00001 -0.00021 0.00001 -0.00020 1.35989 D67 0.30771 0.00000 0.00006 -0.00011 -0.00004 0.30767 D68 -2.84819 0.00000 -0.00017 -0.00004 -0.00020 -2.84840 D69 -0.01449 0.00000 -0.00010 0.00008 -0.00001 -0.01451 D70 3.13830 0.00000 0.00002 0.00006 0.00008 3.13838 D71 3.10367 0.00000 -0.00007 0.00000 -0.00006 3.10361 D72 -0.02672 0.00000 0.00005 -0.00002 0.00003 -0.02668 D73 2.83184 0.00000 0.00033 0.00002 0.00035 2.83219 D74 -0.30808 0.00000 0.00031 -0.00002 0.00029 -0.30779 D75 -0.32147 0.00000 0.00021 0.00004 0.00025 -0.32122 D76 2.82179 0.00000 0.00019 0.00000 0.00019 2.82198 D77 3.13130 0.00000 0.00003 0.00002 0.00005 3.13135 D78 -0.02953 0.00000 -0.00004 -0.00001 -0.00005 -0.02957 D79 -0.01195 0.00000 0.00005 0.00006 0.00011 -0.01184 D80 3.11041 0.00000 -0.00001 0.00002 0.00001 3.11042 D81 -3.13495 0.00000 0.00000 0.00002 0.00002 -3.13494 D82 0.00078 0.00000 -0.00002 -0.00007 -0.00009 0.00069 D83 0.00828 0.00000 -0.00002 -0.00001 -0.00004 0.00824 D84 -3.13917 0.00000 -0.00004 -0.00011 -0.00015 -3.13932 D85 0.00732 0.00000 -0.00005 -0.00005 -0.00010 0.00722 D86 3.13909 0.00000 -0.00008 -0.00005 -0.00013 3.13896 D87 -3.11529 0.00000 0.00002 -0.00002 0.00000 -3.11529 D88 0.01649 0.00000 -0.00002 -0.00002 -0.00004 0.01645 D89 3.13881 0.00000 0.00007 0.00004 0.00011 3.13893 D90 0.00108 0.00000 0.00001 0.00001 0.00002 0.00110 D91 0.00701 0.00000 0.00010 0.00004 0.00014 0.00715 D92 -3.13073 0.00000 0.00005 0.00000 0.00005 -3.13067 D93 3.14076 0.00000 -0.00004 0.00000 -0.00004 3.14072 D94 0.00190 0.00000 -0.00004 0.00003 -0.00001 0.00189 D95 -0.00470 0.00000 0.00002 0.00004 0.00005 -0.00464 D96 3.13964 0.00000 0.00001 0.00007 0.00008 3.13972 D97 -0.00005 0.00000 -0.00001 -0.00003 -0.00004 -0.00009 D98 -3.13576 0.00000 0.00001 0.00006 0.00007 -3.13569 D99 3.13880 0.00000 -0.00001 -0.00006 -0.00007 3.13873 D100 0.00309 0.00000 0.00001 0.00003 0.00004 0.00313 D101 -3.10847 0.00000 -0.00019 0.00009 -0.00009 -3.10857 D102 0.02619 0.00000 -0.00014 0.00010 -0.00004 0.02615 D103 0.00145 0.00000 -0.00011 0.00002 -0.00009 0.00137 D104 3.13612 0.00000 -0.00007 0.00004 -0.00003 3.13609 D105 -0.02359 0.00000 0.00002 -0.00006 -0.00004 -0.02362 D106 3.10708 0.00001 0.00023 -0.00007 0.00016 3.10724 D107 -3.13270 0.00000 -0.00006 0.00001 -0.00005 -3.13275 D108 -0.00203 0.00000 0.00015 0.00000 0.00015 -0.00188 D109 3.13974 0.00000 0.00003 0.00005 0.00007 3.13981 D110 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00005 D111 0.00513 0.00000 -0.00002 0.00003 0.00002 0.00514 D112 -3.13452 0.00000 -0.00006 -0.00004 -0.00010 -3.13462 D113 -3.14079 0.00000 0.00007 -0.00007 -0.00001 -3.14079 D114 -0.00013 0.00000 0.00004 -0.00002 0.00001 -0.00012 D115 -0.00114 0.00000 0.00011 0.00000 0.00011 -0.00104 D116 3.13951 0.00000 0.00008 0.00005 0.00013 3.13964 D117 0.00060 0.00000 -0.00007 0.00003 -0.00004 0.00055 D118 3.14124 0.00000 -0.00003 0.00005 0.00002 3.14126 D119 -3.14005 0.00000 -0.00004 -0.00002 -0.00006 -3.14011 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13188 0.00001 0.00015 -0.00004 0.00011 3.13198 D122 0.00101 0.00000 -0.00006 -0.00003 -0.00009 0.00093 D123 -0.00879 0.00000 0.00011 -0.00006 0.00005 -0.00874 D124 -3.13965 0.00000 -0.00010 -0.00005 -0.00015 -3.13980 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002038 0.000006 NO RMS Displacement 0.000553 0.000004 NO Predicted change in Energy=-3.125020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991721 7.926083 6.673067 2 9 0 -2.016782 10.807972 2.836305 3 9 0 2.402384 9.484746 -0.008415 4 8 0 1.073610 8.395143 4.460213 5 7 0 1.118673 11.162959 5.088145 6 7 0 2.141264 10.900220 5.932895 7 7 0 2.716108 12.530051 4.473835 8 7 0 -0.509380 7.358061 6.484969 9 7 0 3.786557 4.284127 11.984322 10 6 0 3.070368 11.744494 5.525286 11 6 0 1.482193 12.129796 4.226799 12 6 0 -0.105837 10.394625 5.141470 13 6 0 -0.065349 9.168514 4.188214 14 6 0 -1.363852 8.315523 4.368497 15 6 0 -1.368331 7.099391 3.431118 16 6 0 -1.496629 7.856745 5.797150 17 6 0 -2.208008 7.237177 8.038451 18 6 0 -0.889409 7.009082 7.764421 19 6 0 2.996769 4.747580 11.272843 20 6 0 0.111097 6.432708 8.681841 21 6 0 -0.107126 6.404015 10.064429 22 6 0 0.833374 5.849494 10.917553 23 6 0 2.017765 5.320265 10.392522 24 6 0 2.251588 5.352086 9.013669 25 6 0 1.301857 5.905464 8.169120 26 6 0 0.056972 9.654331 2.746542 27 6 0 1.182620 9.332616 1.990478 28 6 0 1.305043 9.809758 0.695572 29 6 0 0.341150 10.608858 0.103288 30 6 0 -0.787499 10.936288 0.846350 31 6 0 -0.908040 10.458059 2.139719 32 1 0 4.036004 11.800077 6.007327 33 1 0 0.824965 12.505546 3.455837 34 1 0 0.919306 7.960249 5.317348 35 1 0 -2.220416 8.950649 4.131791 36 1 0 -2.756209 7.023831 8.943867 37 1 0 -1.009928 6.833215 10.485006 38 1 0 0.659302 5.832669 11.987255 39 1 0 3.170680 4.942972 8.610030 40 1 0 1.477082 5.926900 7.100027 41 1 0 1.959055 8.715897 2.422594 42 1 0 0.472233 10.964904 -0.911255 43 1 0 -1.573533 11.558064 0.434805 44 1 0 -0.944980 11.045612 4.893720 45 1 0 -0.215700 10.058959 6.173103 46 1 0 -0.485781 6.482476 3.612308 47 1 0 -2.261984 6.493650 3.598216 48 1 0 -1.360888 7.421108 2.387309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896584 0.000000 3 F 8.727428 5.419630 0.000000 4 O 4.652275 4.243741 4.787641 0.000000 5 N 5.466689 3.876580 5.517176 2.838509 0.000000 6 N 5.978368 5.185241 6.113176 3.095818 1.352157 7 N 7.655878 5.295971 5.427971 4.449207 2.190460 8 N 2.553439 5.242795 7.427328 2.771468 4.367943 9 N 9.349777 12.646166 13.144889 8.992928 10.099168 10 C 7.255797 5.829818 6.014525 4.042224 2.082879 11 C 6.608429 3.990428 5.077409 3.764180 1.344930 12 C 4.094853 3.022640 5.800031 2.419325 1.446584 13 C 4.035069 2.885060 4.878669 1.403322 2.487889 14 C 2.848274 2.997705 5.891432 2.440486 3.845610 15 C 3.718743 3.811543 5.633702 2.949761 5.044156 16 C 1.734168 4.212707 7.180339 2.946761 4.274756 17 C 1.718450 6.312643 9.542502 4.991362 5.931516 18 C 2.540012 6.323675 8.796693 4.085634 5.333812 19 C 8.192852 11.534262 12.249931 7.963365 9.106856 20 C 3.986580 7.605333 9.491337 4.753917 6.025374 21 C 4.705201 8.676831 10.828238 6.063495 6.993821 22 C 6.079410 9.900326 11.621257 6.945162 7.892801 23 C 6.761626 10.172950 11.210278 6.748229 7.942409 24 C 6.292549 9.281460 9.924698 5.601946 7.103484 25 C 4.975529 7.967865 8.994137 4.472873 6.096493 26 C 5.262982 2.374742 3.622085 2.357069 2.980985 27 C 6.428849 3.623295 2.346602 2.643923 3.598581 28 C 7.598741 4.075990 1.343647 4.028302 4.600063 29 C 7.840109 3.615090 2.350487 4.941642 5.075467 30 C 6.918856 2.342546 3.607346 4.793865 4.655931 31 C 5.594987 1.355352 4.064569 3.683375 3.646597 32 H 8.052327 6.904772 6.649708 4.771050 3.124362 33 H 6.774153 3.367655 4.859477 4.238633 2.133831 34 H 4.139478 4.783902 5.734751 0.973460 3.217085 35 H 2.846530 2.273632 6.228711 3.356643 4.118063 36 H 2.454803 7.222796 10.621231 6.054021 6.856653 37 H 4.433141 8.678426 11.348408 6.563450 7.239043 38 H 6.778860 10.754299 12.659862 7.962053 8.730449 39 H 7.115192 9.728509 9.772184 5.791042 7.436575 40 H 4.914187 7.362831 8.002775 3.636432 5.620715 41 H 6.572710 4.511675 2.587948 2.244724 3.714770 42 H 8.874421 4.501558 2.594507 5.984813 6.037375 43 H 7.356525 2.554664 4.505886 5.763275 5.390515 44 H 4.133605 2.331992 6.137758 3.359705 2.076111 45 H 3.536300 3.865118 6.737600 2.713778 2.043650 46 H 4.210936 4.653607 5.519489 2.609395 5.163263 47 H 3.469739 4.387939 6.611412 3.935086 5.954089 48 H 4.613279 3.478885 4.915314 3.342522 5.238720 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.458429 6.418560 0.000000 9 N 9.115889 11.204844 7.625420 0.000000 10 C 1.319916 1.359467 5.742506 9.893894 0.000000 11 C 2.203859 1.320522 5.642264 11.271369 2.087301 12 C 2.435455 3.601271 3.344931 9.965618 3.472425 13 C 3.303310 4.372415 2.958038 9.973651 4.272722 14 C 4.627509 5.866806 2.475138 10.038907 5.723487 15 C 5.746516 6.874734 3.182879 10.375736 6.757557 16 C 4.745042 6.429471 1.302475 8.885761 6.003828 17 C 6.063614 8.060268 2.305050 7.760491 7.381948 18 C 5.261219 7.369452 1.379568 6.862769 6.566406 19 C 8.191575 10.337898 6.483164 1.159637 9.055199 20 C 5.624673 7.853088 2.463232 5.388116 6.850999 21 C 6.506972 8.760920 3.726197 4.831220 7.695518 22 C 7.215762 9.470799 4.870991 3.508513 8.296487 23 C 7.144188 9.354120 5.080162 2.595387 8.128264 24 C 6.347057 8.505825 4.247494 3.510191 7.328172 25 C 5.536506 7.716242 2.868272 4.833035 6.649193 26 C 4.006166 4.280691 4.423737 11.317486 4.601169 27 C 4.349602 4.329231 5.192512 11.495419 4.677138 28 C 5.414603 4.864809 6.543705 12.811182 5.494153 29 C 6.108160 5.332269 7.212277 13.893596 6.175465 30 C 5.869574 5.289045 6.683942 13.756004 6.117906 31 C 4.886916 4.782855 5.352581 12.532872 5.380029 32 H 2.098886 2.150950 6.373395 9.606050 1.080698 33 H 3.231955 2.147870 6.119863 12.210562 3.147007 34 H 3.242763 4.982279 1.940905 8.135327 4.357845 35 H 5.105787 6.107241 3.316840 10.932630 6.143272 36 H 6.933800 8.958008 3.347556 7.717392 8.241380 37 H 6.869662 9.081380 4.065256 5.634897 8.085066 38 H 8.033154 10.273114 5.828189 3.489658 9.084050 39 H 6.611773 8.653237 4.887880 3.492739 7.469030 40 H 5.151431 7.213437 2.524391 5.647009 6.234001 41 H 4.138440 4.396418 4.943661 10.696120 4.475949 42 H 7.045015 6.040186 8.287159 14.896758 6.984778 43 H 6.667944 5.971561 7.441568 14.663972 6.893009 44 H 3.259743 3.972837 4.039784 10.880338 4.124358 45 H 2.514100 4.193961 2.734658 9.117950 3.749525 46 H 5.639411 6.896919 3.003230 9.652784 6.632836 47 H 6.652607 7.873135 3.485997 10.573250 7.727803 48 H 6.077867 6.861253 4.185673 11.333115 6.940792 11 12 13 14 15 11 C 0.000000 12 C 2.523742 0.000000 13 C 3.341491 1.553603 0.000000 14 C 4.761168 2.550050 1.564035 0.000000 15 C 5.836400 3.921449 2.559732 1.535473 0.000000 16 C 5.440435 2.967331 2.521502 1.506371 2.487600 17 C 7.216924 4.772956 4.810964 3.917141 4.685250 18 C 6.660404 4.353822 4.258108 3.669358 4.360624 19 C 10.316869 8.894325 8.894559 8.911521 9.277811 20 C 7.360986 5.317713 5.263881 4.932078 5.495750 21 C 8.329971 6.337231 6.494159 6.138148 6.787857 22 C 9.199420 7.409687 7.556956 7.334795 7.902940 23 C 9.201776 7.604760 7.592221 7.529660 7.943053 24 C 8.333273 6.780751 6.574066 6.590219 6.879082 25 C 7.369988 5.594716 5.325820 5.230595 5.568127 26 C 3.217195 2.512016 1.526237 2.538087 3.004638 27 C 3.593757 3.566053 2.532667 3.629597 3.683760 28 C 4.228892 4.700921 3.806274 4.779761 4.687881 29 C 4.540768 5.062506 4.350455 5.134046 5.129633 30 C 4.243041 4.382478 3.848971 4.427879 4.662635 31 C 3.586617 3.107743 2.563082 3.125009 3.627703 32 H 3.130647 4.458683 5.201480 6.632219 7.611842 33 H 1.080518 2.857225 3.530555 4.814578 5.834181 34 H 4.346408 2.647270 1.924680 2.497869 3.087431 35 H 4.881118 2.752447 2.166786 1.092299 2.155028 36 H 8.141600 5.731052 5.869976 4.953901 5.685272 37 H 8.569107 6.484937 6.781994 6.303505 7.068002 38 H 10.027743 8.262062 8.513402 8.264574 8.883883 39 H 8.585694 7.244791 6.919505 7.065881 7.216225 40 H 6.836036 5.128562 4.622317 4.608436 4.788738 41 H 3.890663 3.804496 2.724058 3.871505 3.834281 42 H 5.364382 6.106951 5.433286 6.185968 6.098037 43 H 4.903423 5.065611 4.698154 5.102154 5.375850 44 H 2.740694 1.090562 2.189745 2.811530 4.229786 45 H 3.310484 1.090417 2.180660 2.759424 4.195960 46 H 6.011883 4.217535 2.779070 2.168615 1.091929 47 H 6.795595 4.716801 3.511154 2.172371 1.092456 48 H 5.799877 4.242919 2.824024 2.173728 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431739 0.000000 18 C 2.226523 1.365951 0.000000 19 C 7.735680 6.614309 5.703139 0.000000 20 C 3.596401 2.537591 1.474746 4.228481 0.000000 21 C 4.717077 3.035202 2.503619 3.719973 1.399998 22 C 5.972980 4.411904 3.775561 2.453716 2.420791 23 C 6.316814 5.203207 4.267397 1.435751 2.792730 24 C 5.537910 4.938888 3.764588 2.454503 2.420652 25 C 4.155149 3.756287 2.486645 3.721090 1.399564 26 C 3.866678 6.243162 5.750835 10.267250 6.753485 27 C 4.883372 7.243287 6.559767 10.510756 7.371022 28 C 6.139196 8.536837 7.913788 11.847626 8.752740 29 C 6.585713 8.990732 8.553691 12.890533 9.543831 30 C 5.873403 8.211430 7.955693 12.701675 9.082104 31 C 4.526596 6.845366 6.597960 11.457358 7.748642 32 H 6.797357 7.995825 7.092300 8.862470 7.167048 33 H 5.699377 7.612818 7.191252 11.225344 8.043637 34 H 2.465292 4.208008 3.188156 7.078489 3.782379 35 H 2.119885 4.265927 4.328656 9.791804 5.699029 36 H 3.490289 1.079731 2.208223 6.610764 2.939307 37 H 4.822913 2.753945 2.728925 4.585213 2.160673 38 H 6.860199 5.078106 4.649170 2.674238 3.403871 39 H 6.179493 5.875403 4.633377 2.675630 3.403750 40 H 3.776870 4.022109 2.685670 4.594849 2.150324 41 H 4.905866 7.147649 6.289840 9.754553 6.914194 42 H 7.651128 10.058671 9.631716 13.909731 10.615964 43 H 6.516166 8.768584 8.653586 13.591667 9.854991 44 H 3.359966 5.097916 4.953543 9.792640 6.061686 45 H 2.575240 3.925718 3.505414 8.033557 4.421567 46 H 2.771996 4.808990 4.204792 8.591963 5.104792 47 H 2.697983 4.502381 4.416662 9.465894 5.610568 48 H 3.440236 5.717242 5.413446 10.251324 6.539480 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407762 1.399472 0.000000 24 C 2.788222 2.425596 1.398900 0.000000 25 C 2.413707 2.788636 2.408007 1.386174 0.000000 26 C 8.008930 9.046823 9.004991 7.912177 6.708808 27 C 8.684978 9.588888 9.348304 8.143251 7.066485 28 C 10.068207 10.972468 10.709545 9.484594 8.431930 29 C 10.821552 11.825487 11.689679 10.520376 9.386295 30 C 10.294532 11.398764 11.425350 10.350095 9.126750 31 C 8.937436 10.065871 10.152144 9.127180 7.871687 32 H 7.921054 8.353239 8.080296 7.334768 6.848020 33 H 9.042730 9.999015 10.058263 9.170428 8.124257 34 H 5.100020 5.985395 5.825248 4.715960 3.535688 35 H 6.793198 8.061598 8.386812 7.535331 6.162758 36 H 2.942358 4.261409 5.271770 5.279927 4.280056 37 H 1.084504 2.133674 3.385925 3.872474 3.401235 38 H 2.147349 1.083904 2.156652 3.407131 3.872509 39 H 3.872200 3.407263 2.156117 1.083987 2.147857 40 H 3.394854 3.872190 3.391293 2.142965 1.083570 41 H 8.246911 9.035914 8.663344 7.405611 6.430631 42 H 11.899706 12.892576 12.728943 11.540102 10.427819 43 H 11.020174 12.176575 12.286728 11.258003 10.001969 44 H 6.998761 8.151609 8.473150 7.720639 6.495971 45 H 5.339740 6.428837 6.726595 6.025859 4.851658 46 H 6.463699 7.450331 7.320505 6.160007 4.928807 47 H 6.816404 7.973009 8.115151 7.141613 5.825813 48 H 7.845035 8.947056 8.939367 7.825566 6.543450 26 27 28 29 30 26 C 0.000000 27 C 1.393634 0.000000 28 C 2.405892 1.385436 0.000000 29 C 2.824654 2.428652 1.385082 0.000000 30 C 2.442800 2.786065 2.381289 1.390396 0.000000 31 C 1.394798 2.379023 2.720955 2.393798 1.384209 32 H 5.574015 5.510467 6.295575 7.066019 7.116741 33 H 3.036830 3.513215 3.888034 3.882150 3.445581 34 H 3.197277 3.608434 4.993024 5.876718 5.635585 35 H 2.756915 4.038783 4.997453 5.053723 4.097577 36 H 7.296599 8.318322 9.606744 10.030049 9.206135 37 H 8.305468 9.122022 10.490563 11.129284 10.477995 38 H 10.017918 10.604671 11.989009 12.811787 12.339365 39 H 8.140797 8.187786 9.476542 10.605336 10.576471 40 H 5.904515 6.147610 7.491544 8.495024 8.326510 41 H 2.145582 1.081628 2.146361 3.402954 3.867588 42 H 3.907623 3.404271 2.147051 1.083166 2.162618 43 H 3.409820 3.868994 3.377984 2.162616 1.083432 44 H 2.747717 3.986208 4.920812 4.979270 4.051908 45 H 3.461126 4.469589 5.690177 6.120059 5.428716 46 H 3.332386 3.679292 4.773385 5.479421 5.251475 47 H 4.011585 4.744454 5.669709 5.993811 5.429908 48 H 2.669581 3.206364 3.959143 4.274978 3.880698 31 32 33 34 35 31 C 0.000000 32 H 6.418955 0.000000 33 H 2.987922 4.161558 0.000000 34 H 4.435716 4.993411 4.912622 0.000000 35 H 2.821873 7.125986 4.729541 3.499185 0.000000 36 H 7.842581 8.807381 8.543564 5.247659 5.211121 37 H 9.099104 8.377396 9.216908 5.629994 6.805303 38 H 10.992032 9.097891 10.832352 7.005845 8.928768 39 H 9.429585 7.385305 9.447784 5.001439 8.073414 40 H 7.129156 6.498945 7.548773 2.761081 5.623609 41 H 3.366806 5.164900 4.088422 3.167283 4.521553 42 H 3.386810 7.827180 4.644296 6.929886 6.061344 43 H 2.135327 7.910656 3.972046 6.557267 4.569986 44 H 2.816222 5.159413 2.707697 3.629668 2.568296 45 H 4.111789 4.597387 3.801620 2.534786 3.068256 46 H 4.260525 7.379671 6.166029 2.658053 3.061159 47 H 4.435867 8.580597 6.759617 3.902171 2.514612 48 H 3.080494 7.836220 5.636596 3.751678 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336866 0.000000 38 H 4.727240 2.458490 0.000000 39 H 6.290424 4.956413 4.301653 0.000000 40 H 4.745920 4.297058 4.956071 2.473155 0.000000 41 H 8.223370 8.795558 10.073982 7.347609 5.467100 42 H 11.094067 12.212388 13.883313 11.584478 9.516924 43 H 9.714017 11.119730 13.085290 11.536954 9.243454 44 H 5.988235 7.000784 8.948002 8.245715 6.077449 45 H 4.831492 5.443228 7.240961 6.601477 4.560549 46 H 5.820089 6.901574 8.477807 6.380988 4.040506 47 H 5.394566 7.007912 8.907681 7.552266 5.154077 48 H 6.715147 8.126591 9.937971 8.086935 5.700565 41 42 43 44 45 41 H 0.000000 42 H 4.287565 0.000000 43 H 4.950596 2.519697 0.000000 44 H 4.468496 5.976014 4.532065 0.000000 45 H 4.538689 7.175104 6.084332 1.772612 0.000000 46 H 3.518638 6.439919 6.086158 4.761837 4.407022 47 H 4.913007 6.913999 6.010776 4.912554 4.850644 48 H 3.563670 5.176808 4.579508 4.426297 4.754151 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774109 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): 0.2322714 0.0729750 0.0655141 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5521185701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5096641708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000192 0.000157 -0.000203 Rot= 1.000000 -0.000006 -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 8.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3653 3561. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3653 3561. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003102 0.000013724 -0.000007596 2 9 -0.000002536 0.000004109 0.000001456 3 9 -0.000006182 0.000002200 0.000005325 4 8 -0.000004672 0.000002291 -0.000003734 5 7 0.000009058 0.000004145 0.000012928 6 7 0.000002949 -0.000006420 -0.000004106 7 7 0.000004462 -0.000001136 0.000004127 8 7 -0.000007643 0.000007738 0.000004104 9 7 -0.000005561 0.000004829 0.000000372 10 6 -0.000010695 0.000001878 -0.000002855 11 6 0.000018405 0.000007167 -0.000004320 12 6 -0.000008463 -0.000006844 0.000006557 13 6 0.000001933 0.000000687 0.000004367 14 6 -0.000007104 -0.000007919 0.000000821 15 6 0.000007296 0.000003721 -0.000003358 16 6 0.000001178 0.000011323 -0.000008522 17 6 -0.000005859 -0.000007936 0.000001249 18 6 0.000008695 -0.000000392 -0.000000799 19 6 0.000009061 -0.000016112 -0.000007963 20 6 0.000002252 -0.000007501 0.000006479 21 6 0.000001552 0.000003434 0.000003047 22 6 0.000011387 -0.000005704 -0.000005595 23 6 -0.000009404 0.000007395 0.000000902 24 6 -0.000001315 -0.000001481 0.000007408 25 6 -0.000001690 -0.000007965 0.000000939 26 6 -0.000007600 -0.000007998 0.000003726 27 6 0.000000306 0.000000496 -0.000001578 28 6 0.000004389 -0.000004320 -0.000005659 29 6 -0.000003733 -0.000000051 0.000004028 30 6 0.000001806 0.000000110 0.000000719 31 6 0.000001015 0.000000593 -0.000000939 32 1 -0.000002612 -0.000001437 -0.000002594 33 1 -0.000001950 0.000002485 -0.000002422 34 1 0.000000980 -0.000000184 -0.000005165 35 1 -0.000001936 0.000002704 0.000000203 36 1 0.000004238 -0.000001446 -0.000000186 37 1 -0.000002843 0.000001601 -0.000002205 38 1 0.000000668 -0.000002876 0.000000380 39 1 0.000000083 -0.000000642 -0.000000652 40 1 -0.000000243 0.000003476 -0.000001882 41 1 0.000002292 -0.000000951 0.000000676 42 1 -0.000000571 0.000001632 0.000002122 43 1 0.000001827 0.000002809 0.000000853 44 1 0.000000576 0.000006001 -0.000000638 45 1 0.000000836 -0.000005752 0.000001008 46 1 -0.000002110 -0.000000284 -0.000001353 47 1 -0.000003926 -0.000000862 0.000000771 48 1 -0.000001698 -0.000000335 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018405 RMS 0.000005095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015207 RMS 0.000004132 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -1.60D-08 DEPred=-3.13D-08 R= 5.12D-01 Trust test= 5.12D-01 RLast= 2.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00056 0.00208 0.00274 0.00307 0.00465 Eigenvalues --- 0.00681 0.00784 0.00862 0.01049 0.01502 Eigenvalues --- 0.01544 0.01633 0.01793 0.01818 0.01901 Eigenvalues --- 0.01924 0.01964 0.02063 0.02072 0.02130 Eigenvalues --- 0.02156 0.02189 0.02208 0.02253 0.02285 Eigenvalues --- 0.02299 0.02404 0.02500 0.02610 0.02811 Eigenvalues --- 0.02839 0.03136 0.03471 0.04194 0.04372 Eigenvalues --- 0.04678 0.04849 0.05216 0.05382 0.05459 Eigenvalues --- 0.05546 0.05661 0.05838 0.06248 0.06549 Eigenvalues --- 0.07281 0.07942 0.08167 0.08783 0.11513 Eigenvalues --- 0.11943 0.12297 0.12825 0.13829 0.14021 Eigenvalues --- 0.14366 0.14637 0.14948 0.15424 0.15542 Eigenvalues --- 0.15717 0.15806 0.15912 0.16025 0.16405 Eigenvalues --- 0.17417 0.17774 0.18710 0.18893 0.19447 Eigenvalues --- 0.20294 0.20624 0.21343 0.21903 0.22030 Eigenvalues --- 0.22280 0.22474 0.22965 0.23434 0.23727 Eigenvalues --- 0.24568 0.24936 0.25289 0.26572 0.26851 Eigenvalues --- 0.27476 0.28426 0.28858 0.29111 0.29899 Eigenvalues --- 0.30713 0.31923 0.32427 0.33059 0.33372 Eigenvalues --- 0.33783 0.34322 0.34595 0.34704 0.34902 Eigenvalues --- 0.35038 0.35212 0.35431 0.35532 0.35587 Eigenvalues --- 0.35670 0.35814 0.35877 0.36104 0.36357 Eigenvalues --- 0.36717 0.37636 0.38206 0.38840 0.40213 Eigenvalues --- 0.40835 0.41030 0.42793 0.43890 0.43922 Eigenvalues --- 0.44825 0.45607 0.45781 0.46741 0.47287 Eigenvalues --- 0.48094 0.48371 0.48493 0.48705 0.49832 Eigenvalues --- 0.50702 0.51564 0.52749 0.54787 0.59052 Eigenvalues --- 0.60163 0.64044 1.25446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-9.04834093D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05990 0.03351 0.51305 0.37915 0.01439 Iteration 1 RMS(Cart)= 0.00035434 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 3.27710 -0.00001 -0.00001 -0.00001 -0.00002 3.27708 R2 3.24740 0.00001 0.00003 0.00000 0.00003 3.24743 R3 2.56124 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53912 -0.00001 -0.00001 -0.00001 -0.00002 2.53910 R5 2.65190 -0.00001 -0.00002 0.00000 -0.00001 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55521 -0.00001 -0.00002 0.00000 -0.00002 2.55519 R8 2.54155 0.00002 0.00002 0.00001 0.00004 2.54159 R9 2.73365 0.00002 0.00003 0.00001 0.00004 2.73369 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56902 -0.00001 -0.00001 -0.00001 -0.00002 2.56900 R12 2.49543 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46132 0.00001 0.00001 0.00000 0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19140 -0.00001 -0.00001 0.00000 0.00000 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04188 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93589 0.00001 0.00001 0.00001 0.00001 2.93590 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 -0.00001 0.00000 0.00000 0.00000 2.95560 R22 2.88417 -0.00001 -0.00002 0.00000 -0.00002 2.88415 R23 2.90162 0.00000 0.00000 0.00001 0.00001 2.90163 R24 2.84663 -0.00001 -0.00002 0.00000 -0.00002 2.84661 R25 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06444 0.00000 0.00001 0.00000 0.00001 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58127 0.00000 0.00001 0.00000 0.00001 2.58128 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78687 0.00001 0.00004 0.00000 0.00004 2.78690 R32 2.71318 0.00000 0.00002 -0.00001 0.00001 2.71318 R33 2.64561 0.00000 0.00000 0.00000 0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61838 0.00001 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64462 -0.00001 -0.00002 0.00000 -0.00002 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64354 -0.00001 -0.00001 -0.00001 -0.00002 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00001 0.00001 0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 -0.00001 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 -0.00001 0.00001 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11056 -0.00001 -0.00004 0.00001 -0.00004 2.11052 A5 2.25780 0.00001 0.00005 0.00000 0.00004 2.25784 A6 1.78762 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 -0.00001 0.00000 0.00000 1.78548 A8 1.95823 0.00001 0.00002 0.00000 0.00002 1.95825 A9 2.00979 0.00001 0.00002 0.00000 0.00002 2.00981 A10 2.12248 0.00000 0.00000 0.00000 -0.00001 2.12247 A11 2.15090 -0.00001 -0.00001 0.00000 -0.00001 2.15088 A12 1.92906 0.00000 0.00000 0.00000 -0.00001 1.92905 A13 2.14426 0.00000 -0.00001 -0.00001 -0.00001 2.14425 A14 2.20985 0.00000 0.00001 0.00001 0.00002 2.20987 A15 1.95465 0.00001 0.00001 -0.00001 0.00001 1.95466 A16 1.90277 -0.00001 0.00000 -0.00001 -0.00002 1.90276 A17 1.85841 0.00000 -0.00003 0.00002 -0.00001 1.85840 A18 1.93025 0.00000 0.00003 0.00001 0.00004 1.93029 A19 1.91791 -0.00001 -0.00004 -0.00002 -0.00006 1.91785 A20 1.89775 0.00000 0.00002 0.00002 0.00004 1.89779 A21 1.91469 0.00000 -0.00001 0.00000 -0.00001 1.91468 A22 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A23 1.86864 -0.00001 -0.00002 0.00001 -0.00002 1.86862 A24 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A25 1.90758 0.00001 0.00009 -0.00001 0.00009 1.90767 A26 1.92732 0.00000 -0.00006 0.00001 -0.00005 1.92727 A27 1.94336 0.00000 -0.00001 0.00000 -0.00002 1.94334 A28 1.92687 -0.00001 -0.00005 0.00000 -0.00005 1.92682 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91507 0.00001 0.00002 0.00001 0.00003 1.91509 A31 1.90281 0.00000 0.00002 0.00000 0.00002 1.90283 A32 1.88966 0.00000 0.00001 0.00001 0.00002 1.88968 A33 1.92177 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 -0.00001 -0.00001 1.92640 A35 1.92846 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89131 0.00000 -0.00001 0.00000 -0.00001 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 -0.00001 0.00000 -0.00001 2.14462 A41 2.15392 0.00000 0.00001 0.00000 0.00001 2.15393 A42 1.92601 0.00000 0.00001 -0.00001 0.00000 1.92602 A43 2.11056 0.00000 0.00003 0.00000 0.00003 2.11059 A44 2.24638 -0.00001 -0.00004 0.00001 -0.00003 2.24635 A45 1.99296 -0.00001 -0.00003 0.00001 -0.00002 1.99294 A46 2.08165 0.00001 0.00004 0.00000 0.00004 2.08169 A47 2.20852 0.00000 -0.00001 -0.00001 -0.00002 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10651 0.00000 0.00000 -0.00001 -0.00001 2.10650 A52 2.09975 0.00000 -0.00002 0.00000 -0.00002 2.09973 A53 2.07677 0.00000 0.00003 0.00001 0.00003 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00001 0.00000 0.00000 2.10001 A56 2.09473 0.00000 -0.00001 0.00000 -0.00001 2.09473 A57 2.09196 0.00000 0.00001 -0.00001 0.00000 2.09196 A58 2.09377 0.00000 -0.00001 0.00001 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 -0.00001 0.00001 0.00000 2.09458 A62 2.09985 0.00000 0.00001 -0.00001 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08470 0.00000 -0.00001 0.00000 -0.00001 2.08469 A65 2.09235 0.00000 0.00002 0.00000 0.00002 2.09237 A66 2.09868 -0.00001 -0.00002 0.00000 -0.00001 2.09867 A67 2.13996 0.00001 0.00001 0.00000 0.00001 2.13997 A68 2.04409 0.00000 0.00001 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00001 2.08828 A71 2.10173 0.00000 0.00000 -0.00001 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00001 0.00001 0.00002 2.07586 A74 2.13753 0.00000 -0.00001 -0.00001 -0.00001 2.13751 A75 2.06262 0.00000 0.00001 0.00001 0.00001 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11890 0.00000 -0.00001 -0.00001 -0.00001 2.11889 A80 2.08291 0.00000 0.00001 0.00001 0.00001 2.08292 A81 2.08420 0.00000 0.00001 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 -0.00001 0.00000 -0.00001 2.14759 A84 3.14097 -0.00001 -0.00016 0.00001 -0.00015 3.14083 A85 3.14286 -0.00001 -0.00009 -0.00002 -0.00012 3.14274 D1 0.00002 -0.00001 -0.00010 0.00001 -0.00009 -0.00007 D2 3.12841 -0.00001 -0.00015 -0.00004 -0.00019 3.12822 D3 0.00811 0.00001 0.00009 0.00000 0.00009 0.00820 D4 -3.11213 0.00000 0.00003 -0.00001 0.00002 -3.11211 D5 1.24448 0.00000 -0.00010 0.00003 -0.00007 1.24440 D6 -0.87045 0.00000 -0.00010 0.00004 -0.00006 -0.87051 D7 -2.97055 0.00001 0.00000 0.00002 0.00002 -2.97053 D8 0.00562 0.00000 0.00005 0.00000 0.00005 0.00567 D9 3.08513 0.00000 0.00008 -0.00004 0.00004 3.08517 D10 -0.00696 0.00000 -0.00005 0.00000 -0.00005 -0.00701 D11 3.14064 0.00000 0.00001 -0.00001 0.00000 3.14065 D12 -3.07967 0.00000 -0.00007 0.00004 -0.00003 -3.07970 D13 0.06794 0.00000 -0.00001 0.00004 0.00002 0.06796 D14 -1.59318 0.00000 -0.00005 0.00007 0.00002 -1.59316 D15 2.54816 0.00000 -0.00009 0.00007 -0.00002 2.54814 D16 0.50361 0.00000 -0.00010 0.00005 -0.00005 0.50356 D17 1.47275 0.00000 -0.00002 0.00002 0.00001 1.47275 D18 -0.66910 0.00000 -0.00006 0.00002 -0.00004 -0.66913 D19 -2.71365 0.00000 -0.00007 0.00000 -0.00007 -2.71372 D20 -0.00267 0.00000 -0.00004 0.00000 -0.00004 -0.00271 D21 3.13202 0.00000 -0.00001 -0.00001 -0.00002 3.13200 D22 -0.00130 0.00000 0.00001 0.00000 0.00001 -0.00130 D23 -3.13587 0.00000 -0.00001 0.00000 -0.00001 -3.13588 D24 0.00489 0.00000 0.00002 0.00000 0.00002 0.00492 D25 3.14019 0.00000 -0.00004 0.00001 -0.00003 3.14016 D26 -0.00817 0.00000 0.00007 -0.00001 0.00006 -0.00811 D27 -3.13648 0.00000 0.00013 0.00003 0.00016 -3.13632 D28 0.01482 0.00000 0.00000 0.00001 0.00001 0.01484 D29 -3.13718 0.00000 -0.00001 0.00003 0.00002 -3.13716 D30 0.94201 0.00000 -0.00026 -0.00001 -0.00028 0.94173 D31 3.06518 0.00000 -0.00027 -0.00002 -0.00030 3.06488 D32 -1.10189 0.00000 -0.00029 -0.00002 -0.00030 -1.10219 D33 3.06818 0.00000 -0.00024 -0.00003 -0.00026 3.06792 D34 -1.09184 0.00000 -0.00024 -0.00004 -0.00028 -1.09212 D35 1.02428 0.00000 -0.00026 -0.00003 -0.00029 1.02399 D36 -1.11971 0.00000 -0.00021 -0.00001 -0.00023 -1.11993 D37 1.00346 0.00000 -0.00022 -0.00003 -0.00025 1.00321 D38 3.11958 0.00000 -0.00023 -0.00002 -0.00025 3.11932 D39 -1.03731 0.00000 0.00014 -0.00001 0.00013 -1.03718 D40 1.09442 0.00001 0.00013 -0.00001 0.00011 1.09454 D41 -3.12584 0.00000 0.00012 -0.00001 0.00011 -3.12573 D42 3.13151 0.00000 0.00015 -0.00001 0.00015 3.13166 D43 -1.01994 0.00001 0.00014 0.00000 0.00013 -1.01980 D44 1.04298 0.00000 0.00013 0.00000 0.00013 1.04311 D45 1.02731 -0.00001 0.00007 0.00000 0.00007 1.02738 D46 -3.12414 0.00000 0.00006 0.00000 0.00006 -3.12409 D47 -1.06122 -0.00001 0.00005 0.00000 0.00005 -1.06117 D48 -0.03143 0.00000 0.00023 -0.00003 0.00020 -0.03123 D49 -3.13957 0.00000 0.00015 -0.00001 0.00014 -3.13943 D50 2.04134 0.00000 0.00025 -0.00003 0.00023 2.04157 D51 -1.06680 0.00000 0.00018 -0.00001 0.00017 -1.06663 D52 -2.13282 0.00000 0.00028 -0.00003 0.00025 -2.13257 D53 1.04222 0.00000 0.00021 -0.00001 0.00020 1.04242 D54 1.00492 0.00000 -0.00009 0.00002 -0.00006 1.00486 D55 3.10205 0.00000 -0.00009 0.00002 -0.00007 3.10198 D56 -1.08951 0.00000 -0.00010 0.00002 -0.00008 -1.08959 D57 -1.13362 0.00000 -0.00003 0.00002 -0.00001 -1.13363 D58 0.96351 0.00000 -0.00003 0.00002 -0.00001 0.96349 D59 3.05513 0.00000 -0.00004 0.00002 -0.00002 3.05511 D60 3.08279 0.00000 -0.00007 0.00002 -0.00006 3.08274 D61 -1.10326 0.00000 -0.00008 0.00001 -0.00007 -1.10333 D62 0.98836 0.00000 -0.00008 0.00001 -0.00008 0.98828 D63 2.36767 0.00000 0.00006 0.00000 0.00007 2.36774 D64 -0.78840 0.00000 0.00000 -0.00005 -0.00004 -0.78845 D65 -1.76722 0.00000 0.00003 0.00000 0.00003 -1.76719 D66 1.35989 0.00000 -0.00003 -0.00005 -0.00008 1.35981 D67 0.30767 0.00000 0.00007 0.00001 0.00008 0.30775 D68 -2.84840 0.00000 0.00002 -0.00005 -0.00003 -2.84843 D69 -0.01451 0.00000 -0.00007 -0.00001 -0.00008 -0.01459 D70 3.13838 0.00000 -0.00006 -0.00002 -0.00008 3.13830 D71 3.10361 0.00000 -0.00001 0.00001 0.00000 3.10361 D72 -0.02668 0.00000 0.00000 -0.00001 0.00000 -0.02669 D73 2.83219 0.00000 0.00001 -0.00005 -0.00004 2.83214 D74 -0.30779 0.00000 0.00004 -0.00002 0.00002 -0.30777 D75 -0.32122 0.00000 0.00000 -0.00004 -0.00004 -0.32126 D76 2.82198 0.00000 0.00003 0.00000 0.00003 2.82201 D77 3.13135 0.00000 -0.00001 0.00002 0.00000 3.13135 D78 -0.02957 0.00000 0.00002 0.00002 0.00003 -0.02954 D79 -0.01184 0.00000 -0.00005 -0.00002 -0.00006 -0.01191 D80 3.11042 0.00000 -0.00002 -0.00001 -0.00003 3.11039 D81 -3.13494 0.00000 -0.00002 -0.00002 -0.00005 -3.13498 D82 0.00069 0.00000 0.00006 0.00000 0.00006 0.00076 D83 0.00824 0.00000 0.00001 0.00001 0.00002 0.00825 D84 -3.13932 0.00000 0.00010 0.00003 0.00013 -3.13919 D85 0.00722 0.00000 0.00005 0.00001 0.00006 0.00728 D86 3.13896 0.00000 0.00004 0.00002 0.00006 3.13902 D87 -3.11529 0.00000 0.00002 0.00001 0.00003 -3.11526 D88 0.01645 0.00000 0.00001 0.00001 0.00003 0.01648 D89 3.13893 0.00000 -0.00003 0.00002 -0.00001 3.13891 D90 0.00110 0.00000 -0.00001 0.00000 0.00000 0.00109 D91 0.00715 0.00000 -0.00003 0.00001 -0.00001 0.00714 D92 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14072 0.00000 -0.00001 -0.00003 -0.00003 3.14068 D94 0.00189 0.00000 -0.00003 -0.00003 -0.00006 0.00183 D95 -0.00464 0.00000 -0.00003 -0.00001 -0.00004 -0.00469 D96 3.13972 0.00000 -0.00006 -0.00001 -0.00007 3.13965 D97 -0.00009 0.00000 0.00003 0.00001 0.00004 -0.00005 D98 -3.13569 0.00000 -0.00006 -0.00002 -0.00008 -3.13576 D99 3.13873 0.00000 0.00006 0.00001 0.00006 3.13879 D100 0.00313 0.00000 -0.00003 -0.00002 -0.00005 0.00308 D101 -3.10857 0.00000 -0.00010 0.00002 -0.00008 -3.10865 D102 0.02615 0.00000 -0.00011 0.00003 -0.00008 0.02608 D103 0.00137 0.00000 -0.00003 0.00000 -0.00003 0.00134 D104 3.13609 0.00000 -0.00004 0.00001 -0.00002 3.13606 D105 -0.02362 0.00000 0.00006 -0.00002 0.00004 -0.02358 D106 3.10724 0.00000 0.00007 -0.00003 0.00004 3.10729 D107 -3.13275 0.00000 -0.00001 0.00000 -0.00001 -3.13276 D108 -0.00188 0.00000 0.00000 -0.00001 -0.00001 -0.00189 D109 3.13981 0.00000 -0.00003 0.00002 -0.00001 3.13980 D110 0.00005 0.00000 0.00003 0.00001 0.00004 0.00009 D111 0.00514 0.00000 -0.00002 0.00001 -0.00001 0.00513 D112 -3.13462 0.00000 0.00004 0.00000 0.00004 -3.13458 D113 -3.14079 0.00000 0.00006 -0.00003 0.00003 -3.14076 D114 -0.00012 0.00000 0.00001 -0.00002 0.00000 -0.00012 D115 -0.00104 0.00000 0.00000 -0.00002 -0.00002 -0.00106 D116 3.13964 0.00000 -0.00005 -0.00001 -0.00006 3.13958 D117 0.00055 0.00000 -0.00003 0.00001 -0.00002 0.00054 D118 3.14126 0.00000 -0.00005 0.00001 -0.00004 3.14121 D119 -3.14011 0.00000 0.00002 0.00000 0.00002 -3.14009 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13198 0.00000 0.00004 0.00000 0.00004 3.13202 D122 0.00093 0.00000 0.00003 0.00000 0.00003 0.00096 D123 -0.00874 0.00000 0.00006 0.00000 0.00006 -0.00868 D124 -3.13980 0.00000 0.00005 0.00001 0.00006 -3.13974 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001903 0.000006 NO RMS Displacement 0.000354 0.000004 NO Predicted change in Energy=-1.491398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991714 7.926063 6.672920 2 9 0 -2.016741 10.808349 2.836394 3 9 0 2.401862 9.484283 -0.008818 4 8 0 1.073570 8.395225 4.460010 5 7 0 1.118759 11.162797 5.088425 6 7 0 2.141121 10.899781 5.933352 7 7 0 2.716556 12.529712 4.474634 8 7 0 -0.509341 7.358210 6.484875 9 7 0 3.786610 4.284640 11.984524 10 6 0 3.070434 11.743974 5.526067 11 6 0 1.482642 12.129677 4.227252 12 6 0 -0.105892 10.394628 5.141447 13 6 0 -0.065406 9.168584 4.188093 14 6 0 -1.363874 8.315540 4.368367 15 6 0 -1.368236 7.099369 3.431029 16 6 0 -1.496610 7.856844 5.797038 17 6 0 -2.208013 7.237038 8.038271 18 6 0 -0.889370 7.009102 7.764293 19 6 0 2.996864 4.747899 11.272876 20 6 0 0.111147 6.432778 8.681762 21 6 0 -0.107149 6.404033 10.064342 22 6 0 0.833363 5.849563 10.917495 23 6 0 2.017845 5.320512 10.392518 24 6 0 2.251768 5.352445 9.013694 25 6 0 1.302012 5.905715 8.169099 26 6 0 0.056830 9.654383 2.746421 27 6 0 1.182336 9.332453 1.990227 28 6 0 1.304665 9.809492 0.695277 29 6 0 0.340827 10.608737 0.103099 30 6 0 -0.787663 10.936403 0.846291 31 6 0 -0.908131 10.458240 2.139688 32 1 0 4.035962 11.799351 6.008334 33 1 0 0.825628 12.505631 3.456196 34 1 0 0.919332 7.960316 5.317142 35 1 0 -2.220467 8.950620 4.131614 36 1 0 -2.756207 7.023565 8.943657 37 1 0 -1.010033 6.833129 10.484856 38 1 0 0.659224 5.832642 11.987187 39 1 0 3.170967 4.943521 8.610108 40 1 0 1.477333 5.927308 7.100022 41 1 0 1.958742 8.715642 2.422274 42 1 0 0.471845 10.964744 -0.911464 43 1 0 -1.573611 11.558335 0.434820 44 1 0 -0.944886 11.045784 4.893631 45 1 0 -0.215955 10.058830 6.173018 46 1 0 -0.485630 6.482538 3.612230 47 1 0 -2.261833 6.493545 3.598166 48 1 0 -1.360845 7.421037 2.387206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896640 0.000000 3 F 8.727218 5.419635 0.000000 4 O 4.652270 4.243739 4.787571 0.000000 5 N 5.466540 3.876679 5.517758 2.838381 0.000000 6 N 5.977956 5.185299 6.114001 3.095675 1.352148 7 N 7.655743 5.296322 5.429090 4.449000 2.190468 8 N 2.553427 5.242817 7.427203 2.771477 4.367570 9 N 9.349801 12.646183 13.145116 8.993098 10.098646 10 C 7.255436 5.830016 6.015658 4.042037 2.082866 11 C 6.608443 3.990749 5.078126 3.763994 1.344949 12 C 4.094776 3.022545 5.800240 2.419318 1.446605 13 C 4.035034 2.885070 4.878642 1.403315 2.487917 14 C 2.848248 2.997878 5.891221 2.440468 3.845624 15 C 3.718731 3.811913 5.633295 2.949655 5.044160 16 C 1.734155 4.212758 7.180154 2.946748 4.274531 17 C 1.718466 6.312715 9.542364 4.991407 5.931323 18 C 2.540032 6.323720 8.796590 4.085677 5.333483 19 C 8.192886 11.534276 12.250061 7.963491 9.106351 20 C 3.986614 7.605383 9.491324 4.754013 6.024983 21 C 4.705213 8.676853 10.828279 6.063619 6.993457 22 C 6.079431 9.900346 11.621347 6.945301 7.892399 23 C 6.761655 10.172967 11.210364 6.748345 7.941917 24 C 6.292601 9.281492 9.924734 5.602026 7.102931 25 C 4.975584 7.967916 8.994118 4.472939 6.095986 26 C 5.262899 2.374749 3.622078 2.357038 2.981274 27 C 6.428704 3.623308 2.346589 2.643871 3.599032 28 C 7.598578 4.076007 1.343635 4.028247 4.600625 29 C 7.839970 3.615090 2.350487 4.941581 5.075987 30 C 6.918786 2.342551 3.607344 4.793823 4.656329 31 C 5.594947 1.355357 4.064570 3.683350 3.646880 32 H 8.051848 6.904962 6.651011 4.770864 3.124340 33 H 6.774353 3.368083 4.859977 4.238462 2.133847 34 H 4.139515 4.783924 5.734652 0.973453 3.216826 35 H 2.846538 2.273820 6.228475 3.356634 4.118209 36 H 2.454834 7.222885 10.621094 6.054068 6.856488 37 H 4.433104 8.678410 11.348429 6.563559 7.238732 38 H 6.778878 10.754323 12.659992 7.962217 8.730100 39 H 7.115257 9.728530 9.772202 5.791083 7.435940 40 H 4.914246 7.362856 8.002652 3.636386 5.620093 41 H 6.572552 4.511694 2.587929 2.244674 3.715171 42 H 8.874272 4.501551 2.594514 5.984751 6.037913 43 H 7.356514 2.554681 4.505874 5.763244 5.390858 44 H 4.133767 2.331839 6.137836 3.359711 2.076119 45 H 3.536020 3.864928 6.737816 2.713826 2.043660 46 H 4.210943 4.653908 5.519065 2.609254 5.163143 47 H 3.469719 4.388383 6.610968 3.934981 5.954090 48 H 4.613256 3.479347 4.914864 3.342445 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457786 6.418093 0.000000 9 N 9.115065 11.203779 7.625495 0.000000 10 C 1.319911 1.359457 5.741866 9.892737 0.000000 11 C 2.203865 1.320519 5.641964 11.270677 2.087288 12 C 2.435439 3.601310 3.344758 9.965502 3.472422 13 C 3.303292 4.372483 2.957995 9.973729 4.272739 14 C 4.627361 5.866895 2.475139 10.038999 5.723418 15 C 5.746333 6.874829 3.182872 10.375810 6.757465 16 C 4.744590 6.429247 1.302480 8.885834 6.003423 17 C 6.063113 8.059981 2.305040 7.760482 7.381440 18 C 5.260571 7.368969 1.379569 6.862786 6.565723 19 C 8.190755 10.336889 6.483221 1.159634 9.054076 20 C 5.623936 7.852431 2.463279 5.388114 6.850152 21 C 6.506270 8.760256 3.726231 4.831178 7.694670 22 C 7.215027 9.470020 4.871036 3.508448 8.295545 23 C 7.143360 9.353187 5.080213 2.595389 8.127186 24 C 6.346155 8.504837 4.247557 3.510240 7.327032 25 C 5.535645 7.715397 2.868337 4.833072 6.648173 26 C 4.006472 4.281166 4.423686 11.317595 4.601590 27 C 4.350175 4.329963 5.192424 11.495592 4.677875 28 C 5.415332 4.865858 6.543611 12.811368 5.495152 29 C 6.108815 5.333344 7.212196 13.893736 6.176415 30 C 5.870035 5.289902 6.683903 13.756096 6.118610 31 C 4.887207 4.783443 5.352558 12.532946 5.380488 32 H 2.098873 2.150928 6.372645 9.604577 1.080691 33 H 3.231962 2.147884 6.119721 12.210016 3.147005 34 H 3.242366 4.981889 1.940937 8.135469 4.357402 35 H 5.105775 6.107517 3.316860 10.932729 6.143367 36 H 6.933312 8.957732 3.347537 7.717321 8.240870 37 H 6.869033 9.080820 4.065249 5.634855 8.084318 38 H 8.032486 10.272381 5.828236 3.489536 9.083163 39 H 6.610797 8.652105 4.887945 3.492825 7.467769 40 H 5.150458 7.212495 2.524433 5.647077 6.232889 41 H 4.139008 4.396998 4.943560 10.696332 4.476625 42 H 7.045723 6.041350 8.287077 14.896912 6.985819 43 H 6.668342 5.972370 7.441564 14.664047 6.893650 44 H 3.259721 3.972879 4.039797 10.880298 4.124347 45 H 2.514049 4.193970 2.734352 9.117862 3.749481 46 H 5.639102 6.896815 3.003240 9.652881 6.632577 47 H 6.652369 7.873238 3.485967 10.573265 7.727670 48 H 6.077876 6.861568 4.185677 11.333217 6.940927 11 12 13 14 15 11 C 0.000000 12 C 2.523804 0.000000 13 C 3.341566 1.553610 0.000000 14 C 4.761325 2.550055 1.564034 0.000000 15 C 5.836564 3.921450 2.559719 1.535478 0.000000 16 C 5.440338 2.967195 2.521450 1.506360 2.487619 17 C 7.216836 4.772932 4.810977 3.917133 4.685174 18 C 6.660135 4.353728 4.258108 3.669366 4.360578 19 C 10.316217 8.894215 8.894611 8.911585 9.277827 20 C 7.360592 5.317630 5.263921 4.932125 5.495736 21 C 8.329589 6.337172 6.494211 6.138188 6.787833 22 C 9.198954 7.409626 7.557019 7.334846 7.902925 23 C 9.201178 7.604647 7.592265 7.529715 7.943060 24 C 8.332614 6.780595 6.574088 6.590285 6.879122 25 C 7.369430 5.594570 5.325839 5.230657 5.568155 26 C 3.217590 2.512089 1.526225 2.538033 3.004596 27 C 3.594291 3.566221 2.532653 3.629442 3.683476 28 C 4.229632 4.701115 3.806261 4.779601 4.687591 29 C 4.541546 5.062643 4.350431 5.133934 5.129491 30 C 4.243711 4.382545 3.848959 4.427862 4.662700 31 C 3.587119 3.107763 2.563077 3.125041 3.627847 32 H 3.130625 4.458665 5.201484 6.632093 7.611681 33 H 1.080525 2.857295 3.530651 4.814856 5.834496 34 H 4.346119 2.647230 1.924675 2.497877 3.087332 35 H 4.881451 2.752517 2.166791 1.092305 2.155051 36 H 8.141542 5.731059 5.870000 4.953895 5.685181 37 H 8.568807 6.484888 6.782027 6.303505 7.067932 38 H 10.027326 8.262038 8.513487 8.264631 8.883863 39 H 8.584912 7.244583 6.919500 7.065951 7.216294 40 H 6.835366 5.128310 4.622256 4.608476 4.788789 41 H 3.891047 3.804682 2.724050 3.871323 3.833890 42 H 5.365182 6.107090 5.433260 6.185852 6.097891 43 H 4.904044 5.065644 4.698154 5.102205 5.376041 44 H 2.740763 1.090563 2.189783 2.811705 4.229967 45 H 3.310535 1.090419 2.180625 2.759265 4.195791 46 H 6.011866 4.217482 2.779038 2.168629 1.091928 47 H 6.795795 4.716805 3.511145 2.172374 1.092462 48 H 5.800214 4.242993 2.824053 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614320 5.703157 0.000000 20 C 3.596453 2.537601 1.474765 4.228481 0.000000 21 C 4.717112 3.035209 2.503638 3.719977 1.400003 22 C 5.973025 4.411914 3.775582 2.453710 2.420793 23 C 6.316867 5.203213 4.267412 1.435755 2.792726 24 C 5.537980 4.938905 3.764606 2.454495 2.420652 25 C 4.155222 3.756304 2.486662 3.721087 1.399563 26 C 3.866599 6.243137 5.750813 10.267318 6.753515 27 C 4.883235 7.243209 6.559708 10.510862 7.371038 28 C 6.139051 8.536744 7.913720 11.847737 8.752749 29 C 6.585593 8.990657 8.553634 12.890612 9.543838 30 C 5.873346 8.211412 7.955677 12.701728 9.082131 31 C 4.526564 6.845373 6.597961 11.457404 7.748678 32 H 6.796864 7.995159 7.091458 8.861044 7.165995 33 H 5.699434 7.612915 7.191158 11.224846 8.043417 34 H 2.465316 4.208083 3.188222 7.078596 3.782486 35 H 2.119895 4.265969 4.328703 9.791886 5.699105 36 H 3.490294 1.079727 2.208210 6.610729 2.939276 37 H 4.822902 2.753920 2.728917 4.585235 2.160665 38 H 6.860244 5.078121 4.649197 2.674222 3.403878 39 H 6.179570 5.875427 4.633397 2.675615 3.403751 40 H 3.776932 4.022124 2.685669 4.594855 2.150317 41 H 4.905714 7.147555 6.289769 9.754683 6.914207 42 H 7.651004 10.058588 9.631655 13.909818 10.615969 43 H 6.516160 8.768611 8.653605 13.591715 9.855038 44 H 3.360042 5.098117 4.953643 9.792625 6.061762 45 H 2.574914 3.925555 3.505209 8.033477 4.421430 46 H 2.772036 4.808920 4.204748 8.591987 5.104779 47 H 2.697998 4.502246 4.416568 9.465852 5.610497 48 H 3.440249 5.717174 5.413413 10.251362 6.539484 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788222 2.425583 1.398891 0.000000 25 C 2.413711 2.788631 2.408002 1.386176 0.000000 26 C 8.008972 9.046884 9.005044 7.912214 6.708832 27 C 8.685030 9.588974 9.348382 8.143294 7.066493 28 C 10.068254 10.972553 10.709625 9.484637 8.431934 29 C 10.821580 11.825544 11.689733 10.520409 9.386302 30 C 10.294559 11.398808 11.425391 10.350130 9.126779 31 C 8.937467 10.065913 10.152182 9.127216 7.871723 32 H 7.919976 8.352035 8.078937 7.333358 6.846775 33 H 9.042520 9.998715 10.057827 9.169936 8.123872 34 H 5.100155 5.985534 5.825353 4.716023 3.535744 35 H 6.793268 8.061676 8.386889 7.535413 6.162840 36 H 2.942323 4.261377 5.271732 5.279901 4.280032 37 H 1.084507 2.133703 3.385939 3.872478 3.401232 38 H 2.147358 1.083905 2.156640 3.407116 3.872507 39 H 3.872200 3.407248 2.156107 1.083987 2.147859 40 H 3.394855 3.872188 3.391295 2.142978 1.083572 41 H 8.246978 9.036020 8.663440 7.405658 6.430629 42 H 11.899733 12.892636 12.729002 11.540138 10.427828 43 H 11.020210 12.176620 12.286771 11.258049 10.002019 44 H 6.998850 8.151676 8.473150 7.720597 6.495964 45 H 5.339643 6.428769 6.726493 6.025708 4.851487 46 H 6.463680 7.450322 7.320519 6.160055 4.928839 47 H 6.816312 7.972925 8.115102 7.141614 5.825802 48 H 7.845028 8.947061 8.939394 7.825624 6.543493 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405897 1.385434 0.000000 29 C 2.824641 2.428640 1.385082 0.000000 30 C 2.442793 2.786062 2.381295 1.390391 0.000000 31 C 1.394798 2.379031 2.720967 2.393792 1.384207 32 H 5.574447 5.511257 6.296674 7.067064 7.117494 33 H 3.037178 3.513597 3.888613 3.882847 3.446272 34 H 3.197246 3.608365 4.992952 5.876653 5.635551 35 H 2.756832 4.038614 4.997262 5.053564 4.097512 36 H 7.296583 8.318250 9.606657 10.029983 9.206129 37 H 8.305483 9.122051 10.490587 11.129282 10.477988 38 H 10.018001 10.604788 11.989127 12.811870 12.339426 39 H 8.140817 8.187808 9.476566 10.605356 10.576495 40 H 5.904470 6.147523 7.491457 8.494961 8.326488 41 H 2.145594 1.081631 2.146356 3.402945 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162606 43 H 3.409819 3.868990 3.377982 2.162602 1.083431 44 H 2.747717 3.986269 4.920882 4.979285 4.051870 45 H 3.461150 4.469740 5.690351 6.120157 5.428720 46 H 3.332340 3.678997 4.773091 5.479284 5.251529 47 H 4.011554 4.744172 5.669407 5.993675 5.430008 48 H 2.669583 3.206068 3.958824 4.274841 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419428 0.000000 33 H 2.988465 4.161548 0.000000 34 H 4.435703 4.992927 4.912412 0.000000 35 H 2.821863 7.126026 4.730009 3.499217 0.000000 36 H 7.842600 8.806691 8.543701 5.247733 5.211173 37 H 9.099101 8.376436 9.216778 5.630121 6.805336 38 H 10.992088 9.096739 10.832095 7.006008 8.928854 39 H 9.429608 7.383756 9.447165 5.001453 8.073495 40 H 7.129145 6.497635 7.548280 2.761005 5.623664 41 H 3.366818 5.165649 4.088637 3.167199 4.521376 42 H 3.386799 7.828353 4.644992 6.929818 6.061178 43 H 2.135332 7.911350 3.972711 6.557253 4.569997 44 H 2.816161 5.159387 2.707784 3.629709 2.568558 45 H 4.111738 4.597317 3.801691 2.534790 3.068148 46 H 4.260645 7.379337 6.166149 2.657908 3.061184 47 H 4.436043 8.580368 6.760011 3.902065 2.514657 48 H 3.080717 7.836308 5.637065 3.751607 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336810 0.000000 38 H 4.727213 2.458535 0.000000 39 H 6.290408 4.956416 4.301633 0.000000 40 H 4.745907 4.297046 4.956071 2.473174 0.000000 41 H 8.223279 8.795607 10.074125 7.347631 5.466982 42 H 11.093991 12.212384 13.883400 11.584504 9.516863 43 H 9.714060 11.119730 13.085346 11.536989 9.243465 44 H 5.988475 7.000892 8.948103 8.245609 6.077344 45 H 4.831373 5.443129 7.240937 6.601290 4.560267 46 H 5.819996 6.901514 8.477792 6.381071 4.040570 47 H 5.394405 7.007768 8.907583 7.552314 5.154123 48 H 6.715063 8.126539 9.937973 8.087021 5.700624 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519667 0.000000 44 H 4.468582 5.976021 4.531997 0.000000 45 H 4.538891 7.175210 6.084296 1.772639 0.000000 46 H 3.518197 6.439778 6.086324 4.761945 4.406838 47 H 4.912605 6.913854 6.011031 4.912786 4.850437 48 H 3.563270 5.176663 4.579772 4.426509 4.754061 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322671 0.0729764 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5484915803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5060383904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000333 -0.000061 0.000124 Rot= 1.000000 0.000004 -0.000005 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 8.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1638 135. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3667 3666. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000739 0.000002281 0.000001293 2 9 0.000000340 0.000001151 0.000000595 3 9 0.000000343 -0.000000282 -0.000001445 4 8 0.000001122 0.000000908 -0.000002459 5 7 0.000001791 0.000000340 -0.000000976 6 7 0.000001226 -0.000000763 -0.000000422 7 7 0.000002147 0.000000111 -0.000001039 8 7 -0.000001833 0.000001342 0.000000379 9 7 -0.000000724 -0.000002392 -0.000001583 10 6 0.000000454 -0.000001774 0.000001883 11 6 -0.000001813 -0.000003117 0.000002400 12 6 0.000002905 -0.000000074 -0.000001262 13 6 -0.000001176 0.000002565 0.000000699 14 6 0.000000414 0.000000632 0.000000031 15 6 -0.000001291 0.000000713 0.000000999 16 6 0.000000019 -0.000002146 0.000000744 17 6 0.000000391 0.000000266 -0.000001304 18 6 0.000001068 0.000000346 -0.000000092 19 6 0.000000814 -0.000002885 -0.000001626 20 6 -0.000000202 0.000000017 0.000000387 21 6 0.000000739 -0.000001430 -0.000002025 22 6 -0.000000152 -0.000000827 -0.000001085 23 6 -0.000000596 -0.000001563 -0.000000068 24 6 -0.000001215 -0.000001281 -0.000002371 25 6 0.000000058 -0.000000638 -0.000000160 26 6 0.000000396 0.000000455 0.000001020 27 6 -0.000000957 0.000000231 0.000000647 28 6 -0.000002670 0.000001153 0.000002265 29 6 0.000000177 0.000001093 -0.000000464 30 6 0.000000302 0.000001371 0.000000244 31 6 0.000000569 0.000001226 0.000002556 32 1 0.000002275 -0.000001661 -0.000000191 33 1 0.000001635 0.000000402 0.000000447 34 1 0.000000020 -0.000001191 0.000000509 35 1 -0.000000733 0.000001292 0.000000848 36 1 0.000000188 0.000000494 0.000000647 37 1 0.000000512 -0.000000422 0.000000343 38 1 0.000000450 -0.000001379 -0.000000670 39 1 -0.000000833 -0.000002009 -0.000001313 40 1 -0.000000863 -0.000001203 -0.000000549 41 1 -0.000000746 -0.000000101 -0.000000072 42 1 -0.000000529 0.000001238 0.000000451 43 1 -0.000000317 0.000001785 0.000001070 44 1 0.000000501 0.000000880 0.000000840 45 1 0.000001171 0.000001087 0.000000295 46 1 -0.000001968 0.000001305 -0.000000438 47 1 -0.000001505 0.000001108 0.000000091 48 1 -0.000001165 0.000001348 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003013 RMS 0.000000580 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= -1.46D-08 DEPred=-1.49D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.17D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00224 0.00303 0.00459 0.00502 Eigenvalues --- 0.00720 0.00853 0.00915 0.01221 0.01571 Eigenvalues --- 0.01610 0.01720 0.01774 0.01823 0.01934 Eigenvalues --- 0.01941 0.02063 0.02098 0.02118 0.02151 Eigenvalues --- 0.02191 0.02201 0.02222 0.02286 0.02302 Eigenvalues --- 0.02422 0.02436 0.02622 0.02713 0.02856 Eigenvalues --- 0.02907 0.03267 0.03924 0.04295 0.04472 Eigenvalues --- 0.04704 0.04930 0.05218 0.05359 0.05417 Eigenvalues --- 0.05547 0.05777 0.06006 0.06268 0.06852 Eigenvalues --- 0.07608 0.08093 0.08352 0.08922 0.11288 Eigenvalues --- 0.12084 0.12660 0.12937 0.13615 0.13921 Eigenvalues --- 0.14482 0.14633 0.14960 0.15355 0.15473 Eigenvalues --- 0.15744 0.15811 0.15907 0.15996 0.16569 Eigenvalues --- 0.17767 0.17820 0.18871 0.19356 0.19904 Eigenvalues --- 0.20637 0.21419 0.21855 0.21929 0.22263 Eigenvalues --- 0.22470 0.22884 0.23208 0.23502 0.23856 Eigenvalues --- 0.24631 0.25040 0.25469 0.26773 0.26892 Eigenvalues --- 0.27564 0.28286 0.28616 0.29551 0.30499 Eigenvalues --- 0.31103 0.32832 0.32862 0.33471 0.33861 Eigenvalues --- 0.34077 0.34323 0.34602 0.34837 0.34971 Eigenvalues --- 0.35163 0.35232 0.35474 0.35535 0.35663 Eigenvalues --- 0.35806 0.35899 0.36064 0.36229 0.36432 Eigenvalues --- 0.36609 0.37937 0.38446 0.39185 0.40417 Eigenvalues --- 0.41296 0.42459 0.43028 0.44057 0.44218 Eigenvalues --- 0.44760 0.45791 0.45873 0.46640 0.47255 Eigenvalues --- 0.47768 0.48552 0.48702 0.50134 0.50256 Eigenvalues --- 0.51531 0.51979 0.52568 0.55224 0.59200 Eigenvalues --- 0.60752 0.63888 1.25414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-1.73468036D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.72851 0.02111 0.00953 0.18115 0.05969 Iteration 1 RMS(Cart)= 0.00005483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54159 0.00000 0.00000 0.00000 -0.00001 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 0.00000 -0.00001 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 -0.00001 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 -0.00001 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85840 0.00000 0.00000 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89779 0.00000 0.00000 0.00000 -0.00001 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 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0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 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-3.13943 D50 2.04157 0.00000 0.00000 -0.00001 -0.00001 2.04156 D51 -1.06663 0.00000 0.00000 -0.00001 -0.00001 -1.06663 D52 -2.13257 0.00000 0.00000 -0.00001 0.00000 -2.13258 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04241 D54 1.00486 0.00000 -0.00001 -0.00001 -0.00001 1.00485 D55 3.10198 0.00000 -0.00001 -0.00001 -0.00001 3.10197 D56 -1.08959 0.00000 -0.00001 0.00000 -0.00001 -1.08960 D57 -1.13363 0.00000 -0.00001 -0.00001 -0.00002 -1.13364 D58 0.96349 0.00000 -0.00001 -0.00001 -0.00002 0.96348 D59 3.05511 0.00000 -0.00001 -0.00001 -0.00001 3.05509 D60 3.08274 0.00000 -0.00001 0.00000 -0.00001 3.08273 D61 -1.10333 0.00000 0.00000 0.00000 -0.00001 -1.10334 D62 0.98828 0.00000 0.00000 0.00000 -0.00001 0.98828 D63 2.36774 0.00000 0.00001 0.00002 0.00003 2.36777 D64 -0.78845 0.00000 0.00002 0.00003 0.00005 -0.78840 D65 -1.76719 0.00000 0.00001 0.00003 0.00004 -1.76715 D66 1.35981 0.00000 0.00002 0.00004 0.00006 1.35987 D67 0.30775 0.00000 0.00001 0.00003 0.00003 0.30778 D68 -2.84843 0.00000 0.00002 0.00003 0.00005 -2.84838 D69 -0.01459 0.00000 0.00000 -0.00001 -0.00001 -0.01459 D70 3.13830 0.00000 0.00001 -0.00002 -0.00001 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02669 0.00000 0.00000 0.00000 0.00000 -0.02669 D73 2.83214 0.00000 0.00001 -0.00002 -0.00002 2.83213 D74 -0.30777 0.00000 0.00000 -0.00002 -0.00002 -0.30779 D75 -0.32126 0.00000 0.00000 -0.00001 -0.00001 -0.32127 D76 2.82201 0.00000 -0.00001 -0.00001 -0.00002 2.82199 D77 3.13135 0.00000 -0.00001 0.00001 0.00000 3.13136 D78 -0.02954 0.00000 -0.00001 0.00000 0.00000 -0.02954 D79 -0.01191 0.00000 0.00001 0.00000 0.00001 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13498 0.00000 0.00001 0.00000 0.00000 -3.13498 D82 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13919 0.00000 -0.00001 0.00000 -0.00001 -3.13921 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00001 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 -0.00001 -0.00001 -3.13068 D93 3.14068 0.00000 0.00001 0.00000 0.00001 3.14069 D94 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D95 -0.00469 0.00000 0.00000 0.00000 0.00001 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00001 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 -0.00001 3.13878 D100 0.00308 0.00000 0.00001 0.00000 0.00001 0.00308 D101 -3.10865 0.00000 -0.00001 0.00001 0.00000 -3.10865 D102 0.02608 0.00000 -0.00001 0.00001 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00001 0.00000 3.13607 D105 -0.02358 0.00000 0.00001 -0.00002 -0.00001 -0.02360 D106 3.10729 0.00000 0.00001 -0.00001 0.00000 3.10728 D107 -3.13276 0.00000 0.00000 -0.00002 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 0.00000 -0.00189 D109 3.13980 0.00000 -0.00001 0.00001 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00001 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00001 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00001 -0.00002 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00012 D115 -0.00106 0.00000 0.00001 -0.00001 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00001 0.00000 0.00054 D118 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.603543D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991745 7.926005 6.672906 2 9 0 -2.016748 10.808352 2.836385 3 9 0 2.401864 9.484269 -0.008805 4 8 0 1.073546 8.395199 4.459990 5 7 0 1.118779 11.162744 5.088447 6 7 0 2.141097 10.899732 5.933428 7 7 0 2.716614 12.529637 4.474713 8 7 0 -0.509359 7.358214 6.484858 9 7 0 3.786665 4.284772 11.984530 10 6 0 3.070436 11.743911 5.526175 11 6 0 1.482706 12.129608 4.227282 12 6 0 -0.105894 10.394612 5.141441 13 6 0 -0.065429 9.168572 4.188088 14 6 0 -1.363908 8.315541 4.368358 15 6 0 -1.368306 7.099386 3.430999 16 6 0 -1.496638 7.856822 5.797023 17 6 0 -2.208026 7.236987 8.038249 18 6 0 -0.889376 7.009089 7.764274 19 6 0 2.996913 4.747998 11.272866 20 6 0 0.111157 6.432793 8.681741 21 6 0 -0.107134 6.404053 10.064320 22 6 0 0.833392 5.849612 10.917476 23 6 0 2.017881 5.320578 10.392502 24 6 0 2.251795 5.352498 9.013675 25 6 0 1.302029 5.905745 8.169080 26 6 0 0.056817 9.654379 2.746421 27 6 0 1.182325 9.332443 1.990234 28 6 0 1.304666 9.809491 0.695289 29 6 0 0.340843 10.608752 0.103108 30 6 0 -0.787648 10.936422 0.846296 31 6 0 -0.908131 10.458250 2.139689 32 1 0 4.035944 11.799285 6.008484 33 1 0 0.825735 12.505556 3.456186 34 1 0 0.919310 7.960286 5.317122 35 1 0 -2.220495 8.950638 4.131628 36 1 0 -2.756213 7.023496 8.943636 37 1 0 -1.010025 6.833135 10.484836 38 1 0 0.659255 5.832699 11.987168 39 1 0 3.170997 4.943581 8.610089 40 1 0 1.477342 5.927322 7.100002 41 1 0 1.958719 8.715619 2.422282 42 1 0 0.471872 10.964765 -0.911451 43 1 0 -1.573592 11.558360 0.434825 44 1 0 -0.944867 11.045793 4.893611 45 1 0 -0.215986 10.058826 6.173012 46 1 0 -0.485702 6.482545 3.612168 47 1 0 -2.261904 6.493566 3.598144 48 1 0 -1.360934 7.421070 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727225 5.419634 0.000000 4 O 4.652282 4.243738 4.787549 0.000000 5 N 5.466571 3.876713 5.517750 2.838363 0.000000 6 N 5.977955 5.185336 6.114055 3.095702 1.352148 7 N 7.655772 5.296382 5.429113 4.448985 2.190467 8 N 2.553427 5.242808 7.427179 2.771465 4.367522 9 N 9.349800 12.646156 13.145057 8.993071 10.098518 10 C 7.255442 5.830067 6.015728 4.042053 2.082865 11 C 6.608485 3.990801 5.078100 3.763958 1.344945 12 C 4.094819 3.022553 5.800225 2.419319 1.446603 13 C 4.035049 2.885070 4.878638 1.403317 2.487914 14 C 2.848251 2.997874 5.891224 2.440475 3.845624 15 C 3.718711 3.811886 5.633302 2.949677 5.044165 16 C 1.734157 4.212769 7.180149 2.946753 4.274529 17 C 1.718466 6.312736 9.542350 4.991404 5.931318 18 C 2.540034 6.323722 8.796563 4.085665 5.333440 19 C 8.192886 11.534249 12.249998 7.963460 9.106228 20 C 3.986615 7.605372 9.491282 4.753989 6.024906 21 C 4.705210 8.676838 10.828234 6.063595 6.993376 22 C 6.079428 9.900324 11.621293 6.945272 7.892299 23 C 6.761656 10.172944 11.210305 6.748315 7.941806 24 C 6.292603 9.281472 9.924676 5.601995 7.102823 25 C 4.975588 7.967903 8.994068 4.472911 6.095893 26 C 5.262916 2.374747 3.622078 2.357029 2.981277 27 C 6.428712 3.623306 2.346590 2.643852 3.599023 28 C 7.598590 4.076004 1.343637 4.028226 4.600617 29 C 7.839995 3.615090 2.350488 4.941567 5.075992 30 C 6.918818 2.342551 3.607344 4.793813 4.656343 31 C 5.594977 1.355356 4.064570 3.683343 3.646896 32 H 8.051843 6.905016 6.651112 4.770895 3.124341 33 H 6.774418 3.368140 4.859889 4.238404 2.133845 34 H 4.139526 4.783929 5.734631 0.973455 3.216802 35 H 2.846541 2.273822 6.228495 3.356641 4.118211 36 H 2.454835 7.222912 10.621081 6.054065 6.856487 37 H 4.433101 8.678401 11.348392 6.563542 7.238669 38 H 6.778872 10.754299 12.659937 7.962189 8.729999 39 H 7.115260 9.728510 9.772141 5.791053 7.435828 40 H 4.914253 7.362850 8.002609 3.636363 5.620015 41 H 6.572548 4.511691 2.587930 2.244650 3.715152 42 H 8.874299 4.501552 2.594515 5.984735 6.037919 43 H 7.356550 2.554680 4.505875 5.763235 5.390879 44 H 4.133845 2.331842 6.137805 3.359712 2.076120 45 H 3.536051 3.864921 6.737812 2.713852 2.043652 46 H 4.210931 4.653875 5.519042 2.609272 5.163141 47 H 3.469685 4.388366 6.610984 3.934999 5.954095 48 H 4.613236 3.479304 4.914894 3.342478 5.238887 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457728 6.418038 0.000000 9 N 9.114901 11.203578 7.625500 0.000000 10 C 1.319911 1.359459 5.741807 9.892527 0.000000 11 C 2.203863 1.320521 5.641913 11.270519 2.087289 12 C 2.435438 3.601307 3.344737 9.965441 3.472420 13 C 3.303314 4.372491 2.957977 9.973697 4.272762 14 C 4.627369 5.866905 2.475137 10.039002 5.723431 15 C 5.746363 6.874848 3.182898 10.375870 6.757500 16 C 4.744578 6.429245 1.302478 8.885835 6.003414 17 C 6.063072 8.059964 2.305036 7.760478 7.381398 18 C 5.260500 7.368910 1.379567 6.862785 6.565648 19 C 8.190595 10.336700 6.483223 1.159634 9.053875 20 C 5.623826 7.852324 2.463277 5.388114 6.850029 21 C 6.506146 8.760139 3.726225 4.831173 7.694530 22 C 7.214882 9.469871 4.871032 3.508440 8.295375 23 C 7.143211 9.353020 5.080214 2.595389 8.127005 24 C 6.346020 8.504678 4.247561 3.510248 7.326867 25 C 5.535528 7.715267 2.868343 4.833077 6.648036 26 C 4.006512 4.281194 4.423668 11.317557 4.601638 27 C 4.350221 4.329981 5.192401 11.495544 4.677930 28 C 5.415380 4.865885 6.543589 12.811315 5.495215 29 C 6.108863 5.333387 7.212183 13.893689 6.176481 30 C 5.870078 5.289953 6.683892 13.756055 6.118670 31 C 4.887244 4.783488 5.352545 12.532910 5.380540 32 H 2.098875 2.150930 6.372584 9.604331 1.080692 33 H 3.231962 2.147882 6.119679 12.209875 3.147005 34 H 3.242366 4.981860 1.940926 8.135444 4.357392 35 H 5.105775 6.107535 3.316851 10.932719 6.143377 36 H 6.933268 8.957717 3.347533 7.717311 8.240825 37 H 6.868922 9.080724 4.065242 5.634844 8.084194 38 H 8.032337 10.272229 5.828230 3.489524 9.082987 39 H 6.610668 8.651939 4.887952 3.492840 7.467605 40 H 5.150371 7.212386 2.524447 5.647084 6.232783 41 H 4.139052 4.397000 4.943530 10.696279 4.476675 42 H 7.045773 6.041395 8.287064 14.896862 6.985888 43 H 6.668384 5.972432 7.441554 14.664008 6.893713 44 H 3.259713 3.972872 4.039799 10.880254 4.124338 45 H 2.514033 4.193956 2.734341 9.117820 3.749464 46 H 5.639137 6.896821 3.003282 9.652967 6.632610 47 H 6.652388 7.873257 3.485994 10.573336 7.727696 48 H 6.077926 6.861607 4.185702 11.333281 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761325 2.550057 1.564035 0.000000 15 C 5.836563 3.921455 2.559727 1.535479 0.000000 16 C 5.440338 2.967210 2.521452 1.506361 2.487619 17 C 7.216836 4.772950 4.810976 3.917131 4.685170 18 C 6.660091 4.353718 4.258094 3.669365 4.360596 19 C 10.316068 8.894157 8.894576 8.911585 9.277879 20 C 7.360507 5.317597 5.263895 4.932122 5.495767 21 C 8.329501 6.337136 6.494182 6.138179 6.787856 22 C 9.198840 7.409578 7.556985 7.334839 7.902958 23 C 9.201046 7.604596 7.592232 7.529715 7.943106 24 C 8.332483 6.780546 6.574058 6.590288 6.879173 25 C 7.369321 5.594530 5.325812 5.230661 5.568202 26 C 3.217587 2.512079 1.526222 2.538036 3.004598 27 C 3.594266 3.566205 2.532648 3.629444 3.683485 28 C 4.229611 4.701097 3.806255 4.779603 4.687595 29 C 4.541548 5.062631 4.350429 5.133941 5.129493 30 C 4.243733 4.382536 3.848957 4.427868 4.662692 31 C 3.587141 3.107756 2.563075 3.125044 3.627838 32 H 3.130627 4.458666 5.201515 6.632110 7.611728 33 H 1.080525 2.857290 3.530626 4.814854 5.834478 34 H 4.346081 2.647235 1.924677 2.497887 3.087360 35 H 4.881465 2.752511 2.166794 1.092306 2.155051 36 H 8.141549 5.731082 5.870001 4.953894 5.685175 37 H 8.568741 6.484862 6.782003 6.303496 7.067947 38 H 10.027212 8.261990 8.513452 8.264620 8.883891 39 H 8.584772 7.244534 6.919472 7.065957 7.216352 40 H 6.835270 5.128282 4.622238 4.608489 4.788844 41 H 3.891007 3.804665 2.724043 3.871321 3.833904 42 H 5.365186 6.107078 5.433259 6.185860 6.097892 43 H 4.904081 5.065638 4.698152 5.102208 5.376026 44 H 2.740759 1.090565 2.189780 2.811718 4.229972 45 H 3.310523 1.090418 2.180630 2.759265 4.195803 46 H 6.011848 4.217487 2.779038 2.168627 1.091927 47 H 6.795800 4.716811 3.511153 2.172377 1.092462 48 H 5.800224 4.242998 2.824069 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614318 5.703156 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717105 3.035208 2.503634 3.719975 1.400000 22 C 5.973020 4.411912 3.775579 2.453708 2.420792 23 C 6.316866 5.203212 4.267411 1.435755 2.792727 24 C 5.537981 4.938902 3.764605 2.454499 2.420651 25 C 4.155224 3.756302 2.486662 3.721089 1.399564 26 C 3.866601 6.243136 5.750798 10.267278 6.753487 27 C 4.883231 7.243197 6.559684 10.510810 7.371000 28 C 6.139047 8.536735 7.913697 11.847681 8.752712 29 C 6.585600 8.990662 8.553623 12.890564 9.543811 30 C 5.873356 8.211425 7.955672 12.701688 9.082110 31 C 4.526572 6.845384 6.597955 11.457367 7.748657 32 H 6.796852 7.995104 7.091372 8.860810 7.165857 33 H 5.699444 7.612939 7.191132 11.224714 8.043351 34 H 2.465322 4.208079 3.188208 7.078567 3.782460 35 H 2.119892 4.265964 4.328696 9.791875 5.699094 36 H 3.490292 1.079728 2.208208 6.610723 2.939273 37 H 4.822895 2.753922 2.728915 4.585231 2.160665 38 H 6.860236 5.078118 4.649192 2.674219 3.403876 39 H 6.179574 5.875423 4.633396 2.675620 3.403750 40 H 3.776941 4.022123 2.685672 4.594855 2.150317 41 H 4.905701 7.147532 6.289735 9.754625 6.914160 42 H 7.651011 10.058595 9.631644 13.909767 10.615942 43 H 6.516170 8.768628 8.653603 13.591677 9.855021 44 H 3.360080 5.098169 4.953662 9.792586 6.061755 45 H 2.574929 3.925571 3.505205 8.033438 4.421409 46 H 2.772043 4.808927 4.204781 8.592063 5.104830 47 H 2.697994 4.502234 4.416586 9.465914 5.610532 48 H 3.440251 5.717170 5.413431 10.251418 6.539514 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788629 2.408001 1.386174 0.000000 26 C 8.008941 9.046847 9.005007 7.912179 6.708802 27 C 8.684989 9.588926 9.348332 8.143246 7.066450 28 C 10.068213 10.972503 10.709572 9.484586 8.431890 29 C 10.821548 11.825504 11.689690 10.520368 9.386269 30 C 10.294534 11.398775 11.425355 10.350097 9.126753 31 C 8.937442 10.065882 10.152149 9.127185 7.871700 32 H 7.919813 8.351835 8.078727 7.333173 6.846626 33 H 9.042456 9.998624 10.057713 9.169818 8.123776 34 H 5.100131 5.985506 5.825323 4.715992 3.535714 35 H 6.793248 8.061657 8.386877 7.535408 6.162837 36 H 2.942322 4.261374 5.271728 5.279894 4.280027 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872504 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872185 3.391294 2.142976 1.083572 41 H 8.246929 9.035965 8.663383 7.405602 6.430577 42 H 11.899701 12.892594 12.728957 11.540095 10.427794 43 H 11.020188 12.176590 12.286738 11.258018 10.001997 44 H 6.998841 8.151652 8.473120 7.720568 6.495947 45 H 5.339615 6.428733 6.726459 6.025681 4.851467 46 H 6.463725 7.450378 7.320589 6.160128 4.928907 47 H 6.816339 7.972964 8.115156 7.141673 5.825856 48 H 7.845050 8.947094 8.939443 7.825678 6.543542 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394796 2.379030 2.720965 2.393794 1.384208 32 H 5.574507 5.511333 6.296761 7.067149 7.117567 33 H 3.037139 3.513520 3.888534 3.882798 3.446261 34 H 3.197240 3.608348 4.992934 5.876643 5.635546 35 H 2.756846 4.038629 4.997280 5.053590 4.097536 36 H 7.296585 8.318240 9.606650 10.029993 9.206148 37 H 8.305458 9.122017 10.490553 11.129259 10.477971 38 H 10.017962 10.604739 11.989076 12.811828 12.339390 39 H 8.140782 8.187759 9.476514 10.605312 10.576460 40 H 5.904448 6.147488 7.491421 8.494936 8.326470 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162603 1.083431 44 H 2.747695 3.986241 4.920848 4.979254 4.051845 45 H 3.461145 4.469736 5.690342 6.120148 5.428709 46 H 3.332323 3.678981 4.773067 5.479258 5.251500 47 H 4.011563 4.744187 5.669422 5.993691 5.430016 48 H 2.669596 3.206100 3.958847 4.274851 3.880810 31 32 33 34 35 31 C 0.000000 32 H 6.419488 0.000000 33 H 2.988465 4.161548 0.000000 34 H 4.435701 4.992926 4.912364 0.000000 35 H 2.821881 7.126038 4.730030 3.499224 0.000000 36 H 7.842617 8.806627 8.543737 5.247728 5.211170 37 H 9.099083 8.376287 9.216740 5.630104 6.805315 38 H 10.992054 9.096530 10.832008 7.005981 8.928830 39 H 9.429577 7.383574 9.447033 5.001423 8.073494 40 H 7.129130 6.497524 7.548189 2.760979 5.623672 41 H 3.366816 5.165724 4.088549 3.167175 4.521386 42 H 3.386801 7.828444 4.644945 6.929807 6.061204 43 H 2.135332 7.911423 3.972729 6.557250 4.570017 44 H 2.816140 5.159377 2.707791 3.629721 2.568563 45 H 4.111727 4.597301 3.801686 2.534821 3.068124 46 H 4.260619 7.379387 6.166106 2.657940 3.061181 47 H 4.436047 8.580402 6.760008 3.902086 2.514662 48 H 3.080705 7.836384 5.637047 3.751643 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336815 0.000000 38 H 4.727209 2.458530 0.000000 39 H 6.290399 4.956414 4.301633 0.000000 40 H 4.745901 4.297045 4.956068 2.473171 0.000000 41 H 8.223255 8.795565 10.074070 7.347574 5.466936 42 H 11.094002 12.212360 13.883356 11.584457 9.516837 43 H 9.714086 11.119716 13.085314 11.536957 9.243451 44 H 5.988535 7.000894 8.948078 8.245577 6.077335 45 H 4.831391 5.443106 7.240898 6.601267 4.560263 46 H 5.820000 6.901550 8.477844 6.381149 4.040643 47 H 5.394391 7.007784 8.907617 7.552381 5.154183 48 H 6.715057 8.126551 9.938000 8.087085 5.700683 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468556 5.975991 4.531975 0.000000 45 H 4.538890 7.175200 6.084282 1.772636 0.000000 46 H 3.518188 6.439750 6.086289 4.761950 4.406865 47 H 4.912620 6.913870 6.011032 4.912799 4.850444 48 H 3.563312 5.176671 4.579747 4.426503 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507541160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083009175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000080 -0.000017 0.000015 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 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3136 1660. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2909 1511. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 0.000001336 0.000000813 2 9 0.000000212 0.000001722 0.000001036 3 9 -0.000001019 0.000000341 -0.000000244 4 8 -0.000000557 0.000000117 -0.000000032 5 7 0.000001120 0.000000217 0.000000517 6 7 0.000001018 -0.000001531 -0.000000165 7 7 0.000001334 -0.000000747 -0.000000001 8 7 0.000000510 -0.000000098 -0.000000003 9 7 -0.000000507 -0.000002590 -0.000001768 10 6 0.000001393 -0.000000954 0.000000348 11 6 0.000001274 -0.000000261 0.000000028 12 6 0.000000622 0.000000341 0.000000421 13 6 0.000000190 0.000000279 0.000000292 14 6 -0.000000686 0.000000667 0.000000406 15 6 -0.000001083 0.000001530 0.000000328 16 6 -0.000000819 0.000000780 -0.000000334 17 6 -0.000000257 0.000000389 0.000000517 18 6 -0.000000264 0.000000472 0.000000154 19 6 0.000000602 -0.000002720 -0.000001390 20 6 -0.000000086 -0.000000737 -0.000000507 21 6 0.000000126 -0.000000618 -0.000000096 22 6 -0.000000141 -0.000001344 -0.000000554 23 6 -0.000000610 -0.000001554 -0.000000834 24 6 -0.000000165 -0.000001566 -0.000001151 25 6 -0.000000773 -0.000000971 -0.000000899 26 6 0.000000078 0.000000339 0.000000417 27 6 -0.000000533 0.000000185 -0.000000002 28 6 -0.000000596 0.000000659 -0.000000162 29 6 -0.000000188 0.000000805 0.000000334 30 6 -0.000000255 0.000001440 0.000000876 31 6 -0.000000077 0.000001435 0.000000468 32 1 0.000001469 -0.000001713 -0.000000309 33 1 0.000001249 0.000000219 0.000000822 34 1 -0.000000176 -0.000000270 -0.000000416 35 1 -0.000000023 0.000001254 0.000000619 36 1 0.000000266 0.000000532 0.000000265 37 1 0.000000585 -0.000000470 -0.000000075 38 1 0.000000544 -0.000001351 -0.000000578 39 1 -0.000000655 -0.000001855 -0.000001366 40 1 -0.000000715 -0.000000725 -0.000000911 41 1 -0.000000640 -0.000000029 -0.000000314 42 1 -0.000000518 0.000001166 0.000000557 43 1 0.000000007 0.000001845 0.000001092 44 1 0.000001218 0.000000424 0.000000898 45 1 0.000000856 -0.000000031 0.000000526 46 1 -0.000001229 0.000000599 -0.000000201 47 1 -0.000001216 0.000001611 0.000000233 48 1 -0.000001219 0.000001433 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002720 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000624 RMS 0.000000139 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= -9.87D-11 DEPred=-2.60D-10 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00281 0.00392 0.00467 0.00689 Eigenvalues --- 0.00808 0.00930 0.01049 0.01370 0.01565 Eigenvalues --- 0.01668 0.01711 0.01817 0.01875 0.01928 Eigenvalues --- 0.01955 0.02052 0.02128 0.02145 0.02178 Eigenvalues --- 0.02179 0.02214 0.02246 0.02318 0.02351 Eigenvalues --- 0.02376 0.02469 0.02648 0.02786 0.02836 Eigenvalues --- 0.02990 0.03369 0.04029 0.04166 0.04574 Eigenvalues --- 0.04833 0.04962 0.05189 0.05361 0.05471 Eigenvalues --- 0.05631 0.05954 0.06070 0.06459 0.07077 Eigenvalues --- 0.07466 0.08016 0.08482 0.08858 0.11794 Eigenvalues --- 0.12041 0.12977 0.13223 0.13563 0.13882 Eigenvalues --- 0.14352 0.14825 0.15039 0.15347 0.15517 Eigenvalues --- 0.15790 0.15817 0.15882 0.16113 0.16640 Eigenvalues --- 0.17346 0.17944 0.18737 0.19315 0.20344 Eigenvalues --- 0.21131 0.21739 0.21928 0.22149 0.22272 Eigenvalues --- 0.22526 0.23233 0.23346 0.23709 0.24308 Eigenvalues --- 0.24786 0.24954 0.25467 0.25951 0.26633 Eigenvalues --- 0.27231 0.27973 0.28961 0.29768 0.30887 Eigenvalues --- 0.31300 0.32150 0.33286 0.33596 0.33866 Eigenvalues --- 0.33885 0.34458 0.34713 0.34882 0.35231 Eigenvalues --- 0.35264 0.35426 0.35499 0.35619 0.35668 Eigenvalues --- 0.35712 0.35998 0.36262 0.36420 0.36584 Eigenvalues --- 0.36946 0.37743 0.38387 0.39001 0.40385 Eigenvalues --- 0.41105 0.42618 0.43567 0.44204 0.44789 Eigenvalues --- 0.45460 0.45502 0.46095 0.46959 0.47802 Eigenvalues --- 0.48172 0.48774 0.49575 0.50442 0.51741 Eigenvalues --- 0.52197 0.52650 0.53320 0.55702 0.59071 Eigenvalues --- 0.62209 0.64161 1.26075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-1.13280065D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.82995 0.11656 -0.00038 0.00452 0.04935 Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92728 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.251785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991746 7.925997 6.672899 2 9 0 -2.016735 10.808369 2.836404 3 9 0 2.401854 9.484261 -0.008812 4 8 0 1.073552 8.395194 4.459991 5 7 0 1.118786 11.162748 5.088443 6 7 0 2.141122 10.899734 5.933402 7 7 0 2.716599 12.529660 4.474693 8 7 0 -0.509358 7.358208 6.484858 9 7 0 3.786658 4.284781 11.984542 10 6 0 3.070446 11.743927 5.526142 11 6 0 1.482689 12.129624 4.227280 12 6 0 -0.105880 10.394606 5.141452 13 6 0 -0.065420 9.168570 4.188093 14 6 0 -1.363901 8.315542 4.368359 15 6 0 -1.368299 7.099391 3.430996 16 6 0 -1.496637 7.856818 5.797021 17 6 0 -2.208032 7.236975 8.038243 18 6 0 -0.889380 7.009080 7.764271 19 6 0 2.996907 4.748002 11.272875 20 6 0 0.111150 6.432785 8.681742 21 6 0 -0.107144 6.404048 10.064320 22 6 0 0.833382 5.849610 10.917480 23 6 0 2.017874 5.320578 10.392509 24 6 0 2.251791 5.352496 9.013682 25 6 0 1.302024 5.905737 8.169083 26 6 0 0.056823 9.654380 2.746427 27 6 0 1.182325 9.332439 1.990234 28 6 0 1.304660 9.809486 0.695289 29 6 0 0.340837 10.608750 0.103112 30 6 0 -0.787648 10.936426 0.846306 31 6 0 -0.908125 10.458257 2.139701 32 1 0 4.035963 11.799305 6.008433 33 1 0 0.825701 12.505575 3.456201 34 1 0 0.919315 7.960272 5.317119 35 1 0 -2.220487 8.950641 4.131627 36 1 0 -2.756222 7.023479 8.943626 37 1 0 -1.010036 6.833129 10.484833 38 1 0 0.659244 5.832701 11.987172 39 1 0 3.170995 4.943580 8.610099 40 1 0 1.477339 5.927313 7.100006 41 1 0 1.958719 8.715613 2.422279 42 1 0 0.471861 10.964760 -0.911449 43 1 0 -1.573592 11.558368 0.434839 44 1 0 -0.944861 11.045781 4.893637 45 1 0 -0.215954 10.058813 6.173023 46 1 0 -0.485699 6.482545 3.612165 47 1 0 -2.261900 6.493573 3.598135 48 1 0 -1.360924 7.421079 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896673 0.000000 3 F 8.727219 5.419635 0.000000 4 O 4.652286 4.243740 4.787551 0.000000 5 N 5.466583 3.876694 5.517751 2.838372 0.000000 6 N 5.977985 5.185317 6.114037 3.095702 1.352148 7 N 7.655784 5.296346 5.429119 4.449004 2.190466 8 N 2.553428 5.242806 7.427180 2.771468 4.367534 9 N 9.349801 12.646146 13.145068 8.993070 10.098522 10 C 7.255468 5.830039 6.015714 4.042064 2.082864 11 C 6.608487 3.990766 5.078117 3.763976 1.344945 12 C 4.094824 3.022550 5.800230 2.419318 1.446603 13 C 4.035051 2.885071 4.878638 1.403316 2.487915 14 C 2.848250 2.997877 5.891217 2.440476 3.845626 15 C 3.718709 3.811893 5.633288 2.949674 5.044165 16 C 1.734157 4.212767 7.180145 2.946756 4.274540 17 C 1.718465 6.312731 9.542349 4.991408 5.931334 18 C 2.540034 6.323717 8.796565 4.085668 5.333455 19 C 8.192887 11.534240 12.250008 7.963460 9.106234 20 C 3.986614 7.605367 9.491288 4.753993 6.024922 21 C 4.705210 8.676829 10.828239 6.063598 6.993389 22 C 6.079428 9.900315 11.621301 6.945275 7.892310 23 C 6.761656 10.172936 11.210315 6.748316 7.941814 24 C 6.292603 9.281467 9.924686 5.601996 7.102832 25 C 4.975588 7.967900 8.994077 4.472914 6.095907 26 C 5.262913 2.374748 3.622079 2.357030 2.981271 27 C 6.428709 3.623307 2.346590 2.643853 3.599023 28 C 7.598583 4.076004 1.343637 4.028227 4.600616 29 C 7.839985 3.615091 2.350487 4.941568 5.075987 30 C 6.918809 2.342551 3.607344 4.793814 4.656333 31 C 5.594971 1.355356 4.064570 3.683343 3.646883 32 H 8.051876 6.904988 6.651088 4.770903 3.124341 33 H 6.774406 3.368100 4.859929 4.238426 2.133846 34 H 4.139530 4.783930 5.734631 0.973455 3.216820 35 H 2.846542 2.273823 6.228484 3.356641 4.118210 36 H 2.454835 7.222908 10.621080 6.054070 6.856506 37 H 4.433100 8.678389 11.348395 6.563544 7.238682 38 H 6.778873 10.754287 12.659944 7.962190 8.730008 39 H 7.115261 9.728507 9.772153 5.791054 7.435837 40 H 4.914253 7.362850 8.002618 3.636366 5.620028 41 H 6.572547 4.511692 2.587931 2.244651 3.715156 42 H 8.874288 4.501552 2.594514 5.984736 6.037914 43 H 7.356539 2.554679 4.505875 5.763236 5.390866 44 H 4.133832 2.331842 6.137821 3.359711 2.076119 45 H 3.536071 3.864928 6.737811 2.713841 2.043653 46 H 4.210929 4.653884 5.519033 2.609272 5.163145 47 H 3.469681 4.388372 6.610967 3.934997 5.954095 48 H 4.613234 3.479314 4.914873 3.342472 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457752 6.418059 0.000000 9 N 9.114916 11.203611 7.625499 0.000000 10 C 1.319911 1.359459 5.741835 9.892561 0.000000 11 C 2.203864 1.320521 5.641925 11.270535 2.087289 12 C 2.435438 3.601307 3.344734 9.965425 3.472420 13 C 3.303311 4.372493 2.957976 9.973691 4.272762 14 C 4.627375 5.866906 2.475137 10.039001 5.723436 15 C 5.746363 6.874847 3.182899 10.375874 6.757501 16 C 4.744600 6.429258 1.302479 8.885835 6.003435 17 C 6.063110 8.059987 2.305036 7.760479 7.381436 18 C 5.260534 7.368936 1.379567 6.862786 6.565685 19 C 8.190613 10.336733 6.483222 1.159634 9.053912 20 C 5.623860 7.852358 2.463278 5.388114 6.850072 21 C 6.506181 8.760171 3.726224 4.831174 7.694573 22 C 7.214913 9.469904 4.871032 3.508441 8.295418 23 C 7.143235 9.353054 5.080213 2.595389 8.127044 24 C 6.346040 8.504714 4.247561 3.510248 7.326905 25 C 5.535555 7.715303 2.868343 4.833077 6.648077 26 C 4.006497 4.281185 4.423667 11.317554 4.601624 27 C 4.350205 4.329984 5.192401 11.495547 4.677919 28 C 5.415362 4.865883 6.543588 12.811320 5.495198 29 C 6.108844 5.333372 7.212180 13.893691 6.176459 30 C 5.870059 5.289928 6.683889 13.756052 6.118644 31 C 4.887226 4.783463 5.352542 12.532904 5.380516 32 H 2.098875 2.150930 6.372618 9.604379 1.080692 33 H 3.231962 2.147882 6.119684 12.209886 3.147005 34 H 3.242384 4.981889 1.940929 8.135443 4.357419 35 H 5.105780 6.107527 3.316851 10.932718 6.143377 36 H 6.933310 8.957743 3.347533 7.717313 8.240867 37 H 6.868959 9.080752 4.065241 5.634845 8.084237 38 H 8.032367 10.272260 5.828229 3.489525 9.083028 39 H 6.610682 8.651975 4.887952 3.492839 7.467639 40 H 5.150393 7.212421 2.524447 5.647084 6.232819 41 H 4.139039 4.397015 4.943532 10.696285 4.476672 42 H 7.045754 6.041381 8.287060 14.896865 6.985865 43 H 6.668365 5.972400 7.441550 14.664003 6.893684 44 H 3.259713 3.972870 4.039782 10.880227 4.124337 45 H 2.514036 4.193957 2.734336 9.117791 3.749465 46 H 5.639139 6.896830 3.003284 9.652973 6.632618 47 H 6.652393 7.873256 3.485996 10.573346 7.727700 48 H 6.077916 6.861596 4.185701 11.333285 6.940975 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761324 2.550058 1.564036 0.000000 15 C 5.836562 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967211 2.521453 1.506360 2.487618 17 C 7.216846 4.772952 4.810977 3.917130 4.685169 18 C 6.660104 4.353715 4.258093 3.669364 4.360596 19 C 10.316085 8.894142 8.894571 8.911584 9.277883 20 C 7.360525 5.317592 5.263894 4.932121 5.495768 21 C 8.329516 6.337128 6.494180 6.138178 6.787858 22 C 9.198856 7.409568 7.556982 7.334838 7.902961 23 C 9.201063 7.604583 7.592228 7.529714 7.943110 24 C 8.332504 6.780534 6.574055 6.590288 6.879177 25 C 7.369343 5.594523 5.325811 5.230662 5.568205 26 C 3.217585 2.512080 1.526222 2.538032 3.004593 27 C 3.594279 3.566209 2.532648 3.629439 3.683474 28 C 4.229621 4.701102 3.806255 4.779596 4.687582 29 C 4.541546 5.062636 4.350429 5.133933 5.129479 30 C 4.243717 4.382540 3.848957 4.427862 4.662684 31 C 3.587122 3.107757 2.563075 3.125040 3.627835 32 H 3.130626 4.458665 5.201513 6.632117 7.611729 33 H 1.080525 2.857290 3.530633 4.814849 5.834475 34 H 4.346105 2.647237 1.924677 2.497887 3.087354 35 H 4.881454 2.752515 2.166794 1.092306 2.155049 36 H 8.141561 5.731085 5.870002 4.953893 5.685172 37 H 8.568752 6.484855 6.782000 6.303493 7.067947 38 H 10.027224 8.261978 8.513448 8.264619 8.883894 39 H 8.584795 7.244522 6.919469 7.065958 7.216358 40 H 6.835294 5.128276 4.622238 4.608490 4.788847 41 H 3.891029 3.804667 2.724043 3.871317 3.833894 42 H 5.365185 6.107083 5.433258 6.185851 6.097876 43 H 4.904059 5.065641 4.698152 5.102202 5.376019 44 H 2.740757 1.090564 2.189779 2.811711 4.229967 45 H 3.310523 1.090418 2.180628 2.759273 4.195806 46 H 6.011857 4.217488 2.779039 2.168628 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800215 4.242996 2.824065 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717105 3.035208 2.503634 3.719976 1.400000 22 C 5.973020 4.411913 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938903 3.764605 2.454499 2.420651 25 C 4.155225 3.756302 2.486662 3.721089 1.399564 26 C 3.866599 6.243134 5.750797 10.267275 6.753487 27 C 4.883228 7.243197 6.559685 10.510813 7.371003 28 C 6.139043 8.536732 7.913697 11.847685 8.752715 29 C 6.585593 8.990656 8.553620 12.890565 9.543811 30 C 5.873349 8.211418 7.955668 12.701685 9.082108 31 C 4.526568 6.845379 6.597951 11.457362 7.748655 32 H 6.796878 7.995151 7.091419 8.860861 7.165911 33 H 5.699441 7.612935 7.191135 11.224725 8.043360 34 H 2.465326 4.208084 3.188213 7.078566 3.782465 35 H 2.119893 4.265964 4.328696 9.791874 5.699094 36 H 3.490291 1.079728 2.208208 6.610725 2.939273 37 H 4.822894 2.753923 2.728914 4.585232 2.160665 38 H 6.860236 5.078119 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633396 2.675618 3.403750 40 H 3.776942 4.022122 2.685671 4.594856 2.150317 41 H 4.905701 7.147534 6.289739 9.754631 6.914167 42 H 7.651004 10.058588 9.631641 13.909769 10.615942 43 H 6.516163 8.768620 8.653597 13.591672 9.855017 44 H 3.360066 5.098151 4.953642 9.792560 6.061735 45 H 2.574938 3.925581 3.505203 8.033410 4.421397 46 H 2.772042 4.808925 4.204781 8.592069 5.104832 47 H 2.697993 4.502233 4.416588 9.465923 5.610536 48 H 3.440249 5.717168 5.413430 10.251421 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008939 9.046845 9.005005 7.912179 6.708804 27 C 8.684991 9.588930 9.348336 8.143250 7.066456 28 C 10.068215 10.972507 10.709577 9.484592 8.431896 29 C 10.821547 11.825504 11.689692 10.520371 9.386272 30 C 10.294529 11.398771 11.425353 10.350097 9.126754 31 C 8.937437 10.065876 10.152145 9.127183 7.871699 32 H 7.919871 8.351894 8.078781 7.333221 6.846676 33 H 9.042460 9.998630 10.057724 9.169835 8.123792 34 H 5.100135 5.985509 5.825324 4.715991 3.535716 35 H 6.793247 8.061656 8.386876 7.535408 6.162838 36 H 2.942323 4.261375 5.271728 5.279894 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246934 9.035972 8.663390 7.405609 6.430585 42 H 11.899700 12.892595 12.728959 11.540099 10.427797 43 H 11.020181 12.176583 12.286733 11.258017 10.001996 44 H 6.998816 8.151626 8.473095 7.720547 6.495929 45 H 5.339602 6.428714 6.726434 6.025656 4.851449 46 H 6.463728 7.450382 7.320594 6.160133 4.928911 47 H 6.816344 7.972970 8.115164 7.141681 5.825862 48 H 7.845051 8.947096 8.939445 7.825681 6.543544 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574490 5.511316 6.296737 7.067120 7.117537 33 H 3.037148 3.513550 3.888565 3.882814 3.446256 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756839 4.038621 4.997269 5.053577 4.097524 36 H 7.296584 8.318240 9.606648 10.029987 9.206141 37 H 8.305454 9.122018 10.490553 11.129255 10.477963 38 H 10.017959 10.604742 11.989079 12.811827 12.339384 39 H 8.140783 8.187766 9.476522 10.605318 10.576462 40 H 5.904451 6.147494 7.491428 8.494940 8.326473 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747704 3.986253 4.920864 4.979272 4.051860 45 H 3.461146 4.469734 5.690343 6.120152 5.428716 46 H 3.332322 3.678975 4.773059 5.479250 5.251496 47 H 4.011556 4.744174 5.669405 5.993672 5.430003 48 H 2.669587 3.206083 3.958828 4.274832 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419462 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992953 4.912388 0.000000 35 H 2.821873 7.126040 4.730012 3.499225 0.000000 36 H 7.842612 8.806682 8.543734 5.247734 5.211171 37 H 9.099075 8.376345 9.216737 5.630109 6.805312 38 H 10.992047 9.096588 10.832009 7.005984 8.928829 39 H 9.429577 7.383617 9.447054 5.001422 8.073495 40 H 7.129131 6.497566 7.548210 2.760978 5.623673 41 H 3.366817 5.165714 4.088586 3.167175 4.521380 42 H 3.386801 7.828413 4.644963 6.929806 6.061190 43 H 2.135332 7.911390 3.972711 6.557250 4.570006 44 H 2.816150 5.159377 2.707787 3.629718 2.568558 45 H 4.111732 4.597303 3.801685 2.534814 3.068141 46 H 4.260620 7.379394 6.166116 2.657933 3.061181 47 H 4.436041 8.580408 6.760000 3.902081 2.514660 48 H 3.080701 7.836372 5.637041 3.751635 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727212 2.458531 0.000000 39 H 6.290399 4.956415 4.301633 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223258 8.795570 10.074076 7.347582 5.466944 42 H 11.093995 12.212356 13.883355 11.584464 9.516841 43 H 9.714077 11.119706 13.085305 11.536958 9.243452 44 H 5.988519 7.000868 8.948050 8.245557 6.077321 45 H 4.831403 5.443098 7.240879 6.601240 4.560244 46 H 5.819997 6.901551 8.477849 6.381157 4.040648 47 H 5.394388 7.007787 8.907624 7.552391 5.154188 48 H 6.715054 8.126550 9.938002 8.087090 5.700685 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976010 4.531989 0.000000 45 H 4.538884 7.175205 6.084291 1.772636 0.000000 46 H 3.518182 6.439740 6.086287 4.761946 4.406864 47 H 4.912610 6.913849 6.011020 4.912791 4.850451 48 H 3.563296 5.176651 4.579739 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729773 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504661093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080128991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3672 3671. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000176 0.000001242 0.000000780 2 9 0.000000266 0.000001449 0.000000976 3 9 -0.000000931 0.000000269 -0.000000283 4 8 -0.000000337 -0.000000221 -0.000000190 5 7 0.000000469 -0.000000534 0.000000343 6 7 0.000001056 -0.000000650 0.000000152 7 7 0.000001658 -0.000000863 0.000000398 8 7 -0.000000192 0.000000207 -0.000000205 9 7 -0.000000379 -0.000002678 -0.000001751 10 6 0.000001656 -0.000001083 -0.000000104 11 6 0.000001318 -0.000000329 0.000000221 12 6 0.000000704 0.000000143 0.000000552 13 6 -0.000000061 0.000000459 0.000000217 14 6 -0.000000249 0.000000974 0.000000369 15 6 -0.000001178 0.000001102 0.000000082 16 6 -0.000000157 0.000000654 0.000000315 17 6 -0.000000079 0.000000421 0.000000357 18 6 -0.000000227 0.000000155 0.000000142 19 6 0.000000315 -0.000002513 -0.000001253 20 6 0.000000039 -0.000000548 -0.000000406 21 6 0.000000321 -0.000000835 -0.000000138 22 6 -0.000000088 -0.000001141 -0.000000737 23 6 -0.000000455 -0.000001649 -0.000001070 24 6 -0.000000522 -0.000001649 -0.000001225 25 6 -0.000000525 -0.000000870 -0.000000755 26 6 0.000000082 0.000000746 0.000000273 27 6 -0.000000616 0.000000374 0.000000043 28 6 -0.000000750 0.000000558 -0.000000019 29 6 -0.000000299 0.000000996 0.000000497 30 6 -0.000000084 0.000001355 0.000000883 31 6 0.000000127 0.000001265 0.000000579 32 1 0.000001472 -0.000001664 -0.000000238 33 1 0.000001213 0.000000168 0.000000630 34 1 -0.000000228 -0.000000094 -0.000000314 35 1 -0.000000152 0.000001336 0.000000743 36 1 0.000000211 0.000000603 0.000000463 37 1 0.000000503 -0.000000419 -0.000000004 38 1 0.000000469 -0.000001438 -0.000000611 39 1 -0.000000697 -0.000001817 -0.000001403 40 1 -0.000000699 -0.000000813 -0.000000829 41 1 -0.000000714 -0.000000065 -0.000000379 42 1 -0.000000501 0.000001247 0.000000438 43 1 0.000000051 0.000001828 0.000001059 44 1 0.000000966 0.000000706 0.000000780 45 1 0.000000849 0.000000076 0.000000356 46 1 -0.000001301 0.000000753 -0.000000186 47 1 -0.000001301 0.000001471 0.000000209 48 1 -0.000001203 0.000001316 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 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 0.000000344 RMS 0.000000099 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= -1.31D-10 DEPred=-2.25D-11 R= 5.82D+00 Trust test= 5.82D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00012 0.00084 0.00200 Eigenvalues --- 0.00276 0.00400 0.00579 0.00804 0.00897 Eigenvalues --- 0.01096 0.01313 0.01541 0.01604 0.01652 Eigenvalues --- 0.01802 0.01862 0.01941 0.01996 0.02055 Eigenvalues --- 0.02098 0.02113 0.02170 0.02214 0.02247 Eigenvalues --- 0.02282 0.02354 0.02427 0.02514 0.02532 Eigenvalues --- 0.02665 0.02933 0.03168 0.03619 0.03870 Eigenvalues --- 0.03898 0.04247 0.04472 0.04845 0.05128 Eigenvalues --- 0.05267 0.05395 0.05741 0.05952 0.06068 Eigenvalues --- 0.06470 0.07498 0.07593 0.08449 0.10287 Eigenvalues --- 0.10855 0.11493 0.11718 0.12776 0.13277 Eigenvalues --- 0.13552 0.13718 0.14274 0.14709 0.15128 Eigenvalues --- 0.15287 0.15584 0.15774 0.15905 0.16052 Eigenvalues --- 0.16366 0.16441 0.16862 0.17774 0.18518 Eigenvalues --- 0.19125 0.20055 0.20969 0.21518 0.21848 Eigenvalues --- 0.22071 0.22529 0.22771 0.23274 0.23422 Eigenvalues --- 0.23765 0.24364 0.24441 0.25260 0.25512 Eigenvalues --- 0.26303 0.26983 0.27415 0.28302 0.29177 Eigenvalues --- 0.29552 0.30525 0.30954 0.31262 0.32239 Eigenvalues --- 0.32789 0.33700 0.34093 0.34294 0.34478 Eigenvalues --- 0.34858 0.35066 0.35147 0.35397 0.35538 Eigenvalues --- 0.35625 0.35647 0.35720 0.35913 0.36156 Eigenvalues --- 0.36263 0.36745 0.36991 0.37390 0.38823 Eigenvalues --- 0.40246 0.40458 0.42274 0.43426 0.44044 Eigenvalues --- 0.44515 0.44961 0.45655 0.46235 0.46889 Eigenvalues --- 0.47493 0.48252 0.48547 0.50043 0.50970 Eigenvalues --- 0.52175 0.52813 0.54109 0.57910 0.59859 Eigenvalues --- 0.61258 0.67058 1.23648 Eigenvalue 1 is 4.38D-11 Eigenvector: D13 D68 D66 D67 D65 1 0.26073 0.22832 0.22578 0.21665 0.21411 D14 D16 D9 D72 D64 1 0.18994 0.17728 -0.17296 -0.16264 0.15529 Eigenvalue 2 is 2.84D-07 Eigenvector: D76 D75 D74 D73 D2 1 0.36966 0.30642 0.25597 0.19273 0.18872 A85 D63 D65 D27 D109 1 -0.17988 -0.17592 -0.17480 -0.14642 -0.14352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-5.85286349D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60524 0.40728 -0.01215 -0.00040 0.00002 Iteration 1 RMS(Cart)= 0.00015627 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 3.27708 0.00000 0.00000 0.00002 0.00002 3.27710 R2 3.24743 0.00000 0.00000 0.00002 0.00002 3.24745 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 -0.00002 -0.00002 1.83954 R7 2.55519 0.00000 0.00000 -0.00003 -0.00003 2.55516 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 -0.00002 -0.00002 2.46131 R14 2.60700 0.00000 0.00000 -0.00003 -0.00003 2.60697 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19140 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06085 R20 2.06059 0.00000 0.00000 -0.00002 -0.00002 2.06057 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00002 0.00002 2.84663 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71320 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 -0.00001 -0.00001 2.64478 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64461 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00001 0.00001 2.61950 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63360 0.00000 0.00000 -0.00002 -0.00002 2.63358 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00002 -0.00002 1.56288 A2 1.86317 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3.13197 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 -0.00005 -0.00005 -0.00872 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000678 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-4.588687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991673 7.926031 6.672888 2 9 0 -2.016748 10.808365 2.836497 3 9 0 2.401676 9.484261 -0.008973 4 8 0 1.073639 8.395289 4.459997 5 7 0 1.118884 11.162864 5.088319 6 7 0 2.141171 10.899985 5.933354 7 7 0 2.716637 12.529823 4.474540 8 7 0 -0.509269 7.358212 6.484905 9 7 0 3.786517 4.284615 11.984707 10 6 0 3.070470 11.744204 5.526083 11 6 0 1.482749 12.129713 4.227113 12 6 0 -0.105786 10.394728 5.141384 13 6 0 -0.065351 9.168639 4.188084 14 6 0 -1.363797 8.315571 4.368385 15 6 0 -1.368111 7.099391 3.431061 16 6 0 -1.496520 7.856845 5.797061 17 6 0 -2.207990 7.236933 8.038225 18 6 0 -0.889323 7.009071 7.764285 19 6 0 2.996786 4.747824 11.273004 20 6 0 0.111134 6.432707 8.681801 21 6 0 -0.107206 6.403948 10.064377 22 6 0 0.833267 5.849472 10.917571 23 6 0 2.017748 5.320377 10.392619 24 6 0 2.251690 5.352256 9.013794 25 6 0 1.301976 5.905575 8.169176 26 6 0 0.056811 9.654386 2.746392 27 6 0 1.182287 9.332498 1.990155 28 6 0 1.304537 9.809527 0.695199 29 6 0 0.340644 10.608728 0.103051 30 6 0 -0.787814 10.936380 0.846304 31 6 0 -0.908196 10.458229 2.139711 32 1 0 4.035968 11.799663 6.008413 33 1 0 0.825782 12.505556 3.455973 34 1 0 0.919415 7.960376 5.317119 35 1 0 -2.220413 8.950610 4.131610 36 1 0 -2.756194 7.023442 8.943601 37 1 0 -1.010060 6.833114 10.484867 38 1 0 0.659128 5.832585 11.987261 39 1 0 3.170886 4.943294 8.610245 40 1 0 1.477305 5.927130 7.100110 41 1 0 1.958739 8.715717 2.422158 42 1 0 0.471591 10.964731 -0.911522 43 1 0 -1.573800 11.558291 0.434872 44 1 0 -0.944752 11.045897 4.893535 45 1 0 -0.215886 10.058963 6.172952 46 1 0 -0.485482 6.482583 3.612247 47 1 0 -2.261685 6.493546 3.598213 48 1 0 -1.360748 7.421063 2.387238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896553 0.000000 3 F 8.727174 5.419633 0.000000 4 O 4.652295 4.243722 4.787614 0.000000 5 N 5.466684 3.876669 5.517757 2.838363 0.000000 6 N 5.978077 5.185288 6.114196 3.095788 1.352132 7 N 7.655876 5.296370 5.429230 4.449048 2.190460 8 N 2.553446 5.242798 7.427256 2.771529 4.367689 9 N 9.349823 12.646222 13.145435 8.993253 10.098848 10 C 7.255563 5.830048 6.015936 4.042166 2.082854 11 C 6.608571 3.990772 5.078117 3.763978 1.344942 12 C 4.094913 3.022479 5.800215 2.419315 1.446605 13 C 4.035057 2.885037 4.878641 1.403319 2.487925 14 C 2.848237 2.997841 5.891171 2.440459 3.845658 15 C 3.718701 3.811919 5.633182 2.949611 5.044151 16 C 1.734169 4.212724 7.180143 2.946757 4.274625 17 C 1.718476 6.312660 9.542374 4.991452 5.931524 18 C 2.540047 6.323671 8.796635 4.085724 5.333638 19 C 8.192906 11.534312 12.250348 7.963640 9.106569 20 C 3.986623 7.605384 9.491477 4.754133 6.025203 21 C 4.705219 8.676836 10.828444 6.063737 6.993692 22 C 6.079441 9.900352 11.621574 6.945446 7.892648 23 C 6.761666 10.173011 11.210640 6.748513 7.942179 24 C 6.292616 9.281578 9.925034 5.602225 7.103223 25 C 4.975595 7.967982 8.994357 4.473122 6.096252 26 C 5.262873 2.374749 3.622068 2.357054 2.981296 27 C 6.428692 3.623299 2.346584 2.643915 3.599010 28 C 7.598536 4.075999 1.343641 4.028286 4.600596 29 C 7.839895 3.615090 2.350496 4.941616 5.075984 30 C 6.918691 2.342549 3.607353 4.793843 4.656338 31 C 5.594872 1.355357 4.064568 3.683356 3.646896 32 H 8.051975 6.905005 6.651386 4.771033 3.124335 33 H 6.774478 3.368113 4.859785 4.238371 2.133842 34 H 4.139554 4.783888 5.734682 0.973443 3.216841 35 H 2.846523 2.273775 6.228397 3.356634 4.118284 36 H 2.454844 7.222822 10.621104 6.054113 6.856694 37 H 4.433108 8.678342 11.348534 6.563631 7.238914 38 H 6.778896 10.754310 12.660208 7.962347 8.730330 39 H 7.115280 9.728657 9.772563 5.791310 7.436244 40 H 4.914254 7.362965 8.002919 3.636613 5.620381 41 H 6.572586 4.511690 2.587905 2.244742 3.715144 42 H 8.874186 4.501547 2.594535 5.984790 6.037908 43 H 7.356393 2.554680 4.505886 5.763257 5.390869 44 H 4.133951 2.331738 6.137742 3.359699 2.076106 45 H 3.536146 3.864795 6.737812 2.713835 2.043682 46 H 4.210945 4.653918 5.518966 2.609211 5.163120 47 H 3.469657 4.388378 6.610832 3.934931 5.954090 48 H 4.613210 3.479366 4.914718 3.342407 5.238844 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457936 6.418223 0.000000 9 N 9.115325 11.204049 7.625523 0.000000 10 C 1.319914 1.359463 5.742020 9.893028 0.000000 11 C 2.203862 1.320525 5.642072 11.270899 2.087294 12 C 2.435429 3.601303 3.344887 9.965669 3.472417 13 C 3.303372 4.372536 2.958055 9.973861 4.272839 14 C 4.627431 5.866952 2.475158 10.039058 5.723505 15 C 5.746394 6.874853 3.182854 10.375838 6.757545 16 C 4.744689 6.429345 1.302470 8.885847 6.003532 17 C 6.063302 8.060179 2.305031 7.760478 7.381632 18 C 5.260743 7.369130 1.379549 6.862806 6.565897 19 C 8.191033 10.337172 6.483244 1.159637 9.054384 20 C 5.624196 7.852676 2.463294 5.388127 6.850418 21 C 6.506527 8.760520 3.726244 4.831182 7.694938 22 C 7.215311 9.470313 4.871061 3.508453 8.295847 23 C 7.143689 9.353513 5.080238 2.595398 8.127542 24 C 6.346544 8.505203 4.247592 3.510252 7.327450 25 C 5.535998 7.715715 2.868368 4.833087 6.648541 26 C 4.006595 4.281274 4.423724 11.317756 4.601757 27 C 4.350321 4.330044 5.192489 11.495834 4.678071 28 C 5.415471 4.865948 6.543663 12.811630 5.495356 29 C 6.108941 5.333466 7.212229 13.893962 6.176612 30 C 5.870124 5.290022 6.683913 13.756253 6.118764 31 C 4.887281 4.783549 5.352565 12.533067 5.380616 32 H 2.098884 2.150939 6.372810 9.604908 1.080696 33 H 3.231954 2.147882 6.119798 12.210205 3.147005 34 H 3.242488 4.981946 1.940996 8.135614 4.357528 35 H 5.105855 6.107604 3.316887 10.932787 6.143466 36 H 6.933495 8.957936 3.347526 7.717289 8.241058 37 H 6.869204 9.081013 4.065246 5.634848 8.084496 38 H 8.032732 10.272649 5.828260 3.489524 9.083426 39 H 6.611219 8.652504 4.887990 3.492829 7.468234 40 H 5.150856 7.212844 2.524470 5.647088 6.233305 41 H 4.139179 4.397054 4.943662 10.696625 4.476833 42 H 7.045852 6.041474 8.287110 14.897161 6.986023 43 H 6.668409 5.972489 7.441557 14.664175 6.893783 44 H 3.259668 3.972827 4.039941 10.880467 4.124289 45 H 2.514049 4.193977 2.734491 9.118049 3.749482 46 H 5.639174 6.896827 3.003241 9.652933 6.632663 47 H 6.652422 7.873263 3.485914 10.573240 7.727740 48 H 6.077933 6.861583 4.185670 11.333271 6.941008 11 12 13 14 15 11 C 0.000000 12 C 2.523788 0.000000 13 C 3.341571 1.553612 0.000000 14 C 4.761351 2.550101 1.564031 0.000000 15 C 5.836544 3.921469 2.559698 1.535477 0.000000 16 C 5.440421 2.967306 2.521478 1.506373 2.487606 17 C 7.217023 4.773114 4.811026 3.917122 4.685112 18 C 6.660277 4.353873 4.258154 3.669360 4.360531 19 C 10.316452 8.894394 8.894739 8.911637 9.277838 20 C 7.360805 5.317821 5.264026 4.932156 5.495718 21 C 8.329825 6.337364 6.494311 6.138212 6.787813 22 C 9.199211 7.409825 7.557141 7.334887 7.902924 23 C 9.201453 7.604860 7.592409 7.529769 7.943061 24 C 8.332917 6.780839 6.574263 6.590357 6.879124 25 C 7.369696 5.594802 5.325998 5.230720 5.568150 26 C 3.217620 2.512077 1.526220 2.537994 3.004525 27 C 3.594256 3.566189 2.532655 3.629416 3.683409 28 C 4.229591 4.701067 3.806255 4.779561 4.687518 29 C 4.541552 5.062597 4.350423 5.133883 5.129418 30 C 4.243745 4.382495 3.848943 4.427805 4.662639 31 C 3.587161 3.107722 2.563057 3.124987 3.627795 32 H 3.130637 4.458667 5.201606 6.632198 7.611792 33 H 1.080519 2.857275 3.530598 4.814844 5.834416 34 H 4.346128 2.647260 1.924677 2.497862 3.087278 35 H 4.881519 2.752593 2.166799 1.092304 2.155041 36 H 8.141738 5.731238 5.870047 4.953884 5.685125 37 H 8.568988 6.485031 6.782081 6.303504 7.067906 38 H 10.027565 8.262220 8.513594 8.264667 8.883865 39 H 8.585235 7.244840 6.919702 7.066043 7.216314 40 H 6.835655 5.128568 4.622452 4.608560 4.788790 41 H 3.890989 3.804672 2.724073 3.871326 3.833839 42 H 5.365184 6.107040 5.433253 6.185800 6.097818 43 H 4.904091 5.065589 4.698133 5.102142 5.375987 44 H 2.740718 1.090557 2.189773 2.811772 4.230009 45 H 3.310537 1.090409 2.180605 2.759271 4.195791 46 H 6.011828 4.217500 2.779028 2.168646 1.091931 47 H 6.795784 4.716831 3.511118 2.172358 1.092457 48 H 5.800173 4.242986 2.824026 2.173729 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431727 0.000000 18 C 2.226517 1.365960 0.000000 19 C 7.735747 6.614315 5.703174 0.000000 20 C 3.596450 2.537580 1.474771 4.228492 0.000000 21 C 4.717106 3.035202 2.503658 3.719986 1.400005 22 C 5.973030 4.411908 3.775606 2.453727 2.420807 23 C 6.316875 5.203193 4.267422 1.435762 2.792731 24 C 5.537998 4.938876 3.764608 2.454493 2.420655 25 C 4.155234 3.756265 2.486651 3.721091 1.399556 26 C 3.866596 6.243148 5.750835 10.267469 6.753610 27 C 4.883246 7.243240 6.559761 10.511087 7.371180 28 C 6.139046 8.536751 7.913757 11.847975 8.752882 29 C 6.585573 8.990635 8.553645 12.890816 9.543939 30 C 5.873312 8.211367 7.955660 12.701870 9.082192 31 C 4.526536 6.845340 6.597945 11.457515 7.748730 32 H 6.796978 7.995353 7.091640 8.861392 7.166279 33 H 5.699499 7.613094 7.191278 11.225045 8.043600 34 H 2.465321 4.208142 3.188282 7.078738 3.782616 35 H 2.119921 4.265968 4.328706 9.791940 5.699139 36 H 3.490280 1.079728 2.208212 6.610698 2.939231 37 H 4.822883 2.753936 2.728939 4.585238 2.160659 38 H 6.860250 5.078135 4.649231 2.674231 3.403896 39 H 6.179601 5.875398 4.633399 2.675595 3.403755 40 H 3.776953 4.022070 2.685639 4.594849 2.150298 41 H 4.905757 7.147632 6.289867 9.754958 6.914400 42 H 7.650981 10.058559 9.631665 13.910041 10.616074 43 H 6.516113 8.768540 8.653565 13.591829 9.855072 44 H 3.360188 5.098339 4.953811 9.792808 6.061963 45 H 2.575004 3.925758 3.505382 8.033679 4.421652 46 H 2.772040 4.808883 4.204723 8.592019 5.104784 47 H 2.697961 4.502134 4.416480 9.465806 5.610423 48 H 3.440237 5.717112 5.413373 10.251397 6.539481 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407758 1.399468 0.000000 24 C 2.788220 2.425596 1.398893 0.000000 25 C 2.413702 2.788640 2.408004 1.386181 0.000000 26 C 8.009066 9.047011 9.005203 7.912404 6.708994 27 C 8.685174 9.589163 9.348610 8.143553 7.066712 28 C 10.068390 10.972740 10.709859 9.484903 8.432151 29 C 10.821679 11.825694 11.689933 10.520643 9.386488 30 C 10.294612 11.398902 11.425533 10.350311 9.126920 31 C 8.937511 10.065990 10.152298 9.127369 7.871846 32 H 7.920257 8.352360 8.079333 7.333828 6.847181 33 H 9.042736 9.998948 10.058063 9.170185 8.124087 34 H 5.100282 5.985684 5.825516 4.716212 3.535928 35 H 6.793294 8.061717 8.386944 7.535488 6.162905 36 H 2.942286 4.261337 5.271679 5.279838 4.279966 37 H 1.084500 2.133692 3.385927 3.872468 3.401216 38 H 2.147372 1.083903 2.156638 3.407121 3.872513 39 H 3.872196 3.407253 2.156102 1.083985 2.147871 40 H 3.394836 3.872187 3.391289 2.142975 1.083562 41 H 8.247176 9.036266 8.663721 7.405968 6.430898 42 H 11.899836 12.892794 12.729216 11.540387 10.428023 43 H 11.020231 12.176681 12.286883 11.258203 10.002136 44 H 6.999056 8.151884 8.473365 7.720838 6.496193 45 H 5.339863 6.428993 6.726731 6.025978 4.851747 46 H 6.463688 7.450348 7.320541 6.160070 4.928848 47 H 6.816237 7.972864 8.115037 7.141541 5.825727 48 H 7.845020 8.947077 8.939420 7.825657 6.543516 26 27 28 29 30 26 C 0.000000 27 C 1.393629 0.000000 28 C 2.405885 1.385429 0.000000 29 C 2.824638 2.428638 1.385081 0.000000 30 C 2.442793 2.786060 2.381294 1.390394 0.000000 31 C 1.394799 2.379023 2.720958 2.393790 1.384205 32 H 5.574647 5.511515 6.296952 7.067323 7.117689 33 H 3.037102 3.513404 3.888399 3.882705 3.446212 34 H 3.197247 3.608394 4.992977 5.876669 5.635549 35 H 2.756787 4.038568 4.997193 5.053479 4.097422 36 H 7.296592 8.318280 9.606662 10.029955 9.206076 37 H 8.305527 9.122140 10.490663 11.129320 10.477982 38 H 10.018114 10.604962 11.989299 12.812003 12.339502 39 H 8.141045 8.188115 9.476890 10.605647 10.576728 40 H 5.904667 6.147781 7.491711 8.495186 8.326670 41 H 2.145590 1.081630 2.146343 3.402936 3.867585 42 H 3.907606 3.404262 2.147055 1.083164 2.162604 43 H 3.409820 3.868988 3.377982 2.162607 1.083431 44 H 2.747663 3.986181 4.920765 4.979165 4.051753 45 H 3.461121 4.469724 5.690315 6.120103 5.428641 46 H 3.332284 3.678947 4.773038 5.479234 5.251491 47 H 4.011474 4.744095 5.669317 5.993579 5.429924 48 H 2.669494 3.205977 3.958725 4.274746 3.880746 31 32 33 34 35 31 C 0.000000 32 H 6.419584 0.000000 33 H 2.988440 4.161554 0.000000 34 H 4.435690 4.993087 4.912361 0.000000 35 H 2.821789 7.126135 4.730056 3.499216 0.000000 36 H 7.842562 8.806877 8.543898 5.247792 5.211170 37 H 9.099092 8.376614 9.216956 5.630206 6.805337 38 H 10.992148 9.097016 10.832321 7.006143 8.928890 39 H 9.429805 7.384288 9.447425 5.001658 8.073590 40 H 7.129308 6.498093 7.548503 2.761230 5.623748 41 H 3.366814 5.165930 4.088428 3.167259 4.521362 42 H 3.386795 7.828627 4.644847 6.929838 6.061085 43 H 2.135331 7.911518 3.972701 6.557243 4.569899 44 H 2.816067 5.159330 2.707762 3.629736 2.568671 45 H 4.111659 4.597322 3.801692 2.534843 3.068168 46 H 4.260611 7.379463 6.166039 2.657856 3.061189 47 H 4.435974 8.580465 6.759951 3.902003 2.514632 48 H 3.080658 7.836428 5.636947 3.751560 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727201 2.458543 0.000000 39 H 6.290343 4.956404 4.301628 0.000000 40 H 4.745827 4.297020 4.956067 2.473188 0.000000 41 H 8.223358 8.795752 10.074356 7.347986 5.467288 42 H 11.093954 12.212422 13.883541 11.584815 9.517097 43 H 9.713978 11.119690 13.085387 11.537198 9.243625 44 H 5.988698 7.001058 8.948297 8.245858 6.077591 45 H 4.831568 5.443292 7.241140 6.601568 4.560544 46 H 5.819966 6.901519 8.477824 6.381098 4.040575 47 H 5.394303 7.007701 8.907533 7.552256 5.154042 48 H 6.715003 8.126516 9.937988 8.087079 5.700661 41 42 43 44 45 41 H 0.000000 42 H 4.287551 0.000000 43 H 4.950591 2.519666 0.000000 44 H 4.468523 5.975893 4.531878 0.000000 45 H 4.538916 7.175153 6.084198 1.772623 0.000000 46 H 3.518155 6.439730 6.086292 4.761981 4.406857 47 H 4.912548 6.913754 6.010952 4.912847 4.850440 48 H 3.563193 5.176569 4.579714 4.426511 4.754036 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774114 1.771562 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322678 0.0729739 0.0655137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5316533512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4892006077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000166 0.000023 -0.000019 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 8.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010708 -0.000004808 0.000004505 2 9 -0.000001226 -0.000000531 -0.000001165 3 9 -0.000002036 0.000005212 0.000001930 4 8 0.000002927 0.000006709 -0.000011876 5 7 -0.000015700 -0.000000932 0.000002583 6 7 0.000011464 -0.000000565 0.000003484 7 7 -0.000001596 0.000000318 0.000006690 8 7 0.000009986 0.000004114 -0.000008510 9 7 -0.000003482 0.000000394 -0.000006310 10 6 0.000004269 -0.000002682 -0.000004820 11 6 0.000012777 -0.000004722 -0.000000083 12 6 -0.000002171 -0.000006459 -0.000007982 13 6 0.000001287 0.000000140 -0.000000082 14 6 0.000005573 -0.000004209 0.000008195 15 6 -0.000000485 0.000001349 -0.000001829 16 6 -0.000014156 0.000011625 -0.000013222 17 6 -0.000001608 0.000008845 -0.000001052 18 6 -0.000010958 -0.000010110 0.000020580 19 6 -0.000002554 -0.000006003 0.000002450 20 6 -0.000001128 -0.000002287 -0.000000444 21 6 0.000004622 0.000003946 -0.000000566 22 6 0.000006320 -0.000003703 -0.000009775 23 6 0.000002302 -0.000000833 -0.000000430 24 6 -0.000005787 0.000005165 0.000001572 25 6 0.000005586 -0.000007368 0.000004832 26 6 -0.000000955 0.000009391 0.000006420 27 6 0.000004129 -0.000004255 0.000000304 28 6 -0.000001977 -0.000005475 -0.000008500 29 6 -0.000000775 0.000003485 0.000001078 30 6 0.000002625 0.000001106 -0.000000752 31 6 0.000000988 0.000003638 0.000002207 32 1 -0.000001638 -0.000001341 -0.000001399 33 1 -0.000001852 0.000001904 -0.000001973 34 1 -0.000001208 -0.000004527 0.000008002 35 1 -0.000000696 0.000001820 0.000004123 36 1 0.000000310 -0.000000909 0.000000128 37 1 -0.000005154 0.000000070 0.000001702 38 1 -0.000001761 -0.000000765 0.000000264 39 1 -0.000000149 -0.000002792 -0.000003416 40 1 0.000001636 0.000000208 -0.000007869 41 1 -0.000000778 -0.000001641 0.000001529 42 1 0.000000009 -0.000000103 0.000000396 43 1 0.000000026 0.000002072 0.000001034 44 1 -0.000003307 0.000002274 0.000001008 45 1 0.000004044 0.000001653 0.000007605 46 1 -0.000003515 0.000003498 0.000000024 47 1 -0.000003861 -0.000001499 -0.000000262 48 1 -0.000001074 -0.000000416 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020580 RMS 0.000005208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013284 RMS 0.000003037 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 6.58D-09 DEPred=-4.59D-11 R=-1.43D+02 Trust test=-1.43D+02 RLast= 5.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00052 0.00199 0.00245 Eigenvalues --- 0.00373 0.00577 0.00646 0.00859 0.01027 Eigenvalues --- 0.01154 0.01197 0.01434 0.01522 0.01662 Eigenvalues --- 0.01695 0.01786 0.01865 0.01951 0.02013 Eigenvalues --- 0.02088 0.02126 0.02147 0.02161 0.02229 Eigenvalues --- 0.02250 0.02325 0.02384 0.02427 0.02564 Eigenvalues --- 0.02752 0.02953 0.03333 0.03491 0.03760 Eigenvalues --- 0.04143 0.04275 0.04678 0.04948 0.05009 Eigenvalues --- 0.05200 0.05373 0.05641 0.05880 0.06382 Eigenvalues --- 0.06721 0.07525 0.07656 0.08500 0.10786 Eigenvalues --- 0.11339 0.11511 0.12486 0.13146 0.13185 Eigenvalues --- 0.14037 0.14283 0.14378 0.14560 0.15116 Eigenvalues --- 0.15421 0.15665 0.15829 0.15942 0.15987 Eigenvalues --- 0.16497 0.16668 0.17214 0.18152 0.18462 Eigenvalues --- 0.19332 0.20555 0.20963 0.21540 0.21916 Eigenvalues --- 0.22158 0.22556 0.22754 0.23319 0.23493 Eigenvalues --- 0.23556 0.24215 0.24577 0.24940 0.25235 Eigenvalues --- 0.26678 0.26826 0.27508 0.28673 0.29251 Eigenvalues --- 0.29678 0.30421 0.31121 0.31588 0.32643 Eigenvalues --- 0.33397 0.33588 0.34075 0.34414 0.34470 Eigenvalues --- 0.34866 0.35102 0.35310 0.35403 0.35538 Eigenvalues --- 0.35567 0.35673 0.35754 0.35903 0.36082 Eigenvalues --- 0.36520 0.36947 0.37256 0.37491 0.37962 Eigenvalues --- 0.39966 0.40868 0.42077 0.43204 0.43513 Eigenvalues --- 0.43656 0.44250 0.45687 0.45822 0.46725 Eigenvalues --- 0.47379 0.48031 0.48287 0.48988 0.50215 Eigenvalues --- 0.51230 0.52188 0.53637 0.54805 0.58756 Eigenvalues --- 0.59716 0.65242 1.23790 Eigenvalue 1 is 3.32D-10 Eigenvector: D65 D67 D73 D63 D75 1 -0.24458 -0.22716 0.20704 -0.19838 0.19613 D74 D66 A85 D58 D76 1 0.19487 -0.19479 -0.19096 0.18956 0.18396 Eigenvalue 2 is 9.18D-07 Eigenvector: D16 D15 D14 D76 D62 1 0.30079 0.28700 0.25967 -0.21416 0.21390 D61 D60 D59 D58 D57 1 0.20390 0.20377 0.19458 0.18458 0.18445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-4.60611487D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00354 0.60862 0.48532 -0.09382 -0.00366 Iteration 1 RMS(Cart)= 0.00016945 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 3.27710 0.00000 -0.00002 0.00000 -0.00002 3.27708 R2 3.24745 0.00000 -0.00002 -0.00001 -0.00003 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 -0.00001 0.00000 -0.00001 2.53911 R5 2.65189 0.00000 0.00000 0.00000 -0.00001 2.65188 R6 1.83954 0.00001 0.00002 0.00000 0.00002 1.83956 R7 2.55516 0.00001 0.00003 0.00001 0.00004 2.55519 R8 2.54157 0.00000 0.00000 -0.00001 0.00000 2.54157 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00001 0.00000 2.56901 R12 2.49543 0.00000 -0.00001 0.00000 -0.00001 2.49542 R13 2.46131 0.00000 0.00001 0.00001 0.00002 2.46134 R14 2.60697 0.00001 0.00003 0.00001 0.00004 2.60701 R15 2.19140 -0.00001 0.00000 0.00000 -0.00001 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93590 0.00000 -0.00001 -0.00001 -0.00002 2.93588 R19 2.06085 0.00000 0.00001 0.00000 0.00002 2.06087 R20 2.06057 0.00001 0.00002 0.00000 0.00002 2.06059 R21 2.95559 0.00000 0.00001 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 -0.00001 0.00000 2.90163 R24 2.84663 -0.00001 -0.00002 0.00000 -0.00003 2.84660 R25 2.06416 0.00000 0.00000 0.00000 0.00001 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06345 R27 2.06444 0.00000 0.00001 0.00000 0.00001 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 -0.00001 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71320 0.00000 -0.00001 0.00000 -0.00001 2.71318 R33 2.64563 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64478 0.00001 0.00001 0.00001 0.00002 2.64480 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04941 0.00001 0.00001 0.00000 0.00001 2.04942 R37 2.64461 0.00000 -0.00001 -0.00001 -0.00002 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61950 -0.00001 -0.00001 0.00000 -0.00002 2.61949 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04764 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63358 0.00001 0.00002 0.00001 0.00002 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61808 0.00000 0.00001 -0.00001 0.00000 2.61808 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00001 2.61743 R48 2.62746 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00001 0.00000 0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56288 0.00001 0.00002 0.00000 0.00003 1.56290 A2 1.86318 0.00000 -0.00001 -0.00001 -0.00002 1.86316 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25783 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 -0.00001 0.00000 1.78547 A8 1.95825 0.00000 0.00001 0.00000 0.00000 1.95825 A9 2.00980 0.00000 0.00001 0.00000 0.00001 2.00981 A10 2.12248 0.00000 0.00000 0.00001 0.00000 2.12248 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15087 A12 1.92904 0.00000 0.00001 0.00001 0.00002 1.92906 A13 2.14426 0.00000 -0.00001 0.00000 0.00000 2.14426 A14 2.20987 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95466 0.00000 -0.00001 -0.00001 -0.00001 1.95465 A16 1.90274 0.00000 0.00001 0.00001 0.00002 1.90276 A17 1.85844 0.00000 -0.00005 0.00000 -0.00004 1.85839 A18 1.93028 0.00000 0.00001 0.00000 0.00001 1.93029 A19 1.91783 0.00000 0.00003 -0.00001 0.00002 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91467 0.00000 0.00001 0.00000 0.00001 1.91468 A22 1.92933 0.00000 0.00002 0.00001 0.00003 1.92935 A23 1.86864 -0.00001 -0.00003 0.00000 -0.00003 1.86862 A24 1.91570 -0.00001 -0.00005 0.00001 -0.00004 1.91566 A25 1.90766 0.00000 0.00001 0.00001 0.00001 1.90767 A26 1.92723 0.00001 0.00004 -0.00002 0.00002 1.92725 A27 1.94332 0.00000 0.00003 -0.00001 0.00002 1.94334 A28 1.92685 -0.00001 -0.00002 0.00000 -0.00003 1.92682 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88489 A30 1.91507 0.00000 0.00002 0.00001 0.00004 1.91511 A31 1.90282 0.00000 0.00001 0.00000 0.00001 1.90282 A32 1.88971 0.00000 -0.00003 0.00001 -0.00002 1.88969 A33 1.92181 0.00000 -0.00002 0.00001 -0.00001 1.92180 A34 1.92639 0.00000 0.00002 0.00000 0.00001 1.92640 A35 1.92846 0.00000 0.00002 0.00000 0.00002 1.92848 A36 1.89918 0.00000 0.00000 0.00000 -0.00001 1.89917 A37 1.89597 0.00000 -0.00001 0.00000 -0.00001 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98457 0.00000 -0.00002 0.00000 -0.00002 1.98456 A40 2.14457 0.00001 0.00004 0.00001 0.00005 2.14462 A41 2.15396 -0.00001 -0.00003 -0.00001 -0.00003 2.15392 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99293 A46 2.08173 -0.00001 -0.00004 0.00000 -0.00004 2.08169 A47 2.20846 0.00001 0.00005 0.00000 0.00005 2.20851 A48 2.11370 0.00000 -0.00002 0.00000 -0.00002 2.11368 A49 2.09040 0.00000 0.00001 0.00001 0.00002 2.09042 A50 2.07908 0.00000 0.00001 0.00000 0.00000 2.07908 A51 2.10651 0.00000 -0.00001 0.00000 -0.00001 2.10650 A52 2.09972 0.00000 0.00001 0.00000 0.00001 2.09973 A53 2.07679 0.00000 0.00001 0.00000 0.00000 2.07679 A54 2.08840 0.00000 0.00002 0.00000 0.00001 2.08841 A55 2.10003 0.00000 -0.00002 0.00000 -0.00002 2.10001 A56 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 A57 2.09197 0.00000 -0.00001 0.00001 0.00000 2.09196 A58 2.09375 0.00000 0.00002 -0.00001 0.00001 2.09376 A59 2.09746 0.00000 -0.00001 0.00000 -0.00001 2.09746 A60 2.08874 0.00000 0.00001 0.00000 0.00001 2.08874 A61 2.09457 0.00000 0.00001 0.00000 0.00001 2.09458 A62 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09986 A63 2.10612 0.00000 -0.00001 0.00000 -0.00001 2.10612 A64 2.08468 0.00000 0.00001 0.00000 0.00001 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09869 -0.00001 -0.00002 0.00000 -0.00002 2.09867 A67 2.13994 0.00001 0.00003 -0.00001 0.00002 2.13996 A68 2.04409 0.00000 0.00000 0.00001 0.00001 2.04410 A69 2.09317 0.00000 0.00000 0.00000 -0.00001 2.09316 A70 2.08829 0.00000 -0.00001 0.00000 -0.00001 2.08828 A71 2.10170 0.00000 0.00002 0.00000 0.00002 2.10172 A72 2.06980 0.00000 0.00001 0.00000 0.00001 2.06981 A73 2.07587 0.00000 -0.00001 0.00000 -0.00001 2.07585 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11926 0.00000 0.00001 0.00000 0.00001 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00001 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 -0.00001 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 -0.00001 2.14758 A84 3.14079 0.00000 0.00002 0.00001 0.00003 3.14082 A85 3.14275 0.00000 -0.00002 -0.00004 -0.00006 3.14269 D1 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00007 D2 3.12818 0.00000 0.00006 0.00003 0.00009 3.12826 D3 0.00825 0.00000 -0.00004 0.00000 -0.00004 0.00820 D4 -3.11215 0.00000 0.00004 -0.00001 0.00003 -3.11211 D5 1.24447 0.00000 -0.00006 0.00003 -0.00003 1.24444 D6 -0.87049 0.00000 -0.00002 0.00002 0.00000 -0.87049 D7 -2.97047 0.00000 -0.00006 0.00004 -0.00002 -2.97049 D8 0.00564 0.00000 0.00003 0.00000 0.00002 0.00567 D9 3.08529 0.00000 -0.00009 0.00001 -0.00008 3.08522 D10 -0.00695 0.00000 -0.00005 0.00002 -0.00003 -0.00699 D11 3.14064 0.00000 0.00000 -0.00002 -0.00001 3.14063 D12 -3.07981 0.00000 0.00008 0.00000 0.00008 -3.07973 D13 0.06779 0.00000 0.00013 -0.00003 0.00010 0.06789 D14 -1.59331 0.00000 0.00011 -0.00008 0.00003 -1.59329 D15 2.54800 0.00000 0.00010 -0.00009 0.00001 2.54801 D16 0.50341 0.00000 0.00011 -0.00009 0.00002 0.50343 D17 1.47278 0.00000 -0.00003 -0.00007 -0.00010 1.47268 D18 -0.66909 0.00000 -0.00005 -0.00007 -0.00012 -0.66921 D19 -2.71368 0.00000 -0.00003 -0.00008 -0.00011 -2.71379 D20 -0.00272 0.00000 0.00001 -0.00002 -0.00001 -0.00273 D21 3.13204 0.00000 -0.00003 0.00001 -0.00002 3.13202 D22 -0.00125 0.00000 -0.00004 0.00003 -0.00001 -0.00126 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13588 D24 0.00486 0.00000 0.00005 -0.00003 0.00003 0.00489 D25 3.14017 0.00000 0.00000 0.00001 0.00001 3.14017 D26 -0.00811 0.00000 0.00001 0.00000 0.00001 -0.00810 D27 -3.13630 0.00000 -0.00003 -0.00003 -0.00006 -3.13636 D28 0.01488 0.00000 -0.00004 0.00000 -0.00004 0.01484 D29 -3.13718 0.00000 0.00003 0.00002 0.00005 -3.13713 D30 0.94170 0.00000 0.00001 0.00002 0.00003 0.94172 D31 3.06485 0.00000 0.00001 0.00003 0.00004 3.06489 D32 -1.10224 0.00000 0.00003 0.00001 0.00004 -1.10220 D33 3.06786 0.00000 0.00003 0.00002 0.00005 3.06791 D34 -1.09217 0.00000 0.00003 0.00003 0.00006 -1.09211 D35 1.02392 0.00000 0.00005 0.00002 0.00007 1.02399 D36 -1.12001 0.00000 0.00005 0.00003 0.00007 -1.11994 D37 1.00314 0.00000 0.00005 0.00004 0.00009 1.00323 D38 3.11923 0.00001 0.00007 0.00002 0.00009 3.11933 D39 -1.03717 0.00000 -0.00002 0.00000 -0.00002 -1.03719 D40 1.09452 0.00000 0.00001 0.00001 0.00002 1.09454 D41 -3.12570 0.00000 -0.00004 0.00001 -0.00003 -3.12572 D42 3.13166 0.00000 -0.00002 0.00000 -0.00002 3.13164 D43 -1.01984 0.00000 0.00002 0.00001 0.00002 -1.01981 D44 1.04313 0.00000 -0.00004 0.00001 -0.00003 1.04310 D45 1.02738 0.00000 -0.00002 0.00000 -0.00002 1.02736 D46 -3.12412 0.00000 0.00001 0.00001 0.00002 -3.12410 D47 -1.06115 0.00000 -0.00004 0.00001 -0.00003 -1.06118 D48 -0.03127 0.00000 0.00005 0.00002 0.00007 -0.03121 D49 -3.13941 0.00000 -0.00001 0.00001 0.00000 -3.13941 D50 2.04152 0.00000 0.00005 0.00002 0.00007 2.04159 D51 -1.06662 0.00000 -0.00001 0.00001 0.00000 -1.06662 D52 -2.13259 0.00000 0.00002 0.00002 0.00004 -2.13255 D53 1.04246 0.00000 -0.00004 0.00001 -0.00003 1.04243 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00485 D55 3.10198 0.00000 -0.00001 0.00000 -0.00001 3.10197 D56 -1.08961 0.00000 0.00001 0.00000 0.00001 -1.08960 D57 -1.13364 0.00000 -0.00001 0.00000 -0.00001 -1.13364 D58 0.96349 0.00000 -0.00002 0.00000 -0.00001 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08272 0.00000 0.00000 -0.00001 -0.00001 3.08271 D61 -1.10334 0.00000 0.00000 -0.00001 -0.00001 -1.10335 D62 0.98826 0.00000 0.00002 -0.00001 0.00000 0.98826 D63 2.36776 0.00000 0.00002 -0.00005 -0.00004 2.36772 D64 -0.78845 0.00000 0.00006 -0.00002 0.00004 -0.78841 D65 -1.76720 0.00000 0.00005 -0.00006 0.00000 -1.76720 D66 1.35979 0.00000 0.00009 -0.00003 0.00007 1.35985 D67 0.30773 0.00000 0.00006 -0.00005 0.00001 0.30774 D68 -2.84847 0.00000 0.00010 -0.00002 0.00009 -2.84839 D69 -0.01465 0.00000 0.00005 0.00001 0.00006 -0.01459 D70 3.13831 0.00000 -0.00002 -0.00002 -0.00004 3.13827 D71 3.10364 0.00000 -0.00003 0.00001 -0.00003 3.10362 D72 -0.02659 0.00000 -0.00010 -0.00002 -0.00012 -0.02671 D73 2.83212 0.00000 0.00000 0.00004 0.00004 2.83216 D74 -0.30783 0.00000 0.00004 0.00006 0.00010 -0.30773 D75 -0.32135 0.00000 0.00008 0.00006 0.00014 -0.32121 D76 2.82188 0.00000 0.00011 0.00009 0.00020 2.82208 D77 3.13138 0.00000 -0.00003 0.00001 -0.00001 3.13137 D78 -0.02960 0.00000 0.00006 0.00002 0.00008 -0.02952 D79 -0.01184 0.00000 -0.00006 -0.00001 -0.00007 -0.01191 D80 3.11036 0.00000 0.00003 0.00000 0.00002 3.11038 D81 -3.13498 0.00000 0.00000 -0.00004 -0.00004 -3.13502 D82 0.00073 0.00000 0.00001 0.00000 0.00001 0.00074 D83 0.00822 0.00000 0.00003 -0.00001 0.00001 0.00824 D84 -3.13925 0.00000 0.00004 0.00002 0.00007 -3.13918 D85 0.00724 0.00000 0.00003 0.00003 0.00006 0.00730 D86 3.13896 0.00000 0.00005 0.00002 0.00007 3.13903 D87 -3.11522 0.00000 -0.00005 0.00002 -0.00003 -3.11524 D88 0.01651 0.00000 -0.00003 0.00001 -0.00002 0.01649 D89 3.13884 0.00000 0.00007 -0.00004 0.00002 3.13887 D90 0.00108 0.00000 0.00002 -0.00002 0.00000 0.00107 D91 0.00709 0.00000 0.00005 -0.00003 0.00001 0.00710 D92 -3.13068 0.00000 0.00000 -0.00001 -0.00001 -3.13069 D93 3.14079 0.00000 -0.00009 0.00002 -0.00008 3.14071 D94 0.00189 0.00000 -0.00004 0.00001 -0.00003 0.00185 D95 -0.00464 0.00000 -0.00005 -0.00001 -0.00005 -0.00469 D96 3.13965 0.00000 0.00000 -0.00001 -0.00001 3.13964 D97 -0.00008 0.00000 0.00002 0.00002 0.00005 -0.00003 D98 -3.13577 0.00000 0.00001 -0.00001 -0.00001 -3.13577 D99 3.13881 0.00000 -0.00003 0.00003 0.00000 3.13881 D100 0.00313 0.00000 -0.00004 -0.00001 -0.00005 0.00307 D101 -3.10862 0.00000 -0.00003 0.00000 -0.00003 -3.10865 D102 0.02611 0.00000 -0.00003 -0.00001 -0.00005 0.02607 D103 0.00131 0.00000 0.00003 0.00001 0.00004 0.00135 D104 3.13604 0.00000 0.00002 0.00000 0.00002 3.13606 D105 -0.02357 0.00000 -0.00003 0.00001 -0.00002 -0.02359 D106 3.10727 0.00000 0.00002 0.00000 0.00002 3.10728 D107 -3.13269 0.00000 -0.00008 -0.00001 -0.00009 -3.13278 D108 -0.00186 0.00000 -0.00004 -0.00001 -0.00005 -0.00191 D109 3.13989 0.00000 -0.00008 -0.00002 -0.00010 3.13979 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00521 0.00000 -0.00007 -0.00001 -0.00008 0.00513 D112 -3.13459 0.00000 0.00001 0.00001 0.00002 -3.13457 D113 -3.14083 0.00000 0.00006 0.00001 0.00007 -3.14076 D114 -0.00021 0.00000 0.00008 0.00001 0.00010 -0.00011 D115 -0.00103 0.00000 -0.00003 -0.00001 -0.00003 -0.00107 D116 3.13959 0.00000 0.00000 0.00000 -0.00001 3.13958 D117 0.00052 0.00000 0.00002 0.00000 0.00002 0.00054 D118 3.14120 0.00000 0.00003 0.00001 0.00003 3.14123 D119 -3.14009 0.00000 0.00000 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13197 0.00000 0.00005 0.00000 0.00005 3.13203 D122 0.00095 0.00000 0.00001 0.00001 0.00002 0.00097 D123 -0.00872 0.00000 0.00005 0.00000 0.00005 -0.00868 D124 -3.13975 0.00000 0.00001 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000725 0.000006 NO RMS Displacement 0.000169 0.000004 NO Predicted change in Energy=-6.617864D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991747 7.926040 6.672900 2 9 0 -2.016722 10.808394 2.836461 3 9 0 2.401809 9.484244 -0.008829 4 8 0 1.073557 8.395180 4.459993 5 7 0 1.118808 11.162715 5.088452 6 7 0 2.141120 10.899758 5.933463 7 7 0 2.716637 12.529590 4.474659 8 7 0 -0.509379 7.358161 6.484831 9 7 0 3.786726 4.284939 11.984547 10 6 0 3.070449 11.743934 5.526182 11 6 0 1.482732 12.129541 4.227249 12 6 0 -0.105863 10.394582 5.141475 13 6 0 -0.065413 9.168561 4.188105 14 6 0 -1.363904 8.315537 4.368347 15 6 0 -1.368294 7.099407 3.430959 16 6 0 -1.496654 7.856801 5.797001 17 6 0 -2.208039 7.237008 8.038238 18 6 0 -0.889399 7.009057 7.764255 19 6 0 2.996930 4.748079 11.272879 20 6 0 0.111130 6.432756 8.681725 21 6 0 -0.107176 6.404004 10.064302 22 6 0 0.833350 5.849575 10.917467 23 6 0 2.017868 5.320599 10.392508 24 6 0 2.251805 5.352542 9.013686 25 6 0 1.302028 5.905746 8.169077 26 6 0 0.056820 9.654378 2.746443 27 6 0 1.182305 9.332415 1.990229 28 6 0 1.304629 9.809471 0.695290 29 6 0 0.340813 10.608765 0.103135 30 6 0 -0.787656 10.936455 0.846346 31 6 0 -0.908128 10.458272 2.139738 32 1 0 4.035956 11.799348 6.008492 33 1 0 0.825774 12.505435 3.456115 34 1 0 0.919300 7.960236 5.317107 35 1 0 -2.220482 8.950649 4.131610 36 1 0 -2.756225 7.023548 8.943633 37 1 0 -1.010082 6.833059 10.484813 38 1 0 0.659194 5.832638 11.987155 39 1 0 3.171039 4.943677 8.610117 40 1 0 1.477365 5.927351 7.100003 41 1 0 1.958694 8.715575 2.422261 42 1 0 0.471832 10.964783 -0.911424 43 1 0 -1.573595 11.558413 0.434897 44 1 0 -0.944848 11.045763 4.893681 45 1 0 -0.215920 10.058773 6.173042 46 1 0 -0.485699 6.482550 3.612119 47 1 0 -2.261900 6.493590 3.598079 48 1 0 -1.360910 7.421116 2.387147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896621 0.000000 3 F 8.727196 5.419637 0.000000 4 O 4.652284 4.243734 4.787555 0.000000 5 N 5.466553 3.876669 5.517756 2.838355 0.000000 6 N 5.977967 5.185309 6.114121 3.095758 1.352151 7 N 7.655755 5.296310 5.429080 4.448963 2.190467 8 N 2.553431 5.242785 7.427170 2.771473 4.367551 9 N 9.349808 12.646065 13.145030 8.993013 10.098401 10 C 7.255446 5.830022 6.015781 4.042090 2.082865 11 C 6.608448 3.990727 5.078056 3.763914 1.344940 12 C 4.094788 3.022534 5.800238 2.419309 1.446603 13 C 4.035033 2.885065 4.878637 1.403315 2.487902 14 C 2.848253 2.997863 5.891192 2.440483 3.845626 15 C 3.718750 3.811885 5.633228 2.949674 5.044148 16 C 1.734156 4.212739 7.180128 2.946765 4.274547 17 C 1.718462 6.312677 9.542330 4.991400 5.931301 18 C 2.540036 6.323683 8.796557 4.085667 5.333450 19 C 8.192893 11.534178 12.249994 7.963424 9.106153 20 C 3.986618 7.605332 9.491286 4.753987 6.024910 21 C 4.705204 8.676791 10.828243 6.063595 6.993386 22 C 6.079426 9.900275 11.621308 6.945269 7.892297 23 C 6.761660 10.172888 11.210314 6.748296 7.941765 24 C 6.292616 9.281420 9.924677 5.601967 7.102764 25 C 4.975604 7.967864 8.994070 4.472894 6.095863 26 C 5.262886 2.374749 3.622077 2.357029 2.981259 27 C 6.428686 3.623313 2.346588 2.643855 3.599030 28 C 7.598551 4.076007 1.343637 4.028226 4.600617 29 C 7.839948 3.615093 2.350487 4.941567 5.075976 30 C 6.918768 2.342554 3.607344 4.793813 4.656315 31 C 5.594928 1.355356 4.064573 3.683341 3.646865 32 H 8.051866 6.904975 6.651187 4.770955 3.124344 33 H 6.774366 3.368042 4.859765 4.238321 2.133844 34 H 4.139521 4.783914 5.734633 0.973455 3.216825 35 H 2.846547 2.273795 6.228445 3.356646 4.118208 36 H 2.454830 7.222844 10.621060 6.054059 6.856457 37 H 4.433089 8.678358 11.348405 6.563553 7.238702 38 H 6.778865 10.754250 12.659959 7.962191 8.730010 39 H 7.115281 9.728456 9.772137 5.791013 7.435738 40 H 4.914279 7.362813 8.002598 3.636330 5.619959 41 H 6.572532 4.511694 2.587933 2.244655 3.715169 42 H 8.874250 4.501556 2.594511 5.984735 6.037903 43 H 7.356492 2.554682 4.505876 5.763233 5.390843 44 H 4.133774 2.331826 6.137839 3.359707 2.076124 45 H 3.536046 3.864919 6.737812 2.713822 2.043654 46 H 4.210977 4.653881 5.518979 2.609276 5.163134 47 H 3.469743 4.388360 6.610898 3.934998 5.954085 48 H 4.613270 3.479313 4.914799 3.342472 5.238856 6 7 8 9 10 6 N 0.000000 7 N 2.261788 0.000000 8 N 4.457809 6.418072 0.000000 9 N 9.114794 11.203472 7.625489 0.000000 10 C 1.319910 1.359463 5.741880 9.892428 0.000000 11 C 2.203862 1.320519 5.641919 11.270396 2.087287 12 C 2.435443 3.601306 3.344740 9.965321 3.472421 13 C 3.303347 4.372463 2.957973 9.973627 4.272777 14 C 4.627417 5.866887 2.475134 10.038985 5.723459 15 C 5.746406 6.874798 3.182895 10.375902 6.757516 16 C 4.744640 6.429258 1.302483 8.885832 6.003463 17 C 6.063085 8.059960 2.305038 7.760494 7.381412 18 C 5.260551 7.368936 1.379570 6.862786 6.565700 19 C 8.190539 10.336647 6.483219 1.159633 9.053834 20 C 5.623869 7.852354 2.463280 5.388113 6.850082 21 C 6.506187 8.760185 3.726231 4.831175 7.694588 22 C 7.214908 9.469907 4.871038 3.508444 8.295422 23 C 7.143198 9.353008 5.080214 2.595388 8.127009 24 C 6.345993 8.504637 4.247559 3.510239 7.326851 25 C 5.535540 7.715255 2.868343 4.833069 6.648056 26 C 4.006542 4.281145 4.423656 11.317492 4.601647 27 C 4.350285 4.329953 5.192390 11.495495 4.677977 28 C 5.415432 4.865845 6.543572 12.811268 5.495252 29 C 6.108888 5.333323 7.212164 13.893633 6.176485 30 C 5.870080 5.289878 6.683872 13.755986 6.118649 31 C 4.887246 4.783423 5.352524 12.532835 5.380521 32 H 2.098879 2.150930 6.372685 9.604254 1.080692 33 H 3.231963 2.147877 6.119656 12.209748 3.147003 34 H 3.242457 4.981881 1.940927 8.135398 4.357468 35 H 5.105808 6.107507 3.316857 10.932704 6.143389 36 H 6.933261 8.957703 3.347535 7.717341 8.240822 37 H 6.868981 9.080796 4.065254 5.634846 8.084272 38 H 8.032372 10.272285 5.828238 3.489533 9.083047 39 H 6.610605 8.651853 4.887949 3.492819 7.467547 40 H 5.150361 7.212336 2.524442 5.647073 6.232774 41 H 4.139139 4.396990 4.943525 10.696240 4.476749 42 H 7.045795 6.041329 8.287043 14.896809 6.985890 43 H 6.668371 5.972349 7.441530 14.663931 6.893675 44 H 3.259703 3.972882 4.039777 10.880116 4.124332 45 H 2.514019 4.193964 2.734344 9.117671 3.749456 46 H 5.639197 6.896784 3.003287 9.653013 6.632646 47 H 6.652437 7.873215 3.485993 10.573403 7.727719 48 H 6.077954 6.861531 4.185699 11.333307 6.940983 11 12 13 14 15 11 C 0.000000 12 C 2.523792 0.000000 13 C 3.341510 1.553601 0.000000 14 C 4.761290 2.550064 1.564039 0.000000 15 C 5.836495 3.921450 2.559720 1.535476 0.000000 16 C 5.440328 2.967212 2.521450 1.506358 2.487625 17 C 7.216808 4.772909 4.810953 3.917128 4.685203 18 C 6.660088 4.353697 4.258081 3.669364 4.360615 19 C 10.315991 8.894067 8.894528 8.911576 9.277911 20 C 7.360503 5.317567 5.263879 4.932121 5.495787 21 C 8.329512 6.337108 6.494167 6.138178 6.787875 22 C 9.198841 7.409540 7.556967 7.334839 7.902982 23 C 9.201004 7.604530 7.592199 7.529711 7.943137 24 C 8.332417 6.780471 6.574019 6.590286 6.879208 25 C 7.369280 5.594478 5.325786 5.230663 5.568232 26 C 3.217522 2.512080 1.526220 2.538016 3.004560 27 C 3.594221 3.566220 2.532648 3.629417 3.683420 28 C 4.229561 4.701107 3.806250 4.779567 4.687520 29 C 4.541482 5.062635 4.350424 5.133906 5.129430 30 C 4.243657 4.382534 3.848953 4.427840 4.662649 31 C 3.587068 3.107750 2.563070 3.125019 3.627805 32 H 3.130623 4.458671 5.201545 6.632157 7.611769 33 H 1.080527 2.857287 3.530545 4.814780 5.834355 34 H 4.346073 2.647234 1.924670 2.497880 3.087340 35 H 4.881423 2.752523 2.166795 1.092308 2.155048 36 H 8.141511 5.731029 5.869974 4.953891 5.685217 37 H 8.568778 6.484853 6.781998 6.303498 7.067964 38 H 10.027230 8.261960 8.513438 8.264621 8.883913 39 H 8.584669 7.244441 6.919425 7.065957 7.216397 40 H 6.835196 5.128216 4.622203 4.608491 4.788881 41 H 3.890975 3.804680 2.724044 3.871298 3.833839 42 H 5.365123 6.107082 5.433254 6.185824 6.097826 43 H 4.904004 5.065631 4.698146 5.102181 5.375990 44 H 2.740776 1.090566 2.189779 2.811711 4.229963 45 H 3.310530 1.090418 2.180620 2.759288 4.195811 46 H 6.011790 4.217488 2.779039 2.168633 1.091928 47 H 6.795739 4.716811 3.511147 2.172371 1.092463 48 H 5.800133 4.242990 2.824062 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431739 0.000000 18 C 2.226548 1.365958 0.000000 19 C 7.735740 6.614330 5.703158 0.000000 20 C 3.596457 2.537605 1.474765 4.228481 0.000000 21 C 4.717109 3.035202 2.503633 3.719976 1.400000 22 C 5.973026 4.411913 3.775580 2.453709 2.420793 23 C 6.316871 5.203220 4.267412 1.435756 2.792726 24 C 5.537988 4.938919 3.764609 2.454494 2.420651 25 C 4.155235 3.756321 2.486670 3.721085 1.399567 26 C 3.866583 6.243105 5.750781 10.267235 6.753471 27 C 4.883213 7.243174 6.559674 10.510784 7.370994 28 C 6.139020 8.536703 7.913681 11.847657 8.752702 29 C 6.585568 8.990621 8.553601 12.890531 9.543795 30 C 5.873324 8.211377 7.955644 12.701641 9.082086 31 C 4.526542 6.845335 6.597925 11.457313 7.748629 32 H 6.796923 7.995142 7.091453 8.860798 7.165943 33 H 5.699405 7.612897 7.191109 11.224628 8.043329 34 H 2.465325 4.208071 3.188207 7.078539 3.782458 35 H 2.119896 4.265966 4.328703 9.791869 5.699101 36 H 3.490290 1.079728 2.208208 6.610744 2.939278 37 H 4.822901 2.753907 2.728914 4.585230 2.160667 38 H 6.860242 5.078112 4.649192 2.674223 3.403878 39 H 6.179584 5.875448 4.633404 2.675607 3.403752 40 H 3.776954 4.022150 2.685683 4.594850 2.150321 41 H 4.905690 7.147519 6.289733 9.754609 6.914164 42 H 7.650978 10.058552 9.631621 13.909736 10.615926 43 H 6.516135 8.768572 8.653569 13.591622 9.854990 44 H 3.360053 5.098089 4.953611 9.792477 6.061699 45 H 2.574950 3.925539 3.505182 8.033319 4.421363 46 H 2.772059 4.808971 4.204809 8.592109 5.104860 47 H 2.698000 4.502287 4.416615 9.465973 5.610564 48 H 3.440255 5.717198 5.413447 10.251445 6.539531 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407758 1.399457 0.000000 24 C 2.788218 2.425580 1.398892 0.000000 25 C 2.413710 2.788631 2.408001 1.386173 0.000000 26 C 8.008925 9.046831 9.004979 7.912148 6.708781 27 C 8.684987 9.588926 9.348321 8.143228 7.066438 28 C 10.068207 10.972501 10.709562 9.484570 8.431878 29 C 10.821532 11.825492 11.689671 10.520347 9.386253 30 C 10.294507 11.398749 11.425323 10.350065 9.126730 31 C 8.937411 10.065850 10.152110 9.127147 7.871671 32 H 7.919904 8.351917 8.078766 7.333191 6.846681 33 H 9.042455 9.998614 10.057659 9.169735 8.123714 34 H 5.100134 5.985508 5.825309 4.715966 3.535696 35 H 6.793254 8.061663 8.386878 7.535409 6.162844 36 H 2.942311 4.261371 5.271740 5.279919 4.280051 37 H 1.084508 2.133699 3.385932 3.872474 3.401234 38 H 2.147358 1.083906 2.156636 3.407114 3.872506 39 H 3.872196 3.407243 2.156105 1.083987 2.147858 40 H 3.394854 3.872187 3.391295 2.142975 1.083572 41 H 8.246937 9.035977 8.663383 7.405592 6.430572 42 H 11.899686 12.892583 12.728940 11.540076 10.427779 43 H 11.020152 12.176554 12.286698 11.257981 10.001969 44 H 6.998781 8.151586 8.473033 7.720479 6.495879 45 H 5.339575 6.428676 6.726365 6.025574 4.851387 46 H 6.463754 7.450413 7.320632 6.160176 4.928949 47 H 6.816370 7.973002 8.115207 7.141731 5.825904 48 H 7.845066 8.947115 8.939469 7.825709 6.543569 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405891 1.385429 0.000000 29 C 2.824640 2.428643 1.385084 0.000000 30 C 2.442792 2.786066 2.381295 1.390391 0.000000 31 C 1.394798 2.379037 2.720968 2.393796 1.384210 32 H 5.574530 5.511398 6.296815 7.067164 7.117553 33 H 3.037014 3.513402 3.888403 3.882656 3.446121 34 H 3.197233 3.608346 4.992929 5.876637 5.635538 35 H 2.756814 4.038590 4.997227 5.053533 4.097484 36 H 7.296550 8.318216 9.606616 10.029947 9.206094 37 H 8.305449 9.122022 10.490552 11.129246 10.477947 38 H 10.017949 10.604745 11.989079 12.811819 12.339366 39 H 8.140745 8.187734 9.476493 10.605288 10.576426 40 H 5.904419 6.147464 7.491399 8.494914 8.326444 41 H 2.145594 1.081629 2.146355 3.402948 3.867590 42 H 3.907607 3.404261 2.147050 1.083164 2.162607 43 H 3.409817 3.868994 3.377984 2.162605 1.083431 44 H 2.747712 3.986273 4.920880 4.979280 4.051862 45 H 3.461142 4.469737 5.690342 6.120149 5.428711 46 H 3.332299 3.678926 4.773004 5.479210 5.251471 47 H 4.011524 4.744118 5.669337 5.993615 5.429961 48 H 2.669552 3.206018 3.958752 4.274773 3.880760 31 32 33 34 35 31 C 0.000000 32 H 6.419478 0.000000 33 H 2.988334 4.161544 0.000000 34 H 4.435690 4.993029 4.912318 0.000000 35 H 2.821834 7.126063 4.729955 3.499221 0.000000 36 H 7.842562 8.806647 8.543691 5.247720 5.211172 37 H 9.099057 8.376394 9.216768 5.630118 6.805325 38 H 10.992025 9.096624 10.832018 7.005989 8.928837 39 H 9.429536 7.383546 9.446914 5.001386 8.073496 40 H 7.129099 6.497549 7.548091 2.760938 5.623679 41 H 3.366820 5.165822 4.088447 3.167178 4.521355 42 H 3.386803 7.828455 4.644812 6.929800 6.061145 43 H 2.135332 7.911388 3.972604 6.557239 4.569965 44 H 2.816149 5.159370 2.707830 3.629713 2.568559 45 H 4.111726 4.597295 3.801707 2.534799 3.068168 46 H 4.260600 7.379452 6.165991 2.657924 3.061186 47 H 4.436007 8.580451 6.759894 3.902068 2.514659 48 H 3.080672 7.836403 5.636894 3.751622 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336779 0.000000 38 H 4.727196 2.458527 0.000000 39 H 6.290433 4.956412 4.301628 0.000000 40 H 4.745936 4.297050 4.956070 2.473173 0.000000 41 H 8.223243 8.795581 10.074088 7.347554 5.466914 42 H 11.093955 12.212347 13.883349 11.584436 9.516816 43 H 9.714021 11.119682 13.085279 11.536919 9.243423 44 H 5.988440 7.000849 8.948017 8.245476 6.077263 45 H 4.831347 5.443096 7.240853 6.601138 4.560167 46 H 5.820053 6.901576 8.477877 6.381210 4.040693 47 H 5.394457 7.007809 8.907651 7.552454 5.154241 48 H 6.715093 8.126566 9.938020 8.087126 5.700715 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950597 2.519673 0.000000 44 H 4.468585 5.976018 4.531985 0.000000 45 H 4.538886 7.175202 6.084284 1.772639 0.000000 46 H 3.518128 6.439699 6.086267 4.761947 4.406868 47 H 4.912554 6.913789 6.010983 4.912788 4.850464 48 H 3.563233 5.176591 4.579710 4.426498 4.754076 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729779 0.0655160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5545743179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5121208572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000121 -0.000033 0.000050 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3086 745. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000136 0.000001651 -0.000000451 2 9 0.000000239 0.000001939 0.000000411 3 9 -0.000001074 -0.000000405 -0.000000461 4 8 -0.000001019 -0.000001136 0.000001471 5 7 0.000000553 -0.000000897 0.000005417 6 7 0.000000003 0.000000560 -0.000000605 7 7 0.000001796 -0.000000660 0.000006890 8 7 -0.000004312 0.000001199 0.000000043 9 7 0.000000890 -0.000005148 0.000000134 10 6 0.000003154 -0.000001240 -0.000004751 11 6 0.000001568 0.000000990 -0.000006785 12 6 -0.000000434 0.000000987 0.000000279 13 6 -0.000002519 -0.000001007 -0.000002580 14 6 0.000000308 0.000002988 -0.000000156 15 6 -0.000002201 -0.000001369 0.000000068 16 6 0.000003616 -0.000000977 0.000003031 17 6 0.000000762 -0.000001178 0.000002171 18 6 0.000000591 0.000001395 -0.000002448 19 6 -0.000000865 0.000000298 -0.000002698 20 6 0.000001275 0.000000040 -0.000000723 21 6 -0.000000296 -0.000002500 -0.000000033 22 6 -0.000001864 0.000000289 0.000000241 23 6 0.000001842 -0.000003200 -0.000001662 24 6 -0.000000317 -0.000002423 -0.000001351 25 6 -0.000002491 0.000001999 -0.000000714 26 6 0.000000694 0.000000899 -0.000001066 27 6 -0.000003711 0.000001818 0.000002426 28 6 -0.000000706 0.000003433 -0.000002867 29 6 0.000000371 -0.000000513 0.000001417 30 6 -0.000001156 0.000000743 0.000002124 31 6 0.000002939 0.000001264 -0.000000908 32 1 0.000000961 -0.000002180 0.000000253 33 1 0.000001139 0.000000015 0.000001897 34 1 0.000000804 -0.000000520 -0.000000574 35 1 0.000001132 -0.000000113 0.000001850 36 1 0.000000243 0.000000445 0.000000024 37 1 0.000000387 -0.000000608 -0.000000321 38 1 0.000000666 -0.000000850 -0.000000718 39 1 -0.000000788 -0.000002161 -0.000001774 40 1 -0.000001214 -0.000001494 -0.000000695 41 1 0.000000029 -0.000000739 -0.000000013 42 1 -0.000000473 0.000001342 0.000000507 43 1 0.000000160 0.000002015 0.000000740 44 1 0.000002190 -0.000000130 0.000001300 45 1 0.000000999 0.000000730 0.000000706 46 1 -0.000001698 0.000001541 0.000000148 47 1 -0.000001044 0.000001456 0.000000017 48 1 -0.000001262 0.000001409 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006890 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004320 RMS 0.000000934 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -5.86D-09 DEPred=-6.62D-09 R= 8.86D-01 Trust test= 8.86D-01 RLast= 6.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00001 0.00081 0.00231 0.00337 Eigenvalues --- 0.00440 0.00561 0.00654 0.00785 0.00984 Eigenvalues --- 0.01214 0.01297 0.01312 0.01613 0.01653 Eigenvalues --- 0.01761 0.01882 0.01929 0.01976 0.02042 Eigenvalues --- 0.02104 0.02125 0.02140 0.02179 0.02234 Eigenvalues --- 0.02254 0.02331 0.02367 0.02536 0.02618 Eigenvalues --- 0.02736 0.02843 0.03380 0.03550 0.03850 Eigenvalues --- 0.04217 0.04430 0.04665 0.04903 0.05168 Eigenvalues --- 0.05395 0.05490 0.05523 0.06147 0.06509 Eigenvalues --- 0.06915 0.07258 0.07794 0.08539 0.10820 Eigenvalues --- 0.10980 0.11629 0.12856 0.13086 0.13579 Eigenvalues --- 0.13755 0.14128 0.14478 0.14679 0.14808 Eigenvalues --- 0.15207 0.15725 0.15843 0.15885 0.15914 Eigenvalues --- 0.16209 0.16993 0.17151 0.18429 0.18720 Eigenvalues --- 0.18921 0.20432 0.20849 0.21379 0.21668 Eigenvalues --- 0.22176 0.22456 0.22765 0.23181 0.23405 Eigenvalues --- 0.23885 0.24386 0.24569 0.25388 0.25568 Eigenvalues --- 0.26155 0.27479 0.27846 0.28866 0.29793 Eigenvalues --- 0.30309 0.30683 0.31294 0.31877 0.32910 Eigenvalues --- 0.33614 0.33828 0.34080 0.34300 0.34457 Eigenvalues --- 0.35083 0.35157 0.35295 0.35492 0.35503 Eigenvalues --- 0.35620 0.35682 0.35705 0.35958 0.36376 Eigenvalues --- 0.36616 0.36873 0.37468 0.37766 0.38051 Eigenvalues --- 0.39664 0.41044 0.41881 0.42390 0.43163 Eigenvalues --- 0.43469 0.44187 0.45465 0.45776 0.45967 Eigenvalues --- 0.46875 0.47646 0.48169 0.48404 0.49228 Eigenvalues --- 0.49898 0.51640 0.52705 0.54549 0.58831 Eigenvalues --- 0.60117 0.63856 1.23406 Eigenvalue 1 is 8.46D-10 Eigenvector: D62 D68 D60 D59 D66 1 0.21746 -0.21324 0.21092 0.20481 -0.20479 D57 D61 D58 D67 D65 1 0.19827 0.19604 0.18339 -0.18247 -0.17402 Eigenvalue 2 is 5.07D-06 Eigenvector: D76 D48 D50 D75 D55 1 0.21754 -0.20810 -0.20232 0.20232 0.18740 D52 D58 D56 A85 D54 1 -0.17135 0.17082 0.17056 -0.16430 0.15788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-4.60684578D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01697 0.00385 0.52005 0.51795 -0.05882 Iteration 1 RMS(Cart)= 0.00005240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46134 0.00000 -0.00001 0.00000 -0.00001 2.46133 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93588 0.00000 0.00001 0.00000 0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 -0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00001 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64480 0.00000 -0.00001 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00001 0.00000 0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 -0.00001 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61808 0.00000 0.00001 0.00000 0.00001 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00001 2.25785 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00001 0.00000 0.00001 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 -0.00001 0.00000 -0.00001 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20987 A15 1.95465 0.00000 0.00001 0.00000 0.00001 1.95466 A16 1.90276 0.00000 0.00000 0.00000 -0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 -0.00001 0.00000 0.00000 1.92935 A23 1.86862 0.00000 0.00000 0.00000 -0.00001 1.86861 A24 1.91566 0.00000 -0.00001 0.00000 -0.00001 1.91565 A25 1.90767 0.00000 -0.00001 0.00000 -0.00001 1.90767 A26 1.92725 0.00000 0.00002 0.00000 0.00002 1.92727 A27 1.94334 0.00000 0.00001 0.00000 0.00001 1.94335 A28 1.92682 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91511 0.00000 -0.00001 0.00000 -0.00001 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88969 0.00000 -0.00001 0.00000 -0.00001 1.88968 A33 1.92180 0.00000 -0.00001 0.00000 -0.00001 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 -0.00001 0.00000 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2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00001 0.00000 0.00001 2.13997 A68 2.04410 0.00000 -0.00001 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 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0.00000 -0.00002 3.13902 D87 -3.11524 0.00000 -0.00002 0.00000 -0.00002 -3.11526 D88 0.01649 0.00000 -0.00001 0.00000 -0.00001 0.01648 D89 3.13887 0.00000 0.00004 0.00000 0.00005 3.13891 D90 0.00107 0.00000 0.00002 0.00000 0.00002 0.00109 D91 0.00710 0.00000 0.00003 0.00001 0.00004 0.00714 D92 -3.13069 0.00000 0.00001 0.00000 0.00001 -3.13068 D93 3.14071 0.00000 -0.00002 -0.00001 -0.00003 3.14068 D94 0.00185 0.00000 -0.00001 0.00000 -0.00001 0.00184 D95 -0.00469 0.00000 0.00001 0.00000 0.00000 -0.00468 D96 3.13964 0.00000 0.00001 0.00000 0.00002 3.13966 D97 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00005 D98 -3.13577 0.00000 0.00001 0.00000 0.00001 -3.13576 D99 3.13881 0.00000 -0.00003 0.00000 -0.00003 3.13879 D100 0.00307 0.00000 0.00001 -0.00001 0.00000 0.00307 D101 -3.10865 0.00000 0.00000 -0.00001 -0.00001 -3.10865 D102 0.02607 0.00000 0.00001 -0.00001 0.00000 0.02607 D103 0.00135 0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.13606 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02359 0.00000 -0.00001 0.00000 0.00000 -0.02359 D106 3.10728 0.00000 0.00000 0.00001 0.00002 3.10730 D107 -3.13278 0.00000 0.00001 0.00000 0.00000 -3.13278 D108 -0.00191 0.00000 0.00001 0.00001 0.00002 -0.00188 D109 3.13979 0.00000 0.00002 0.00001 0.00002 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00001 0.00001 0.00001 0.00514 D112 -3.13457 0.00000 -0.00001 0.00000 -0.00001 -3.13458 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00013 D115 -0.00107 0.00000 0.00001 0.00001 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00097 0.00000 -0.00001 -0.00001 -0.00002 0.00095 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 -0.00001 -0.00001 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.323986D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991749 7.925996 6.672899 2 9 0 -2.016739 10.808374 2.836394 3 9 0 2.401854 9.484248 -0.008807 4 8 0 1.073550 8.395200 4.459992 5 7 0 1.118780 11.162746 5.088457 6 7 0 2.141091 10.899740 5.933447 7 7 0 2.716620 12.529629 4.474718 8 7 0 -0.509362 7.358205 6.484853 9 7 0 3.786678 4.284794 11.984523 10 6 0 3.070432 11.743917 5.526192 11 6 0 1.482712 12.129602 4.227283 12 6 0 -0.105892 10.394609 5.141455 13 6 0 -0.065426 9.168573 4.188095 14 6 0 -1.363908 8.315545 4.368357 15 6 0 -1.368310 7.099400 3.430986 16 6 0 -1.496642 7.856813 5.797017 17 6 0 -2.208034 7.236965 8.038238 18 6 0 -0.889383 7.009074 7.764265 19 6 0 2.996924 4.748026 11.272865 20 6 0 0.111150 6.432781 8.681734 21 6 0 -0.107132 6.404067 10.064315 22 6 0 0.833399 5.849638 10.917474 23 6 0 2.017887 5.320596 10.392499 24 6 0 2.251793 5.352493 9.013670 25 6 0 1.302018 5.905722 8.169071 26 6 0 0.056821 9.654384 2.746429 27 6 0 1.182325 9.332440 1.990240 28 6 0 1.304663 9.809482 0.695292 29 6 0 0.340840 10.608740 0.103109 30 6 0 -0.787647 10.936422 0.846299 31 6 0 -0.908125 10.458263 2.139698 32 1 0 4.035937 11.799295 6.008507 33 1 0 0.825746 12.505544 3.456181 34 1 0 0.919313 7.960277 5.317119 35 1 0 -2.220492 8.950649 4.131631 36 1 0 -2.756221 7.023462 8.943621 37 1 0 -1.010019 6.833157 10.484828 38 1 0 0.659271 5.832744 11.987168 39 1 0 3.170992 4.943567 8.610084 40 1 0 1.477324 5.927283 7.099991 41 1 0 1.958720 8.715617 2.422290 42 1 0 0.471863 10.964742 -0.911454 43 1 0 -1.573592 11.558358 0.434826 44 1 0 -0.944865 11.045789 4.893635 45 1 0 -0.215975 10.058814 6.173025 46 1 0 -0.485708 6.482553 3.612149 47 1 0 -2.261909 6.493581 3.598127 48 1 0 -1.360940 7.421092 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727216 5.419636 0.000000 4 O 4.652286 4.243744 4.787545 0.000000 5 N 5.466576 3.876705 5.517766 2.838367 0.000000 6 N 5.977959 5.185329 6.114082 3.095713 1.352147 7 N 7.655777 5.296367 5.429127 4.448978 2.190465 8 N 2.553428 5.242815 7.427171 2.771468 4.367528 9 N 9.349801 12.646146 13.145038 8.993057 10.098496 10 C 7.255446 5.830056 6.015756 4.042057 2.082863 11 C 6.608490 3.990786 5.078108 3.763951 1.344945 12 C 4.094819 3.022556 5.800237 2.419321 1.446604 13 C 4.035048 2.885076 4.878638 1.403317 2.487915 14 C 2.848250 2.997882 5.891214 2.440480 3.845626 15 C 3.718711 3.811888 5.633277 2.949682 5.044165 16 C 1.734157 4.212778 7.180140 2.946758 4.274539 17 C 1.718466 6.312744 9.542342 4.991407 5.931329 18 C 2.540034 6.323727 8.796555 4.085667 5.333447 19 C 8.192886 11.534239 12.249981 7.963447 9.106205 20 C 3.986614 7.605375 9.491274 4.753989 6.024909 21 C 4.705209 8.676829 10.828219 6.063585 6.993358 22 C 6.079428 9.900313 11.621277 6.945260 7.892275 23 C 6.761656 10.172936 11.210290 6.748304 7.941787 24 C 6.292603 9.281472 9.924666 5.601991 7.102820 25 C 4.975588 7.967910 8.994064 4.472915 6.095906 26 C 5.262914 2.374750 3.622079 2.357027 2.981276 27 C 6.428707 3.623310 2.346590 2.643847 3.599029 28 C 7.598582 4.076005 1.343638 4.028221 4.600627 29 C 7.839987 3.615091 2.350487 4.941564 5.076003 30 C 6.918815 2.342550 3.607345 4.793812 4.656349 31 C 5.594977 1.355356 4.064572 3.683344 3.646892 32 H 8.051846 6.905006 6.651146 4.770901 3.124339 33 H 6.774422 3.368121 4.859886 4.238392 2.133846 34 H 4.139532 4.783937 5.734623 0.973455 3.216812 35 H 2.846541 2.273828 6.228486 3.356643 4.118206 36 H 2.454836 7.222923 10.621073 6.054068 6.856500 37 H 4.433098 8.678386 11.348372 6.563527 7.238643 38 H 6.778873 10.754283 12.659918 7.962173 8.729965 39 H 7.115261 9.728515 9.772135 5.791053 7.435833 40 H 4.914253 7.362866 8.002611 3.636378 5.620045 41 H 6.572543 4.511695 2.587933 2.244643 3.715156 42 H 8.874289 4.501551 2.594514 5.984731 6.037934 43 H 7.356546 2.554679 4.505876 5.763236 5.390886 44 H 4.133839 2.331849 6.137824 3.359713 2.076118 45 H 3.536058 3.864932 6.737819 2.713847 2.043655 46 H 4.210933 4.653878 5.519013 2.609279 5.163146 47 H 3.469683 4.388370 6.610957 3.935003 5.954094 48 H 4.613236 3.479304 4.914869 3.342486 5.238887 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418040 0.000000 9 N 9.114877 11.203549 7.625495 0.000000 10 C 1.319911 1.359458 5.741814 9.892500 0.000000 11 C 2.203865 1.320521 5.641916 11.270494 2.087288 12 C 2.435434 3.601308 3.344736 9.965416 3.472418 13 C 3.303319 4.372486 2.957974 9.973680 4.272763 14 C 4.627374 5.866901 2.475138 10.038997 5.723433 15 C 5.746372 6.874839 3.182904 10.375880 6.757503 16 C 4.744589 6.429251 1.302480 8.885833 6.003423 17 C 6.063082 8.059975 2.305036 7.760480 7.381409 18 C 5.260509 7.368915 1.379566 6.862785 6.565656 19 C 8.190569 10.336669 6.483219 1.159634 9.053847 20 C 5.623830 7.852326 2.463276 5.388113 6.850033 21 C 6.506125 8.760119 3.726220 4.831177 7.694509 22 C 7.214854 9.469843 4.871027 3.508445 8.295346 23 C 7.143191 9.352996 5.080210 2.595390 8.126983 24 C 6.346021 8.504671 4.247560 3.510245 7.326866 25 C 5.535547 7.715277 2.868343 4.833075 6.648054 26 C 4.006516 4.281185 4.423666 11.317539 4.601639 27 C 4.350235 4.329978 5.192395 11.495524 4.677940 28 C 5.415398 4.865889 6.543582 12.811296 5.495231 29 C 6.108881 5.333396 7.212176 13.893671 6.176498 30 C 5.870087 5.289954 6.683889 13.756040 6.118677 31 C 4.887244 4.783477 5.352546 12.532895 5.380536 32 H 2.098874 2.150929 6.372592 9.604302 1.080692 33 H 3.231963 2.147883 6.119679 12.209851 3.147005 34 H 3.242383 4.981860 1.940929 8.135431 4.357402 35 H 5.105771 6.107526 3.316851 10.932712 6.143372 36 H 6.933278 8.957732 3.347532 7.717312 8.240837 37 H 6.868891 9.080697 4.065235 5.634851 8.084164 38 H 8.032297 10.272190 5.828225 3.489531 9.082945 39 H 6.610679 8.651939 4.887953 3.492834 7.467614 40 H 5.150412 7.212413 2.524451 5.647081 6.232822 41 H 4.139067 4.396994 4.943523 10.696257 4.476685 42 H 7.045795 6.041412 8.287055 14.896843 6.985912 43 H 6.668394 5.972438 7.441552 14.663994 6.893722 44 H 3.259704 3.972877 4.039792 10.880223 4.124333 45 H 2.514024 4.193959 2.734338 9.117787 3.749458 46 H 5.639152 6.896815 3.003291 9.652982 6.632619 47 H 6.652395 7.873248 3.485998 10.573352 7.727698 48 H 6.077935 6.861596 4.185708 11.333293 6.940989 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.341551 1.553609 0.000000 14 C 4.761321 2.550058 1.564035 0.000000 15 C 5.836552 3.921455 2.559725 1.535478 0.000000 16 C 5.440344 2.967214 2.521453 1.506360 2.487618 17 C 7.216847 4.772952 4.810975 3.917131 4.685172 18 C 6.660096 4.353716 4.258091 3.669364 4.360601 19 C 10.316042 8.894130 8.894560 8.911581 9.277893 20 C 7.360508 5.317590 5.263889 4.932121 5.495775 21 C 8.329484 6.337111 6.494167 6.138174 6.787865 22 C 9.198816 7.409550 7.556968 7.334834 7.902970 23 C 9.201025 7.604571 7.592217 7.529711 7.943119 24 C 8.332478 6.780535 6.574051 6.590288 6.879185 25 C 7.369331 5.594531 5.325812 5.230663 5.568210 26 C 3.217576 2.512083 1.526223 2.538033 3.004589 27 C 3.594261 3.566212 2.532647 3.629438 3.683470 28 C 4.229612 4.701107 3.806255 4.779595 4.687574 29 C 4.541553 5.062643 4.350430 5.133931 5.129466 30 C 4.243731 4.382547 3.848960 4.427863 4.662672 31 C 3.587128 3.107761 2.563078 3.125044 3.627830 32 H 3.130626 4.458662 5.201517 6.632114 7.611735 33 H 1.080525 2.857296 3.530617 4.814846 5.834458 34 H 4.346082 2.647239 1.924678 2.497892 3.087365 35 H 4.881455 2.752508 2.166792 1.092306 2.155050 36 H 8.141564 5.731086 5.870001 4.953893 5.685175 37 H 8.568717 6.484830 6.781982 6.303486 7.067952 38 H 10.027178 8.261954 8.513430 8.264614 8.883904 39 H 8.584773 7.244529 6.919470 7.065960 7.216365 40 H 6.835295 5.128298 4.622249 4.608495 4.788851 41 H 3.890999 3.804668 2.724042 3.871317 3.833895 42 H 5.365197 6.107092 5.433259 6.185848 6.097860 43 H 4.904084 5.065650 4.698155 5.102202 5.376004 44 H 2.740768 1.090563 2.189781 2.811717 4.229969 45 H 3.310531 1.090419 2.180629 2.759269 4.195805 46 H 6.011841 4.217490 2.779038 2.168628 1.091928 47 H 6.795789 4.716810 3.511151 2.172375 1.092462 48 H 5.800210 4.242999 2.824071 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365956 0.000000 19 C 7.735736 6.614319 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717102 3.035210 2.503633 3.719977 1.400001 22 C 5.973017 4.411915 3.775579 2.453710 2.420792 23 C 6.316864 5.203212 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764606 2.454499 2.420652 25 C 4.155226 3.756300 2.486662 3.721089 1.399564 26 C 3.866600 6.243134 5.750795 10.267262 6.753482 27 C 4.883226 7.243193 6.559678 10.510792 7.370993 28 C 6.139040 8.536729 7.913691 11.847663 8.752704 29 C 6.585592 8.990656 8.553617 12.890547 9.543804 30 C 5.873352 8.211423 7.955669 12.701673 9.082106 31 C 4.526574 6.845385 6.597955 11.457353 7.748655 32 H 6.796861 7.995113 7.091380 8.860779 7.165861 33 H 5.699447 7.612949 7.191136 11.224689 8.043351 34 H 2.465329 4.208084 3.188212 7.078555 3.782460 35 H 2.119892 4.265964 4.328695 9.791869 5.699092 36 H 3.490291 1.079727 2.208206 6.610723 2.939270 37 H 4.822888 2.753925 2.728912 4.585234 2.160664 38 H 6.860233 5.078122 4.649193 2.674222 3.403877 39 H 6.179576 5.875423 4.633397 2.675620 3.403751 40 H 3.776945 4.022119 2.685672 4.594856 2.150319 41 H 4.905696 7.147526 6.289728 9.754605 6.914151 42 H 7.651001 10.058587 9.631636 13.909750 10.615934 43 H 6.516167 8.768628 8.653601 13.591664 9.855018 44 H 3.360078 5.098163 4.953652 9.792553 6.061741 45 H 2.574936 3.925577 3.505201 8.033402 4.421396 46 H 2.772044 4.808931 4.204789 8.592083 5.104842 47 H 2.697990 4.502234 4.416590 9.465933 5.610541 48 H 3.440251 5.717172 5.413436 10.251431 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399462 0.000000 24 C 2.788223 2.425586 1.398893 0.000000 25 C 2.413711 2.788632 2.408002 1.386175 0.000000 26 C 8.008926 9.046830 9.004992 7.912172 6.708802 27 C 8.684973 9.588909 9.348316 8.143236 7.066447 28 C 10.068198 10.972486 10.709557 9.484577 8.431887 29 C 10.821534 11.825488 11.689675 10.520360 9.386266 30 C 10.294521 11.398760 11.425343 10.350092 9.126754 31 C 8.937430 10.065867 10.152137 9.127182 7.871702 32 H 7.919790 8.351804 8.078703 7.333173 6.846646 33 H 9.042440 9.998602 10.057693 9.169810 8.123781 34 H 5.100123 5.985496 5.825312 4.715986 3.535717 35 H 6.793240 8.061649 8.386871 7.535407 6.162838 36 H 2.942325 4.261377 5.271727 5.279891 4.280020 37 H 1.084507 2.133702 3.385939 3.872479 3.401232 38 H 2.147358 1.083906 2.156641 3.407119 3.872508 39 H 3.872201 3.407250 2.156109 1.083988 2.147859 40 H 3.394855 3.872188 3.391295 2.142977 1.083572 41 H 8.246912 9.035947 8.663365 7.405591 6.430572 42 H 11.899686 12.892577 12.728941 11.540086 10.427789 43 H 11.020176 12.176576 12.286726 11.258014 10.001998 44 H 6.998808 8.151616 8.473089 7.720552 6.495942 45 H 5.339584 6.428697 6.726426 6.025661 4.851461 46 H 6.463740 7.450396 7.320607 6.160144 4.928919 47 H 6.816353 7.972981 8.115173 7.141686 5.825863 48 H 7.845059 8.947105 8.939455 7.825691 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442794 2.786064 2.381294 1.390392 0.000000 31 C 1.394799 2.379033 2.720966 2.393794 1.384208 32 H 5.574509 5.511347 6.296782 7.067170 7.117577 33 H 3.037121 3.513506 3.888524 3.882794 3.446253 34 H 3.197239 3.608342 4.992928 5.876639 5.635546 35 H 2.756842 4.038624 4.997273 5.053580 4.097529 36 H 7.296584 8.318235 9.606644 10.029988 9.206148 37 H 8.305437 9.121997 10.490533 11.129238 10.477952 38 H 10.017941 10.604718 11.989055 12.811807 12.339371 39 H 8.140780 8.187755 9.476509 10.605308 10.576459 40 H 5.904457 6.147494 7.491425 8.494940 8.326478 41 H 2.145593 1.081631 2.146358 3.402948 3.867590 42 H 3.907609 3.404262 2.147049 1.083164 2.162606 43 H 3.409820 3.868993 3.377982 2.162604 1.083431 44 H 2.747704 3.986253 4.920866 4.979276 4.051865 45 H 3.461147 4.469738 5.690348 6.120159 5.428721 46 H 3.332314 3.678964 4.773042 5.479230 5.251480 47 H 4.011555 4.744172 5.669399 5.993662 5.429995 48 H 2.669589 3.206088 3.958825 4.274820 3.880785 31 32 33 34 35 31 C 0.000000 32 H 6.419486 0.000000 33 H 2.988443 4.161548 0.000000 34 H 4.435703 4.992937 4.912361 0.000000 35 H 2.821879 7.126033 4.730018 3.499227 0.000000 36 H 7.842620 8.806638 8.543752 5.247732 5.211171 37 H 9.099064 8.376255 9.216718 5.630093 6.805302 38 H 10.992035 9.096483 10.831977 7.005968 8.928820 39 H 9.429578 7.383585 9.447030 5.001421 8.073496 40 H 7.129141 6.497566 7.548207 2.760992 5.623678 41 H 3.366819 5.165738 4.088533 3.167166 4.521382 42 H 3.386801 7.828472 4.644948 6.929801 6.061193 43 H 2.135332 7.911434 3.972728 6.557251 4.570010 44 H 2.816151 5.159370 2.707808 3.629723 2.568557 45 H 4.111734 4.597292 3.801699 2.534819 3.068127 46 H 4.260612 7.379400 6.166089 2.657946 3.061182 47 H 4.436039 8.580407 6.759989 3.902089 2.514662 48 H 3.080696 7.836391 5.637023 3.751650 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727216 2.458533 0.000000 39 H 6.290395 4.956417 4.301637 0.000000 40 H 4.745891 4.297046 4.956072 2.473173 0.000000 41 H 8.223248 8.795544 10.074047 7.347568 5.466941 42 H 11.093995 12.212339 13.883335 11.584452 9.516839 43 H 9.714087 11.119698 13.085295 11.536956 9.243459 44 H 5.988531 7.000854 8.948034 8.245567 6.077345 45 H 4.831399 5.443070 7.240855 6.601253 4.560272 46 H 5.820001 6.901562 8.477864 6.381166 4.040652 47 H 5.394389 7.007795 8.907638 7.552394 5.154184 48 H 6.715056 8.126555 9.938012 8.087100 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950597 2.519670 0.000000 44 H 4.468563 5.976015 4.531998 0.000000 45 H 4.538886 7.175213 6.084298 1.772637 0.000000 46 H 3.518176 6.439716 6.086268 4.761949 4.406868 47 H 4.912611 6.913835 6.011008 4.912794 4.850446 48 H 3.563309 5.176634 4.579720 4.426502 4.754075 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774108 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322645 0.0729775 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507354720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082822486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000057 0.000012 -0.000033 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2379 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000050 0.000000425 0.000000867 2 9 0.000000440 0.000001530 0.000001414 3 9 -0.000000901 0.000000531 -0.000000039 4 8 -0.000001436 0.000000119 0.000000462 5 7 -0.000000875 -0.000001326 0.000000925 6 7 0.000001713 -0.000000210 -0.000000365 7 7 0.000001262 0.000000314 0.000000140 8 7 -0.000000805 0.000000378 -0.000001321 9 7 -0.000000486 -0.000001906 -0.000001577 10 6 0.000002541 -0.000002002 0.000000643 11 6 0.000001118 -0.000001175 0.000000491 12 6 0.000002002 -0.000000444 0.000000139 13 6 0.000000756 0.000001148 0.000000041 14 6 -0.000000021 0.000001248 0.000000107 15 6 -0.000000800 0.000000627 0.000000056 16 6 0.000000763 0.000001125 0.000001117 17 6 -0.000000315 0.000001116 0.000000128 18 6 0.000000290 -0.000000404 -0.000000018 19 6 0.000000277 -0.000003583 -0.000001934 20 6 0.000000322 -0.000000440 -0.000000212 21 6 0.000000961 -0.000001519 -0.000000896 22 6 0.000000839 -0.000001288 -0.000001209 23 6 -0.000001008 -0.000001129 -0.000000630 24 6 -0.000001194 -0.000001911 -0.000000680 25 6 -0.000000508 -0.000000376 -0.000000143 26 6 -0.000000912 0.000001785 -0.000000218 27 6 -0.000001030 0.000000921 0.000000009 28 6 -0.000000849 -0.000000067 -0.000000371 29 6 -0.000000663 0.000001217 0.000001144 30 6 0.000000259 0.000001231 0.000000936 31 6 0.000001040 -0.000000378 0.000000491 32 1 0.000001647 -0.000001567 -0.000000349 33 1 0.000001350 0.000000164 0.000000725 34 1 -0.000000307 -0.000000176 -0.000000298 35 1 -0.000000132 0.000001117 0.000000642 36 1 -0.000000229 0.000000662 0.000000834 37 1 0.000000244 -0.000000214 0.000000182 38 1 0.000000596 -0.000001500 -0.000000935 39 1 -0.000000852 -0.000001605 -0.000001185 40 1 -0.000000859 -0.000000828 -0.000000742 41 1 -0.000000928 -0.000000085 -0.000000665 42 1 -0.000000333 0.000001240 0.000000159 43 1 0.000000210 0.000001930 0.000001154 44 1 -0.000000067 0.000000902 0.000000489 45 1 0.000001059 0.000000594 -0.000000083 46 1 -0.000001494 0.000000979 -0.000000275 47 1 -0.000001616 0.000001282 0.000000251 48 1 -0.000001120 0.000001549 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001880 RMS 0.000000342 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= -5.43D-10 DEPred=-8.32D-10 R= 6.52D-01 Trust test= 6.52D-01 RLast= 3.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00001 0.00275 0.00412 0.00467 Eigenvalues --- 0.00572 0.00641 0.00846 0.01135 0.01231 Eigenvalues --- 0.01289 0.01571 0.01630 0.01709 0.01780 Eigenvalues --- 0.01929 0.01949 0.02017 0.02055 0.02099 Eigenvalues --- 0.02123 0.02160 0.02174 0.02250 0.02256 Eigenvalues --- 0.02289 0.02363 0.02404 0.02561 0.02739 Eigenvalues --- 0.02858 0.03256 0.03559 0.03641 0.04167 Eigenvalues --- 0.04424 0.04623 0.04863 0.05171 0.05264 Eigenvalues --- 0.05442 0.05603 0.06100 0.06216 0.06807 Eigenvalues --- 0.07120 0.07728 0.07843 0.08704 0.10992 Eigenvalues --- 0.11240 0.12541 0.13151 0.13330 0.13488 Eigenvalues --- 0.13998 0.14142 0.14703 0.15050 0.15303 Eigenvalues --- 0.15415 0.15704 0.15790 0.15963 0.16223 Eigenvalues --- 0.16572 0.17286 0.18075 0.18487 0.19436 Eigenvalues --- 0.20067 0.20933 0.21284 0.21577 0.21883 Eigenvalues --- 0.22158 0.22558 0.22932 0.23270 0.23546 Eigenvalues --- 0.23983 0.24611 0.25023 0.25740 0.26834 Eigenvalues --- 0.27537 0.27656 0.28240 0.28918 0.29994 Eigenvalues --- 0.30839 0.31071 0.32031 0.32659 0.33300 Eigenvalues --- 0.33856 0.34205 0.34295 0.34659 0.34791 Eigenvalues --- 0.35050 0.35202 0.35435 0.35483 0.35613 Eigenvalues --- 0.35684 0.35781 0.36067 0.36171 0.36416 Eigenvalues --- 0.36449 0.37157 0.37858 0.38422 0.39864 Eigenvalues --- 0.40640 0.41348 0.42646 0.43546 0.43731 Eigenvalues --- 0.44107 0.45198 0.45836 0.46181 0.46960 Eigenvalues --- 0.47747 0.48375 0.48693 0.49173 0.49493 Eigenvalues --- 0.51206 0.52149 0.52492 0.54591 0.58718 Eigenvalues --- 0.60831 0.64678 1.22977 Eigenvalue 1 is 3.55D-09 Eigenvector: D33 D60 D62 D36 D35 1 -0.20949 0.19082 0.19044 -0.18056 -0.17937 D57 D59 D107 D34 D18 1 0.17716 0.17679 -0.17444 -0.16228 0.15658 Eigenvalue 2 is 1.13D-05 Eigenvector: D55 D54 D58 D57 D56 1 0.26569 0.26067 0.26061 0.25559 0.24664 D59 D61 D60 D62 D13 1 0.24156 0.22209 0.21707 0.20303 0.16866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-5.71290098D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14304 0.02232 0.00346 0.47298 0.35820 Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73369 0.00000 0.00000 0.00001 0.00001 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 -0.00001 2.46132 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 -0.00001 -0.00001 2.93588 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00001 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71320 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00001 0.00002 0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.656205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991782 7.925992 6.672897 2 9 0 -2.016753 10.808353 2.836392 3 9 0 2.401882 9.484277 -0.008763 4 8 0 1.073539 8.395205 4.460010 5 7 0 1.118778 11.162741 5.088471 6 7 0 2.141102 10.899709 5.933444 7 7 0 2.716641 12.529585 4.474702 8 7 0 -0.509389 7.358222 6.484855 9 7 0 3.786703 4.284803 11.984470 10 6 0 3.070455 11.743864 5.526169 11 6 0 1.482721 12.129588 4.227290 12 6 0 -0.105903 10.394613 5.141453 13 6 0 -0.065437 9.168574 4.188104 14 6 0 -1.363923 8.315540 4.368359 15 6 0 -1.368294 7.099378 3.431013 16 6 0 -1.496671 7.856822 5.797021 17 6 0 -2.208061 7.236968 8.038238 18 6 0 -0.889404 7.009092 7.764265 19 6 0 2.996944 4.748041 11.272825 20 6 0 0.111137 6.432802 8.681726 21 6 0 -0.107141 6.404054 10.064309 22 6 0 0.833402 5.849630 10.917453 23 6 0 2.017897 5.320619 10.392466 24 6 0 2.251799 5.352548 9.013638 25 6 0 1.302016 5.905781 8.169053 26 6 0 0.056809 9.654372 2.746439 27 6 0 1.182316 9.332427 1.990259 28 6 0 1.304670 9.809485 0.695319 29 6 0 0.340857 10.608753 0.103133 30 6 0 -0.787643 10.936418 0.846313 31 6 0 -0.908137 10.458240 2.139701 32 1 0 4.035972 11.799221 6.008464 33 1 0 0.825752 12.505548 3.456203 34 1 0 0.919299 7.960266 5.317129 35 1 0 -2.220510 8.950630 4.131604 36 1 0 -2.756256 7.023458 8.943617 37 1 0 -1.010030 6.833124 10.484841 38 1 0 0.659282 5.832725 11.987149 39 1 0 3.171007 4.943649 8.610044 40 1 0 1.477328 5.927375 7.099975 41 1 0 1.958708 8.715608 2.422315 42 1 0 0.471895 10.964773 -0.911423 43 1 0 -1.573579 11.558367 0.434841 44 1 0 -0.944864 11.045799 4.893602 45 1 0 -0.216011 10.058829 6.173025 46 1 0 -0.485734 6.482498 3.612267 47 1 0 -2.261932 6.493599 3.598091 48 1 0 -1.360818 7.421045 2.387190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727225 5.419633 0.000000 4 O 4.652297 4.243739 4.787536 0.000000 5 N 5.466595 3.876726 5.517734 2.838356 0.000000 6 N 5.977983 5.185348 6.114023 3.095680 1.352151 7 N 7.655797 5.296387 5.429036 4.448943 2.190465 8 N 2.553429 5.242789 7.427158 2.771461 4.367515 9 N 9.349809 12.646112 13.144957 8.993007 10.098449 10 C 7.255471 5.830075 6.015662 4.042015 2.082865 11 C 6.608509 3.990812 5.078058 3.763934 1.344946 12 C 4.094840 3.022555 5.800209 2.419313 1.446607 13 C 4.035059 2.885071 4.878629 1.403317 2.487916 14 C 2.848257 2.997871 5.891216 2.440485 3.845637 15 C 3.718712 3.811898 5.633297 2.949669 5.044166 16 C 1.734157 4.212759 7.180143 2.946767 4.274543 17 C 1.718466 6.312732 9.542337 4.991405 5.931330 18 C 2.540036 6.323704 8.796537 4.085653 5.333429 19 C 8.192897 11.534208 12.249908 7.963401 9.106159 20 C 3.986617 7.605346 9.491238 4.753959 6.024877 21 C 4.705223 8.676822 10.828192 6.063568 6.993350 22 C 6.079438 9.900296 11.621230 6.945228 7.892251 23 C 6.761660 10.172900 11.210221 6.748254 7.941736 24 C 6.292601 9.281418 9.924587 5.601928 7.102748 25 C 4.975584 7.967855 8.993998 4.472856 6.095834 26 C 5.262916 2.374747 3.622076 2.357024 2.981286 27 C 6.428706 3.623305 2.346591 2.643839 3.599028 28 C 7.598585 4.076001 1.343639 4.028213 4.600613 29 C 7.839993 3.615089 2.350488 4.941557 5.075988 30 C 6.918813 2.342547 3.607346 4.793805 4.656347 31 C 5.594973 1.355355 4.064570 3.683338 3.646909 32 H 8.051876 6.905023 6.651032 4.770853 3.124342 33 H 6.774439 3.368156 4.859862 4.238389 2.133845 34 H 4.139546 4.783937 5.734612 0.973455 3.216819 35 H 2.846562 2.273813 6.228477 3.356651 4.118237 36 H 2.454834 7.222915 10.621070 6.054070 6.856509 37 H 4.433127 8.678404 11.348369 6.563532 7.238662 38 H 6.778887 10.754273 12.659873 7.962144 8.729947 39 H 7.115257 9.728446 9.772036 5.790976 7.435740 40 H 4.914246 7.362791 8.002531 3.636296 5.619944 41 H 6.572541 4.511688 2.587933 2.244633 3.715149 42 H 8.874298 4.501550 2.594517 5.984726 6.037911 43 H 7.356548 2.554677 4.505877 5.763229 5.390879 44 H 4.133880 2.331832 6.137772 3.359703 2.076119 45 H 3.536068 3.864916 6.737801 2.713854 2.043658 46 H 4.210868 4.653926 5.519136 2.609301 5.163169 47 H 3.469707 4.388325 6.610954 3.935019 5.954101 48 H 4.613274 3.479351 4.914818 3.342404 5.238855 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457722 6.418020 0.000000 9 N 9.114818 11.203485 7.625488 0.000000 10 C 1.319912 1.359457 5.741795 9.892434 0.000000 11 C 2.203866 1.320518 5.641900 11.270440 2.087287 12 C 2.435447 3.601307 3.344727 9.965392 3.472425 13 C 3.303309 4.372469 2.957961 9.973642 4.272745 14 C 4.627377 5.866897 2.475125 10.038971 5.723429 15 C 5.746349 6.874818 3.182871 10.375811 6.757471 16 C 4.744593 6.429248 1.302477 8.885825 6.003423 17 C 6.063089 8.059979 2.305035 7.760492 7.381418 18 C 5.260491 7.368895 1.379563 6.862788 6.565639 19 C 8.190512 10.336608 6.483215 1.159632 9.053784 20 C 5.623795 7.852290 2.463269 5.388117 6.849998 21 C 6.506117 8.760112 3.726221 4.831177 7.694504 22 C 7.214827 9.469816 4.871023 3.508447 8.295320 23 C 7.143130 9.352933 5.080199 2.595393 8.126918 24 C 6.345932 8.504580 4.247544 3.510249 7.326770 25 C 5.535461 7.715191 2.868326 4.833078 6.647964 26 C 4.006512 4.281173 4.423646 11.317491 4.601623 27 C 4.350213 4.329946 5.192374 11.495460 4.677901 28 C 5.415363 4.865834 6.543564 12.811226 5.495173 29 C 6.108851 5.333344 7.212160 13.893609 6.176447 30 C 5.870076 5.289933 6.683866 13.755987 6.118655 31 C 4.887252 4.783483 5.352520 12.532850 5.380538 32 H 2.098876 2.150928 6.372576 9.604231 1.080692 33 H 3.231964 2.147878 6.119665 12.209800 3.147001 34 H 3.242371 4.981846 1.940925 8.135385 4.357382 35 H 5.105800 6.107544 3.316850 10.932706 6.143393 36 H 6.933295 8.957747 3.347535 7.717340 8.240858 37 H 6.868913 9.080722 4.065250 5.634845 8.084191 38 H 8.032276 10.272172 5.828222 3.489532 9.082928 39 H 6.610563 8.651816 4.887934 3.492837 7.467484 40 H 5.150291 7.212290 2.524428 5.647083 6.232693 41 H 4.139032 4.396950 4.943503 10.696186 4.476631 42 H 7.045757 6.041346 8.287041 14.896778 6.985849 43 H 6.668382 5.972414 7.441532 14.663945 6.893699 44 H 3.259724 3.972872 4.039797 10.880221 4.124345 45 H 2.514052 4.193969 2.734335 9.117785 3.749483 46 H 5.639138 6.896830 3.003200 9.652842 6.632607 47 H 6.652397 7.873231 3.486027 10.573368 7.727685 48 H 6.077867 6.861527 4.185659 11.333171 6.940903 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341546 1.553603 0.000000 14 C 4.761328 2.550066 1.564041 0.000000 15 C 5.836553 3.921455 2.559726 1.535476 0.000000 16 C 5.440345 2.967219 2.521455 1.506359 2.487608 17 C 7.216850 4.772960 4.810974 3.917128 4.685153 18 C 6.660078 4.353707 4.258076 3.669353 4.360568 19 C 10.315991 8.894108 8.894525 8.911558 9.277829 20 C 7.360476 5.317573 5.263864 4.932102 5.495727 21 C 8.329477 6.337118 6.494158 6.138169 6.787826 22 C 9.198791 7.409543 7.556946 7.334820 7.902918 23 C 9.200971 7.604543 7.592177 7.529683 7.943054 24 C 8.332400 6.780486 6.573996 6.590249 6.879113 25 C 7.369255 5.594480 5.325759 5.230626 5.568146 26 C 3.217583 2.512076 1.526218 2.538026 3.004589 27 C 3.594254 3.566198 2.532639 3.629428 3.683462 28 C 4.229587 4.701085 3.806246 4.779590 4.687583 29 C 4.541527 5.062620 4.350423 5.133932 5.129493 30 C 4.243726 4.382528 3.848950 4.427856 4.662693 31 C 3.587149 3.107755 2.563071 3.125031 3.627835 32 H 3.130625 4.458672 5.201496 6.632107 7.611692 33 H 1.080523 2.857288 3.530622 4.814860 5.834479 34 H 4.346083 2.647252 1.924684 2.497896 3.087335 35 H 4.881480 2.752534 2.166802 1.092307 2.155049 36 H 8.141574 5.731100 5.870003 4.953893 5.685157 37 H 8.568738 6.484862 6.781997 6.303503 7.067936 38 H 10.027160 8.261954 8.513414 8.264604 8.883858 39 H 8.584670 7.244464 6.919401 7.065913 7.216285 40 H 6.835188 5.128220 4.622174 4.608445 4.788782 41 H 3.890984 3.804653 2.724032 3.871307 3.833877 42 H 5.365160 6.107065 5.433252 6.185852 6.097895 43 H 4.904073 5.065629 4.698147 5.102200 5.376037 44 H 2.740755 1.090564 2.189770 2.811727 4.229976 45 H 3.310531 1.090419 2.180627 2.759271 4.195800 46 H 6.011880 4.217502 2.779073 2.168625 1.091928 47 H 6.795785 4.716814 3.511153 2.172372 1.092462 48 H 5.800178 4.242980 2.824033 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431737 0.000000 18 C 2.226538 1.365960 0.000000 19 C 7.735731 6.614333 5.703161 0.000000 20 C 3.596443 2.537605 1.474763 4.228487 0.000000 21 C 4.717104 3.035222 2.503639 3.719978 1.400003 22 C 5.973013 4.411926 3.775580 2.453713 2.420792 23 C 6.316853 5.203221 4.267409 1.435761 2.792726 24 C 5.537964 4.938907 3.764602 2.454505 2.420651 25 C 4.155208 3.756304 2.486658 3.721095 1.399563 26 C 3.866592 6.243125 5.750774 10.267217 6.753450 27 C 4.883218 7.243179 6.559653 10.510733 7.370955 28 C 6.139036 8.536719 7.913669 11.847600 8.752668 29 C 6.585590 8.990650 8.553598 12.890491 9.543772 30 C 5.873341 8.211412 7.955646 12.701625 9.082073 31 C 4.526559 6.845373 6.597931 11.457311 7.748623 32 H 6.796863 7.995128 7.091367 8.860712 7.165829 33 H 5.699450 7.612949 7.191119 11.224642 8.043321 34 H 2.465341 4.208084 3.188199 7.078512 3.782431 35 H 2.119899 4.265979 4.328699 9.791865 5.699091 36 H 3.490289 1.079730 2.208216 6.610753 2.939287 37 H 4.822907 2.753949 2.728928 4.585230 2.160671 38 H 6.860232 5.078135 4.649195 2.674222 3.403877 39 H 6.179555 5.875427 4.633393 2.675624 3.403751 40 H 3.776920 4.022122 2.685668 4.594860 2.150318 41 H 4.905690 7.147512 6.289703 9.754540 6.914111 42 H 7.651002 10.058584 9.631620 13.909692 10.615903 43 H 6.516159 8.768620 8.653580 13.591620 9.854988 44 H 3.360094 5.098195 4.953664 9.792554 6.061746 45 H 2.574938 3.925581 3.505196 8.033400 4.421389 46 H 2.771987 4.808830 4.204680 8.591946 5.104717 47 H 2.698017 4.502266 4.416625 9.465955 5.610570 48 H 3.440248 5.717171 5.413397 10.251320 6.539454 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407760 1.399462 0.000000 24 C 2.788220 2.425583 1.398891 0.000000 25 C 2.413710 2.788630 2.408001 1.386174 0.000000 26 C 8.008911 9.046802 9.004944 7.912108 6.708742 27 C 8.684949 9.588869 9.348256 8.143162 7.066380 28 C 10.068174 10.972446 10.709494 9.484502 8.431821 29 C 10.821516 11.825454 11.689620 10.520290 9.386205 30 C 10.294506 11.398731 11.425292 10.350025 9.126692 31 C 8.937417 10.065842 10.152091 9.127119 7.871642 32 H 7.919791 8.351781 8.078637 7.333071 6.846553 33 H 9.042432 9.998578 10.057642 9.169739 8.123713 34 H 5.100107 5.985466 5.825265 4.715924 3.535655 35 H 6.793258 8.061658 8.386863 7.535383 6.162815 36 H 2.942349 4.261402 5.271752 5.279911 4.280038 37 H 1.084508 2.133695 3.385934 3.872476 3.401235 38 H 2.147356 1.083906 2.156641 3.407117 3.872506 39 H 3.872199 3.407248 2.156107 1.083988 2.147859 40 H 3.394855 3.872186 3.391293 2.142974 1.083572 41 H 8.246883 9.035901 8.663300 7.405512 6.430503 42 H 11.899669 12.892544 12.728885 11.540016 10.427730 43 H 11.020165 12.176551 12.286680 11.257951 10.001940 44 H 6.998842 8.151637 8.473084 7.720523 6.495910 45 H 5.339600 6.428703 6.726416 6.025633 4.851427 46 H 6.463615 7.450261 7.320467 6.160007 4.928788 47 H 6.816385 7.973008 8.115193 7.141703 5.825886 48 H 7.845006 8.947029 8.939349 7.825567 6.543443 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405891 1.385433 0.000000 29 C 2.824640 2.428643 1.385082 0.000000 30 C 2.442790 2.786061 2.381293 1.390393 0.000000 31 C 1.394796 2.379029 2.720963 2.393794 1.384206 32 H 5.574488 5.511297 6.296710 7.067108 7.117548 33 H 3.037144 3.513521 3.888522 3.882786 3.446264 34 H 3.197237 3.608333 4.992919 5.876634 5.635541 35 H 2.756831 4.038608 4.997258 5.053568 4.097511 36 H 7.296579 8.318226 9.606638 10.029986 9.206141 37 H 8.305447 9.121996 10.490534 11.129246 10.477962 38 H 10.017918 10.604683 11.989019 12.811779 12.339348 39 H 8.140700 8.187663 9.476415 10.605220 10.576375 40 H 5.904376 6.147407 7.491342 8.494861 8.326398 41 H 2.145589 1.081630 2.146357 3.402947 3.867587 42 H 3.907608 3.404263 2.147051 1.083164 2.162609 43 H 3.409816 3.868990 3.377981 2.162605 1.083432 44 H 2.747677 3.986219 4.920819 4.979224 4.051818 45 H 3.461142 4.469732 5.690334 6.120139 5.428700 46 H 3.332386 3.679048 4.773152 5.479348 5.251577 47 H 4.011528 4.744145 5.669377 5.993641 5.429959 48 H 2.669546 3.206005 3.958775 4.274821 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419483 0.000000 33 H 2.988481 4.161544 0.000000 34 H 4.435700 4.992911 4.912370 0.000000 35 H 2.821859 7.126053 4.730044 3.499241 0.000000 36 H 7.842611 8.806668 8.543759 5.247736 5.211189 37 H 9.099077 8.376288 9.216737 5.630099 6.805344 38 H 10.992016 9.096471 10.831959 7.005941 8.928836 39 H 9.429500 7.383444 9.446937 5.001346 8.073461 40 H 7.129060 6.497433 7.548112 2.760903 5.623638 41 H 3.366814 5.165671 4.088540 3.167153 4.521368 42 H 3.386801 7.828396 4.644928 6.929797 6.061183 43 H 2.135332 7.911406 3.972728 6.557248 4.569997 44 H 2.816122 5.159388 2.707778 3.629737 2.568588 45 H 4.111723 4.597325 3.801687 2.534847 3.068146 46 H 4.260681 7.379371 6.166157 2.657907 3.061182 47 H 4.435994 8.580391 6.759990 3.902106 2.514628 48 H 3.080702 7.836287 5.637025 3.751564 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.336857 0.000000 38 H 4.727243 2.458522 0.000000 39 H 6.290415 4.956415 4.301634 0.000000 40 H 4.745909 4.297051 4.956070 2.473171 0.000000 41 H 8.223238 8.795537 10.074004 7.347471 5.466852 42 H 11.093996 12.212348 13.883306 11.584363 9.516763 43 H 9.714083 11.119712 13.085277 11.536877 9.243382 44 H 5.988572 7.000917 8.948064 8.245519 6.077283 45 H 4.831409 5.443106 7.240866 6.601214 4.560214 46 H 5.819897 6.901456 8.477730 6.381033 4.040529 47 H 5.394419 7.007842 8.907667 7.552406 5.154208 48 H 6.715062 8.126540 9.937946 8.086955 5.700567 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950594 2.519671 0.000000 44 H 4.468532 5.975959 4.531949 0.000000 45 H 4.538884 7.175189 6.084271 1.772642 0.000000 46 H 3.518247 6.439846 6.086369 4.761968 4.406855 47 H 4.912593 6.913821 6.010978 4.912794 4.850458 48 H 3.563198 5.176649 4.579778 4.426507 4.754054 46 47 48 46 H 0.000000 47 H 1.776289 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322638 0.0729783 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5553296187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5128762578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3664 3568. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2015 987. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001467 0.000000396 0.000000542 2 9 -0.000000463 0.000001448 0.000001665 3 9 -0.000002242 -0.000000052 0.000000161 4 8 -0.000000801 -0.000001597 0.000000084 5 7 0.000000120 -0.000002628 0.000000474 6 7 -0.000000125 0.000000292 -0.000002507 7 7 0.000003133 0.000001363 0.000000369 8 7 0.000000720 0.000000476 -0.000000266 9 7 0.000002963 -0.000003984 0.000001783 10 6 0.000001543 -0.000002482 0.000001478 11 6 0.000000326 -0.000002348 0.000001209 12 6 0.000001461 0.000002872 0.000001944 13 6 -0.000000616 -0.000003167 0.000000920 14 6 0.000000679 0.000002985 0.000000809 15 6 -0.000000884 -0.000000278 -0.000000323 16 6 -0.000001147 0.000002627 -0.000002474 17 6 0.000001115 0.000000335 0.000001656 18 6 -0.000003750 -0.000001695 0.000003276 19 6 -0.000005309 0.000000142 -0.000007953 20 6 0.000000006 -0.000000222 0.000001701 21 6 -0.000000707 0.000000395 -0.000002313 22 6 0.000002176 -0.000001554 0.000000444 23 6 0.000000983 -0.000003139 0.000002391 24 6 0.000000694 -0.000002161 -0.000000619 25 6 -0.000000692 -0.000000676 -0.000000669 26 6 -0.000000808 0.000000594 0.000000526 27 6 0.000001193 0.000001813 -0.000001802 28 6 0.000000634 0.000001265 -0.000001427 29 6 -0.000001402 0.000000143 0.000001261 30 6 0.000001132 0.000002087 -0.000001964 31 6 0.000000427 0.000002916 0.000001123 32 1 0.000001414 -0.000001755 -0.000000117 33 1 0.000000231 0.000000448 -0.000000493 34 1 -0.000001235 0.000001211 -0.000000737 35 1 0.000000985 0.000001065 0.000001272 36 1 0.000001694 0.000001044 -0.000000488 37 1 0.000000065 -0.000000477 -0.000001033 38 1 0.000000384 -0.000002016 -0.000001186 39 1 -0.000000990 -0.000001669 -0.000001309 40 1 -0.000001080 -0.000001241 -0.000000803 41 1 -0.000000250 -0.000000529 -0.000000369 42 1 -0.000000337 0.000001199 0.000000852 43 1 0.000000045 0.000001364 0.000001208 44 1 0.000000653 0.000000745 0.000002062 45 1 0.000000797 0.000000664 -0.000000331 46 1 -0.000001250 0.000000891 -0.000000799 47 1 -0.000001469 0.000001320 0.000000352 48 1 -0.000001484 0.000001570 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007953 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004780 RMS 0.000000961 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= 4.17D-10 DEPred=-8.66D-11 R=-4.81D+00 Trust test=-4.81D+00 RLast= 3.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00049 0.00242 0.00379 0.00483 Eigenvalues --- 0.00518 0.00644 0.00926 0.01094 0.01202 Eigenvalues --- 0.01448 0.01622 0.01672 0.01760 0.01843 Eigenvalues --- 0.01945 0.01988 0.02009 0.02075 0.02101 Eigenvalues --- 0.02123 0.02167 0.02178 0.02220 0.02266 Eigenvalues --- 0.02316 0.02360 0.02424 0.02481 0.02709 Eigenvalues --- 0.02901 0.03237 0.03550 0.03878 0.04254 Eigenvalues --- 0.04456 0.04663 0.05122 0.05265 0.05329 Eigenvalues --- 0.05422 0.05564 0.06142 0.06311 0.06887 Eigenvalues --- 0.07197 0.07638 0.08010 0.08698 0.10905 Eigenvalues --- 0.11468 0.12788 0.13193 0.13277 0.13596 Eigenvalues --- 0.14030 0.14325 0.14752 0.15086 0.15354 Eigenvalues --- 0.15610 0.15749 0.15789 0.15962 0.16397 Eigenvalues --- 0.17027 0.17748 0.18597 0.18687 0.19894 Eigenvalues --- 0.20430 0.20994 0.21261 0.21720 0.22062 Eigenvalues --- 0.22428 0.22765 0.22935 0.23140 0.23660 Eigenvalues --- 0.23948 0.24638 0.24975 0.26383 0.27005 Eigenvalues --- 0.27487 0.28012 0.28620 0.29148 0.30264 Eigenvalues --- 0.31030 0.31562 0.32634 0.32950 0.33272 Eigenvalues --- 0.33962 0.34309 0.34502 0.34708 0.34923 Eigenvalues --- 0.35032 0.35234 0.35462 0.35548 0.35617 Eigenvalues --- 0.35723 0.35910 0.36103 0.36235 0.36366 Eigenvalues --- 0.36477 0.37493 0.37778 0.39123 0.39804 Eigenvalues --- 0.40731 0.41876 0.42331 0.43340 0.43527 Eigenvalues --- 0.44637 0.44800 0.45846 0.46169 0.47115 Eigenvalues --- 0.47858 0.48081 0.49087 0.49359 0.51138 Eigenvalues --- 0.51173 0.52290 0.52453 0.54411 0.58944 Eigenvalues --- 0.61768 0.64806 1.24736 Eigenvalue 1 is 5.21D-09 Eigenvector: D107 D17 D55 D7 D48 1 0.21969 -0.18950 0.18906 0.18181 -0.18106 D50 D121 D18 D19 D5 1 -0.18063 -0.17955 -0.17811 -0.17376 0.16732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-3.99118379D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05248 0.27478 -0.01401 0.00256 0.68419 Iteration 1 RMS(Cart)= 0.00017953 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 3.27708 0.00000 0.00000 0.00002 0.00002 3.27710 R2 3.24743 0.00000 0.00000 0.00002 0.00002 3.24745 R3 2.56125 0.00000 0.00000 0.00002 0.00002 2.56127 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00002 0.00002 2.65190 R6 1.83956 0.00000 0.00000 -0.00004 -0.00004 1.83952 R7 2.55519 0.00000 -0.00001 0.00003 0.00002 2.55522 R8 2.54158 0.00000 0.00000 0.00000 -0.00001 2.54157 R9 2.73369 0.00000 -0.00001 -0.00001 -0.00002 2.73367 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00000 -0.00002 -0.00001 2.46131 R14 2.60700 0.00000 0.00001 0.00002 0.00003 2.60702 R15 2.19139 0.00000 0.00000 -0.00001 -0.00001 2.19138 R16 2.04221 0.00000 0.00000 0.00000 -0.00001 2.04221 R17 2.04189 0.00000 0.00000 -0.00002 -0.00002 2.04187 R18 2.93588 0.00000 0.00001 -0.00005 -0.00005 2.93584 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95561 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88413 0.00000 0.00001 -0.00002 -0.00002 2.88412 R23 2.90163 0.00000 0.00000 -0.00001 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00002 0.00002 2.84663 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 -0.00002 -0.00002 2.06342 R27 2.06445 0.00000 0.00000 -0.00001 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58129 0.00000 -0.00001 0.00000 -0.00001 2.58128 R30 2.04039 0.00000 0.00000 -0.00001 -0.00001 2.04038 R31 2.78690 0.00000 0.00000 0.00003 0.00004 2.78693 R32 2.71320 0.00000 -0.00001 0.00003 0.00002 2.71321 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 0.00002 0.00002 2.64482 R35 2.61839 0.00000 0.00000 -0.00004 -0.00003 2.61836 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R37 2.64460 0.00000 0.00000 0.00003 0.00002 2.64462 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00003 0.00003 2.64356 R40 2.61949 0.00000 0.00000 -0.00004 -0.00004 2.61945 R41 2.04844 0.00000 0.00000 0.00001 0.00001 2.04845 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63359 0.00000 0.00001 -0.00003 -0.00002 2.63357 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61743 0.00000 0.00000 -0.00002 -0.00002 2.61740 R48 2.62746 0.00000 0.00000 -0.00002 -0.00003 2.62743 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00001 0.00001 2.04740 A1 1.56290 0.00000 0.00000 0.00000 0.00001 1.56290 A2 1.86318 0.00000 -0.00001 -0.00005 -0.00006 1.86312 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00001 0.00001 0.00001 2.25785 A6 1.78761 0.00000 0.00000 -0.00001 0.00000 1.78760 A7 1.78548 0.00000 0.00000 0.00003 0.00002 1.78550 A8 1.95826 0.00000 0.00000 0.00001 0.00001 1.95827 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00979 A10 2.12247 0.00000 0.00000 -0.00001 -0.00001 2.12246 A11 2.15088 0.00000 0.00000 0.00002 0.00002 2.15090 A12 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92903 A13 2.14425 0.00000 0.00000 0.00002 0.00002 2.14427 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00002 0.00002 1.95468 A16 1.90275 0.00000 0.00000 -0.00005 -0.00005 1.90270 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85841 A18 1.93028 0.00000 0.00001 0.00003 0.00004 1.93032 A19 1.91786 0.00000 0.00000 -0.00004 -0.00004 1.91782 A20 1.89779 0.00000 -0.00001 0.00002 0.00001 1.89780 A21 1.91468 0.00000 0.00000 0.00001 0.00002 1.91470 A22 1.92935 0.00000 0.00000 0.00002 0.00002 1.92937 A23 1.86861 0.00000 0.00000 -0.00002 -0.00002 1.86859 A24 1.91566 0.00000 -0.00001 -0.00002 -0.00003 1.91563 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90765 A26 1.92726 0.00000 0.00001 0.00002 0.00003 1.92729 A27 1.94335 0.00000 0.00000 -0.00003 -0.00002 1.94332 A28 1.92682 0.00000 0.00000 -0.00001 -0.00001 1.92681 A29 1.88490 0.00000 0.00000 0.00007 0.00006 1.88496 A30 1.91509 0.00000 0.00001 -0.00001 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00002 0.00002 1.90284 A32 1.88969 0.00000 -0.00001 -0.00004 -0.00005 1.88964 A33 1.92179 0.00000 0.00000 -0.00007 -0.00007 1.92172 A34 1.92640 0.00000 0.00000 0.00000 0.00001 1.92641 A35 1.92848 0.00000 -0.00001 0.00002 0.00001 1.92849 A36 1.89917 0.00000 0.00000 0.00001 0.00002 1.89919 A37 1.89596 0.00000 0.00000 0.00002 0.00002 1.89598 A38 1.89130 0.00000 0.00000 0.00002 0.00002 1.89132 A39 1.98456 0.00000 0.00000 -0.00001 -0.00001 1.98455 A40 2.14463 0.00000 -0.00001 -0.00003 -0.00004 2.14459 A41 2.15392 0.00000 0.00001 0.00004 0.00005 2.15397 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11059 0.00000 0.00001 0.00002 0.00003 2.11061 A44 2.24635 0.00000 -0.00001 -0.00002 -0.00003 2.24632 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08168 0.00000 0.00001 0.00001 0.00001 2.08170 A47 2.20851 0.00000 0.00000 0.00000 -0.00001 2.20850 A48 2.11369 0.00000 0.00000 0.00001 0.00001 2.11370 A49 2.09041 0.00000 0.00000 -0.00004 -0.00004 2.09038 A50 2.07909 0.00000 0.00000 0.00002 0.00003 2.07911 A51 2.10650 0.00000 0.00000 -0.00001 -0.00001 2.10649 A52 2.09973 0.00000 -0.00001 0.00000 0.00000 2.09973 A53 2.07679 0.00000 0.00001 0.00001 0.00002 2.07681 A54 2.08841 0.00000 0.00000 -0.00001 -0.00001 2.08840 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00001 0.00001 2.09474 A57 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 A58 2.09377 0.00000 0.00000 -0.00004 -0.00004 2.09372 A59 2.09746 0.00000 0.00000 0.00003 0.00003 2.09749 A60 2.08874 0.00000 0.00000 -0.00003 -0.00003 2.08871 A61 2.09458 0.00000 0.00000 0.00001 0.00001 2.09460 A62 2.09986 0.00000 0.00000 0.00002 0.00002 2.09987 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00001 0.00001 2.08470 A65 2.09236 0.00000 0.00000 -0.00001 -0.00001 2.09235 A66 2.09866 0.00000 0.00000 0.00003 0.00004 2.09870 A67 2.13997 0.00000 0.00000 -0.00002 -0.00002 2.13995 A68 2.04410 0.00000 0.00000 -0.00002 -0.00002 2.04408 A69 2.09316 0.00000 0.00000 -0.00001 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00001 0.00001 2.08830 A71 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A72 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06980 A73 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13752 0.00000 0.00000 0.00002 0.00002 2.13753 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A77 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11926 A78 2.08138 0.00000 0.00000 -0.00001 -0.00002 2.08136 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 A81 2.08421 0.00000 0.00000 0.00001 0.00001 2.08422 A82 2.05135 0.00000 0.00000 -0.00003 -0.00003 2.05131 A83 2.14759 0.00000 0.00000 0.00002 0.00002 2.14761 A84 3.14083 0.00000 -0.00001 -0.00003 -0.00004 3.14079 A85 3.14275 0.00000 -0.00001 0.00002 0.00001 3.14276 D1 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D2 3.12823 0.00000 0.00001 0.00001 0.00002 3.12825 D3 0.00822 0.00000 -0.00001 -0.00011 -0.00012 0.00810 D4 -3.11210 0.00000 -0.00001 -0.00005 -0.00006 -3.11215 D5 1.24444 0.00000 -0.00003 -0.00018 -0.00020 1.24424 D6 -0.87049 0.00000 -0.00002 -0.00017 -0.00019 -0.87068 D7 -2.97050 0.00000 -0.00003 -0.00020 -0.00022 -2.97072 D8 0.00567 0.00000 0.00000 -0.00011 -0.00011 0.00556 D9 3.08516 0.00000 0.00004 0.00008 0.00012 3.08528 D10 -0.00701 0.00000 0.00000 0.00012 0.00012 -0.00689 D11 3.14065 0.00000 0.00000 0.00004 0.00004 3.14069 D12 -3.07969 0.00000 -0.00004 -0.00009 -0.00013 -3.07982 D13 0.06797 0.00000 -0.00004 -0.00016 -0.00020 0.06776 D14 -1.59318 0.00000 -0.00002 -0.00003 -0.00005 -1.59323 D15 2.54813 0.00000 -0.00003 -0.00004 -0.00008 2.54805 D16 0.50355 0.00000 -0.00003 -0.00005 -0.00008 0.50347 D17 1.47272 0.00000 0.00002 0.00020 0.00022 1.47295 D18 -0.66915 0.00000 0.00001 0.00018 0.00019 -0.66896 D19 -2.71373 0.00000 0.00002 0.00018 0.00019 -2.71354 D20 -0.00271 0.00000 0.00000 0.00006 0.00007 -0.00265 D21 3.13201 0.00000 0.00000 0.00001 0.00001 3.13202 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13588 0.00000 0.00000 0.00005 0.00005 -3.13583 D24 0.00491 0.00000 0.00000 -0.00007 -0.00007 0.00484 D25 3.14016 0.00000 0.00000 0.00000 0.00001 3.14017 D26 -0.00810 0.00000 0.00000 -0.00006 -0.00006 -0.00816 D27 -3.13633 0.00000 0.00000 0.00002 0.00002 -3.13631 D28 0.01485 0.00000 -0.00001 -0.00002 -0.00003 0.01481 D29 -3.13716 0.00000 0.00000 -0.00008 -0.00008 -3.13723 D30 0.94169 0.00000 0.00002 -0.00012 -0.00010 0.94159 D31 3.06485 0.00000 0.00002 -0.00010 -0.00008 3.06477 D32 -1.10223 0.00000 0.00002 -0.00009 -0.00007 -1.10230 D33 3.06786 0.00000 0.00003 -0.00015 -0.00012 3.06774 D34 -1.09216 0.00000 0.00003 -0.00013 -0.00010 -1.09226 D35 1.02395 0.00000 0.00003 -0.00012 -0.00009 1.02385 D36 -1.11999 0.00000 0.00003 -0.00013 -0.00011 -1.12009 D37 1.00318 0.00000 0.00002 -0.00011 -0.00009 1.00309 D38 3.11929 0.00000 0.00003 -0.00011 -0.00008 3.11921 D39 -1.03717 0.00000 -0.00002 -0.00002 -0.00004 -1.03721 D40 1.09454 0.00000 -0.00001 -0.00005 -0.00006 1.09448 D41 -3.12572 0.00000 -0.00002 -0.00006 -0.00008 -3.12580 D42 3.13166 0.00000 -0.00002 -0.00003 -0.00005 3.13161 D43 -1.01982 0.00000 0.00000 -0.00007 -0.00007 -1.01989 D44 1.04311 0.00000 -0.00001 -0.00008 -0.00010 1.04301 D45 1.02737 0.00000 -0.00001 -0.00002 -0.00003 1.02734 D46 -3.12410 0.00000 0.00000 -0.00005 -0.00005 -3.12415 D47 -1.06117 0.00000 -0.00001 -0.00007 -0.00008 -1.06125 D48 -0.03123 0.00000 0.00000 0.00018 0.00018 -0.03105 D49 -3.13942 0.00000 0.00000 0.00012 0.00012 -3.13930 D50 2.04156 0.00000 0.00000 0.00018 0.00018 2.04174 D51 -1.06663 0.00000 0.00000 0.00012 0.00012 -1.06651 D52 -2.13257 0.00000 0.00000 0.00015 0.00015 -2.13242 D53 1.04242 0.00000 0.00000 0.00009 0.00009 1.04251 D54 1.00493 0.00000 -0.00008 -0.00017 -0.00025 1.00469 D55 3.10205 0.00000 -0.00007 -0.00019 -0.00027 3.10178 D56 -1.08952 0.00000 -0.00008 -0.00016 -0.00023 -1.08975 D57 -1.13355 0.00000 -0.00009 -0.00013 -0.00022 -1.13377 D58 0.96356 0.00000 -0.00008 -0.00015 -0.00024 0.96333 D59 3.05518 0.00000 -0.00008 -0.00012 -0.00020 3.05498 D60 3.08281 0.00000 -0.00008 -0.00009 -0.00017 3.08264 D61 -1.10326 0.00000 -0.00008 -0.00011 -0.00019 -1.10345 D62 0.98836 0.00000 -0.00008 -0.00008 -0.00016 0.98820 D63 2.36777 0.00000 0.00000 0.00011 0.00011 2.36788 D64 -0.78839 0.00000 0.00000 0.00001 0.00001 -0.78838 D65 -1.76716 0.00000 0.00001 0.00006 0.00007 -1.76709 D66 1.35986 0.00000 0.00001 -0.00003 -0.00002 1.35984 D67 0.30778 0.00000 0.00001 0.00006 0.00006 0.30784 D68 -2.84838 0.00000 0.00001 -0.00004 -0.00003 -2.84841 D69 -0.01461 0.00000 0.00001 0.00010 0.00011 -0.01450 D70 3.13829 0.00000 0.00000 0.00016 0.00016 3.13845 D71 3.10360 0.00000 0.00001 0.00003 0.00004 3.10364 D72 -0.02669 0.00000 0.00000 0.00009 0.00009 -0.02660 D73 2.83213 0.00000 -0.00001 0.00010 0.00009 2.83222 D74 -0.30778 0.00000 -0.00002 0.00007 0.00005 -0.30773 D75 -0.32129 0.00000 0.00000 0.00004 0.00004 -0.32125 D76 2.82199 0.00000 -0.00001 0.00001 0.00000 2.82199 D77 3.13137 0.00000 -0.00001 -0.00005 -0.00006 3.13131 D78 -0.02954 0.00000 0.00000 -0.00007 -0.00006 -0.02960 D79 -0.01190 0.00000 0.00000 -0.00002 -0.00002 -0.01192 D80 3.11038 0.00000 0.00001 -0.00004 -0.00003 3.11035 D81 -3.13499 0.00000 0.00000 0.00003 0.00004 -3.13495 D82 0.00075 0.00000 0.00000 0.00006 0.00005 0.00080 D83 0.00826 0.00000 -0.00001 0.00001 0.00000 0.00826 D84 -3.13919 0.00000 -0.00001 0.00003 0.00002 -3.13917 D85 0.00727 0.00000 0.00000 0.00002 0.00002 0.00729 D86 3.13900 0.00000 0.00001 0.00000 0.00002 3.13902 D87 -3.11526 0.00000 -0.00001 0.00003 0.00003 -3.11523 D88 0.01647 0.00000 0.00000 0.00002 0.00002 0.01649 D89 3.13892 0.00000 -0.00001 -0.00001 -0.00002 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D91 0.00716 0.00000 -0.00002 0.00001 -0.00002 0.00715 D92 -3.13066 0.00000 -0.00001 0.00002 0.00001 -3.13066 D93 3.14068 0.00000 0.00001 -0.00001 0.00000 3.14068 D94 0.00183 0.00000 0.00001 -0.00003 -0.00002 0.00181 D95 -0.00468 0.00000 0.00000 -0.00002 -0.00002 -0.00470 D96 3.13965 0.00000 0.00000 -0.00004 -0.00004 3.13961 D97 -0.00006 0.00000 0.00001 0.00002 0.00002 -0.00004 D98 -3.13577 0.00000 0.00001 -0.00001 0.00000 -3.13577 D99 3.13878 0.00000 0.00000 0.00004 0.00004 3.13882 D100 0.00307 0.00000 0.00001 0.00002 0.00002 0.00309 D101 -3.10863 0.00000 -0.00002 -0.00001 -0.00003 -3.10866 D102 0.02608 0.00000 0.00000 0.00002 0.00001 0.02609 D103 0.00136 0.00000 -0.00002 0.00005 0.00003 0.00139 D104 3.13606 0.00000 0.00000 0.00007 0.00007 3.13613 D105 -0.02360 0.00000 0.00000 -0.00018 -0.00018 -0.02377 D106 3.10727 0.00000 0.00002 -0.00006 -0.00003 3.10724 D107 -3.13277 0.00000 0.00000 -0.00024 -0.00024 -3.13301 D108 -0.00191 0.00000 0.00002 -0.00011 -0.00009 -0.00200 D109 3.13978 0.00000 0.00002 -0.00003 -0.00001 3.13977 D110 0.00008 0.00000 0.00001 0.00006 0.00007 0.00015 D111 0.00514 0.00000 0.00000 -0.00006 -0.00005 0.00508 D112 -3.13457 0.00000 -0.00001 0.00004 0.00002 -3.13454 D113 -3.14076 0.00000 -0.00001 -0.00001 -0.00002 -3.14078 D114 -0.00011 0.00000 -0.00001 0.00004 0.00002 -0.00009 D115 -0.00106 0.00000 0.00001 -0.00011 -0.00010 -0.00116 D116 3.13958 0.00000 0.00000 -0.00006 -0.00006 3.13953 D117 0.00054 0.00000 -0.00001 0.00004 0.00003 0.00058 D118 3.14122 0.00000 0.00000 0.00008 0.00008 3.14130 D119 -3.14009 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D120 0.00058 0.00000 0.00001 0.00003 0.00004 0.00062 D121 3.13202 0.00000 0.00001 0.00019 0.00020 3.13222 D122 0.00096 0.00000 -0.00001 0.00007 0.00006 0.00102 D123 -0.00867 0.00000 0.00000 0.00016 0.00016 -0.00852 D124 -3.13973 0.00000 -0.00002 0.00003 0.00001 -3.13971 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000791 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-6.897444D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991738 7.925967 6.672902 2 9 0 -2.016727 10.808326 2.836263 3 9 0 2.401718 9.483858 -0.008956 4 8 0 1.073576 8.395280 4.460004 5 7 0 1.118728 11.162801 5.088403 6 7 0 2.140948 10.899836 5.933542 7 7 0 2.716556 12.529793 4.474927 8 7 0 -0.509318 7.358322 6.484915 9 7 0 3.786637 4.284437 11.984362 10 6 0 3.070310 11.744054 5.526401 11 6 0 1.482679 12.129758 4.227355 12 6 0 -0.105951 10.394686 5.141307 13 6 0 -0.065429 9.168606 4.188053 14 6 0 -1.363905 8.315578 4.368367 15 6 0 -1.368262 7.099391 3.431055 16 6 0 -1.496591 7.856894 5.797059 17 6 0 -2.207983 7.237104 8.038318 18 6 0 -0.889334 7.009207 7.764345 19 6 0 2.996914 4.747764 11.272740 20 6 0 0.111192 6.432851 8.681810 21 6 0 -0.107113 6.404014 10.064391 22 6 0 0.833383 5.849474 10.917485 23 6 0 2.017867 5.320458 10.392442 24 6 0 2.251814 5.352497 9.013606 25 6 0 1.302060 5.905824 8.169083 26 6 0 0.056849 9.654332 2.746376 27 6 0 1.182260 9.332226 1.990143 28 6 0 1.304582 9.809216 0.695177 29 6 0 0.340878 10.608631 0.103037 30 6 0 -0.787547 10.936432 0.846244 31 6 0 -0.908041 10.458260 2.139635 32 1 0 4.035749 11.799462 6.008838 33 1 0 0.825793 12.505718 3.456211 34 1 0 0.919374 7.960566 5.317221 35 1 0 -2.220549 8.950622 4.131666 36 1 0 -2.756142 7.023636 8.943720 37 1 0 -1.009985 6.833112 10.484936 38 1 0 0.659253 5.832476 11.987179 39 1 0 3.171033 4.943627 8.609992 40 1 0 1.477386 5.927510 7.100005 41 1 0 1.958596 8.715303 2.422149 42 1 0 0.471916 10.964631 -0.911523 43 1 0 -1.573443 11.558444 0.434782 44 1 0 -0.944855 11.045910 4.893362 45 1 0 -0.216165 10.058923 6.172877 46 1 0 -0.485548 6.482718 3.612197 47 1 0 -2.261750 6.493453 3.598339 48 1 0 -1.361038 7.421020 2.387215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896778 0.000000 3 F 8.727177 5.419607 0.000000 4 O 4.652305 4.243736 4.787543 0.000000 5 N 5.466594 3.876708 5.517969 2.838326 0.000000 6 N 5.977877 5.185342 6.114431 3.095706 1.352163 7 N 7.655777 5.296473 5.429737 4.449023 2.190451 8 N 2.553422 5.242849 7.427139 2.771479 4.367475 9 N 9.349798 12.646259 13.145023 8.993091 10.098706 10 C 7.255389 5.830126 6.016284 4.042083 2.082875 11 C 6.608552 3.990884 5.078557 3.764016 1.344943 12 C 4.094889 3.022480 5.800278 2.419314 1.446596 13 C 4.035085 2.885062 4.878635 1.403325 2.487905 14 C 2.848248 2.997884 5.891158 2.440505 3.845594 15 C 3.718666 3.811886 5.633125 2.949684 5.044127 16 C 1.734167 4.212813 7.180085 2.946749 4.274471 17 C 1.718477 6.312810 9.542319 4.991426 5.931281 18 C 2.540039 6.323789 8.796541 4.085692 5.333415 19 C 8.192889 11.534346 12.249960 7.963477 9.106388 20 C 3.986638 7.605474 9.491289 4.754046 6.024959 21 C 4.705274 8.677005 10.828296 6.063688 6.993511 22 C 6.079462 9.900479 11.621340 6.945350 7.892469 23 C 6.761641 10.173027 11.210277 6.748335 7.941929 24 C 6.292574 9.281491 9.924577 5.601969 7.102868 25 C 4.975564 7.967925 8.993992 4.472903 6.095900 26 C 5.262958 2.374762 3.622061 2.357004 2.981301 27 C 6.428689 3.623300 2.346586 2.643841 3.599202 28 C 7.598565 4.075974 1.343639 4.028214 4.600780 29 C 7.840034 3.615066 2.350472 4.941551 5.076025 30 C 6.918909 2.342535 3.607319 4.793797 4.656290 31 C 5.595070 1.355368 4.064530 3.683314 3.646835 32 H 8.051740 6.905074 6.651760 4.770934 3.124348 33 H 6.774568 3.368293 4.860305 4.238479 2.133844 34 H 4.139549 4.783887 5.734624 0.973434 3.216583 35 H 2.846495 2.273912 6.228518 3.356705 4.118234 36 H 2.454857 7.222994 10.621046 6.054078 6.856440 37 H 4.433202 8.678597 11.348477 6.563642 7.238797 38 H 6.778937 10.754497 12.660017 7.962285 8.730211 39 H 7.115224 9.728488 9.771990 5.790996 7.435837 40 H 4.914195 7.362790 8.002457 3.636283 5.619915 41 H 6.572500 4.511699 2.587915 2.244667 3.715445 42 H 8.874339 4.501520 2.594505 5.984720 6.037943 43 H 7.356669 2.554660 4.505853 5.763222 5.390780 44 H 4.134070 2.331739 6.137774 3.359717 2.076073 45 H 3.536005 3.864792 6.737883 2.713867 2.043666 46 H 4.210922 4.653758 5.518686 2.609126 5.162951 47 H 3.469570 4.388499 6.610827 3.934948 5.954052 48 H 4.613163 3.479284 4.914801 3.342601 5.238949 6 7 8 9 10 6 N 0.000000 7 N 2.261779 0.000000 8 N 4.457605 6.417977 0.000000 9 N 9.115054 11.203686 7.625478 0.000000 10 C 1.319917 1.359458 5.741701 9.892637 0.000000 11 C 2.203883 1.320520 5.641917 11.270690 2.087310 12 C 2.435440 3.601290 3.344770 9.965680 3.472424 13 C 3.303329 4.372563 2.957996 9.973763 4.272817 14 C 4.627327 5.866951 2.475163 10.039002 5.723439 15 C 5.746336 6.874930 3.182906 10.375742 6.757536 16 C 4.744451 6.429201 1.302470 8.885813 6.003320 17 C 6.062911 8.059863 2.305042 7.760476 7.381240 18 C 5.260365 7.368825 1.379578 6.862770 6.565512 19 C 8.190708 10.336772 6.483205 1.159629 9.053943 20 C 5.623775 7.852292 2.463307 5.388082 6.849954 21 C 6.506159 8.760159 3.726275 4.831168 7.694505 22 C 7.214955 9.469930 4.871052 3.508458 8.295403 23 C 7.143276 9.353056 5.080189 2.595399 8.127028 24 C 6.346026 8.504656 4.247525 3.510246 7.326837 25 C 5.535479 7.715216 2.868321 4.833050 6.647962 26 C 4.006591 4.281379 4.423672 11.317574 4.601785 27 C 4.350503 4.330433 5.192370 11.495536 4.678329 28 C 5.415665 4.866387 6.543560 12.811303 5.495645 29 C 6.108996 5.333678 7.212191 13.893687 6.176719 30 C 5.870095 5.290073 6.683927 13.756084 6.118756 31 C 4.887234 4.783570 5.352574 12.532946 5.380588 32 H 2.098873 2.150939 6.372442 9.604402 1.080689 33 H 3.231974 2.147869 6.119743 12.210054 3.147010 34 H 3.242129 4.981682 1.940971 8.135471 4.357185 35 H 5.105766 6.107642 3.316852 10.932722 6.143430 36 H 6.933080 8.957583 3.347530 7.717297 8.240629 37 H 6.868902 9.080721 4.065302 5.634857 8.084135 38 H 8.032439 10.272316 5.828265 3.489551 9.083039 39 H 6.610664 8.651892 4.887913 3.492832 7.467562 40 H 5.150240 7.212262 2.524392 5.647059 6.232642 41 H 4.139482 4.397582 4.943487 10.696272 4.477233 42 H 7.045906 6.041687 8.287073 14.896853 6.986131 43 H 6.668345 5.972468 7.441605 14.664052 6.893727 44 H 3.259677 3.972773 4.039930 10.880571 4.124281 45 H 2.514040 4.193934 2.734328 9.118139 3.749469 46 H 5.638976 6.896730 3.003291 9.652831 6.632493 47 H 6.652303 7.873331 3.485877 10.572990 7.727684 48 H 6.078034 6.861842 4.185750 11.333223 6.941178 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341646 1.553579 0.000000 14 C 4.761396 2.550014 1.564037 0.000000 15 C 5.836655 3.921397 2.559701 1.535475 0.000000 16 C 5.440348 2.967200 2.521451 1.506372 2.487620 17 C 7.216820 4.773000 4.811006 3.917157 4.685186 18 C 6.660089 4.353789 4.258132 3.669400 4.360609 19 C 10.316211 8.894378 8.894638 8.911589 9.277766 20 C 7.360564 5.317748 5.263972 4.932177 5.495771 21 C 8.329620 6.337367 6.494309 6.138265 6.787872 22 C 9.198989 7.409827 7.557100 7.334896 7.902922 23 C 9.201157 7.604788 7.592286 7.529715 7.943009 24 C 8.332529 6.780665 6.574060 6.590260 6.879060 25 C 7.369342 5.594622 5.325821 5.230653 5.568136 26 C 3.217766 2.512036 1.526209 2.538042 3.004571 27 C 3.594656 3.566251 2.532648 3.629390 3.683332 28 C 4.230002 4.701112 3.806244 4.779551 4.687459 29 C 4.541754 5.062568 4.350415 5.133947 5.129485 30 C 4.243802 4.382423 3.848941 4.427913 4.662763 31 C 3.587202 3.107640 2.563049 3.125083 3.627887 32 H 3.130647 4.458665 5.201569 6.632108 7.611765 33 H 1.080512 2.857299 3.530749 4.814985 5.834628 34 H 4.345950 2.647107 1.924634 2.497944 3.087479 35 H 4.881594 2.752493 2.166850 1.092312 2.155064 36 H 8.141510 5.731128 5.870026 4.953918 5.685194 37 H 8.568848 6.485094 6.782142 6.303601 7.067992 38 H 10.027396 8.262279 8.513595 8.264700 8.883871 39 H 8.584785 7.244614 6.919442 7.065911 7.216225 40 H 6.835205 5.128266 4.622169 4.608433 4.788759 41 H 3.891499 3.804800 2.724073 3.871248 3.833673 42 H 5.365373 6.107007 5.433243 6.185868 6.097894 43 H 4.904068 5.065495 4.698135 5.102271 5.376141 44 H 2.740659 1.090564 2.189776 2.811749 4.229967 45 H 3.310511 1.090422 2.180576 2.759133 4.195682 46 H 6.011771 4.217317 2.778867 2.168566 1.091917 47 H 6.795906 4.716761 3.511130 2.172374 1.092459 48 H 5.800435 4.242989 2.824125 2.173754 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.431761 0.000000 18 C 2.226556 1.365955 0.000000 19 C 7.735720 6.614322 5.703147 0.000000 20 C 3.596479 2.537613 1.474782 4.228454 0.000000 21 C 4.717164 3.035238 2.503665 3.719980 1.400007 22 C 5.973047 4.411919 3.775583 2.453739 2.420771 23 C 6.316841 5.203195 4.267386 1.435770 2.792685 24 C 5.537935 4.938899 3.764592 2.454499 2.420644 25 C 4.155192 3.756303 2.486659 3.721065 1.399576 26 C 3.866603 6.243164 5.750823 10.267292 6.753538 27 C 4.883180 7.243183 6.559674 10.510798 7.371022 28 C 6.139001 8.536720 7.913688 11.847664 8.752733 29 C 6.585607 8.990693 8.553649 12.890561 9.543858 30 C 5.873403 8.211491 7.955726 12.701716 9.082184 31 C 4.526615 6.845448 6.598006 11.457402 7.748730 32 H 6.796726 7.994879 7.091177 8.860829 7.165713 33 H 5.699527 7.613002 7.191197 11.224872 8.043461 34 H 2.465336 4.208103 3.188248 7.078593 3.782530 35 H 2.119879 4.265939 4.328693 9.791878 5.699123 36 H 3.490311 1.079722 2.208191 6.610717 2.939257 37 H 4.822977 2.753969 2.728952 4.585254 2.160673 38 H 6.860286 5.078142 4.649209 2.674263 3.403863 39 H 6.179518 5.875429 4.633392 2.675614 3.403759 40 H 3.776868 4.022116 2.685662 4.594833 2.150340 41 H 4.905630 7.147504 6.289716 9.754611 6.914177 42 H 7.651021 10.058627 9.631671 13.909757 10.615988 43 H 6.516240 8.768715 8.653673 13.591720 9.855109 44 H 3.360194 5.098357 4.953847 9.792888 6.062004 45 H 2.574813 3.925541 3.505238 8.033734 4.421573 46 H 2.772037 4.808994 4.204826 8.591946 5.104857 47 H 2.697927 4.502146 4.416462 9.465591 5.610366 48 H 3.440261 5.717177 5.413467 10.251371 6.539562 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407748 1.399475 0.000000 24 C 2.788257 2.425632 1.398909 0.000000 25 C 2.413743 2.788646 2.407978 1.386154 0.000000 26 C 8.009045 9.046932 9.005020 7.912132 6.708771 27 C 8.685067 9.588989 9.348323 8.143170 7.066391 28 C 10.068290 10.972565 10.709560 9.484506 8.431830 29 C 10.821648 11.825583 11.689692 10.520307 9.386232 30 C 10.294661 11.398880 11.425384 10.350065 9.126743 31 C 8.937570 10.065989 10.152180 9.127156 7.871687 32 H 7.919702 8.351786 8.078696 7.333104 6.846509 33 H 9.042630 9.998813 10.057848 9.169883 8.123829 34 H 5.100211 5.985572 5.825352 4.716003 3.535750 35 H 6.793310 8.061698 8.386869 7.535375 6.162817 36 H 2.942311 4.261349 5.271695 5.279888 4.280020 37 H 1.084510 2.133694 3.385936 3.872515 3.401263 38 H 2.147344 1.083907 2.156659 3.407164 3.872523 39 H 3.872241 3.407300 2.156136 1.083994 2.147856 40 H 3.394890 3.872207 3.391279 2.142953 1.083576 41 H 8.247004 9.036029 8.663375 7.405521 6.430511 42 H 11.899798 12.892670 12.728955 11.540029 10.427755 43 H 11.020328 12.176708 12.286780 11.258001 10.002001 44 H 6.999183 8.152003 8.473394 7.720755 6.496111 45 H 5.339863 6.429022 6.726713 6.025870 4.851605 46 H 6.463761 7.450356 7.320496 6.160014 4.928850 47 H 6.816179 7.972732 8.114855 7.141370 5.825612 48 H 7.845105 8.947109 8.939408 7.825634 6.543540 26 27 28 29 30 26 C 0.000000 27 C 1.393625 0.000000 28 C 2.405878 1.385432 0.000000 29 C 2.824641 2.428642 1.385070 0.000000 30 C 2.442803 2.786058 2.381269 1.390379 0.000000 31 C 1.394792 2.379003 2.720922 2.393771 1.384206 32 H 5.574665 5.511766 6.297249 7.067435 7.117680 33 H 3.037358 3.513898 3.888917 3.883022 3.446368 34 H 3.197192 3.608324 4.992913 5.876616 5.635511 35 H 2.756950 4.038669 4.997318 5.053686 4.097674 36 H 7.296612 8.318223 9.606634 10.030025 9.206218 37 H 8.305584 9.122116 10.490653 11.129384 10.478124 38 H 10.018079 10.604834 11.989171 12.811941 12.339531 39 H 8.140693 8.187638 9.476386 10.605202 10.576381 40 H 5.904339 6.147347 7.491284 8.494828 8.326389 41 H 2.145587 1.081629 2.146349 3.402937 3.867582 42 H 3.907607 3.404263 2.147045 1.083162 2.162589 43 H 3.409832 3.868991 3.377963 2.162597 1.083435 44 H 2.747625 3.986227 4.920786 4.979109 4.051653 45 H 3.461089 4.469781 5.690363 6.120084 5.428583 46 H 3.332113 3.678633 4.772752 5.479082 5.251407 47 H 4.011596 4.744063 5.669335 5.993788 5.430227 48 H 2.669660 3.206047 3.958788 4.274909 3.880929 31 32 33 34 35 31 C 0.000000 32 H 6.419550 0.000000 33 H 2.988585 4.161552 0.000000 34 H 4.435648 4.992720 4.912283 0.000000 35 H 2.822027 7.126074 4.730238 3.499267 0.000000 36 H 7.842684 8.806352 8.543784 5.247738 5.211142 37 H 9.099238 8.376128 9.216915 5.630174 6.805392 38 H 10.992198 9.096495 10.832235 7.006053 8.928896 39 H 9.429504 7.383510 9.447054 5.001423 8.073448 40 H 7.129041 6.497361 7.548155 2.760981 5.623608 41 H 3.366796 5.166327 4.088982 3.167184 4.521402 42 H 3.386777 7.828745 4.645136 6.929782 6.061300 43 H 2.135342 7.911461 3.972744 6.557215 4.570167 44 H 2.815972 5.159317 2.707700 3.629649 2.568620 45 H 4.111594 4.597299 3.801679 2.534699 3.067969 46 H 4.260501 7.379281 6.166075 2.657997 3.061147 47 H 4.436219 8.580369 6.760212 3.902118 2.514720 48 H 3.080800 7.836595 5.637299 3.751843 2.474177 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727201 2.458529 0.000000 39 H 6.290407 4.956459 4.301684 0.000000 40 H 4.745897 4.297079 4.956092 2.473161 0.000000 41 H 8.223223 8.795661 10.074164 7.347445 5.466781 42 H 11.094036 12.212484 13.883466 11.584342 9.516730 43 H 9.714179 11.119884 13.085469 11.536893 9.243385 44 H 5.988727 7.001258 8.948480 8.245710 6.077380 45 H 4.831358 5.443331 7.241223 6.601431 4.560291 46 H 5.820080 6.901619 8.477836 6.381014 4.040565 47 H 5.394314 7.007674 8.907401 7.552070 5.153940 48 H 6.715057 8.126620 9.938026 8.087033 5.700668 41 42 43 44 45 41 H 0.000000 42 H 4.287548 0.000000 43 H 4.950593 2.519652 0.000000 44 H 4.468629 5.975829 4.531748 0.000000 45 H 4.539037 7.175130 6.084119 1.772651 0.000000 46 H 3.517740 6.439591 6.086253 4.761834 4.406687 47 H 4.912369 6.913988 6.011322 4.912857 4.850283 48 H 3.563195 5.176734 4.579889 4.426489 4.753999 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774112 1.771577 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322605 0.0729758 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5406551572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982026211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000163 -0.000036 -0.000008 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 9.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3432 1990. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 6 cycles NFock= 6 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 0.000003520 0.000009423 0.000008692 2 9 0.000010987 0.000004471 0.000003717 3 9 -0.000001412 -0.000002498 -0.000000738 4 8 -0.000010636 0.000011211 -0.000007599 5 7 0.000006161 0.000004306 0.000021288 6 7 -0.000000228 -0.000001874 -0.000018550 7 7 0.000007869 0.000009342 0.000000437 8 7 0.000009026 0.000000406 0.000008863 9 7 0.000009448 -0.000007103 0.000005072 10 6 -0.000013879 -0.000002673 0.000001209 11 6 0.000017466 -0.000016988 0.000005398 12 6 0.000000213 0.000006995 0.000011551 13 6 0.000002379 0.000003048 -0.000010905 14 6 -0.000000783 -0.000004842 0.000006568 15 6 -0.000003541 0.000005116 0.000001779 16 6 -0.000011817 -0.000007305 -0.000002814 17 6 0.000001449 -0.000004096 -0.000010472 18 6 0.000004843 0.000001015 0.000000544 19 6 -0.000019382 0.000006138 -0.000010925 20 6 -0.000001583 0.000004027 -0.000013455 21 6 -0.000008832 0.000006432 -0.000018768 22 6 0.000022827 -0.000011333 0.000002786 23 6 0.000009276 -0.000005353 -0.000000790 24 6 0.000003480 -0.000005242 0.000025078 25 6 -0.000015146 0.000008873 -0.000008952 26 6 -0.000013849 0.000000527 -0.000002120 27 6 0.000007745 -0.000000934 -0.000004585 28 6 0.000014560 0.000002711 0.000001819 29 6 -0.000001273 0.000002588 -0.000008801 30 6 -0.000007132 0.000002700 0.000004235 31 6 -0.000020819 0.000002562 -0.000001859 32 1 0.000003842 -0.000000915 -0.000001331 33 1 -0.000005230 0.000002242 -0.000005652 34 1 0.000002163 -0.000015337 0.000014545 35 1 0.000008204 0.000003669 -0.000002205 36 1 -0.000004421 -0.000000825 0.000001985 37 1 0.000001161 -0.000002403 -0.000001185 38 1 0.000002320 -0.000002506 -0.000001911 39 1 -0.000005213 -0.000001490 0.000001496 40 1 -0.000004579 -0.000000220 0.000001785 41 1 0.000001030 0.000000270 0.000000966 42 1 0.000001298 0.000000746 -0.000000656 43 1 0.000001572 -0.000000440 0.000003428 44 1 -0.000003684 -0.000005622 0.000002113 45 1 0.000001491 0.000006418 0.000000249 46 1 0.000003035 -0.000006926 -0.000002812 47 1 -0.000002636 0.000000433 -0.000001286 48 1 -0.000001291 0.000001257 0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025078 RMS 0.000007742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020400 RMS 0.000004752 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 1.55D-08 DEPred=-6.90D-10 R=-2.25D+01 Trust test=-2.25D+01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00134 0.00220 0.00421 0.00461 Eigenvalues --- 0.00639 0.00714 0.00924 0.01090 0.01318 Eigenvalues --- 0.01449 0.01616 0.01717 0.01806 0.01942 Eigenvalues --- 0.01964 0.01997 0.02056 0.02068 0.02120 Eigenvalues --- 0.02152 0.02171 0.02180 0.02257 0.02309 Eigenvalues --- 0.02360 0.02385 0.02418 0.02613 0.02728 Eigenvalues --- 0.02950 0.03427 0.03702 0.03909 0.04457 Eigenvalues --- 0.04577 0.04894 0.05114 0.05299 0.05380 Eigenvalues --- 0.05517 0.05775 0.06130 0.06210 0.06913 Eigenvalues --- 0.07114 0.07670 0.08006 0.08854 0.10898 Eigenvalues --- 0.12193 0.12943 0.13162 0.13267 0.13874 Eigenvalues --- 0.14131 0.14373 0.14845 0.15108 0.15416 Eigenvalues --- 0.15617 0.15776 0.15810 0.15952 0.16499 Eigenvalues --- 0.17643 0.18051 0.18590 0.18752 0.20132 Eigenvalues --- 0.20598 0.21030 0.21456 0.21946 0.21995 Eigenvalues --- 0.22467 0.22679 0.23100 0.23202 0.23635 Eigenvalues --- 0.24305 0.24642 0.25004 0.26397 0.26807 Eigenvalues --- 0.27477 0.27964 0.28594 0.29181 0.30248 Eigenvalues --- 0.31035 0.31644 0.32841 0.33358 0.33558 Eigenvalues --- 0.33971 0.34374 0.34523 0.34716 0.35046 Eigenvalues --- 0.35241 0.35309 0.35485 0.35582 0.35695 Eigenvalues --- 0.35785 0.35952 0.36034 0.36223 0.36397 Eigenvalues --- 0.36700 0.37681 0.37814 0.39234 0.39412 Eigenvalues --- 0.40784 0.42143 0.43259 0.43356 0.43968 Eigenvalues --- 0.44808 0.45348 0.45796 0.46158 0.47858 Eigenvalues --- 0.47910 0.48374 0.49328 0.49623 0.51048 Eigenvalues --- 0.51521 0.52262 0.52622 0.54419 0.59043 Eigenvalues --- 0.61655 0.65544 1.25298 Eigenvalue 1 is 3.96D-07 Eigenvector: D76 D75 D63 D52 D50 1 -0.31060 -0.29436 0.21124 0.20665 0.19916 D67 D74 D65 D16 D15 1 0.19615 -0.19436 0.19414 0.18502 0.17869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-1.07356585D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00678 0.10656 0.93579 -0.05973 0.01060 Iteration 1 RMS(Cart)= 0.00018345 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 3.27710 0.00000 -0.00002 0.00001 -0.00001 3.27709 R2 3.24745 -0.00001 -0.00002 0.00000 -0.00002 3.24743 R3 2.56127 -0.00001 -0.00002 -0.00001 -0.00003 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65190 0.00000 -0.00001 0.00000 -0.00001 2.65189 R6 1.83952 0.00002 0.00004 0.00000 0.00004 1.83957 R7 2.55522 -0.00001 -0.00003 0.00000 -0.00003 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00000 2.54158 R9 2.73367 0.00000 0.00002 -0.00001 0.00001 2.73368 R10 2.49428 0.00000 -0.00001 0.00001 -0.00001 2.49428 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00001 2.49543 R13 2.46131 0.00000 0.00002 -0.00001 0.00001 2.46132 R14 2.60702 -0.00001 -0.00002 0.00000 -0.00002 2.60700 R15 2.19138 0.00001 0.00001 0.00000 0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04187 0.00001 0.00002 0.00000 0.00003 2.04190 R18 2.93584 0.00001 0.00006 0.00000 0.00006 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 R20 2.06060 0.00000 -0.00001 0.00000 0.00000 2.06060 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88412 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00001 2.90164 R24 2.84663 0.00000 -0.00002 0.00000 -0.00002 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06342 0.00001 0.00002 0.00000 0.00003 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04038 0.00000 0.00001 0.00000 0.00001 2.04039 R31 2.78693 -0.00001 -0.00003 -0.00001 -0.00004 2.78689 R32 2.71321 -0.00001 -0.00003 -0.00001 -0.00004 2.71317 R33 2.64563 -0.00001 -0.00001 -0.00001 -0.00002 2.64561 R34 2.64482 -0.00001 -0.00002 0.00000 -0.00002 2.64479 R35 2.61836 0.00002 0.00004 0.00000 0.00004 2.61840 R36 2.04943 0.00000 -0.00001 0.00000 0.00000 2.04942 R37 2.64462 -0.00002 -0.00002 0.00000 -0.00003 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64356 -0.00001 -0.00003 0.00000 -0.00003 2.64352 R40 2.61945 0.00002 0.00004 0.00000 0.00004 2.61949 R41 2.04845 0.00000 -0.00001 0.00000 -0.00001 2.04844 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63357 0.00001 0.00003 0.00001 0.00003 2.63360 R44 2.63578 0.00001 0.00001 0.00000 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61740 0.00001 0.00002 0.00001 0.00003 2.61743 R48 2.62743 0.00001 0.00003 0.00000 0.00003 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86312 0.00001 0.00005 0.00000 0.00005 1.86317 A3 1.91282 0.00000 -0.00001 -0.00001 -0.00002 1.91281 A4 2.11051 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25785 0.00000 0.00000 -0.00001 -0.00001 2.25784 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78550 -0.00001 -0.00003 -0.00001 -0.00003 1.78547 A8 1.95827 -0.00001 -0.00001 0.00000 -0.00002 1.95825 A9 2.00979 0.00001 0.00001 0.00000 0.00002 2.00981 A10 2.12246 0.00000 0.00001 0.00000 0.00000 2.12247 A11 2.15090 0.00000 -0.00002 0.00000 -0.00002 2.15088 A12 1.92903 0.00001 0.00002 0.00001 0.00002 1.92906 A13 2.14427 0.00000 -0.00002 0.00000 -0.00002 2.14426 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95468 -0.00001 -0.00002 0.00001 -0.00001 1.95467 A16 1.90270 0.00001 0.00005 0.00000 0.00005 1.90275 A17 1.85841 0.00000 -0.00002 0.00002 0.00000 1.85841 A18 1.93032 0.00000 -0.00003 -0.00001 -0.00004 1.93027 A19 1.91782 0.00001 0.00004 0.00000 0.00004 1.91785 A20 1.89780 0.00000 -0.00002 -0.00001 -0.00003 1.89777 A21 1.91470 0.00000 -0.00001 0.00000 -0.00001 1.91469 A22 1.92937 0.00000 -0.00002 0.00000 -0.00002 1.92935 A23 1.86859 0.00000 0.00002 0.00000 0.00002 1.86861 A24 1.91563 0.00000 0.00002 0.00000 0.00003 1.91565 A25 1.90765 0.00000 0.00001 0.00002 0.00003 1.90768 A26 1.92729 0.00000 -0.00002 -0.00002 -0.00004 1.92726 A27 1.94332 0.00000 0.00003 0.00001 0.00003 1.94335 A28 1.92681 0.00000 0.00001 0.00000 0.00001 1.92683 A29 1.88496 0.00000 -0.00007 0.00000 -0.00007 1.88490 A30 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A31 1.90284 0.00000 -0.00002 0.00001 -0.00001 1.90283 A32 1.88964 0.00000 0.00004 0.00001 0.00004 1.88969 A33 1.92172 0.00001 0.00007 -0.00001 0.00006 1.92177 A34 1.92641 0.00000 -0.00001 0.00000 0.00000 1.92641 A35 1.92849 0.00000 -0.00002 0.00002 0.00000 1.92849 A36 1.89919 0.00000 -0.00001 0.00000 -0.00002 1.89917 A37 1.89598 0.00000 -0.00002 -0.00001 -0.00002 1.89596 A38 1.89132 0.00000 -0.00002 0.00000 -0.00002 1.89130 A39 1.98455 0.00000 0.00001 0.00000 0.00001 1.98456 A40 2.14459 0.00000 0.00003 -0.00001 0.00002 2.14461 A41 2.15397 -0.00001 -0.00004 0.00001 -0.00003 2.15394 A42 1.92601 0.00000 0.00000 0.00001 0.00001 1.92602 A43 2.11061 0.00000 -0.00002 0.00000 -0.00002 2.11059 A44 2.24632 0.00000 0.00002 0.00000 0.00002 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08170 0.00000 -0.00001 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11370 0.00000 -0.00002 0.00000 -0.00002 2.11368 A49 2.09038 0.00001 0.00004 0.00000 0.00004 2.09041 A50 2.07911 -0.00001 -0.00002 0.00000 -0.00002 2.07909 A51 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07681 0.00000 -0.00001 0.00000 -0.00001 2.07680 A54 2.08840 0.00000 0.00001 0.00000 0.00001 2.08841 A55 2.10001 0.00000 0.00000 0.00000 -0.00001 2.10000 A56 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09473 A57 2.09197 0.00000 -0.00001 -0.00001 -0.00002 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-3.13917 0.00000 -0.00003 0.00000 -0.00003 -3.13920 D85 0.00729 0.00000 -0.00002 -0.00001 -0.00003 0.00727 D86 3.13902 0.00000 0.00000 0.00000 -0.00001 3.13901 D87 -3.11523 0.00000 -0.00003 0.00001 -0.00002 -3.11525 D88 0.01649 0.00000 -0.00002 0.00002 0.00000 0.01650 D89 3.13890 0.00000 0.00001 0.00000 0.00001 3.13891 D90 0.00110 0.00000 0.00000 0.00000 -0.00001 0.00109 D91 0.00715 0.00000 0.00000 -0.00001 -0.00001 0.00713 D92 -3.13066 0.00000 -0.00002 -0.00001 -0.00003 -3.13069 D93 3.14068 0.00000 0.00000 0.00002 0.00002 3.14070 D94 0.00181 0.00000 0.00003 0.00002 0.00005 0.00186 D95 -0.00470 0.00000 0.00002 0.00001 0.00003 -0.00467 D96 3.13961 0.00000 0.00005 0.00002 0.00006 3.13968 D97 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 D98 -3.13577 0.00000 0.00001 -0.00001 0.00000 -3.13577 D99 3.13882 0.00000 -0.00004 -0.00002 -0.00006 3.13876 D100 0.00309 0.00000 -0.00002 -0.00002 -0.00003 0.00306 D101 -3.10866 0.00000 0.00000 -0.00005 -0.00005 -3.10871 D102 0.02609 0.00000 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-0.00003 -0.00001 -0.00004 0.00058 D121 3.13222 0.00000 -0.00019 0.00002 -0.00017 3.13205 D122 0.00102 0.00000 -0.00007 0.00002 -0.00006 0.00097 D123 -0.00852 0.00000 -0.00016 0.00000 -0.00015 -0.00867 D124 -3.13971 0.00000 -0.00004 0.00000 -0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000900 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-1.643434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925858 6.672824 2 9 0 -2.016653 10.808482 2.836476 3 9 0 2.401748 9.484073 -0.008895 4 8 0 1.073578 8.395211 4.460005 5 7 0 1.118794 11.162792 5.088489 6 7 0 2.141175 10.899759 5.933390 7 7 0 2.716562 12.529759 4.474724 8 7 0 -0.509331 7.358244 6.484856 9 7 0 3.786642 4.284837 11.984574 10 6 0 3.070469 11.743982 5.526114 11 6 0 1.482649 12.129704 4.227346 12 6 0 -0.105850 10.394621 5.141499 13 6 0 -0.065390 9.168600 4.188116 14 6 0 -1.363874 8.315579 4.368354 15 6 0 -1.368271 7.099433 3.430981 16 6 0 -1.496615 7.856814 5.797004 17 6 0 -2.208050 7.236859 8.038176 18 6 0 -0.889374 7.009064 7.764248 19 6 0 2.996873 4.748013 11.272897 20 6 0 0.111146 6.432777 8.681728 21 6 0 -0.107143 6.404082 10.064307 22 6 0 0.833379 5.849652 10.917477 23 6 0 2.017857 5.320577 10.392515 24 6 0 2.251760 5.352443 9.013685 25 6 0 1.302005 5.905688 8.169077 26 6 0 0.056856 9.654413 2.746453 27 6 0 1.182312 9.332389 1.990221 28 6 0 1.304610 9.809389 0.695254 29 6 0 0.340795 10.608680 0.103092 30 6 0 -0.787640 10.936438 0.846330 31 6 0 -0.908084 10.458313 2.139743 32 1 0 4.036008 11.799348 6.008361 33 1 0 0.825626 12.505677 3.456306 34 1 0 0.919356 7.960315 5.317151 35 1 0 -2.220456 8.950687 4.131630 36 1 0 -2.756253 7.023298 8.943536 37 1 0 -1.010016 6.833211 10.484814 38 1 0 0.659246 5.832780 11.987171 39 1 0 3.170943 4.943477 8.610102 40 1 0 1.477318 5.927233 7.099998 41 1 0 1.958690 8.715529 2.422248 42 1 0 0.471779 10.964632 -0.911495 43 1 0 -1.573579 11.558396 0.434880 44 1 0 -0.944845 11.045781 4.893698 45 1 0 -0.215929 10.058805 6.173063 46 1 0 -0.485655 6.482604 3.612147 47 1 0 -2.261855 6.493598 3.598131 48 1 0 -1.360908 7.421109 2.387158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896728 0.000000 3 F 8.727167 5.419637 0.000000 4 O 4.652302 4.243731 4.787559 0.000000 5 N 5.466680 3.876613 5.517915 2.838405 0.000000 6 N 5.978124 5.185243 6.114149 3.095705 1.352149 7 N 7.655886 5.296223 5.429378 4.449056 2.190472 8 N 2.553433 5.242790 7.427135 2.771448 4.367519 9 N 9.349791 12.646102 13.145086 8.993055 10.098499 10 C 7.255601 5.829934 6.015871 4.042083 2.082867 11 C 6.608563 3.990647 5.078370 3.764028 1.344944 12 C 4.094909 3.022512 5.800319 2.419324 1.446600 13 C 4.035081 2.885059 4.878647 1.403319 2.487924 14 C 2.848247 2.997889 5.891146 2.440474 3.845629 15 C 3.718639 3.811939 5.633143 2.949671 5.044176 16 C 1.734161 4.212779 7.180089 2.946749 4.274559 17 C 1.718465 6.312750 9.542304 4.991410 5.931400 18 C 2.540036 6.323707 8.796528 4.085659 5.333468 19 C 8.192875 11.534207 12.250032 7.963455 9.106233 20 C 3.986612 7.605347 9.491270 4.753985 6.024929 21 C 4.705213 8.676780 10.828216 6.063571 6.993355 22 C 6.079430 9.900266 11.621291 6.945251 7.892276 23 C 6.761652 10.172910 11.210325 6.748311 7.941819 24 C 6.292590 9.281467 9.924707 5.602013 7.102882 25 C 4.975576 7.967905 8.994081 4.472931 6.095961 26 C 5.262928 2.374746 3.622082 2.357027 2.981284 27 C 6.428690 3.623310 2.346593 2.643853 3.599121 28 C 7.598547 4.076004 1.343640 4.028228 4.600732 29 C 7.839955 3.615089 2.350491 4.941569 5.076072 30 C 6.918802 2.342547 3.607350 4.793811 4.656355 31 C 5.594989 1.355353 4.064575 3.683339 3.646865 32 H 8.052024 6.904881 6.651216 4.770907 3.124341 33 H 6.774454 3.367968 4.860233 4.238493 2.133848 34 H 4.139558 4.783927 5.734640 0.973457 3.216819 35 H 2.846554 2.273843 6.228420 3.356642 4.118201 36 H 2.454835 7.222937 10.621037 6.054073 6.856588 37 H 4.433113 8.678317 11.348354 6.563500 7.238608 38 H 6.778877 10.754221 12.659931 7.962157 8.729950 39 H 7.115242 9.728525 9.772195 5.791089 7.435924 40 H 4.914237 7.362883 8.002627 3.636410 5.620123 41 H 6.572521 4.511695 2.587936 2.244656 3.715288 42 H 8.874244 4.501551 2.594517 5.984739 6.038021 43 H 7.356531 2.554672 4.505882 5.763230 5.390867 44 H 4.133898 2.331791 6.137918 3.359709 2.076112 45 H 3.536172 3.864898 6.737890 2.713843 2.043667 46 H 4.210860 4.653907 5.518864 2.609240 5.163139 47 H 3.469565 4.388447 6.610807 3.934980 5.954102 48 H 4.613179 3.479394 4.914720 3.342498 5.238922 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457761 6.418067 0.000000 9 N 9.114910 11.203644 7.625491 0.000000 10 C 1.319914 1.359454 5.741851 9.892595 0.000000 11 C 2.203861 1.320523 5.641912 11.270532 2.087283 12 C 2.435442 3.601307 3.344697 9.965372 3.472421 13 C 3.303305 4.372504 2.957954 9.973669 4.272756 14 C 4.627386 5.866906 2.475140 10.039000 5.723439 15 C 5.746368 6.874860 3.182910 10.375888 6.757502 16 C 4.744643 6.429284 1.302476 8.885823 6.003475 17 C 6.063227 8.060073 2.305035 7.760466 7.381557 18 C 5.260587 7.368976 1.379566 6.862776 6.565748 19 C 8.190637 10.336793 6.483217 1.159635 9.053977 20 C 5.623906 7.852405 2.463276 5.388108 6.850138 21 C 6.506191 8.760174 3.726211 4.831168 7.694604 22 C 7.214917 9.469913 4.871021 3.508433 8.295450 23 C 7.143268 9.353113 5.080212 2.595383 8.127113 24 C 6.346114 8.504826 4.247568 3.510247 7.327019 25 C 5.535635 7.715408 2.868354 4.833074 6.648187 26 C 4.006475 4.281188 4.423644 11.317532 4.601595 27 C 4.350247 4.330110 5.192365 11.495539 4.677976 28 C 5.415424 4.866047 6.543545 12.811319 5.495281 29 C 6.108885 5.333478 7.212140 13.893685 6.176504 30 C 5.870050 5.289929 6.683855 13.756029 6.118621 31 C 4.887188 4.783418 5.352518 12.532875 5.380459 32 H 2.098874 2.150925 6.372642 9.604435 1.080691 33 H 3.231963 2.147882 6.119664 12.209880 3.147000 34 H 3.242364 4.981912 1.940920 8.135416 4.357418 35 H 5.105786 6.107505 3.316851 10.932709 6.143368 36 H 6.933451 8.957851 3.347530 7.717290 8.241015 37 H 6.868936 9.080706 4.065220 5.634840 8.084228 38 H 8.032351 10.272241 5.828214 3.489519 9.083037 39 H 6.610787 8.652137 4.887963 3.492843 7.467793 40 H 5.150504 7.212567 2.524473 5.647082 6.232961 41 H 4.139116 4.397201 4.943495 10.696286 4.476781 42 H 7.045817 6.041525 8.287015 14.896864 6.985942 43 H 6.668344 5.972370 7.441513 14.663972 6.893642 44 H 3.259724 3.972861 4.039727 10.880159 4.124340 45 H 2.514078 4.193981 2.734288 9.117727 3.749504 46 H 5.639120 6.896834 3.003292 9.652991 6.632600 47 H 6.652395 7.873264 3.485991 10.573333 7.727699 48 H 6.077940 6.861632 4.185722 11.333308 6.940993 11 12 13 14 15 11 C 0.000000 12 C 2.523790 0.000000 13 C 3.341571 1.553610 0.000000 14 C 4.761316 2.550058 1.564030 0.000000 15 C 5.836572 3.921459 2.559728 1.535479 0.000000 16 C 5.440352 2.967217 2.521450 1.506362 2.487603 17 C 7.216898 4.772991 4.810985 3.917125 4.685122 18 C 6.660114 4.353702 4.258083 3.669364 4.360587 19 C 10.316105 8.894106 8.894559 8.911586 9.277894 20 C 7.360538 5.317568 5.263882 4.932122 5.495767 21 C 8.329483 6.337069 6.494145 6.138165 6.787855 22 C 9.198828 7.409509 7.556951 7.334830 7.902964 23 C 9.201084 7.604553 7.592218 7.529718 7.943119 24 C 8.332577 6.780540 6.574067 6.590302 6.879185 25 C 7.369413 5.594534 5.325826 5.230677 5.568209 26 C 3.217607 2.512096 1.526221 2.538014 3.004578 27 C 3.594427 3.566265 2.532653 3.629391 3.683389 28 C 4.229803 4.701168 3.806257 4.779533 4.687468 29 C 4.541676 5.062693 4.350429 5.133874 5.129382 30 C 4.243745 4.382565 3.848952 4.427821 4.662635 31 C 3.587093 3.107760 2.563069 3.125022 3.627829 32 H 3.130622 4.458666 5.201500 6.632119 7.611723 33 H 1.080527 2.857285 3.530656 4.814838 5.834492 34 H 4.346122 2.647216 1.924682 2.497913 3.087393 35 H 4.881424 2.752515 2.166792 1.092307 2.155057 36 H 8.141629 5.731138 5.870016 4.953888 5.685117 37 H 8.568671 6.484765 6.781945 6.303469 7.067941 38 H 10.027169 8.261900 8.513405 8.264604 8.883897 39 H 8.584913 7.244554 6.919500 7.065979 7.216364 40 H 6.835407 5.128323 4.622279 4.608519 4.788853 41 H 3.891219 3.804734 2.724053 3.871268 3.833794 42 H 5.365346 6.107151 5.433259 6.185782 6.097757 43 H 4.904052 5.065655 4.698142 5.102162 5.375977 44 H 2.740737 1.090562 2.189770 2.811686 4.229952 45 H 3.310529 1.090420 2.180629 2.759274 4.195807 46 H 6.011858 4.217470 2.779018 2.168621 1.091930 47 H 6.795801 4.716812 3.511150 2.172378 1.092459 48 H 5.800257 4.243034 2.824100 2.173758 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431735 0.000000 18 C 2.226538 1.365955 0.000000 19 C 7.735728 6.614302 5.703147 0.000000 20 C 3.596445 2.537593 1.474760 4.228475 0.000000 21 C 4.717090 3.035216 2.503629 3.719969 1.399999 22 C 5.973007 4.411917 3.775575 2.453698 2.420790 23 C 6.316861 5.203204 4.267407 1.435749 2.792727 24 C 5.537981 4.938881 3.764600 2.454500 2.420649 25 C 4.155225 3.756280 2.486658 3.721087 1.399564 26 C 3.866588 6.243133 5.750782 10.267264 6.753472 27 C 4.883193 7.243173 6.559658 10.510814 7.370985 28 C 6.138995 8.536697 7.913663 11.847692 8.752693 29 C 6.585551 8.990625 8.553588 12.890567 9.543789 30 C 5.873322 8.211401 7.955640 12.701671 9.082084 31 C 4.526558 6.845377 6.597934 11.457343 7.748635 32 H 6.796923 7.995294 7.091498 8.860952 7.165998 33 H 5.699438 7.612960 7.191129 11.224738 8.043360 34 H 2.465338 4.208092 3.188208 7.078550 3.782454 35 H 2.119900 4.265966 4.328695 9.791869 5.699091 36 H 3.490286 1.079728 2.208203 6.610696 2.939258 37 H 4.822873 2.753953 2.728912 4.585224 2.160664 38 H 6.860220 5.078128 4.649188 2.674211 3.403874 39 H 6.179576 5.875395 4.633389 2.675628 3.403748 40 H 3.776951 4.022094 2.685669 4.594856 2.150319 41 H 4.905661 7.147506 6.289711 9.754640 6.914150 42 H 7.650952 10.058548 9.631603 13.909775 10.615917 43 H 6.516135 8.768600 8.653566 13.591651 9.854988 44 H 3.360048 5.098168 4.953607 9.792507 6.061692 45 H 2.574945 3.925630 3.505184 8.033362 4.421364 46 H 2.772021 4.808876 4.204771 8.592084 5.104832 47 H 2.697961 4.502147 4.416553 9.465903 5.610507 48 H 3.440249 5.717133 5.413430 10.251442 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407764 1.399462 0.000000 24 C 2.788220 2.425581 1.398892 0.000000 25 C 2.413709 2.788629 2.408002 1.386174 0.000000 26 C 8.008903 9.046813 9.004994 7.912190 6.708814 27 C 8.684960 9.588905 9.348332 8.143263 7.066461 28 C 10.068183 10.972484 10.709576 9.484606 8.431898 29 C 10.821510 11.825477 11.689687 10.520384 9.386275 30 C 10.294485 11.398732 11.425338 10.350104 9.126757 31 C 8.937394 10.065836 10.152128 9.127190 7.871706 32 H 7.919930 8.351954 8.078874 7.333355 6.846802 33 H 9.042410 9.998589 10.057736 9.169900 8.123854 34 H 5.100103 5.985477 5.825310 4.716000 3.535731 35 H 6.793228 8.061641 8.386875 7.535419 6.162851 36 H 2.942336 4.261379 5.271710 5.279856 4.279988 37 H 1.084508 2.133704 3.385941 3.872477 3.401232 38 H 2.147358 1.083906 2.156642 3.407117 3.872506 39 H 3.872199 3.407247 2.156109 1.083988 2.147855 40 H 3.394853 3.872186 3.391295 2.142975 1.083572 41 H 8.246910 9.035956 8.663392 7.405625 6.430590 42 H 11.899663 12.892569 12.728957 11.540112 10.427798 43 H 11.020129 12.176537 12.286712 11.258018 10.001995 44 H 6.998736 8.151549 8.473048 7.720536 6.495922 45 H 5.339533 6.428645 6.726394 6.025651 4.851451 46 H 6.463730 7.450391 7.320605 6.160139 4.928911 47 H 6.816320 7.972952 8.115144 7.141651 5.825828 48 H 7.845055 8.947107 8.939464 7.825702 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405893 1.385433 0.000000 29 C 2.824642 2.428647 1.385086 0.000000 30 C 2.442791 2.786067 2.381297 1.390394 0.000000 31 C 1.394798 2.379036 2.720967 2.393795 1.384206 32 H 5.574446 5.511345 6.296791 7.067142 7.117497 33 H 3.037203 3.513742 3.888805 3.883002 3.446319 34 H 3.197243 3.608351 4.992938 5.876647 5.635547 35 H 2.756827 4.038584 4.997213 5.053520 4.097483 36 H 7.296588 8.318220 9.606616 10.029961 9.206131 37 H 8.305398 9.121968 10.490501 11.129197 10.477896 38 H 10.017915 10.604710 11.989049 12.811790 12.339333 39 H 8.140813 8.187798 9.476556 10.605352 10.576489 40 H 5.904484 6.147514 7.491442 8.494958 8.326496 41 H 2.145597 1.081631 2.146359 3.402953 3.867594 42 H 3.907610 3.404266 2.147053 1.083164 2.162610 43 H 3.409815 3.868995 3.377986 2.162607 1.083431 44 H 2.747721 3.986312 4.920939 4.979341 4.051895 45 H 3.461157 4.469780 5.690399 6.120201 5.428737 46 H 3.332284 3.678863 4.772925 5.479141 5.251436 47 H 4.011549 4.744090 5.669289 5.993578 5.429968 48 H 2.669606 3.206012 3.958712 4.274735 3.880764 31 32 33 34 35 31 C 0.000000 32 H 6.419395 0.000000 33 H 2.988442 4.161543 0.000000 34 H 4.435702 4.992942 4.912417 0.000000 35 H 2.821856 7.126032 4.729971 3.499246 0.000000 36 H 7.842618 8.806857 8.543771 5.247740 5.211176 37 H 9.099009 8.376366 9.216636 5.630061 6.805280 38 H 10.991993 9.096627 10.831938 7.005942 8.928805 39 H 9.429604 7.383790 9.447168 5.001448 8.073515 40 H 7.129162 6.497715 7.548318 2.761030 5.623702 41 H 3.366823 5.165792 4.088806 3.167180 4.521344 42 H 3.386803 7.828466 4.645182 6.929811 6.061123 43 H 2.135328 7.911335 3.972724 6.557247 4.569962 44 H 2.816157 5.159383 2.707758 3.629692 2.568531 45 H 4.111734 4.597346 3.801682 2.534782 3.068144 46 H 4.260597 7.379366 6.166129 2.657955 3.061182 47 H 4.436052 8.580400 6.760010 3.902101 2.514681 48 H 3.080726 7.836376 5.637095 3.751694 2.474190 36 37 38 39 40 36 H 0.000000 37 H 2.336882 0.000000 38 H 4.727228 2.458531 0.000000 39 H 6.290349 4.956416 4.301636 0.000000 40 H 4.745853 4.297047 4.956070 2.473167 0.000000 41 H 8.223232 8.795528 10.074054 7.347617 5.466960 42 H 11.093960 12.212298 13.883322 11.584498 9.516854 43 H 9.714066 11.119630 13.085244 11.536980 9.243471 44 H 5.988553 7.000756 8.947952 8.245574 6.077349 45 H 4.831467 5.442998 7.240792 6.601261 4.560283 46 H 5.819938 6.901554 8.477860 6.381158 4.040644 47 H 5.394290 7.007770 8.907609 7.552352 5.154149 48 H 6.715008 8.126549 9.938011 8.087111 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287564 0.000000 43 H 4.950601 2.519676 0.000000 44 H 4.468630 5.976092 4.532013 0.000000 45 H 4.538940 7.175265 6.084303 1.772630 0.000000 46 H 3.518044 6.439611 6.086237 4.761914 4.406843 47 H 4.912502 6.913727 6.010995 4.912777 4.850442 48 H 3.563212 5.176524 4.579712 4.426523 4.754103 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774108 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322628 0.0729771 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5479312164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5054781683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000222 0.000017 0.000014 Rot= 1.000000 0.000000 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2389 723. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2909 1511. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 6 cycles NFock= 6 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 0.000002971 0.000002343 0.000000914 2 9 -0.000001809 0.000002317 0.000002416 3 9 -0.000002347 0.000001023 0.000001058 4 8 -0.000000650 0.000000538 0.000001510 5 7 0.000004595 -0.000001035 -0.000000127 6 7 0.000002434 -0.000000249 -0.000001550 7 7 -0.000001706 -0.000003264 -0.000003082 8 7 0.000000912 0.000001793 0.000001115 9 7 -0.000001943 -0.000003819 -0.000001835 10 6 0.000000418 -0.000003397 0.000005329 11 6 0.000000722 0.000003590 -0.000001511 12 6 -0.000002833 -0.000002373 0.000000259 13 6 0.000004954 0.000000603 0.000000669 14 6 -0.000001866 -0.000001472 0.000001918 15 6 0.000003107 0.000000714 -0.000001257 16 6 -0.000004221 0.000001850 -0.000002900 17 6 -0.000001583 0.000000702 0.000002520 18 6 -0.000001854 -0.000002708 -0.000001222 19 6 0.000006480 -0.000002187 0.000000283 20 6 0.000001488 -0.000000215 -0.000000521 21 6 0.000001642 0.000000123 0.000002063 22 6 -0.000001409 -0.000000941 -0.000001179 23 6 -0.000006256 -0.000001242 -0.000001791 24 6 0.000000915 -0.000002454 -0.000001746 25 6 -0.000000826 -0.000000719 -0.000000327 26 6 -0.000000309 -0.000000162 -0.000000934 27 6 -0.000002336 0.000002116 0.000000618 28 6 -0.000001814 0.000001424 -0.000002639 29 6 0.000000020 -0.000000769 0.000003142 30 6 0.000001551 0.000000597 -0.000001470 31 6 0.000003530 0.000000139 -0.000000001 32 1 0.000001984 -0.000001395 0.000000262 33 1 0.000001491 -0.000000274 0.000001931 34 1 -0.000000701 0.000000644 -0.000002615 35 1 0.000000254 0.000000530 0.000001224 36 1 0.000000109 0.000000357 0.000000669 37 1 0.000000403 -0.000001215 -0.000000561 38 1 0.000001000 -0.000001404 -0.000001248 39 1 -0.000000373 -0.000001099 -0.000000916 40 1 -0.000001057 -0.000000997 -0.000000887 41 1 -0.000001012 0.000000307 -0.000000446 42 1 -0.000000068 0.000001755 0.000000988 43 1 0.000000084 0.000002229 0.000000503 44 1 0.000000305 0.000002139 0.000000621 45 1 0.000002921 0.000000935 -0.000000716 46 1 -0.000002918 0.000001300 -0.000000802 47 1 -0.000002997 0.000000927 0.000000562 48 1 -0.000001402 0.000002395 0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006480 RMS 0.000001948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004690 RMS 0.000001028 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -1.54D-08 DEPred=-1.64D-08 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00191 0.00299 0.00346 0.00519 Eigenvalues --- 0.00619 0.00676 0.00885 0.00977 0.01340 Eigenvalues --- 0.01583 0.01586 0.01726 0.01870 0.01923 Eigenvalues --- 0.01956 0.01986 0.02052 0.02098 0.02143 Eigenvalues --- 0.02159 0.02177 0.02230 0.02258 0.02305 Eigenvalues --- 0.02352 0.02403 0.02558 0.02673 0.02734 Eigenvalues --- 0.02986 0.03444 0.03728 0.04267 0.04441 Eigenvalues --- 0.04512 0.04873 0.05256 0.05390 0.05417 Eigenvalues --- 0.05541 0.05727 0.05902 0.06481 0.06958 Eigenvalues --- 0.07390 0.07719 0.07858 0.08837 0.11318 Eigenvalues --- 0.11746 0.12588 0.13007 0.13808 0.14036 Eigenvalues --- 0.14189 0.14400 0.14745 0.15171 0.15590 Eigenvalues --- 0.15730 0.15734 0.15866 0.15976 0.16482 Eigenvalues --- 0.17055 0.18038 0.18642 0.19159 0.19587 Eigenvalues --- 0.20492 0.20917 0.21485 0.21671 0.22099 Eigenvalues --- 0.22443 0.22541 0.23011 0.23291 0.23746 Eigenvalues --- 0.24416 0.24678 0.25040 0.26147 0.26830 Eigenvalues --- 0.27621 0.27960 0.28673 0.29297 0.30425 Eigenvalues --- 0.31055 0.31828 0.32877 0.33245 0.33674 Eigenvalues --- 0.33994 0.34193 0.34520 0.34593 0.34977 Eigenvalues --- 0.35166 0.35244 0.35468 0.35478 0.35630 Eigenvalues --- 0.35774 0.35942 0.36001 0.36233 0.36606 Eigenvalues --- 0.36665 0.37355 0.37766 0.39427 0.39654 Eigenvalues --- 0.40943 0.42126 0.43230 0.43657 0.44302 Eigenvalues --- 0.44652 0.45686 0.46075 0.46397 0.47920 Eigenvalues --- 0.48076 0.48526 0.49516 0.49875 0.50117 Eigenvalues --- 0.52039 0.52166 0.52715 0.54408 0.59212 Eigenvalues --- 0.61097 0.65553 1.24881 Eigenvalue 1 is 4.97D-06 Eigenvector: D73 D74 D75 D65 D63 1 -0.33328 -0.24781 -0.22633 0.18994 0.18359 D67 D52 D35 D106 D32 1 0.17812 0.17554 -0.16485 0.15956 -0.15708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-5.51477659D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22930 0.01381 -0.14904 0.35152 0.55440 Iteration 1 RMS(Cart)= 0.00057951 RMS(Int)= 0.00000005 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 3.27709 0.00000 -0.00001 0.00001 0.00000 3.27709 R2 3.24743 0.00000 0.00000 0.00007 0.00006 3.24749 R3 2.56125 0.00000 0.00000 0.00000 0.00001 2.56125 R4 2.53911 0.00000 0.00000 -0.00001 -0.00001 2.53910 R5 2.65189 0.00000 0.00000 -0.00001 -0.00002 2.65187 R6 1.83957 0.00000 0.00000 0.00001 0.00001 1.83958 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00002 -0.00002 2.54155 R9 2.73368 0.00000 0.00000 -0.00002 -0.00002 2.73366 R10 2.49428 0.00000 -0.00001 0.00001 0.00000 2.49428 R11 2.56900 0.00000 0.00001 0.00003 0.00005 2.56904 R12 2.49543 0.00000 0.00000 -0.00004 -0.00005 2.49538 R13 2.46132 0.00000 0.00001 -0.00003 -0.00002 2.46130 R14 2.60700 0.00000 0.00001 0.00001 0.00002 2.60702 R15 2.19139 0.00000 0.00000 0.00001 0.00001 2.19140 R16 2.04221 0.00000 0.00000 0.00003 0.00003 2.04224 R17 2.04190 0.00000 0.00000 -0.00005 -0.00005 2.04185 R18 2.93590 0.00000 -0.00001 0.00005 0.00004 2.93593 R19 2.06086 0.00000 0.00000 0.00006 0.00006 2.06093 R20 2.06060 0.00000 0.00000 0.00003 0.00002 2.06062 R21 2.95559 0.00000 0.00001 -0.00006 -0.00005 2.95554 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90164 0.00000 0.00000 0.00001 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00002 0.00001 2.84663 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 -0.00004 -0.00004 2.06341 R27 2.06445 0.00000 0.00000 0.00001 0.00002 2.06447 R28 2.06413 0.00000 0.00000 0.00001 0.00001 2.06414 R29 2.58128 0.00000 0.00000 -0.00002 -0.00002 2.58126 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00000 0.00001 2.78690 R32 2.71317 0.00000 0.00001 -0.00001 -0.00001 2.71317 R33 2.64561 0.00000 0.00000 -0.00002 -0.00002 2.64560 R34 2.64479 0.00000 0.00000 -0.00003 -0.00002 2.64477 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00002 0.00002 2.04944 R37 2.64460 0.00000 0.00000 -0.00002 -0.00002 2.64458 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 -0.00002 -0.00002 2.64351 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 -0.00001 -0.00001 2.63359 R44 2.63579 0.00000 0.00000 -0.00003 -0.00003 2.63576 R45 2.61809 0.00000 0.00000 0.00002 0.00002 2.61811 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61576 R51 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04738 A1 1.56289 0.00000 0.00001 0.00001 0.00002 1.56291 A2 1.86317 0.00000 -0.00001 0.00011 0.00010 1.86327 A3 1.91281 0.00000 0.00000 -0.00003 -0.00003 1.91278 A4 2.11053 0.00000 -0.00001 0.00007 0.00007 2.11060 A5 2.25784 0.00000 0.00001 -0.00004 -0.00004 2.25780 A6 1.78761 0.00000 0.00000 0.00002 0.00002 1.78763 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00009 0.00009 1.95834 A9 2.00981 0.00000 0.00000 -0.00003 -0.00004 2.00978 A10 2.12247 0.00000 0.00001 0.00002 0.00003 2.12250 A11 2.15088 0.00000 0.00000 0.00001 0.00000 2.15089 A12 1.92906 0.00000 0.00000 0.00004 0.00004 1.92909 A13 2.14426 0.00000 0.00000 -0.00003 -0.00003 2.14423 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95467 0.00000 -0.00001 0.00011 0.00010 1.95477 A16 1.90275 0.00000 0.00001 0.00000 0.00000 1.90276 A17 1.85841 0.00000 -0.00001 -0.00004 -0.00006 1.85836 A18 1.93027 0.00000 0.00002 -0.00008 -0.00007 1.93021 A19 1.91785 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89777 0.00000 0.00001 -0.00001 0.00000 1.89777 A21 1.91469 0.00000 0.00000 0.00001 0.00001 1.91470 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 0.00002 0.00002 1.86863 A24 1.91565 0.00000 0.00000 -0.00003 -0.00003 1.91562 A25 1.90768 0.00000 -0.00001 -0.00012 -0.00013 1.90756 A26 1.92726 0.00000 0.00000 0.00011 0.00011 1.92737 A27 1.94335 0.00000 -0.00001 -0.00001 -0.00002 1.94333 A28 1.92683 0.00000 0.00000 -0.00003 -0.00003 1.92680 A29 1.88490 0.00000 0.00000 0.00003 0.00003 1.88492 A30 1.91507 0.00000 0.00002 0.00004 0.00006 1.91514 A31 1.90283 0.00000 -0.00001 0.00002 0.00001 1.90284 A32 1.88969 0.00000 0.00000 -0.00005 -0.00005 1.88963 A33 1.92177 0.00000 0.00002 -0.00008 -0.00006 1.92171 A34 1.92641 0.00000 0.00000 0.00003 0.00003 1.92644 A35 1.92849 0.00000 -0.00001 0.00002 0.00000 1.92850 A36 1.89917 0.00000 0.00000 0.00001 0.00001 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00002 0.00002 1.89132 A39 1.98456 0.00000 0.00000 -0.00006 -0.00006 1.98450 A40 2.14461 0.00000 0.00001 0.00007 0.00008 2.14469 A41 2.15394 0.00000 -0.00001 -0.00001 -0.00002 2.15392 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00003 0.00003 2.11062 A44 2.24634 0.00000 0.00000 -0.00003 -0.00003 2.24631 A45 1.99294 0.00000 0.00000 -0.00005 -0.00005 1.99289 A46 2.08169 0.00000 0.00000 0.00005 0.00005 2.08174 A47 2.20850 0.00000 0.00000 -0.00001 0.00000 2.20850 A48 2.11368 0.00000 0.00000 0.00003 0.00003 2.11371 A49 2.09041 0.00000 0.00000 -0.00002 -0.00002 2.09040 A50 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 -0.00003 -0.00003 2.09970 A53 2.07680 0.00000 0.00000 0.00003 0.00003 2.07683 A54 2.08841 0.00000 0.00000 0.00002 0.00002 2.08843 A55 2.10000 0.00000 0.00000 -0.00001 0.00000 2.10000 A56 2.09473 0.00000 0.00000 -0.00001 -0.00002 2.09471 A57 2.09195 0.00000 0.00001 0.00007 0.00008 2.09204 A58 2.09377 0.00000 -0.00001 -0.00004 -0.00005 2.09372 A59 2.09745 0.00000 0.00000 -0.00003 -0.00003 2.09742 A60 2.08875 0.00000 0.00000 0.00002 0.00002 2.08876 A61 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09456 A62 2.09985 0.00000 0.00000 0.00000 0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 -0.00002 -0.00002 2.08467 A65 2.09237 0.00000 0.00000 0.00002 0.00002 2.09238 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00000 0.00000 0.00000 2.13996 A68 2.04410 0.00000 0.00000 0.00000 -0.00001 2.04409 A69 2.09316 0.00000 0.00000 0.00001 0.00001 2.09317 A70 2.08828 0.00000 0.00000 0.00001 0.00001 2.08830 A71 2.10172 0.00000 0.00000 -0.00002 -0.00002 2.10170 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 -0.00001 -0.00001 2.13751 A75 2.06263 0.00000 0.00000 -0.00001 -0.00001 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00001 0.00001 2.11928 A78 2.08138 0.00000 0.00000 0.00001 0.00001 2.08138 A79 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11888 A80 2.08292 0.00000 0.00000 0.00000 0.00001 2.08292 A81 2.08420 0.00000 0.00000 -0.00001 -0.00001 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00001 0.00001 2.14759 A84 3.14083 0.00000 0.00000 -0.00007 -0.00007 3.14076 A85 3.14269 0.00000 0.00002 -0.00023 -0.00022 3.14247 D1 -0.00006 0.00000 -0.00001 -0.00014 -0.00016 -0.00021 D2 3.12822 0.00000 0.00003 0.00000 0.00002 3.12825 D3 0.00820 0.00000 0.00000 0.00014 0.00014 0.00835 D4 -3.11211 0.00000 0.00000 -0.00003 -0.00003 -3.11214 D5 1.24436 0.00000 0.00005 0.00013 0.00019 1.24454 D6 -0.87057 0.00000 0.00005 0.00016 0.00021 -0.87036 D7 -2.97057 0.00000 0.00004 0.00001 0.00005 -2.97052 D8 0.00567 0.00000 0.00000 0.00001 0.00001 0.00568 D9 3.08518 0.00000 0.00003 0.00003 0.00007 3.08524 D10 -0.00702 0.00000 0.00002 -0.00005 -0.00003 -0.00705 D11 3.14064 0.00000 0.00000 0.00002 0.00001 3.14065 D12 -3.07971 0.00000 -0.00002 -0.00008 -0.00010 -3.07981 D13 0.06795 0.00000 -0.00004 -0.00001 -0.00005 0.06789 D14 -1.59315 0.00000 -0.00010 0.00010 0.00000 -1.59315 D15 2.54816 0.00000 -0.00011 0.00013 0.00002 2.54818 D16 0.50359 0.00000 -0.00012 0.00017 0.00005 0.50364 D17 1.47277 0.00000 -0.00005 0.00013 0.00007 1.47284 D18 -0.66911 0.00000 -0.00006 0.00016 0.00009 -0.66901 D19 -2.71368 0.00000 -0.00007 0.00020 0.00013 -2.71356 D20 -0.00270 0.00000 -0.00002 0.00003 0.00001 -0.00269 D21 3.13201 0.00000 0.00000 -0.00008 -0.00007 3.13194 D22 -0.00131 0.00000 0.00003 -0.00006 -0.00003 -0.00134 D23 -3.13590 0.00000 0.00001 0.00005 0.00006 -3.13584 D24 0.00493 0.00000 -0.00003 0.00007 0.00004 0.00497 D25 3.14017 0.00000 0.00000 -0.00001 -0.00001 3.14016 D26 -0.00812 0.00000 0.00002 0.00010 0.00012 -0.00800 D27 -3.13633 0.00000 -0.00002 -0.00004 -0.00006 -3.13639 D28 0.01486 0.00000 -0.00002 0.00001 0.00000 0.01485 D29 -3.13718 0.00000 0.00003 -0.00017 -0.00014 -3.13732 D30 0.94175 0.00000 -0.00002 0.00024 0.00021 0.94196 D31 3.06491 0.00000 -0.00002 0.00024 0.00022 3.06513 D32 -1.10217 0.00000 -0.00002 0.00028 0.00026 -1.10192 D33 3.06792 0.00000 -0.00002 0.00025 0.00024 3.06816 D34 -1.09210 0.00000 -0.00001 0.00025 0.00024 -1.09186 D35 1.02401 0.00000 -0.00001 0.00029 0.00028 1.02428 D36 -1.11995 0.00000 0.00001 0.00020 0.00021 -1.11974 D37 1.00321 0.00000 0.00001 0.00020 0.00021 1.00342 D38 3.11932 0.00000 0.00001 0.00024 0.00025 3.11956 D39 -1.03718 0.00000 -0.00002 -0.00004 -0.00005 -1.03723 D40 1.09453 0.00000 0.00001 -0.00002 -0.00001 1.09452 D41 -3.12574 0.00000 0.00000 -0.00007 -0.00007 -3.12581 D42 3.13165 0.00000 -0.00002 -0.00004 -0.00006 3.13160 D43 -1.01983 0.00000 0.00001 -0.00002 -0.00001 -1.01984 D44 1.04309 0.00000 0.00000 -0.00007 -0.00007 1.04302 D45 1.02736 0.00000 -0.00001 0.00006 0.00005 1.02741 D46 -3.12412 0.00000 0.00002 0.00008 0.00010 -3.12402 D47 -1.06120 0.00000 0.00001 0.00003 0.00004 -1.06116 D48 -0.03115 0.00000 -0.00004 -0.00027 -0.00031 -0.03146 D49 -3.13941 0.00000 0.00000 0.00004 0.00004 -3.13937 D50 2.04165 0.00000 -0.00005 -0.00031 -0.00036 2.04129 D51 -1.06661 0.00000 -0.00001 0.00000 0.00000 -1.06662 D52 -2.13248 0.00000 -0.00005 -0.00036 -0.00041 -2.13289 D53 1.04244 0.00000 -0.00001 -0.00005 -0.00005 1.04238 D54 1.00482 0.00000 0.00001 -0.00009 -0.00008 1.00475 D55 3.10193 0.00000 0.00002 -0.00010 -0.00008 3.10185 D56 -1.08962 0.00000 0.00000 -0.00004 -0.00004 -1.08966 D57 -1.13366 0.00000 0.00000 -0.00007 -0.00007 -1.13373 D58 0.96345 0.00000 0.00001 -0.00008 -0.00008 0.96337 D59 3.05508 0.00000 -0.00001 -0.00003 -0.00003 3.05504 D60 3.08271 0.00000 -0.00001 -0.00004 -0.00005 3.08266 D61 -1.10337 0.00000 0.00000 -0.00006 -0.00006 -1.10343 D62 0.98826 0.00000 -0.00001 0.00000 -0.00001 0.98825 D63 2.36786 0.00000 -0.00010 -0.00032 -0.00042 2.36744 D64 -0.78833 0.00000 -0.00006 -0.00017 -0.00023 -0.78855 D65 -1.76706 0.00000 -0.00010 -0.00033 -0.00043 -1.76749 D66 1.35993 0.00000 -0.00005 -0.00018 -0.00023 1.35970 D67 0.30788 0.00000 -0.00009 -0.00031 -0.00041 0.30747 D68 -2.84832 0.00000 -0.00005 -0.00016 -0.00021 -2.84853 D69 -0.01460 0.00000 0.00001 -0.00012 -0.00011 -0.01471 D70 3.13833 0.00000 -0.00004 0.00008 0.00004 3.13837 D71 3.10360 0.00000 0.00001 0.00007 0.00009 3.10369 D72 -0.02666 0.00000 -0.00004 0.00027 0.00023 -0.02642 D73 2.83204 0.00000 0.00008 0.00061 0.00069 2.83273 D74 -0.30788 0.00000 0.00010 0.00044 0.00053 -0.30735 D75 -0.32141 0.00000 0.00013 0.00040 0.00053 -0.32088 D76 2.82186 0.00000 0.00015 0.00023 0.00038 2.82223 D77 3.13136 0.00000 0.00000 -0.00022 -0.00021 3.13115 D78 -0.02956 0.00000 0.00003 -0.00016 -0.00013 -0.02969 D79 -0.01189 0.00000 -0.00001 -0.00005 -0.00006 -0.01195 D80 3.11037 0.00000 0.00001 0.00001 0.00002 3.11039 D81 -3.13498 0.00000 -0.00003 0.00027 0.00024 -3.13473 D82 0.00075 0.00000 -0.00001 0.00024 0.00024 0.00099 D83 0.00825 0.00000 -0.00001 0.00010 0.00009 0.00835 D84 -3.13920 0.00000 0.00001 0.00007 0.00008 -3.13912 D85 0.00727 0.00000 0.00002 -0.00004 -0.00002 0.00725 D86 3.13901 0.00000 0.00002 0.00010 0.00012 3.13913 D87 -3.11525 0.00000 0.00000 -0.00010 -0.00010 -3.11535 D88 0.01650 0.00000 -0.00001 0.00005 0.00004 0.01654 D89 3.13891 0.00000 -0.00003 0.00003 0.00000 3.13891 D90 0.00109 0.00000 -0.00001 0.00007 0.00006 0.00115 D91 0.00713 0.00000 -0.00002 -0.00012 -0.00014 0.00700 D92 -3.13069 0.00000 0.00000 -0.00007 -0.00007 -3.13076 D93 3.14070 0.00000 0.00000 0.00003 0.00003 3.14073 D94 0.00186 0.00000 -0.00001 0.00001 0.00000 0.00186 D95 -0.00467 0.00000 -0.00002 -0.00002 -0.00003 -0.00470 D96 3.13968 0.00000 -0.00002 -0.00004 -0.00006 3.13961 D97 -0.00007 0.00000 0.00003 -0.00007 -0.00005 -0.00011 D98 -3.13577 0.00000 0.00000 -0.00004 -0.00004 -3.13581 D99 3.13876 0.00000 0.00003 -0.00005 -0.00002 3.13875 D100 0.00306 0.00000 0.00001 -0.00002 -0.00001 0.00305 D101 -3.10871 0.00000 0.00004 0.00021 0.00025 -3.10846 D102 0.02603 0.00000 0.00003 0.00020 0.00022 0.02626 D103 0.00134 0.00000 0.00000 -0.00008 -0.00008 0.00126 D104 3.13608 0.00000 -0.00001 -0.00009 -0.00011 3.13597 D105 -0.02355 0.00000 -0.00004 -0.00024 -0.00028 -0.02383 D106 3.10734 0.00000 -0.00004 -0.00031 -0.00035 3.10699 D107 -3.13279 0.00000 0.00001 0.00006 0.00006 -3.13273 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13982 0.00000 -0.00001 0.00016 0.00014 3.13996 D110 0.00009 0.00000 0.00000 0.00016 0.00016 0.00025 D111 0.00514 0.00000 0.00000 0.00017 0.00017 0.00530 D112 -3.13460 0.00000 0.00002 0.00017 0.00019 -3.13441 D113 -3.14078 0.00000 0.00001 -0.00013 -0.00012 -3.14090 D114 -0.00012 0.00000 0.00000 -0.00011 -0.00011 -0.00023 D115 -0.00105 0.00000 -0.00001 -0.00014 -0.00014 -0.00120 D116 3.13961 0.00000 -0.00002 -0.00012 -0.00014 3.13947 D117 0.00053 0.00000 0.00001 0.00004 0.00004 0.00057 D118 3.14123 0.00000 0.00000 0.00008 0.00008 3.14131 D119 -3.14012 0.00000 0.00002 0.00002 0.00004 -3.14009 D120 0.00058 0.00000 0.00001 0.00006 0.00007 0.00065 D121 3.13205 0.00000 -0.00001 -0.00003 -0.00004 3.13201 D122 0.00097 0.00000 -0.00001 0.00004 0.00003 0.00100 D123 -0.00867 0.00000 0.00000 -0.00007 -0.00008 -0.00874 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002574 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-1.729137D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991567 7.926729 6.673369 2 9 0 -2.016759 10.807930 2.836136 3 9 0 2.402365 9.484401 -0.008503 4 8 0 1.073516 8.395043 4.460113 5 7 0 1.118550 11.163007 5.087999 6 7 0 2.141120 10.900377 5.932806 7 7 0 2.715837 12.530375 4.473879 8 7 0 -0.509400 7.358303 6.485052 9 7 0 3.786397 4.283475 11.984225 10 6 0 3.070136 11.744812 5.525328 11 6 0 1.482044 12.129904 4.226706 12 6 0 -0.105921 10.394596 5.141243 13 6 0 -0.065439 9.168385 4.188074 14 6 0 -1.363919 8.315442 4.368469 15 6 0 -1.368341 7.099163 3.431265 16 6 0 -1.496635 7.856969 5.797223 17 6 0 -2.207817 7.237649 8.038705 18 6 0 -0.889252 7.009469 7.764605 19 6 0 2.996641 4.746836 11.272643 20 6 0 0.111240 6.432964 8.681988 21 6 0 -0.107106 6.403841 10.064540 22 6 0 0.833295 5.848977 10.917557 23 6 0 2.017699 5.319868 10.392489 24 6 0 2.251669 5.352216 9.013690 25 6 0 1.302059 5.905925 8.169228 26 6 0 0.056891 9.654119 2.746384 27 6 0 1.182574 9.332395 1.990374 28 6 0 1.305087 9.809567 0.695482 29 6 0 0.341351 10.608899 0.103260 30 6 0 -0.787301 10.936375 0.846296 31 6 0 -0.908000 10.457985 2.139583 32 1 0 4.035713 11.800576 6.007489 33 1 0 0.824823 12.505587 3.455728 34 1 0 0.919299 7.960119 5.317252 35 1 0 -2.220508 8.950523 4.131693 36 1 0 -2.755880 7.024473 8.944240 37 1 0 -1.009979 6.832915 10.485127 38 1 0 0.659066 5.831676 11.987230 39 1 0 3.170826 4.943271 8.610026 40 1 0 1.477443 5.927875 7.100170 41 1 0 1.958988 8.715650 2.422502 42 1 0 0.472561 10.965090 -0.911215 43 1 0 -1.573223 11.558293 0.434761 44 1 0 -0.945099 11.045557 4.893398 45 1 0 -0.215808 10.058981 6.172908 46 1 0 -0.485687 6.482445 3.612499 47 1 0 -2.261887 6.493292 3.598550 48 1 0 -1.361027 7.420689 2.387391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896522 0.000000 3 F 8.727443 5.419628 0.000000 4 O 4.652174 4.243717 4.787596 0.000000 5 N 5.466256 3.876485 5.517267 2.838643 0.000000 6 N 5.977917 5.185159 6.113296 3.096014 1.352154 7 N 7.655441 5.295893 5.428441 4.449536 2.190471 8 N 2.553375 5.242772 7.427310 2.771432 4.367809 9 N 9.349828 12.646449 13.144988 8.993162 10.099668 10 C 7.255343 5.829752 6.014870 4.042540 2.082892 11 C 6.608028 3.990354 5.077664 3.764380 1.344932 12 C 4.094476 3.022527 5.799986 2.419343 1.446589 13 C 4.034925 2.885048 4.878646 1.403311 2.488015 14 C 2.848315 2.997790 5.891456 2.440456 3.845648 15 C 3.719000 3.811769 5.633791 2.949661 5.044228 16 C 1.734162 4.212688 7.180334 2.946705 4.274586 17 C 1.718498 6.312696 9.542496 4.991295 5.931258 18 C 2.540056 6.323716 8.796661 4.085577 5.333607 19 C 8.192904 11.534544 12.249978 7.963567 9.107376 20 C 3.986639 7.605439 9.491321 4.753941 6.025342 21 C 4.705247 8.677131 10.828366 6.063692 6.994130 22 C 6.079453 9.900676 11.621406 6.945411 7.893290 23 C 6.761680 10.173207 11.210350 6.748427 7.942818 24 C 6.292594 9.281513 9.924598 5.601956 7.103542 25 C 4.975587 7.967815 8.993968 4.472748 6.096274 26 C 5.262906 2.374734 3.622079 2.357046 2.981112 27 C 6.428825 3.623292 2.346595 2.643886 3.598683 28 C 7.598779 4.076002 1.343632 4.028269 4.600088 29 C 7.840198 3.615095 2.350482 4.941598 5.075303 30 C 6.918926 2.342548 3.607337 4.793817 4.655715 31 C 5.594973 1.355358 4.064561 3.683340 3.646522 32 H 8.051879 6.904726 6.650162 4.771439 3.124387 33 H 6.773772 3.367569 4.859743 4.238775 2.133801 34 H 4.139449 4.783974 5.734684 0.973463 3.217259 35 H 2.846542 2.273751 6.228740 3.356637 4.118121 36 H 2.454887 7.222866 10.621222 6.053936 6.856331 37 H 4.433127 8.678791 11.348601 6.563687 7.239428 38 H 6.778900 10.754797 12.660139 7.962419 8.731186 39 H 7.115247 9.728467 9.771973 5.790960 7.436506 40 H 4.914226 7.362498 8.002350 3.635929 5.619987 41 H 6.572690 4.511684 2.587924 2.244707 3.714939 42 H 8.874556 4.501562 2.594508 5.984769 6.037139 43 H 7.356642 2.554676 4.505864 5.763231 5.390224 44 H 4.133209 2.331791 6.137699 3.359727 2.076129 45 H 3.535789 3.865022 6.737567 2.713800 2.043627 46 H 4.211213 4.653681 5.519443 2.609137 5.163172 47 H 3.470113 4.388333 6.611567 3.934954 5.954163 48 H 4.613496 3.479190 4.915520 3.342536 5.238945 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.458310 6.418512 0.000000 9 N 9.116469 11.205479 7.625571 0.000000 10 C 1.319916 1.359478 5.742440 9.894540 0.000000 11 C 2.203836 1.320498 5.642177 11.271893 2.087283 12 C 2.435483 3.601284 3.344801 9.966059 3.472455 13 C 3.303451 4.372660 2.957973 9.973913 4.272945 14 C 4.627563 5.866956 2.475125 10.039036 5.723613 15 C 5.746587 6.875000 3.182852 10.375574 6.757754 16 C 4.744891 6.429377 1.302464 8.885904 6.003720 17 C 6.063303 8.059981 2.304998 7.760469 7.381624 18 C 5.260971 7.369257 1.379575 6.862794 6.566170 19 C 8.192183 10.338546 6.483295 1.159640 9.055866 20 C 5.624607 7.853059 2.463325 5.388122 6.850935 21 C 6.507272 8.761217 3.726335 4.831201 7.695797 22 C 7.216287 9.471327 4.871138 3.508474 8.297015 23 C 7.144655 9.354611 5.080305 2.595386 8.128763 24 C 6.347139 8.505957 4.247575 3.510224 7.328291 25 C 5.536259 7.716068 2.868315 4.833061 6.648978 26 C 4.006302 4.281014 4.423697 11.317717 4.601432 27 C 4.349729 4.329638 5.192490 11.495588 4.677451 28 C 5.414645 4.865110 6.543713 12.811335 5.494359 29 C 6.108005 5.332219 7.212311 13.893763 6.175385 30 C 5.869372 5.288872 6.683967 13.756208 6.117739 31 C 4.886858 4.782878 5.352571 12.533112 5.380033 32 H 2.098908 2.150962 6.373375 9.606786 1.080707 33 H 3.231911 2.147831 6.119762 12.211032 3.146975 34 H 3.242973 4.982576 1.940907 8.135507 4.358130 35 H 5.105853 6.107367 3.316829 10.932817 6.143385 36 H 6.933397 8.957610 3.347495 7.717252 8.240936 37 H 6.870029 9.081732 4.065367 5.634906 8.085399 38 H 8.033945 10.273915 5.828367 3.489575 9.084857 39 H 6.611726 8.653258 4.887939 3.492774 7.469034 40 H 5.150630 7.212769 2.524289 5.647062 6.233263 41 H 4.138651 4.396941 4.943647 10.696268 4.476382 42 H 7.044778 6.040003 8.287215 14.896908 6.984586 43 H 6.667660 5.971218 7.441617 14.664195 6.892709 44 H 3.259784 3.972799 4.039683 10.880838 4.124367 45 H 2.514101 4.193927 2.734464 9.118417 3.749508 46 H 5.639332 6.897042 3.003207 9.652563 6.632895 47 H 6.652640 7.873392 3.485878 10.572822 7.727962 48 H 6.078095 6.861716 4.185689 11.333019 6.941175 11 12 13 14 15 11 C 0.000000 12 C 2.523748 0.000000 13 C 3.341675 1.553629 0.000000 14 C 4.761273 2.550024 1.564002 0.000000 15 C 5.836590 3.921429 2.559686 1.535482 0.000000 16 C 5.440316 2.967145 2.521407 1.506369 2.487666 17 C 7.216687 4.772794 4.810912 3.917197 4.685338 18 C 6.660227 4.353701 4.258069 3.669415 4.360665 19 C 10.317409 8.894782 8.894804 8.911625 9.277592 20 C 7.360962 5.317759 5.263934 4.932166 5.495732 21 C 8.330276 6.337585 6.494404 6.138324 6.787821 22 C 9.199913 7.410167 7.557256 7.334967 7.902830 23 C 9.202195 7.605143 7.592450 7.529782 7.942908 24 C 8.333343 6.780831 6.574094 6.590240 6.878937 25 C 7.369789 5.594575 5.325718 5.230581 5.568046 26 C 3.217441 2.512004 1.526228 2.538093 3.004688 27 C 3.594012 3.566015 2.532651 3.629622 3.683838 28 C 4.229045 4.700850 3.806266 4.779836 4.688072 29 C 4.540644 5.062336 4.350433 5.134189 5.130002 30 C 4.242831 4.382280 3.848943 4.428034 4.663033 31 C 3.586601 3.107621 2.563063 3.125106 3.627953 32 H 3.130634 4.458732 5.201745 6.632388 7.612097 33 H 1.080502 2.857189 3.530697 4.814665 5.834380 34 H 4.346617 2.647401 1.924749 2.497905 3.087311 35 H 4.881228 2.752456 2.166786 1.092307 2.155069 36 H 8.141287 5.730864 5.869919 4.953972 5.685397 37 H 8.569486 6.485367 6.782289 6.303702 7.067975 38 H 10.028494 8.262746 8.513833 8.264809 8.883773 39 H 8.585637 7.244754 6.919440 7.065851 7.216057 40 H 6.835348 5.127966 4.621871 4.608254 4.788660 41 H 3.890984 3.804505 2.724063 3.871520 3.834287 42 H 5.364148 6.106747 5.433263 6.186143 6.098480 43 H 4.903085 5.065386 4.698131 5.102348 5.376324 44 H 2.740677 1.090595 2.189762 2.811492 4.229774 45 H 3.310457 1.090433 2.180673 2.759363 4.195886 46 H 6.011906 4.217369 2.778879 2.168561 1.091909 47 H 6.795807 4.716806 3.511131 2.172407 1.092468 48 H 5.800246 4.243008 2.824084 2.173767 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.431785 0.000000 18 C 2.226603 1.365946 0.000000 19 C 7.735806 6.614295 5.703158 0.000000 20 C 3.596515 2.537588 1.474766 4.228483 0.000000 21 C 4.717242 3.035166 2.503646 3.720003 1.399990 22 C 5.973142 4.411866 3.775582 2.453746 2.420779 23 C 6.316953 5.203188 4.267422 1.435746 2.792737 24 C 5.537981 4.938874 3.764584 2.454452 2.420637 25 C 4.155198 3.756295 2.486639 3.721060 1.399551 26 C 3.866628 6.243147 5.750817 10.267456 6.753531 27 C 4.883354 7.243274 6.559740 10.510886 7.371035 28 C 6.139222 8.536872 7.913796 11.847740 8.752771 29 C 6.585782 8.990821 8.553741 12.890674 9.543896 30 C 5.873464 8.211528 7.955752 12.701864 9.082189 31 C 4.526600 6.845416 6.597990 11.457584 7.748723 32 H 6.797288 7.995486 7.092069 8.863226 7.166987 33 H 5.699247 7.612605 7.191090 11.225826 8.043615 34 H 2.465310 4.207983 3.188123 7.078645 3.782408 35 H 2.119868 4.266009 4.328738 9.791976 5.699152 36 H 3.490339 1.079728 2.208181 6.610643 2.939224 37 H 4.823066 2.753835 2.728917 4.585294 2.160649 38 H 6.860397 5.078053 4.649199 2.674280 3.403863 39 H 6.179538 5.875405 4.633373 2.675529 3.403738 40 H 3.776800 4.022126 2.685622 4.594817 2.150296 41 H 4.905855 7.147621 6.289800 9.754651 6.914188 42 H 7.651228 10.058793 9.631787 13.909855 10.616038 43 H 6.516261 8.768730 8.653682 13.591883 9.855108 44 H 3.359790 5.097801 4.953479 9.793159 6.061789 45 H 2.574979 3.925457 3.505218 8.034054 4.421589 46 H 2.772066 4.809092 4.204831 8.591668 5.104751 47 H 2.698033 4.502439 4.416624 9.465407 5.610410 48 H 3.440303 5.717334 5.413511 10.251170 6.539505 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407767 1.399451 0.000000 24 C 2.788193 2.425544 1.398883 0.000000 25 C 2.413685 2.788601 2.408006 1.386171 0.000000 26 C 8.009158 9.047097 9.005188 7.912177 6.708698 27 C 8.685152 9.589097 9.348441 8.143204 7.066343 28 C 10.068391 10.972679 10.709676 9.484545 8.431803 29 C 10.821771 11.825729 11.689834 10.520352 9.386200 30 C 10.294783 11.399046 11.425541 10.350097 9.126675 31 C 8.937699 10.066175 10.152360 9.127198 7.871609 32 H 7.921323 8.353788 8.080853 7.334944 6.847838 33 H 9.043019 9.999471 10.058636 9.170472 8.124061 34 H 5.100220 5.985627 5.825413 4.715933 3.535531 35 H 6.793433 8.061839 8.386990 7.535388 6.162770 36 H 2.942153 4.261215 5.271637 5.279850 4.280031 37 H 1.084518 2.133727 3.385960 3.872460 3.401209 38 H 2.147354 1.083908 2.156625 3.407081 3.872479 39 H 3.872171 3.407205 2.156085 1.083988 2.147858 40 H 3.394823 3.872156 3.391299 2.142981 1.083571 41 H 8.247057 9.036092 8.663456 7.405547 6.430472 42 H 11.899925 12.892811 12.729089 11.540075 10.427735 43 H 11.020459 12.176889 12.286944 11.258029 10.001924 44 H 6.999176 8.152154 8.473587 7.720769 6.495891 45 H 5.340100 6.429343 6.727006 6.025955 4.851504 46 H 6.463616 7.450159 7.320300 6.159822 4.928711 47 H 6.816165 7.972650 8.114763 7.141287 5.825616 48 H 7.845057 8.947014 8.939286 7.825472 6.543407 26 27 28 29 30 26 C 0.000000 27 C 1.393635 0.000000 28 C 2.405901 1.385442 0.000000 29 C 2.824646 2.428645 1.385079 0.000000 30 C 2.442781 2.786050 2.381287 1.390395 0.000000 31 C 1.394784 2.379015 2.720961 2.393797 1.384203 32 H 5.574326 5.510855 6.295860 7.065997 7.116616 33 H 3.037064 3.513459 3.888205 3.882037 3.445360 34 H 3.197303 3.608403 4.993000 5.876715 5.635605 35 H 2.756932 4.038816 4.997532 5.053870 4.097747 36 H 7.296584 8.318304 9.606780 10.030149 9.206247 37 H 8.305753 9.122253 10.490812 11.129569 10.478312 38 H 10.018329 10.605009 11.989351 12.812164 12.339787 39 H 8.140699 8.187634 9.476383 10.605203 10.576369 40 H 5.904093 6.147172 7.491146 8.494671 8.326169 41 H 2.145599 1.081632 2.146355 3.402943 3.867577 42 H 3.907616 3.404266 2.147046 1.083166 2.162619 43 H 3.409802 3.868975 3.377971 2.162599 1.083428 44 H 2.747681 3.986158 4.920722 4.979060 4.051649 45 H 3.461118 4.469562 5.690125 6.119923 5.428556 46 H 3.332276 3.679212 4.773426 5.479632 5.251699 47 H 4.011701 4.744580 5.669990 5.994341 5.430497 48 H 2.669753 3.206579 3.959477 4.275515 3.881261 31 32 33 34 35 31 C 0.000000 32 H 6.418998 0.000000 33 H 2.987906 4.161531 0.000000 34 H 4.435757 4.993753 4.912788 0.000000 35 H 2.821989 7.126128 4.729635 3.499263 0.000000 36 H 7.842641 8.806896 8.543290 5.247611 5.211228 37 H 9.099430 8.377703 9.217274 5.630242 6.805568 38 H 10.992478 9.098726 10.833055 7.006182 8.929087 39 H 9.429503 7.385381 9.447706 5.001310 8.073414 40 H 7.128791 6.498255 7.548124 2.760496 5.623441 41 H 3.366808 5.165431 4.088705 3.167232 4.521580 42 H 3.386809 7.827040 4.644073 6.929880 6.061520 43 H 2.135326 7.910383 3.971678 6.557305 4.570202 44 H 2.816045 5.159432 2.707619 3.629816 2.568274 45 H 4.111695 4.597384 3.801560 2.534924 3.068233 46 H 4.260604 7.379807 6.166057 2.657760 3.061139 47 H 4.436258 8.580793 6.759872 3.901982 2.514744 48 H 3.080879 7.836666 5.636974 3.751662 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.336492 0.000000 38 H 4.726987 2.458558 0.000000 39 H 6.290385 4.956399 4.301593 0.000000 40 H 4.745961 4.297010 4.956041 2.473187 0.000000 41 H 8.223329 8.795759 10.074280 7.347439 5.466641 42 H 11.094201 12.212674 13.883681 11.584342 9.516597 43 H 9.714187 11.120085 13.085748 11.536874 9.243151 44 H 5.988103 7.001285 8.948763 8.245729 6.076942 45 H 4.831200 5.443661 7.241675 6.601464 4.559929 46 H 5.820227 6.901501 8.477622 6.380786 4.040455 47 H 5.394681 7.007678 8.907280 7.551942 5.153991 48 H 6.715272 8.126625 9.937940 8.086809 5.700500 41 42 43 44 45 41 H 0.000000 42 H 4.287553 0.000000 43 H 4.950580 2.519677 0.000000 44 H 4.468502 5.975765 4.531763 0.000000 45 H 4.538702 7.174934 6.084146 1.772665 0.000000 46 H 3.518485 6.440213 6.086459 4.761696 4.406829 47 H 4.913018 6.914634 6.011494 4.912604 4.850556 48 H 3.563799 5.177415 4.580127 4.426369 4.754183 46 47 48 46 H 0.000000 47 H 1.776287 0.000000 48 H 1.774095 1.771587 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322757 0.0729712 0.0655139 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5435026365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5010486207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000674 0.000103 -0.000055 Rot= 1.000000 -0.000002 -0.000007 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3658 3481. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1401 615. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265745 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 -0.000006552 -0.000013172 0.000007689 2 9 -0.000001301 0.000002215 -0.000001249 3 9 0.000004415 0.000003985 0.000000932 4 8 0.000011002 -0.000004256 -0.000004794 5 7 0.000018202 -0.000004288 -0.000006095 6 7 0.000004913 -0.000008691 0.000007214 7 7 0.000026305 -0.000009284 0.000010442 8 7 0.000034768 -0.000014430 0.000005168 9 7 -0.000012866 -0.000005667 -0.000014337 10 6 -0.000011768 0.000007846 -0.000002474 11 6 -0.000007602 0.000009607 -0.000002808 12 6 -0.000024237 -0.000002019 0.000016799 13 6 0.000015939 0.000022023 0.000013389 14 6 -0.000019486 -0.000002206 0.000001392 15 6 -0.000007772 0.000006049 0.000004034 16 6 -0.000001590 0.000005481 0.000017057 17 6 -0.000008454 0.000022274 -0.000003701 18 6 -0.000008893 -0.000000167 -0.000020094 19 6 0.000012957 0.000006201 0.000023369 20 6 -0.000003995 -0.000000467 -0.000012743 21 6 -0.000008182 0.000003856 0.000005086 22 6 -0.000010558 -0.000006635 0.000015881 23 6 -0.000000400 -0.000003880 -0.000014821 24 6 0.000009237 -0.000000142 -0.000009782 25 6 0.000005719 -0.000003337 -0.000005535 26 6 0.000010682 -0.000002305 0.000010492 27 6 0.000001340 -0.000005058 -0.000009534 28 6 -0.000003351 -0.000000896 0.000007682 29 6 -0.000003860 -0.000001959 0.000000734 30 6 0.000000967 0.000000187 -0.000006094 31 6 -0.000009184 0.000004117 -0.000001243 32 1 -0.000008668 -0.000005555 -0.000006266 33 1 -0.000008754 0.000006725 -0.000012659 34 1 -0.000010867 0.000010060 -0.000007797 35 1 0.000002741 0.000000240 -0.000002840 36 1 -0.000006216 0.000000855 -0.000003414 37 1 0.000008913 -0.000005142 0.000002153 38 1 0.000001750 0.000003164 -0.000001408 39 1 -0.000001252 -0.000001272 -0.000003591 40 1 -0.000000247 -0.000005886 -0.000001192 41 1 -0.000003325 -0.000002550 -0.000000009 42 1 -0.000002734 -0.000000619 0.000001181 43 1 -0.000000803 0.000005387 0.000001407 44 1 0.000018557 -0.000006399 0.000008268 45 1 -0.000001864 -0.000001630 -0.000009648 46 1 0.000006882 -0.000010854 -0.000001452 47 1 0.000001770 0.000005487 -0.000000382 48 1 -0.000002280 0.000003010 0.000005593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034768 RMS 0.000009176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026331 RMS 0.000006481 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= 3.36D-08 DEPred=-1.73D-09 R=-1.94D+01 Trust test=-1.94D+01 RLast= 2.03D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00119 0.00180 0.00269 0.00378 0.00490 Eigenvalues --- 0.00618 0.00798 0.00882 0.01233 0.01422 Eigenvalues --- 0.01558 0.01675 0.01788 0.01866 0.01923 Eigenvalues --- 0.01957 0.01990 0.02065 0.02113 0.02143 Eigenvalues --- 0.02170 0.02179 0.02247 0.02289 0.02313 Eigenvalues --- 0.02371 0.02406 0.02546 0.02591 0.02753 Eigenvalues --- 0.02926 0.03364 0.03729 0.04279 0.04394 Eigenvalues --- 0.04633 0.04873 0.05055 0.05305 0.05391 Eigenvalues --- 0.05524 0.05645 0.06144 0.06490 0.07097 Eigenvalues --- 0.07312 0.07505 0.08135 0.08873 0.11278 Eigenvalues --- 0.12111 0.12292 0.13279 0.13654 0.13835 Eigenvalues --- 0.14133 0.14467 0.14829 0.15141 0.15595 Eigenvalues --- 0.15730 0.15781 0.15790 0.15970 0.16203 Eigenvalues --- 0.17723 0.18149 0.18689 0.19241 0.19846 Eigenvalues --- 0.20493 0.21211 0.21521 0.21949 0.22011 Eigenvalues --- 0.22454 0.22724 0.22787 0.23247 0.23887 Eigenvalues --- 0.24080 0.24531 0.24975 0.26333 0.26730 Eigenvalues --- 0.27468 0.28200 0.28541 0.29848 0.30412 Eigenvalues --- 0.30973 0.31496 0.32988 0.33421 0.33680 Eigenvalues --- 0.34163 0.34179 0.34536 0.34701 0.35113 Eigenvalues --- 0.35197 0.35254 0.35446 0.35521 0.35623 Eigenvalues --- 0.35760 0.35966 0.36098 0.36285 0.36668 Eigenvalues --- 0.36853 0.37093 0.37833 0.38685 0.39385 Eigenvalues --- 0.40614 0.41844 0.42095 0.43455 0.44383 Eigenvalues --- 0.44675 0.45866 0.46166 0.46466 0.47900 Eigenvalues --- 0.48085 0.48600 0.49247 0.49671 0.50181 Eigenvalues --- 0.51999 0.52020 0.52812 0.54337 0.58777 Eigenvalues --- 0.61138 0.65224 1.25295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-2.23541263D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01487 0.07370 0.00610 0.11918 0.78615 Iteration 1 RMS(Cart)= 0.00056247 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24749 -0.00002 -0.00006 0.00000 -0.00006 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65187 -0.00001 0.00001 0.00000 0.00001 2.65188 R6 1.83958 -0.00001 -0.00002 0.00000 -0.00002 1.83956 R7 2.55520 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54155 0.00001 0.00002 0.00000 0.00002 2.54158 R9 2.73366 0.00000 0.00003 0.00000 0.00002 2.73368 R10 2.49428 -0.00001 -0.00001 0.00000 -0.00001 2.49427 R11 2.56904 -0.00001 -0.00004 0.00000 -0.00004 2.56900 R12 2.49538 0.00001 0.00004 0.00000 0.00004 2.49542 R13 2.46130 0.00001 0.00003 0.00000 0.00003 2.46133 R14 2.60702 -0.00001 -0.00002 0.00000 -0.00001 2.60700 R15 2.19140 -0.00002 -0.00001 0.00000 -0.00001 2.19139 R16 2.04224 -0.00001 -0.00003 0.00000 -0.00003 2.04221 R17 2.04185 0.00002 0.00004 0.00000 0.00004 2.04190 R18 2.93593 -0.00001 -0.00004 0.00000 -0.00004 2.93589 R19 2.06093 -0.00002 -0.00006 0.00000 -0.00006 2.06087 R20 2.06062 -0.00001 -0.00003 0.00000 -0.00003 2.06059 R21 2.95554 0.00001 0.00006 0.00000 0.00006 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84663 0.00000 -0.00002 0.00000 -0.00002 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06341 0.00001 0.00004 0.00000 0.00003 2.06344 R27 2.06447 0.00000 -0.00001 0.00000 -0.00001 2.06445 R28 2.06414 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58126 0.00001 0.00002 0.00000 0.00002 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71317 0.00001 0.00002 0.00000 0.00002 2.71318 R33 2.64560 0.00001 0.00002 0.00000 0.00002 2.64562 R34 2.64477 0.00001 0.00002 0.00000 0.00002 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04944 -0.00001 -0.00002 0.00000 -0.00002 2.04942 R37 2.64458 0.00001 0.00002 0.00000 0.00002 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64351 0.00001 0.00002 0.00000 0.00002 2.64352 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00001 0.00000 0.00001 2.63359 R44 2.63576 0.00001 0.00003 0.00000 0.00002 2.63578 R45 2.61811 -0.00001 -0.00002 0.00000 -0.00002 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61576 0.00000 0.00001 0.00000 0.00001 2.61577 R51 2.04738 0.00000 0.00001 0.00000 0.00001 2.04739 A1 1.56291 -0.00001 -0.00001 0.00000 -0.00001 1.56290 A2 1.86327 -0.00002 -0.00010 0.00000 -0.00010 1.86317 A3 1.91278 0.00001 0.00003 0.00000 0.00003 1.91281 A4 2.11060 -0.00002 -0.00008 0.00000 -0.00008 2.11052 A5 2.25780 0.00001 0.00004 0.00000 0.00004 2.25784 A6 1.78763 -0.00001 -0.00002 0.00000 -0.00002 1.78761 A7 1.78547 0.00000 0.00001 0.00000 0.00000 1.78547 A8 1.95834 -0.00003 -0.00009 0.00000 -0.00009 1.95825 A9 2.00978 0.00001 0.00003 0.00000 0.00003 2.00981 A10 2.12250 -0.00001 -0.00003 0.00000 -0.00003 2.12247 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92909 -0.00001 -0.00004 0.00000 -0.00004 1.92905 A13 2.14423 0.00001 0.00002 0.00000 0.00002 2.14425 A14 2.20984 0.00001 0.00002 0.00000 0.00002 2.20986 A15 1.95477 -0.00002 -0.00011 0.00000 -0.00011 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85836 0.00001 0.00004 0.00000 0.00003 1.85839 A18 1.93021 0.00001 0.00008 0.00000 0.00008 1.93029 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91470 -0.00001 -0.00001 0.00000 -0.00001 1.91468 A22 1.92936 0.00000 -0.00001 0.00000 -0.00002 1.92935 A23 1.86863 0.00000 -0.00002 0.00000 -0.00002 1.86861 A24 1.91562 0.00000 0.00003 0.00000 0.00003 1.91565 A25 1.90756 0.00001 0.00011 0.00000 0.00011 1.90767 A26 1.92737 -0.00001 -0.00009 0.00000 -0.00009 1.92727 A27 1.94333 0.00000 0.00002 0.00000 0.00002 1.94335 A28 1.92680 0.00001 0.00003 0.00000 0.00003 1.92683 A29 1.88492 0.00000 -0.00003 0.00000 -0.00003 1.88490 A30 1.91514 -0.00001 -0.00004 0.00000 -0.00004 1.91509 A31 1.90284 0.00000 -0.00002 0.00000 -0.00002 1.90282 A32 1.88963 0.00000 0.00005 0.00000 0.00005 1.88968 A33 1.92171 0.00001 0.00007 0.00000 0.00008 1.92179 A34 1.92644 0.00000 -0.00003 0.00000 -0.00003 1.92641 A35 1.92850 -0.00001 -0.00002 -0.00001 -0.00003 1.92847 A36 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00001 1.89597 A38 1.89132 0.00000 -0.00002 0.00000 -0.00002 1.89130 A39 1.98450 0.00002 0.00006 0.00000 0.00006 1.98456 A40 2.14469 -0.00002 -0.00007 0.00000 -0.00007 2.14462 A41 2.15392 0.00000 0.00001 0.00000 0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11062 -0.00001 -0.00003 0.00000 -0.00003 2.11059 A44 2.24631 0.00001 0.00003 0.00000 0.00003 2.24634 A45 1.99289 0.00001 0.00005 0.00000 0.00005 1.99294 A46 2.08174 -0.00001 -0.00005 0.00000 -0.00006 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20851 A48 2.11371 0.00000 -0.00003 0.00000 -0.00003 2.11368 A49 2.09040 0.00000 0.00002 0.00000 0.00002 2.09041 A50 2.07908 0.00000 0.00001 0.00000 0.00001 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09970 0.00000 0.00003 0.00000 0.00003 2.09973 A53 2.07683 -0.00001 -0.00003 0.00000 -0.00003 2.07680 A54 2.08843 0.00000 -0.00002 0.00000 -0.00002 2.08841 A55 2.10000 0.00000 0.00001 0.00000 0.00001 2.10001 A56 2.09471 0.00000 0.00001 0.00000 0.00001 2.09473 A57 2.09204 -0.00001 -0.00008 0.00000 -0.00007 2.09196 A58 2.09372 0.00001 0.00004 0.00000 0.00004 2.09376 A59 2.09742 0.00001 0.00003 0.00000 0.00003 2.09746 A60 2.08876 0.00000 -0.00002 0.00000 -0.00002 2.08874 A61 2.09456 0.00000 0.00003 0.00000 0.00003 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08467 0.00000 0.00002 0.00000 0.00001 2.08469 A65 2.09238 0.00000 -0.00002 0.00000 -0.00002 2.09237 A66 2.09867 -0.00001 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00001 0.00001 0.00000 0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08830 0.00000 -0.00002 0.00000 -0.00002 2.08828 A71 2.10170 0.00000 0.00002 0.00000 0.00002 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06263 0.00000 0.00001 0.00000 0.00001 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08138 0.00000 -0.00001 0.00000 -0.00001 2.08138 A79 2.11888 0.00000 0.00001 0.00000 0.00001 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00001 0.00000 0.00001 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 -0.00001 0.00000 -0.00001 2.14759 A84 3.14076 0.00001 0.00007 -0.00001 0.00006 3.14082 A85 3.14247 0.00002 0.00027 -0.00001 0.00026 3.14273 D1 -0.00021 0.00001 0.00013 0.00000 0.00014 -0.00008 D2 3.12825 0.00000 -0.00001 0.00000 -0.00002 3.12823 D3 0.00835 -0.00001 -0.00013 -0.00001 -0.00014 0.00821 D4 -3.11214 0.00000 0.00004 0.00000 0.00004 -3.11210 D5 1.24454 0.00000 -0.00013 -0.00001 -0.00014 1.24441 D6 -0.87036 0.00000 -0.00015 -0.00001 -0.00016 -0.87052 D7 -2.97052 0.00001 -0.00001 -0.00001 -0.00002 -2.97054 D8 0.00568 0.00000 -0.00001 0.00000 -0.00001 0.00567 D9 3.08524 0.00000 -0.00005 0.00001 -0.00004 3.08520 D10 -0.00705 0.00000 0.00005 0.00000 0.00004 -0.00701 D11 3.14065 0.00000 -0.00001 0.00000 -0.00001 3.14065 D12 -3.07981 0.00000 0.00009 -0.00001 0.00008 -3.07973 D13 0.06789 0.00000 0.00004 -0.00001 0.00003 0.06792 D14 -1.59315 0.00000 -0.00006 0.00001 -0.00005 -1.59320 D15 2.54818 0.00000 -0.00009 0.00001 -0.00008 2.54810 D16 0.50364 0.00000 -0.00013 0.00001 -0.00012 0.50352 D17 1.47284 0.00000 -0.00011 0.00002 -0.00009 1.47275 D18 -0.66901 0.00000 -0.00014 0.00002 -0.00012 -0.66914 D19 -2.71356 0.00000 -0.00017 0.00002 -0.00016 -2.71371 D20 -0.00269 0.00000 -0.00003 0.00000 -0.00002 -0.00271 D21 3.13194 0.00000 0.00007 0.00000 0.00007 3.13201 D22 -0.00134 0.00000 0.00005 0.00000 0.00005 -0.00129 D23 -3.13584 0.00000 -0.00005 0.00000 -0.00005 -3.13589 D24 0.00497 0.00000 -0.00006 0.00000 -0.00005 0.00491 D25 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D26 -0.00800 0.00000 -0.00009 0.00000 -0.00009 -0.00810 D27 -3.13639 0.00000 0.00005 0.00001 0.00006 -3.13633 D28 0.01485 0.00000 -0.00001 0.00000 -0.00001 0.01484 D29 -3.13732 0.00000 0.00016 0.00000 0.00017 -3.13715 D30 0.94196 0.00000 -0.00026 0.00001 -0.00025 0.94171 D31 3.06513 0.00000 -0.00026 0.00000 -0.00026 3.06487 D32 -1.10192 0.00000 -0.00029 0.00000 -0.00029 -1.10220 D33 3.06816 0.00000 -0.00027 0.00001 -0.00026 3.06790 D34 -1.09186 0.00000 -0.00028 0.00000 -0.00027 -1.09213 D35 1.02428 0.00000 -0.00031 0.00001 -0.00030 1.02398 D36 -1.11974 0.00000 -0.00022 0.00001 -0.00021 -1.11995 D37 1.00342 0.00000 -0.00022 0.00000 -0.00022 1.00320 D38 3.11956 0.00000 -0.00025 0.00001 -0.00024 3.11932 D39 -1.03723 0.00000 0.00004 0.00000 0.00004 -1.03719 D40 1.09452 0.00000 0.00001 0.00000 0.00002 1.09454 D41 -3.12581 0.00000 0.00007 0.00001 0.00007 -3.12573 D42 3.13160 0.00001 0.00004 0.00000 0.00004 3.13164 D43 -1.01984 0.00000 0.00002 0.00001 0.00002 -1.01982 D44 1.04302 0.00001 0.00007 0.00001 0.00008 1.04310 D45 1.02741 0.00000 -0.00006 0.00000 -0.00005 1.02736 D46 -3.12402 -0.00001 -0.00008 0.00001 -0.00008 -3.12410 D47 -1.06116 0.00000 -0.00003 0.00001 -0.00002 -1.06118 D48 -0.03146 0.00000 0.00024 -0.00001 0.00024 -0.03123 D49 -3.13937 0.00000 -0.00005 0.00000 -0.00005 -3.13942 D50 2.04129 0.00000 0.00028 -0.00001 0.00027 2.04157 D51 -1.06662 0.00000 -0.00001 0.00000 -0.00001 -1.06663 D52 -2.13289 0.00000 0.00032 0.00000 0.00032 -2.13257 D53 1.04238 0.00000 0.00004 0.00000 0.00004 1.04242 D54 1.00475 0.00000 0.00011 -0.00001 0.00010 1.00484 D55 3.10185 0.00000 0.00012 -0.00001 0.00012 3.10196 D56 -1.08966 0.00000 0.00007 -0.00001 0.00006 -1.08961 D57 -1.13373 0.00000 0.00009 -0.00001 0.00008 -1.13365 D58 0.96337 0.00000 0.00011 -0.00001 0.00010 0.96347 D59 3.05504 0.00000 0.00005 -0.00001 0.00004 3.05508 D60 3.08266 0.00000 0.00007 -0.00001 0.00006 3.08272 D61 -1.10343 0.00000 0.00009 -0.00001 0.00008 -1.10335 D62 0.98825 0.00000 0.00003 -0.00001 0.00002 0.98827 D63 2.36744 0.00000 0.00033 0.00001 0.00034 2.36778 D64 -0.78855 0.00000 0.00017 0.00000 0.00017 -0.78838 D65 -1.76749 0.00000 0.00034 0.00001 0.00035 -1.76714 D66 1.35970 0.00000 0.00018 0.00000 0.00018 1.35989 D67 0.30747 0.00000 0.00032 0.00001 0.00033 0.30780 D68 -2.84853 0.00000 0.00016 0.00000 0.00016 -2.84837 D69 -0.01471 0.00001 0.00011 0.00001 0.00011 -0.01460 D70 3.13837 0.00000 -0.00008 0.00000 -0.00008 3.13829 D71 3.10369 0.00000 -0.00008 0.00000 -0.00008 3.10361 D72 -0.02642 0.00000 -0.00027 -0.00001 -0.00027 -0.02670 D73 2.83273 -0.00001 -0.00062 0.00000 -0.00061 2.83211 D74 -0.30735 0.00000 -0.00045 0.00000 -0.00045 -0.30780 D75 -0.32088 0.00000 -0.00042 0.00001 -0.00041 -0.32129 D76 2.82223 0.00000 -0.00026 0.00001 -0.00025 2.82199 D77 3.13115 0.00000 0.00021 0.00000 0.00022 3.13137 D78 -0.02969 0.00000 0.00016 0.00000 0.00016 -0.02953 D79 -0.01195 0.00000 0.00005 0.00000 0.00005 -0.01190 D80 3.11039 0.00000 -0.00001 0.00000 0.00000 3.11039 D81 -3.13473 -0.00001 -0.00026 0.00000 -0.00026 -3.13499 D82 0.00099 0.00000 -0.00024 -0.00001 -0.00025 0.00074 D83 0.00835 0.00000 -0.00010 0.00000 -0.00010 0.00825 D84 -3.13912 0.00000 -0.00008 -0.00001 -0.00009 -3.13921 D85 0.00725 0.00000 0.00003 0.00000 0.00003 0.00727 D86 3.13913 0.00000 -0.00011 0.00000 -0.00012 3.13901 D87 -3.11535 0.00000 0.00008 0.00000 0.00008 -3.11526 D88 0.01654 0.00000 -0.00006 0.00000 -0.00006 0.01648 D89 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00115 0.00000 -0.00006 0.00000 -0.00006 0.00109 D91 0.00700 0.00000 0.00014 -0.00001 0.00013 0.00713 D92 -3.13076 0.00000 0.00008 0.00000 0.00008 -3.13068 D93 3.14073 0.00000 -0.00005 0.00001 -0.00004 3.14070 D94 0.00186 0.00000 -0.00002 0.00000 -0.00002 0.00185 D95 -0.00470 0.00000 0.00002 0.00000 0.00002 -0.00468 D96 3.13961 0.00000 0.00004 0.00000 0.00004 3.13965 D97 -0.00011 0.00000 0.00006 0.00000 0.00006 -0.00005 D98 -3.13581 0.00000 0.00005 0.00000 0.00005 -3.13576 D99 3.13875 0.00000 0.00004 0.00001 0.00004 3.13879 D100 0.00305 0.00000 0.00002 0.00001 0.00003 0.00308 D101 -3.10846 0.00000 -0.00020 0.00000 -0.00019 -3.10865 D102 0.02626 0.00000 -0.00019 0.00001 -0.00018 0.02608 D103 0.00126 0.00000 0.00008 0.00000 0.00008 0.00134 D104 3.13597 0.00000 0.00009 0.00000 0.00009 3.13606 D105 -0.02383 0.00000 0.00023 0.00000 0.00023 -0.02359 D106 3.10699 0.00000 0.00030 0.00000 0.00030 3.10729 D107 -3.13273 0.00000 -0.00005 0.00000 -0.00005 -3.13277 D108 -0.00191 0.00000 0.00002 0.00000 0.00002 -0.00189 D109 3.13996 0.00000 -0.00015 -0.00001 -0.00016 3.13981 D110 0.00025 0.00000 -0.00016 0.00000 -0.00016 0.00009 D111 0.00530 0.00000 -0.00016 -0.00001 -0.00017 0.00514 D112 -3.13441 0.00000 -0.00017 0.00000 -0.00017 -3.13458 D113 -3.14090 0.00000 0.00013 0.00000 0.00013 -3.14077 D114 -0.00023 0.00000 0.00010 0.00000 0.00011 -0.00012 D115 -0.00120 0.00000 0.00014 0.00000 0.00014 -0.00106 D116 3.13947 0.00000 0.00012 0.00000 0.00011 3.13958 D117 0.00057 0.00000 -0.00003 0.00000 -0.00003 0.00054 D118 3.14131 0.00000 -0.00008 0.00000 -0.00009 3.14122 D119 -3.14009 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00065 0.00000 -0.00006 0.00000 -0.00006 0.00059 D121 3.13201 0.00000 0.00003 -0.00001 0.00002 3.13203 D122 0.00100 0.00000 -0.00004 0.00000 -0.00004 0.00096 D123 -0.00874 0.00000 0.00007 0.00000 0.00007 -0.00867 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002566 0.000006 NO RMS Displacement 0.000562 0.000004 NO Predicted change in Energy=-3.458270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925978 6.672890 2 9 0 -2.016731 10.808377 2.836414 3 9 0 2.401848 9.484262 -0.008813 4 8 0 1.073547 8.395185 4.459986 5 7 0 1.118794 11.162735 5.088445 6 7 0 2.141128 10.899714 5.933404 7 7 0 2.716614 12.529641 4.474700 8 7 0 -0.509363 7.358209 6.484858 9 7 0 3.786680 4.284833 11.984542 10 6 0 3.070457 11.743902 5.526146 11 6 0 1.482703 12.129611 4.227284 12 6 0 -0.105877 10.394600 5.141454 13 6 0 -0.065422 9.168566 4.188093 14 6 0 -1.363906 8.315541 4.368357 15 6 0 -1.368307 7.099393 3.430990 16 6 0 -1.496643 7.856813 5.797018 17 6 0 -2.208044 7.236953 8.038234 18 6 0 -0.889389 7.009072 7.764268 19 6 0 2.996921 4.748040 11.272875 20 6 0 0.111143 6.432782 8.681740 21 6 0 -0.107150 6.404046 10.064318 22 6 0 0.833381 5.849621 10.917478 23 6 0 2.017878 5.320599 10.392508 24 6 0 2.251794 5.352514 9.013681 25 6 0 1.302021 5.905744 8.169082 26 6 0 0.056821 9.654380 2.746429 27 6 0 1.182320 9.332437 1.990233 28 6 0 1.304657 9.809489 0.695290 29 6 0 0.340837 10.608760 0.103118 30 6 0 -0.787646 10.936438 0.846314 31 6 0 -0.908123 10.458264 2.139707 32 1 0 4.035974 11.799272 6.008437 33 1 0 0.825717 12.505568 3.456206 34 1 0 0.919314 7.960269 5.317117 35 1 0 -2.220491 8.950643 4.131628 36 1 0 -2.756237 7.023446 8.943613 37 1 0 -1.010046 6.833121 10.484830 38 1 0 0.659245 5.832712 11.987171 39 1 0 3.171002 4.943606 8.610099 40 1 0 1.477335 5.927318 7.100004 41 1 0 1.958712 8.715605 2.422274 42 1 0 0.471862 10.964773 -0.911442 43 1 0 -1.573588 11.558385 0.434851 44 1 0 -0.944855 11.045780 4.893643 45 1 0 -0.215950 10.058804 6.173024 46 1 0 -0.485703 6.482550 3.612152 47 1 0 -2.261905 6.493572 3.598133 48 1 0 -1.360938 7.421086 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896677 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652289 4.243737 4.787550 0.000000 5 N 5.466597 3.876691 5.517748 2.838370 0.000000 6 N 5.977997 5.185314 6.114035 3.095700 1.352147 7 N 7.655798 5.296347 5.429116 4.449001 2.190467 8 N 2.553428 5.242800 7.427180 2.771467 4.367525 9 N 9.349802 12.646124 13.145052 8.993054 10.098480 10 C 7.255480 5.830038 6.015712 4.042061 2.082865 11 C 6.608503 3.990767 5.078112 3.763974 1.344945 12 C 4.094837 3.022547 5.800228 2.419318 1.446602 13 C 4.035056 2.885069 4.878637 1.403316 2.487913 14 C 2.848250 2.997876 5.891216 2.440475 3.845626 15 C 3.718702 3.811894 5.633285 2.949672 5.044162 16 C 1.734157 4.212766 7.180145 2.946757 4.274541 17 C 1.718466 6.312733 9.542351 4.991412 5.931346 18 C 2.540033 6.323714 8.796567 4.085671 5.333455 19 C 8.192888 11.534221 12.249995 7.963446 9.106198 20 C 3.986615 7.605360 9.491288 4.753993 6.024913 21 C 4.705212 8.676821 10.828239 6.063598 6.993380 22 C 6.079430 9.900303 11.621297 6.945270 7.892292 23 C 6.761656 10.172922 11.210308 6.748307 7.941787 24 C 6.292602 9.281453 9.924679 5.601986 7.102805 25 C 4.975587 7.967890 8.994074 4.472908 6.095888 26 C 5.262917 2.374747 3.622078 2.357029 2.981268 27 C 6.428711 3.623307 2.346589 2.643852 3.599020 28 C 7.598585 4.076004 1.343637 4.028227 4.600613 29 C 7.839987 3.615091 2.350487 4.941567 5.075982 30 C 6.918812 2.342551 3.607344 4.793813 4.656329 31 C 5.594975 1.355356 4.064570 3.683342 3.646879 32 H 8.051888 6.904987 6.651086 4.770899 3.124341 33 H 6.774423 3.368103 4.859921 4.238425 2.133846 34 H 4.139537 4.783928 5.734631 0.973454 3.216811 35 H 2.846542 2.273823 6.228484 3.356641 4.118212 36 H 2.454835 7.222911 10.621082 6.054075 6.856522 37 H 4.433103 8.678383 11.348397 6.563547 7.238679 38 H 6.778875 10.754275 12.659940 7.962186 8.729991 39 H 7.115259 9.728492 9.772144 5.791040 7.435803 40 H 4.914250 7.362842 8.002615 3.636359 5.620010 41 H 6.572548 4.511691 2.587931 2.244651 3.715155 42 H 8.874290 4.501553 2.594513 5.984735 6.037910 43 H 7.356542 2.554680 4.505875 5.763235 5.390862 44 H 4.133848 2.331839 6.137820 3.359712 2.076119 45 H 3.536088 3.864924 6.737809 2.713841 2.043652 46 H 4.210927 4.653879 5.519022 2.609263 5.163137 47 H 3.469669 4.388379 6.610966 3.934992 5.954094 48 H 4.613225 3.479313 4.914876 3.342475 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457742 6.418050 0.000000 9 N 9.114865 11.203554 7.625494 0.000000 10 C 1.319911 1.359459 5.741824 9.892501 0.000000 11 C 2.203863 1.320521 5.641918 11.270488 2.087289 12 C 2.435437 3.601307 3.344728 9.965395 3.472419 13 C 3.303309 4.372493 2.957973 9.973674 4.272760 14 C 4.627374 5.866907 2.475137 10.038995 5.723435 15 C 5.746360 6.874846 3.182904 10.375881 6.757497 16 C 4.744599 6.429260 1.302479 8.885831 6.003435 17 C 6.063120 8.059998 2.305037 7.760482 7.381446 18 C 5.260532 7.368935 1.379567 6.862785 6.565682 19 C 8.190569 10.336685 6.483218 1.159634 9.053860 20 C 5.623848 7.852346 2.463277 5.388113 6.850058 21 C 6.506169 8.760159 3.726223 4.831174 7.694560 22 C 7.214890 9.469880 4.871029 3.508442 8.295392 23 C 7.143201 9.353019 5.080210 2.595389 8.127006 24 C 6.346006 8.504679 4.247558 3.510247 7.326866 25 C 5.535530 7.715280 2.868341 4.833076 6.648050 26 C 4.006495 4.281185 4.423666 11.317536 4.601622 27 C 4.350203 4.329982 5.192400 11.495530 4.677917 28 C 5.415359 4.865880 6.543588 12.811303 5.495196 29 C 6.108841 5.333370 7.212179 13.893672 6.176456 30 C 5.870055 5.289926 6.683887 13.756033 6.118642 31 C 4.887223 4.783463 5.352540 12.532885 5.380514 32 H 2.098875 2.150930 6.372606 9.604310 1.080692 33 H 3.231962 2.147883 6.119679 12.209845 3.147005 34 H 3.242372 4.981879 1.940931 8.135427 4.357406 35 H 5.105780 6.107531 3.316850 10.932710 6.143379 36 H 6.933325 8.957760 3.347534 7.717320 8.240882 37 H 6.868956 9.080749 4.065240 5.634846 8.084233 38 H 8.032345 10.272236 5.828227 3.489525 9.083003 39 H 6.610640 8.651931 4.887949 3.492836 7.467590 40 H 5.150369 7.212399 2.524446 5.647083 6.232794 41 H 4.139038 4.397014 4.943532 10.696270 4.476671 42 H 7.045750 6.041378 8.287060 14.896846 6.985863 43 H 6.668361 5.972399 7.441548 14.663983 6.893682 44 H 3.259713 3.972872 4.039777 10.880197 4.124337 45 H 2.514033 4.193956 2.734327 9.117759 3.749463 46 H 5.639130 6.896820 3.003295 9.652986 6.632607 47 H 6.652389 7.873255 3.485998 10.573352 7.727696 48 H 6.077917 6.861599 4.185708 11.333294 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761325 2.550060 1.564036 0.000000 15 C 5.836560 3.921455 2.559725 1.535478 0.000000 16 C 5.440346 2.967214 2.521454 1.506361 2.487618 17 C 7.216859 4.772963 4.810982 3.917131 4.685166 18 C 6.660105 4.353716 4.258094 3.669364 4.360598 19 C 10.316045 8.894116 8.894556 8.911579 9.277889 20 C 7.360517 5.317585 5.263891 4.932121 5.495772 21 C 8.329507 6.337122 6.494177 6.138177 6.787862 22 C 9.198837 7.409554 7.556975 7.334836 7.902966 23 C 9.201035 7.604563 7.592217 7.529710 7.943116 24 C 8.332475 6.780515 6.574044 6.590285 6.879183 25 C 7.369324 5.594509 5.325804 5.230660 5.568210 26 C 3.217583 2.512079 1.526222 2.538032 3.004592 27 C 3.594275 3.566208 2.532647 3.629438 3.683472 28 C 4.229616 4.701100 3.806254 4.779596 4.687581 29 C 4.541541 5.062633 4.350428 5.133933 5.129479 30 C 4.243714 4.382537 3.848956 4.427862 4.662685 31 C 3.587120 3.107754 2.563074 3.125041 3.627836 32 H 3.130626 4.458664 5.201511 6.632115 7.611724 33 H 1.080526 2.857292 3.530633 4.814852 5.834476 34 H 4.346097 2.647232 1.924677 2.497890 3.087360 35 H 4.881458 2.752518 2.166795 1.092306 2.155049 36 H 8.141578 5.731099 5.870008 4.953893 5.685168 37 H 8.568750 6.484853 6.782000 6.303493 7.067950 38 H 10.027205 8.261965 8.513441 8.264617 8.883900 39 H 8.584759 7.244499 6.919456 7.065955 7.216365 40 H 6.835275 5.128263 4.622231 4.608488 4.788852 41 H 3.891026 3.804667 2.724043 3.871316 3.833889 42 H 5.365180 6.107080 5.433258 6.185851 6.097877 43 H 4.904056 5.065637 4.698151 5.102202 5.376020 44 H 2.740759 1.090564 2.189780 2.811714 4.229969 45 H 3.310524 1.090418 2.180627 2.759274 4.195807 46 H 6.011847 4.217484 2.779033 2.168627 1.091927 47 H 6.795797 4.716812 3.511151 2.172376 1.092462 48 H 5.800217 4.242997 2.824068 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735735 6.614322 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717104 3.035212 2.503635 3.719976 1.400001 22 C 5.973018 4.411917 3.775580 2.453710 2.420792 23 C 6.316864 5.203214 4.267410 1.435756 2.792726 24 C 5.537979 4.938903 3.764605 2.454497 2.420651 25 C 4.155223 3.756301 2.486662 3.721088 1.399563 26 C 3.866599 6.243137 5.750798 10.267260 6.753485 27 C 4.883229 7.243199 6.559686 10.510799 7.371002 28 C 6.139044 8.536735 7.913699 11.847672 8.752714 29 C 6.585593 8.990658 8.553620 12.890550 9.543809 30 C 5.873350 8.211420 7.955667 12.701669 9.082105 31 C 4.526569 6.845382 6.597951 11.457346 7.748651 32 H 6.796876 7.995160 7.091414 8.860802 7.165895 33 H 5.699446 7.612949 7.191137 11.224691 8.043354 34 H 2.465330 4.208091 3.188217 7.078553 3.782464 35 H 2.119893 4.265965 4.328695 9.791867 5.699093 36 H 3.490292 1.079728 2.208208 6.610731 2.939274 37 H 4.822894 2.753927 2.728915 4.585233 2.160665 38 H 6.860235 5.078124 4.649193 2.674222 3.403876 39 H 6.179572 5.875424 4.633396 2.675616 3.403750 40 H 3.776939 4.022119 2.685670 4.594854 2.150317 41 H 4.905701 7.147536 6.289740 9.754618 6.914167 42 H 7.651004 10.058590 9.631641 13.909754 10.615940 43 H 6.516163 8.768622 8.653596 13.591655 9.855013 44 H 3.360070 5.098163 4.953643 9.792534 6.061729 45 H 2.574941 3.925594 3.505202 8.033383 4.421389 46 H 2.772046 4.808928 4.204790 8.592082 5.104843 47 H 2.697990 4.502223 4.416584 9.465928 5.610535 48 H 3.440249 5.717164 5.413432 10.251429 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386174 0.000000 26 C 8.008936 9.046838 9.004995 7.912169 6.708797 27 C 8.684990 9.588925 9.348327 8.143242 7.066451 28 C 10.068214 10.972502 10.709569 9.484584 8.431892 29 C 10.821544 11.825498 11.689682 10.520362 9.386267 30 C 10.294525 11.398763 11.425342 10.350087 9.126748 31 C 8.937432 10.065868 10.152133 9.127173 7.871692 32 H 7.919855 8.351864 8.078737 7.333177 6.846646 33 H 9.042453 9.998614 10.057699 9.169810 8.123777 34 H 5.100135 5.985505 5.825315 4.715981 3.535709 35 H 6.793245 8.061652 8.386871 7.535404 6.162835 36 H 2.942329 4.261381 5.271732 5.279895 4.280025 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246935 9.035969 8.663383 7.405601 6.430580 42 H 11.899697 12.892588 12.728949 11.540090 10.427792 43 H 11.020176 12.176574 12.286722 11.258006 10.001990 44 H 6.998809 8.151613 8.473075 7.720529 6.495916 45 H 5.339594 6.428699 6.726412 6.025634 4.851432 46 H 6.463739 7.450395 7.320607 6.160145 4.928922 47 H 6.816343 7.972972 8.115167 7.141684 5.825863 48 H 7.845056 8.947102 8.939453 7.825690 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442792 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574488 5.511314 6.296734 7.067118 7.117535 33 H 3.037146 3.513546 3.888558 3.882807 3.446251 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756841 4.038621 4.997270 5.053577 4.097525 36 H 7.296588 8.318243 9.606650 10.029990 9.206145 37 H 8.305454 9.122019 10.490554 11.129253 10.477961 38 H 10.017952 10.604737 11.989074 12.811820 12.339376 39 H 8.140770 8.187754 9.476512 10.605307 10.576450 40 H 5.904445 6.147490 7.491424 8.494936 8.326468 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377982 2.162604 1.083431 44 H 2.747704 3.986252 4.920863 4.979269 4.051856 45 H 3.461144 4.469733 5.690341 6.120149 5.428712 46 H 3.332313 3.678964 4.773049 5.479242 5.251490 47 H 4.011558 4.744174 5.669407 5.993677 5.430010 48 H 2.669590 3.206086 3.958831 4.274835 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419460 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435700 4.992939 4.912382 0.000000 35 H 2.821874 7.126040 4.730018 3.499228 0.000000 36 H 7.842616 8.806696 8.543752 5.247740 5.211172 37 H 9.099073 8.376340 9.216737 5.630111 6.805311 38 H 10.992038 9.096559 10.831993 7.005979 8.928825 39 H 9.429564 7.383561 9.447023 5.001408 8.073490 40 H 7.129125 6.497538 7.548195 2.760972 5.623670 41 H 3.366816 5.165712 4.088583 3.167175 4.521379 42 H 3.386801 7.828410 4.644955 6.929806 6.061191 43 H 2.135332 7.911389 3.972708 6.557249 4.570006 44 H 2.816148 5.159377 2.707791 3.629715 2.568563 45 H 4.111729 4.597301 3.801687 2.534808 3.068143 46 H 4.260614 7.379382 6.166108 2.657937 3.061181 47 H 4.436047 8.580402 6.760004 3.902084 2.514663 48 H 3.080703 7.836372 5.637043 3.751644 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727220 2.458532 0.000000 39 H 6.290400 4.956414 4.301632 0.000000 40 H 4.745896 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795572 10.074072 7.347571 5.466939 42 H 11.093998 12.212355 13.883348 11.584453 9.516838 43 H 9.714080 11.119702 13.085295 11.536945 9.243447 44 H 5.988533 7.000866 8.948036 8.245535 6.077310 45 H 4.831420 5.443096 7.240865 6.601214 4.560229 46 H 5.819998 6.901561 8.477862 6.381169 4.040658 47 H 5.394375 7.007784 8.907626 7.552396 5.154188 48 H 6.715048 8.126553 9.938008 8.087100 5.700694 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976007 4.531985 0.000000 45 H 4.538884 7.175202 6.084287 1.772636 0.000000 46 H 3.518168 6.439732 6.086282 4.761944 4.406861 47 H 4.912605 6.913855 6.011028 4.912796 4.850451 48 H 3.563298 5.176654 4.579741 4.426502 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512605424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088073182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000635 -0.000095 0.000062 Rot= 1.000000 0.000002 0.000006 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1333 711. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 0.000001056 0.000000696 2 9 0.000000426 0.000001557 0.000000797 3 9 -0.000000686 0.000000178 -0.000000477 4 8 -0.000000065 -0.000000079 -0.000000222 5 7 0.000001053 0.000000275 0.000000042 6 7 0.000001252 -0.000001119 0.000000258 7 7 0.000001271 -0.000001048 0.000000100 8 7 -0.000000481 -0.000000044 -0.000000120 9 7 -0.000000101 -0.000002793 -0.000001553 10 6 0.000001591 -0.000000997 -0.000000064 11 6 0.000001091 -0.000000182 0.000000532 12 6 0.000000580 -0.000000142 0.000000500 13 6 -0.000000375 0.000000388 0.000000111 14 6 -0.000000478 0.000001009 0.000000471 15 6 -0.000001174 0.000001312 0.000000201 16 6 -0.000000070 0.000000932 0.000000107 17 6 0.000000083 0.000000624 0.000000263 18 6 0.000000133 -0.000000066 0.000000279 19 6 -0.000000177 -0.000002430 -0.000001340 20 6 -0.000000203 -0.000000496 -0.000000377 21 6 0.000000103 -0.000000613 -0.000000552 22 6 0.000000152 -0.000001377 -0.000000558 23 6 -0.000000156 -0.000001622 -0.000000939 24 6 -0.000000396 -0.000001575 -0.000001315 25 6 -0.000000633 -0.000000891 -0.000000862 26 6 -0.000000271 0.000000826 0.000000345 27 6 -0.000000371 0.000000206 -0.000000127 28 6 -0.000000963 0.000000609 0.000000138 29 6 -0.000000404 0.000001119 0.000000351 30 6 -0.000000083 0.000001413 0.000000812 31 6 -0.000000158 0.000001234 0.000000668 32 1 0.000001522 -0.000001648 -0.000000171 33 1 0.000001376 0.000000105 0.000000907 34 1 -0.000000361 -0.000000246 -0.000000146 35 1 0.000000043 0.000001317 0.000000779 36 1 0.000000231 0.000000666 0.000000513 37 1 0.000000492 -0.000000431 0.000000014 38 1 0.000000413 -0.000001418 -0.000000540 39 1 -0.000000698 -0.000001886 -0.000001441 40 1 -0.000000633 -0.000000750 -0.000000800 41 1 -0.000000584 -0.000000095 -0.000000327 42 1 -0.000000533 0.000001224 0.000000501 43 1 0.000000101 0.000001819 0.000001062 44 1 0.000001031 0.000000581 0.000000755 45 1 0.000000795 0.000000127 0.000000536 46 1 -0.000001273 0.000000612 -0.000000180 47 1 -0.000001321 0.000001479 0.000000174 48 1 -0.000001198 0.000001278 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002793 RMS 0.000000854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000363 RMS 0.000000101 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -3.45D-08 DEPred=-3.46D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.84D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00024 0.00179 0.00231 0.00419 0.00478 Eigenvalues --- 0.00708 0.00793 0.00983 0.01195 0.01211 Eigenvalues --- 0.01351 0.01492 0.01652 0.01818 0.01872 Eigenvalues --- 0.01940 0.01977 0.02061 0.02092 0.02111 Eigenvalues --- 0.02159 0.02185 0.02220 0.02256 0.02340 Eigenvalues --- 0.02389 0.02426 0.02504 0.02687 0.02867 Eigenvalues --- 0.03081 0.03303 0.03568 0.04059 0.04194 Eigenvalues --- 0.04467 0.04846 0.05224 0.05264 0.05351 Eigenvalues --- 0.05484 0.05573 0.06247 0.06395 0.06979 Eigenvalues --- 0.07288 0.07609 0.08571 0.08745 0.10519 Eigenvalues --- 0.11916 0.12623 0.13029 0.13610 0.14002 Eigenvalues --- 0.14426 0.14690 0.14983 0.15266 0.15478 Eigenvalues --- 0.15678 0.15783 0.15852 0.16200 0.16289 Eigenvalues --- 0.17223 0.18114 0.18516 0.19354 0.20171 Eigenvalues --- 0.20719 0.21420 0.21851 0.22164 0.22398 Eigenvalues --- 0.22755 0.22837 0.23159 0.23492 0.23877 Eigenvalues --- 0.24573 0.24744 0.25809 0.26430 0.26890 Eigenvalues --- 0.27499 0.27752 0.28735 0.29630 0.30316 Eigenvalues --- 0.31222 0.31504 0.32947 0.33521 0.33936 Eigenvalues --- 0.33974 0.34356 0.34609 0.34737 0.34865 Eigenvalues --- 0.35158 0.35323 0.35411 0.35558 0.35638 Eigenvalues --- 0.35829 0.35966 0.36246 0.36375 0.36847 Eigenvalues --- 0.37077 0.37459 0.39082 0.39895 0.40380 Eigenvalues --- 0.40677 0.42132 0.42932 0.43959 0.45632 Eigenvalues --- 0.45802 0.46516 0.47205 0.47685 0.48179 Eigenvalues --- 0.48611 0.49735 0.50185 0.50989 0.52368 Eigenvalues --- 0.52615 0.53115 0.55414 0.57384 0.58886 Eigenvalues --- 0.64760 0.68945 1.23518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-4.76780801D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.03445 0.00151 -0.01603 0.00087 -0.02080 Iteration 1 RMS(Cart)= 0.00008130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88416 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71320 R33 2.64562 0.00000 0.00000 -0.00001 -0.00001 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04942 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64461 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 -0.00001 -0.00001 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93029 0.00000 0.00000 -0.00002 -0.00002 1.93027 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91469 A22 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91566 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00001 0.00001 1.92728 A27 1.94335 0.00000 0.00000 0.00001 0.00001 1.94336 A28 1.92683 0.00000 0.00000 -0.00001 -0.00001 1.92681 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 -0.00001 -0.00001 1.92178 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89131 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00001 0.00001 2.14462 A41 2.15393 0.00000 0.00000 -0.00001 -0.00001 2.15392 A42 1.92602 0.00000 0.00000 -0.00001 -0.00001 1.92601 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11060 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24635 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08169 0.00000 0.00000 -0.00001 -0.00001 2.08168 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11368 0.00000 0.00000 -0.00001 -0.00001 2.11367 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00001 0.00001 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00001 0.00001 2.10001 A56 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A57 2.09196 0.00000 0.00000 -0.00002 -0.00002 2.09194 A58 2.09376 0.00000 0.00000 0.00002 0.00002 2.09378 A59 2.09746 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-3.481812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991711 7.926111 6.672944 2 9 0 -2.016814 10.808274 2.836360 3 9 0 2.401875 9.484396 -0.008812 4 8 0 1.073559 8.395203 4.459954 5 7 0 1.118786 11.162724 5.088449 6 7 0 2.141104 10.899698 5.933421 7 7 0 2.716627 12.529614 4.474716 8 7 0 -0.509344 7.358222 6.484863 9 7 0 3.786568 4.284706 11.984586 10 6 0 3.070441 11.743886 5.526184 11 6 0 1.482723 12.129580 4.227278 12 6 0 -0.105892 10.394607 5.141436 13 6 0 -0.065424 9.168570 4.188076 14 6 0 -1.363887 8.315517 4.368351 15 6 0 -1.368242 7.099319 3.431045 16 6 0 -1.496618 7.856851 5.797035 17 6 0 -2.207988 7.237141 8.038308 18 6 0 -0.889361 7.009157 7.764295 19 6 0 2.996869 4.747923 11.272859 20 6 0 0.111157 6.432820 8.681742 21 6 0 -0.107150 6.404035 10.064312 22 6 0 0.833358 5.849556 10.917462 23 6 0 2.017858 5.320536 10.392481 24 6 0 2.251792 5.352509 9.013653 25 6 0 1.302031 5.905786 8.169069 26 6 0 0.056809 9.654393 2.746407 27 6 0 1.182339 9.332520 1.990227 28 6 0 1.304661 9.809571 0.695281 29 6 0 0.340797 10.608776 0.103091 30 6 0 -0.787716 10.936387 0.846270 31 6 0 -0.908181 10.458213 2.139666 32 1 0 4.035948 11.799264 6.008503 33 1 0 0.825766 12.505520 3.456166 34 1 0 0.919337 7.960272 5.317078 35 1 0 -2.220491 8.950577 4.131590 36 1 0 -2.756163 7.023698 8.943714 37 1 0 -1.010049 6.833091 10.484828 38 1 0 0.659205 5.832584 11.987150 39 1 0 3.170995 4.943594 8.610063 40 1 0 1.477352 5.927397 7.099992 41 1 0 1.958763 8.715741 2.422285 42 1 0 0.471813 10.964794 -0.911468 43 1 0 -1.573688 11.558289 0.434798 44 1 0 -0.944851 11.045790 4.893574 45 1 0 -0.216019 10.058837 6.173008 46 1 0 -0.485618 6.482516 3.612253 47 1 0 -2.261823 6.493479 3.598206 48 1 0 -1.360865 7.420960 2.387213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896597 0.000000 3 F 8.727249 5.419637 0.000000 4 O 4.652288 4.243745 4.787550 0.000000 5 N 5.466487 3.876794 5.517714 2.838349 0.000000 6 N 5.977868 5.185405 6.114018 3.095684 1.352144 7 N 7.655689 5.296479 5.429037 4.448961 2.190468 8 N 2.553433 5.242795 7.427221 2.771491 4.367496 9 N 9.349783 12.646195 13.145180 8.993147 10.098560 10 C 7.255354 5.830154 6.015685 4.042038 2.082863 11 C 6.608403 3.990897 5.078021 3.763924 1.344944 12 C 4.094745 3.022601 5.800210 2.419326 1.446599 13 C 4.035026 2.885081 4.878645 1.403316 2.487906 14 C 2.848262 2.997858 5.891247 2.440468 3.845621 15 C 3.718756 3.811908 5.633381 2.949637 5.044161 16 C 1.734162 4.212730 7.180181 2.946763 4.274486 17 C 1.718464 6.312670 9.542386 4.991420 5.931214 18 C 2.540025 6.323684 8.796603 4.085688 5.333379 19 C 8.192874 11.534270 12.250073 7.963506 9.106250 20 C 3.986600 7.605350 9.491324 4.754014 6.024870 21 C 4.705187 8.676833 10.828281 6.063634 6.993373 22 C 6.079405 9.900332 11.621349 6.945316 7.892313 23 C 6.761639 10.172945 11.210357 6.748344 7.941804 24 C 6.292588 9.281450 9.924711 5.601999 7.102783 25 C 4.975572 7.967867 8.994100 4.472910 6.095834 26 C 5.262901 2.374751 3.622080 2.357029 2.981279 27 C 6.428726 3.623309 2.346591 2.643852 3.598982 28 C 7.598598 4.076005 1.343638 4.028227 4.600598 29 C 7.839979 3.615091 2.350488 4.941569 5.076014 30 C 6.918778 2.342553 3.607344 4.793817 4.656401 31 C 5.594931 1.355356 4.064572 3.683347 3.646952 32 H 8.051756 6.905105 6.651081 4.770889 3.124342 33 H 6.774347 3.368243 4.859772 4.238361 2.133848 34 H 4.139546 4.783938 5.734629 0.973452 3.216792 35 H 2.846540 2.273795 6.228496 3.356640 4.118246 36 H 2.454837 7.222840 10.621116 6.054080 6.856372 37 H 4.433073 8.678406 11.348441 6.563590 7.238686 38 H 6.778852 10.754326 12.660005 7.962247 8.730045 39 H 7.115249 9.728488 9.772176 5.791048 7.435785 40 H 4.914240 7.362792 8.002629 3.636332 5.619922 41 H 6.572580 4.511692 2.587935 2.244644 3.715066 42 H 8.874283 4.501553 2.594514 5.984737 6.037943 43 H 7.356492 2.554679 4.505877 5.763239 5.390952 44 H 4.133787 2.331877 6.137745 3.359705 2.076114 45 H 3.535947 3.864937 6.737822 2.713898 2.043659 46 H 4.210973 4.653896 5.519149 2.609215 5.163102 47 H 3.469753 4.388382 6.611069 3.934963 5.954091 48 H 4.613277 3.479353 4.914968 3.342427 5.238906 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457692 6.418012 0.000000 9 N 9.114948 11.203635 7.625505 0.000000 10 C 1.319910 1.359463 5.741775 9.892582 0.000000 11 C 2.203860 1.320520 5.641886 11.270563 2.087287 12 C 2.435436 3.601304 3.344727 9.965483 3.472417 13 C 3.303302 4.372481 2.957981 9.973743 4.272756 14 C 4.627354 5.866901 2.475132 10.039007 5.723423 15 C 5.746327 6.874846 3.182851 10.375798 6.757479 16 C 4.744527 6.429204 1.302478 8.885836 6.003368 17 C 6.062959 8.059857 2.305048 7.760457 7.381283 18 C 5.260431 7.368848 1.379567 6.862784 6.565580 19 C 8.190621 10.336730 6.483216 1.159634 9.053904 20 C 5.623784 7.852289 2.463264 5.388119 6.849988 21 C 6.506143 8.760139 3.726217 4.831154 7.694525 22 C 7.214901 9.469892 4.871022 3.508413 8.295393 23 C 7.143211 9.353023 5.080197 2.595396 8.127005 24 C 6.345974 8.504637 4.247533 3.510297 7.326823 25 C 5.535460 7.715207 2.868309 4.833115 6.647972 26 C 4.006512 4.281189 4.423684 11.317624 4.601644 27 C 4.350180 4.329912 5.192437 11.495637 4.677886 28 C 5.415360 4.865841 6.543621 12.811417 5.495196 29 C 6.108886 5.333413 7.212201 13.893780 6.176518 30 C 5.870132 5.290030 6.683897 13.756127 6.118745 31 C 4.887293 4.783555 5.352546 12.532970 5.380604 32 H 2.098878 2.150935 6.372554 9.604392 1.080694 33 H 3.231961 2.147878 6.119657 12.209918 3.147003 34 H 3.242348 4.981838 1.940957 8.135507 4.357375 35 H 5.105799 6.107567 3.316853 10.932734 6.143406 36 H 6.933142 8.957593 3.347544 7.717274 8.240692 37 H 6.868942 9.080745 4.065242 5.634810 8.084211 38 H 8.032391 10.272286 5.828228 3.489461 9.083041 39 H 6.610617 8.651892 4.887923 3.492918 7.467556 40 H 5.150265 7.212291 2.524402 5.647139 6.232684 41 H 4.138961 4.396869 4.943576 10.696380 4.476571 42 H 7.045798 6.041426 8.287083 14.896959 6.985930 43 H 6.668455 5.972539 7.441551 14.664071 6.893809 44 H 3.259715 3.972857 4.039805 10.880306 4.124331 45 H 2.514057 4.193966 2.734340 9.117881 3.749480 46 H 5.639060 6.896783 3.003217 9.652871 6.632550 47 H 6.652350 7.873256 3.485936 10.573225 7.727672 48 H 6.077910 6.861629 4.185660 11.333213 6.940987 11 12 13 14 15 11 C 0.000000 12 C 2.523790 0.000000 13 C 3.341538 1.553609 0.000000 14 C 4.761320 2.550064 1.564035 0.000000 15 C 5.836566 3.921464 2.559732 1.535479 0.000000 16 C 5.440295 2.967175 2.521442 1.506363 2.487618 17 C 7.216734 4.772868 4.810955 3.917140 4.685194 18 C 6.660030 4.353675 4.258084 3.669358 4.360563 19 C 10.316089 8.894184 8.894599 8.911574 9.277785 20 C 7.360470 5.317577 5.263890 4.932104 5.495695 21 C 8.329498 6.337143 6.494194 6.138170 6.787784 22 C 9.198855 7.409598 7.557003 7.334828 7.902872 23 C 9.201042 7.604603 7.592238 7.529692 7.943006 24 C 8.332439 6.780523 6.574040 6.590249 6.879063 25 C 7.369258 5.594490 5.325785 5.230619 5.568101 26 C 3.217571 2.512082 1.526229 2.538044 3.004646 27 C 3.594186 3.566187 2.532653 3.629468 3.683559 28 C 4.229557 4.701087 3.806262 4.779622 4.687672 29 C 4.541559 5.062640 4.350438 5.133948 5.129559 30 C 4.243798 4.382564 3.848968 4.427865 4.662741 31 C 3.587202 3.107787 2.563085 3.125037 3.627876 32 H 3.130627 4.458666 5.201514 6.632104 7.611703 33 H 1.080526 2.857285 3.530602 4.814851 5.834493 34 H 4.346055 2.647250 1.924677 2.497878 3.087293 35 H 4.881496 2.752551 2.166801 1.092304 2.155052 36 H 8.141434 5.730992 5.869978 4.953905 5.685206 37 H 8.568760 6.484885 6.782025 6.303498 7.067888 38 H 10.027260 8.262035 8.513486 8.264621 8.883811 39 H 8.584722 7.244508 6.919450 7.065913 7.216235 40 H 6.835173 5.128213 4.622187 4.608429 4.788735 41 H 3.890875 3.804625 2.724041 3.871350 3.833976 42 H 5.365200 6.107086 5.433267 6.185867 6.097960 43 H 4.904175 5.065671 4.698161 5.102199 5.376069 44 H 2.740742 1.090563 2.189767 2.811733 4.229998 45 H 3.310524 1.090417 2.180645 2.759267 4.195798 46 H 6.011818 4.217469 2.779032 2.168624 1.091928 47 H 6.795807 4.716820 3.511157 2.172380 1.092462 48 H 5.800252 4.243026 2.824077 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431747 0.000000 18 C 2.226535 1.365957 0.000000 19 C 7.735729 6.614307 5.703156 0.000000 20 C 3.596435 2.537592 1.474758 4.228486 0.000000 21 C 4.717092 3.035174 2.503619 3.719977 1.399996 22 C 5.973005 4.411882 3.775565 2.453708 2.420788 23 C 6.316848 5.203199 4.267403 1.435762 2.792725 24 C 5.537954 4.938904 3.764601 2.454521 2.420651 25 C 4.155194 3.756306 2.486658 3.721107 1.399563 26 C 3.866603 6.243127 5.750801 10.267317 6.753495 27 C 4.883257 7.243219 6.559712 10.510866 7.371029 28 C 6.139069 8.536753 7.913723 11.847742 8.752740 29 C 6.585604 8.990656 8.553630 12.890618 9.543825 30 C 5.873343 8.211395 7.955661 12.701729 9.082109 31 C 4.526554 6.845348 6.597939 11.457401 7.748652 32 H 6.796809 7.994986 7.091304 8.860843 7.165815 33 H 5.699408 7.612851 7.191081 11.224735 8.043320 34 H 2.465338 4.208109 3.188241 7.078605 3.782490 35 H 2.119890 4.265966 4.328691 9.791878 5.699085 36 H 3.490299 1.079728 2.208210 6.610707 2.939267 37 H 4.822887 2.753866 2.728895 4.585227 2.160658 38 H 6.860230 5.078084 4.649181 2.674205 3.403875 39 H 6.179547 5.875433 4.633396 2.675647 3.403753 40 H 3.776902 4.022138 2.685672 4.594878 2.150319 41 H 4.905740 7.147572 6.289778 9.754686 6.914201 42 H 7.651015 10.058590 9.631652 13.909824 10.615957 43 H 6.516147 8.768582 8.653580 13.591713 9.855010 44 H 3.360062 5.098105 4.953638 9.792628 6.061754 45 H 2.574884 3.925462 3.505158 8.033489 4.421401 46 H 2.772037 4.808948 4.204737 8.591939 5.104736 47 H 2.697994 4.502270 4.416545 9.465786 5.610442 48 H 3.440249 5.717192 5.413400 10.251325 6.539447 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407764 1.399467 0.000000 24 C 2.788225 2.425592 1.398897 0.000000 25 C 2.413709 2.788634 2.408005 1.386176 0.000000 26 C 8.008961 9.046875 9.005026 7.912176 6.708792 27 C 8.685026 9.588970 9.348368 8.143263 7.066464 28 C 10.068249 10.972548 10.709611 9.484607 8.431906 29 C 10.821573 11.825540 11.689721 10.520378 9.386271 30 C 10.294547 11.398800 11.425375 10.350094 9.126739 31 C 8.937452 10.065902 10.152162 9.127176 7.871679 32 H 7.919808 8.351855 8.078730 7.333130 6.846563 33 H 9.042458 9.998642 10.057711 9.169775 8.123716 34 H 5.100175 5.985550 5.825348 4.715987 3.535706 35 H 6.793253 8.061661 8.386869 7.535380 6.162804 36 H 2.942277 4.261332 5.271714 5.279903 4.280039 37 H 1.084504 2.133697 3.385938 3.872478 3.401228 38 H 2.147361 1.083905 2.156641 3.407123 3.872509 39 H 3.872204 3.407257 2.156113 1.083988 2.147863 40 H 3.394853 3.872191 3.391299 2.142977 1.083573 41 H 8.246973 9.036016 8.663425 7.405628 6.430604 42 H 11.899726 12.892631 12.728989 11.540108 10.427798 43 H 11.020192 12.176607 12.286750 11.258009 10.001975 44 H 6.998870 8.151693 8.473144 7.720559 6.495921 45 H 5.339633 6.428770 6.726490 6.025685 4.851450 46 H 6.463627 7.450262 7.320457 6.159988 4.928781 47 H 6.816242 7.972847 8.115026 7.141540 5.825738 48 H 7.844985 8.947014 8.939344 7.825566 6.543441 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824644 2.428642 1.385082 0.000000 30 C 2.442796 2.786063 2.381293 1.390390 0.000000 31 C 1.394800 2.379032 2.720966 2.393795 1.384209 32 H 5.574521 5.511302 6.296756 7.067198 7.117650 33 H 3.037100 3.513410 3.888441 3.882776 3.446312 34 H 3.197241 3.608348 4.992933 5.876644 5.635549 35 H 2.756843 4.038635 4.997278 5.053575 4.097513 36 H 7.296573 8.318259 9.606665 10.029983 9.206113 37 H 8.305486 9.122060 10.490593 11.129288 10.477990 38 H 10.018006 10.604796 11.989134 12.811879 12.339433 39 H 8.140777 8.187774 9.476534 10.605323 10.576457 40 H 5.904418 6.147487 7.491423 8.494921 8.326437 41 H 2.145589 1.081630 2.146358 3.402948 3.867588 42 H 3.907611 3.404262 2.147049 1.083164 2.162606 43 H 3.409821 3.868992 3.377982 2.162605 1.083432 44 H 2.747660 3.986183 4.920793 4.979216 4.051831 45 H 3.461157 4.469743 5.690351 6.120161 5.428726 46 H 3.332375 3.679073 4.773166 5.479343 5.251561 47 H 4.011607 4.744260 5.669501 5.993757 5.430062 48 H 2.669651 3.206173 3.958929 4.274931 3.880880 31 32 33 34 35 31 C 0.000000 32 H 6.419558 0.000000 33 H 2.988513 4.161548 0.000000 34 H 4.435705 4.992914 4.912334 0.000000 35 H 2.821858 7.126068 4.730063 3.499230 0.000000 36 H 7.842576 8.806490 8.543639 5.247758 5.211175 37 H 9.099100 8.376303 9.216765 5.630161 6.805333 38 H 10.992092 9.096586 10.832059 7.006040 8.928850 39 H 9.429567 7.383527 9.446982 5.001405 8.073460 40 H 7.129088 6.497429 7.548095 2.760932 5.623617 41 H 3.366816 5.165633 4.088400 3.167170 4.521398 42 H 3.386802 7.828498 4.644927 6.929806 6.061189 43 H 2.135332 7.911528 3.972820 6.557253 4.569988 44 H 2.816132 5.159374 2.707773 3.629735 2.568617 45 H 4.111744 4.597322 3.801684 2.534882 3.068148 46 H 4.260662 7.379321 6.166090 2.657835 3.061180 47 H 4.436080 8.580373 6.760031 3.902023 2.514665 48 H 3.080764 7.836381 5.637088 3.751571 2.474174 36 37 38 39 40 36 H 0.000000 37 H 2.336724 0.000000 38 H 4.727155 2.458535 0.000000 39 H 6.290417 4.956417 4.301640 0.000000 40 H 4.745928 4.297041 4.956074 2.473178 0.000000 41 H 8.223294 8.795614 10.074130 7.347598 5.466952 42 H 11.093993 12.212389 13.883409 11.584471 9.516825 43 H 9.714032 11.119726 13.085349 11.536948 9.243409 44 H 5.988465 7.000944 8.948147 8.245561 6.077277 45 H 4.831274 5.443135 7.240959 6.601273 4.560220 46 H 5.820028 6.901465 8.477732 6.381003 4.040512 47 H 5.394438 7.007699 8.907501 7.552242 5.154065 48 H 6.715085 8.126502 9.937928 8.086962 5.700569 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950596 2.519672 0.000000 44 H 4.468486 5.975952 4.531973 0.000000 45 H 4.538888 7.175212 6.084298 1.772632 0.000000 46 H 3.518283 6.439840 6.086345 4.761948 4.406838 47 H 4.912696 6.913941 6.011072 4.912833 4.850432 48 H 3.563371 5.176752 4.579816 4.426545 4.754083 46 47 48 46 H 0.000000 47 H 1.776294 0.000000 48 H 1.774107 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): 0.2322688 0.0729771 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5524339922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5099807151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000124 0.000036 -0.000023 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2364 2245. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001385 0.000005023 -0.000000443 2 9 0.000000831 0.000001183 0.000000697 3 9 -0.000001219 0.000001125 0.000000438 4 8 0.000000579 0.000000690 0.000000055 5 7 0.000001372 -0.000000586 -0.000002625 6 7 0.000001481 0.000001083 0.000004389 7 7 0.000002653 -0.000003472 0.000003145 8 7 -0.000004183 0.000000948 0.000001527 9 7 0.000000617 -0.000003792 -0.000003303 10 6 0.000003687 -0.000000559 -0.000001856 11 6 -0.000000238 0.000002715 -0.000001449 12 6 -0.000000335 -0.000001280 -0.000003165 13 6 -0.000000009 0.000000032 -0.000003268 14 6 -0.000002406 0.000000100 0.000003347 15 6 0.000000862 0.000002700 0.000000554 16 6 -0.000002889 -0.000001527 -0.000002099 17 6 0.000000187 -0.000002703 -0.000004200 18 6 0.000002513 0.000000503 0.000000440 19 6 -0.000004251 0.000001123 -0.000002637 20 6 0.000002084 0.000000423 -0.000000996 21 6 0.000001844 -0.000003174 0.000002942 22 6 0.000004961 -0.000004461 -0.000002617 23 6 -0.000000139 -0.000001403 -0.000001774 24 6 -0.000002470 -0.000002769 0.000003970 25 6 0.000001446 -0.000002043 0.000000358 26 6 -0.000003376 0.000000570 0.000001422 27 6 -0.000001249 0.000000051 0.000000078 28 6 -0.000000717 -0.000000425 -0.000000780 29 6 0.000000607 0.000000470 0.000000388 30 6 -0.000000993 0.000002283 0.000002956 31 6 0.000002304 0.000000996 0.000001568 32 1 0.000000010 -0.000002148 -0.000001246 33 1 0.000000707 0.000000077 0.000001981 34 1 -0.000000351 -0.000000255 0.000001344 35 1 0.000000175 0.000002146 0.000000217 36 1 0.000000116 0.000000868 -0.000000212 37 1 -0.000000830 0.000000841 0.000001242 38 1 0.000000310 -0.000000429 -0.000000641 39 1 -0.000000993 -0.000001085 -0.000001290 40 1 -0.000000877 -0.000000631 -0.000000073 41 1 -0.000000121 -0.000000542 -0.000000672 42 1 -0.000000542 0.000001052 0.000000245 43 1 0.000000250 0.000001369 0.000000878 44 1 -0.000000206 0.000001824 0.000001375 45 1 0.000002155 -0.000000702 0.000000458 46 1 -0.000002142 0.000000455 -0.000000615 47 1 -0.000001321 0.000001830 0.000000258 48 1 -0.000001279 0.000001507 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005023 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006073 RMS 0.000001269 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 1.66D-09 DEPred=-3.48D-11 R=-4.77D+01 Trust test=-4.77D+01 RLast= 4.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00243 0.00396 0.00452 0.00594 Eigenvalues --- 0.00645 0.00740 0.00965 0.01030 0.01309 Eigenvalues --- 0.01452 0.01596 0.01774 0.01799 0.01900 Eigenvalues --- 0.01926 0.02020 0.02079 0.02107 0.02134 Eigenvalues --- 0.02147 0.02189 0.02205 0.02251 0.02346 Eigenvalues --- 0.02376 0.02437 0.02543 0.02641 0.02877 Eigenvalues --- 0.03090 0.03376 0.03621 0.04086 0.04443 Eigenvalues --- 0.04748 0.04881 0.05149 0.05266 0.05307 Eigenvalues --- 0.05504 0.05816 0.06160 0.06366 0.06677 Eigenvalues --- 0.07361 0.07612 0.08366 0.08605 0.11020 Eigenvalues --- 0.12055 0.12594 0.13219 0.13458 0.13955 Eigenvalues --- 0.14124 0.14691 0.14957 0.15027 0.15372 Eigenvalues --- 0.15693 0.15781 0.15831 0.16011 0.16276 Eigenvalues --- 0.16970 0.18071 0.18644 0.19680 0.20237 Eigenvalues --- 0.20608 0.21441 0.21747 0.22130 0.22373 Eigenvalues --- 0.22504 0.22878 0.23119 0.23259 0.23793 Eigenvalues --- 0.24498 0.24851 0.25293 0.26404 0.26719 Eigenvalues --- 0.27449 0.27692 0.28607 0.29904 0.30559 Eigenvalues --- 0.31001 0.31590 0.33147 0.33247 0.33585 Eigenvalues --- 0.34160 0.34457 0.34558 0.34834 0.35061 Eigenvalues --- 0.35180 0.35283 0.35382 0.35538 0.35571 Eigenvalues --- 0.35733 0.35851 0.36056 0.36426 0.36579 Eigenvalues --- 0.36747 0.37430 0.37620 0.38307 0.40364 Eigenvalues --- 0.40518 0.41966 0.43170 0.43504 0.44753 Eigenvalues --- 0.45073 0.45758 0.46069 0.46998 0.47912 Eigenvalues --- 0.48497 0.48813 0.49186 0.50446 0.50840 Eigenvalues --- 0.51580 0.52484 0.53190 0.54541 0.58662 Eigenvalues --- 0.60915 0.65932 1.22637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-9.11995917D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02160 0.97173 0.00189 0.00286 0.00192 Iteration 1 RMS(Cart)= 0.00007300 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 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00001 0.00000 0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04222 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 0.00000 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88416 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00001 0.00001 0.00000 0.00001 2.78690 R32 2.71320 0.00000 -0.00001 0.00000 -0.00001 2.71318 R33 2.64561 0.00000 0.00001 0.00000 0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64461 0.00000 -0.00001 0.00000 -0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 -0.00001 -0.00001 0.00000 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 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0.00000 0.00000 -0.00867 D124 -3.13973 0.00000 -0.00001 0.00000 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.512663D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991744 7.925992 6.672897 2 9 0 -2.016739 10.808368 2.836401 3 9 0 2.401847 9.484266 -0.008820 4 8 0 1.073553 8.395195 4.459986 5 7 0 1.118788 11.162744 5.088445 6 7 0 2.141121 10.899726 5.933408 7 7 0 2.716607 12.529651 4.474701 8 7 0 -0.509355 7.358210 6.484858 9 7 0 3.786654 4.284782 11.984552 10 6 0 3.070448 11.743916 5.526150 11 6 0 1.482697 12.129619 4.227283 12 6 0 -0.105880 10.394604 5.141449 13 6 0 -0.065420 9.168570 4.188088 14 6 0 -1.363900 8.315541 4.368358 15 6 0 -1.368301 7.099390 3.430996 16 6 0 -1.496633 7.856818 5.797020 17 6 0 -2.208030 7.236970 8.038240 18 6 0 -0.889377 7.009080 7.764271 19 6 0 2.996905 4.748003 11.272881 20 6 0 0.111153 6.432788 8.681743 21 6 0 -0.107144 6.404047 10.064321 22 6 0 0.833380 5.849610 10.917482 23 6 0 2.017874 5.320581 10.392514 24 6 0 2.251795 5.352502 9.013688 25 6 0 1.302030 5.905745 8.169087 26 6 0 0.056820 9.654381 2.746422 27 6 0 1.182320 9.332440 1.990226 28 6 0 1.304654 9.809489 0.695281 29 6 0 0.340831 10.608754 0.103108 30 6 0 -0.787653 10.936430 0.846303 31 6 0 -0.908129 10.458258 2.139697 32 1 0 4.035963 11.799291 6.008445 33 1 0 0.825712 12.505574 3.456205 34 1 0 0.919317 7.960277 5.317115 35 1 0 -2.220485 8.950642 4.131627 36 1 0 -2.756221 7.023473 8.943623 37 1 0 -1.010039 6.833127 10.484832 38 1 0 0.659239 5.832700 11.987173 39 1 0 3.171002 4.943590 8.610107 40 1 0 1.477349 5.927324 7.100010 41 1 0 1.958715 8.715613 2.422268 42 1 0 0.471855 10.964767 -0.911452 43 1 0 -1.573596 11.558374 0.434839 44 1 0 -0.944859 11.045781 4.893634 45 1 0 -0.215957 10.058810 6.173019 46 1 0 -0.485702 6.482541 3.612165 47 1 0 -2.261904 6.493575 3.598135 48 1 0 -1.360924 7.421079 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896675 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652286 4.243741 4.787553 0.000000 5 N 5.466582 3.876701 5.517757 2.838368 0.000000 6 N 5.977980 5.185325 6.114047 3.095699 1.352148 7 N 7.655783 5.296357 5.429125 4.448997 2.190467 8 N 2.553428 5.242808 7.427184 2.771469 4.367527 9 N 9.349800 12.646154 13.145086 8.993081 10.098522 10 C 7.255463 5.830049 6.015725 4.042058 2.082865 11 C 6.608489 3.990778 5.078120 3.763970 1.344945 12 C 4.094824 3.022553 5.800231 2.419316 1.446603 13 C 4.035052 2.885073 4.878638 1.403316 2.487915 14 C 2.848249 2.997879 5.891219 2.440476 3.845624 15 C 3.718704 3.811894 5.633293 2.949675 5.044164 16 C 1.734157 4.212769 7.180147 2.946756 4.274535 17 C 1.718465 6.312734 9.542352 4.991410 5.931332 18 C 2.540034 6.323720 8.796570 4.085671 5.333450 19 C 8.192886 11.534247 12.250023 7.963469 9.106232 20 C 3.986614 7.605370 9.491295 4.753997 6.024915 21 C 4.705208 8.676832 10.828248 6.063603 6.993385 22 C 6.079427 9.900319 11.621312 6.945282 7.892307 23 C 6.761656 10.172942 11.210328 6.748324 7.941811 24 C 6.292603 9.281472 9.924698 5.602003 7.102826 25 C 4.975588 7.967904 8.994086 4.472918 6.095898 26 C 5.262914 2.374748 3.622079 2.357031 2.981276 27 C 6.428710 3.623307 2.346590 2.643855 3.599029 28 C 7.598584 4.076004 1.343637 4.028230 4.600623 29 C 7.839987 3.615090 2.350488 4.941570 5.075994 30 C 6.918811 2.342550 3.607344 4.793816 4.656340 31 C 5.594972 1.355356 4.064570 3.683345 3.646890 32 H 8.051870 6.904997 6.651102 4.770898 3.124341 33 H 6.774411 3.368113 4.859928 4.238421 2.133845 34 H 4.139531 4.783930 5.734634 0.973454 3.216811 35 H 2.846541 2.273823 6.228484 3.356640 4.118208 36 H 2.454834 7.222910 10.621083 6.054073 6.856504 37 H 4.433098 8.678392 11.348402 6.563550 7.238679 38 H 6.778871 10.754291 12.659956 7.962198 8.730006 39 H 7.115261 9.728513 9.772166 5.791060 7.435829 40 H 4.914254 7.362853 8.002625 3.636367 5.620016 41 H 6.572548 4.511692 2.587931 2.244654 3.715161 42 H 8.874290 4.501551 2.594514 5.984738 6.037921 43 H 7.356541 2.554679 4.505875 5.763237 5.390872 44 H 4.133836 2.331844 6.137820 3.359710 2.076119 45 H 3.536069 3.864928 6.737814 2.713842 2.043652 46 H 4.210923 4.653887 5.519043 2.609276 5.163147 47 H 3.469675 4.388369 6.610971 3.935000 5.954094 48 H 4.613230 3.479313 4.914875 3.342470 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457741 6.418050 0.000000 9 N 9.114911 11.203603 7.625502 0.000000 10 C 1.319911 1.359459 5.741823 9.892552 0.000000 11 C 2.203864 1.320520 5.641919 11.270532 2.087289 12 C 2.435439 3.601307 3.344731 9.965430 3.472420 13 C 3.303311 4.372492 2.957977 9.973700 4.272761 14 C 4.627371 5.866904 2.475137 10.039006 5.723433 15 C 5.746361 6.874848 3.182900 10.375881 6.757499 16 C 4.744591 6.429252 1.302479 8.885838 6.003427 17 C 6.063103 8.059983 2.305037 7.760478 7.381428 18 C 5.260524 7.368928 1.379568 6.862786 6.565674 19 C 8.190607 10.336724 6.483225 1.159634 9.053901 20 C 5.623847 7.852346 2.463278 5.388115 6.850057 21 C 6.506172 8.760162 3.726225 4.831174 7.694562 22 C 7.214905 9.469896 4.871033 3.508440 8.295407 23 C 7.143226 9.353044 5.080216 2.595389 8.127032 24 C 6.346028 8.504700 4.247563 3.510249 7.326888 25 C 5.535539 7.715287 2.868344 4.833078 6.648057 26 C 4.006504 4.281190 4.423670 11.317566 4.601630 27 C 4.350215 4.329990 5.192404 11.495562 4.677928 28 C 5.415373 4.865892 6.543592 12.811336 5.495210 29 C 6.108855 5.333384 7.212183 13.893705 6.176471 30 C 5.870068 5.289939 6.683892 13.756064 6.118656 31 C 4.887234 4.783474 5.352545 12.532914 5.380525 32 H 2.098875 2.150930 6.372604 9.604366 1.080692 33 H 3.231962 2.147882 6.119681 12.209885 3.147004 34 H 3.242373 4.981877 1.940930 8.135453 4.357406 35 H 5.105776 6.107527 3.316851 10.932721 6.143374 36 H 6.933303 8.957740 3.347534 7.717311 8.240860 37 H 6.868952 9.080746 4.065242 5.634845 8.084228 38 H 8.032360 10.272252 5.828231 3.489524 9.083019 39 H 6.610668 8.651958 4.887954 3.492840 7.467619 40 H 5.150373 7.212401 2.524448 5.647086 6.232796 41 H 4.139048 4.397018 4.943535 10.696302 4.476679 42 H 7.045764 6.041392 8.287064 14.896879 6.985877 43 H 6.668372 5.972411 7.441553 14.664013 6.893694 44 H 3.259714 3.972871 4.039783 10.880232 4.124338 45 H 2.514035 4.193957 2.734331 9.117796 3.749464 46 H 5.639140 6.896832 3.003285 9.652981 6.632618 47 H 6.652390 7.873255 3.485999 10.573354 7.727697 48 H 6.077914 6.861597 4.185701 11.333291 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341558 1.553606 0.000000 14 C 4.761324 2.550056 1.564035 0.000000 15 C 5.836563 3.921453 2.559726 1.535478 0.000000 16 C 5.440341 2.967208 2.521453 1.506360 2.487617 17 C 7.216846 4.772953 4.810979 3.917130 4.685166 18 C 6.660100 4.353715 4.258096 3.669365 4.360596 19 C 10.316081 8.894146 8.894579 8.911588 9.277888 20 C 7.360518 5.317591 5.263897 4.932123 5.495770 21 C 8.329512 6.337129 6.494184 6.138179 6.787858 22 C 9.198852 7.409570 7.556988 7.334840 7.902963 23 C 9.201058 7.604585 7.592235 7.529717 7.943115 24 C 8.332496 6.780535 6.574060 6.590292 6.879183 25 C 7.369333 5.594521 5.325814 5.230665 5.568211 26 C 3.217589 2.512081 1.526223 2.538033 3.004595 27 C 3.594282 3.566211 2.532648 3.629440 3.683476 28 C 4.229627 4.701103 3.806256 4.779598 4.687586 29 C 4.541554 5.062637 4.350430 5.133936 5.129484 30 C 4.243727 4.382541 3.848958 4.427865 4.662689 31 C 3.587132 3.107759 2.563076 3.125042 3.627837 32 H 3.130626 4.458665 5.201513 6.632113 7.611727 33 H 1.080525 2.857290 3.530632 4.814851 5.834480 34 H 4.346095 2.647231 1.924676 2.497886 3.087356 35 H 4.881455 2.752512 2.166792 1.092305 2.155049 36 H 8.141560 5.731087 5.870005 4.953892 5.685169 37 H 8.568750 6.484856 6.782004 6.303493 7.067946 38 H 10.027221 8.261980 8.513453 8.264620 8.883896 39 H 8.584784 7.244522 6.919474 7.065963 7.216366 40 H 6.835279 5.128271 4.622240 4.608493 4.788855 41 H 3.891029 3.804669 2.724044 3.871317 3.833894 42 H 5.365192 6.107084 5.433259 6.185854 6.097883 43 H 4.904068 5.065642 4.698153 5.102206 5.376025 44 H 2.740758 1.090564 2.189779 2.811711 4.229967 45 H 3.310523 1.090418 2.180628 2.759268 4.195802 46 H 6.011860 4.217489 2.779043 2.168629 1.091927 47 H 6.795797 4.716808 3.511152 2.172375 1.092462 48 H 5.800216 4.242993 2.824063 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735740 6.614319 5.703158 0.000000 20 C 3.596452 2.537600 1.474764 4.228482 0.000000 21 C 4.717105 3.035207 2.503634 3.719977 1.400000 22 C 5.973021 4.411913 3.775580 2.453710 2.420793 23 C 6.316868 5.203212 4.267411 1.435756 2.792727 24 C 5.537984 4.938902 3.764605 2.454498 2.420651 25 C 4.155227 3.756302 2.486662 3.721089 1.399564 26 C 3.866600 6.243137 5.750801 10.267285 6.753491 27 C 4.883229 7.243200 6.559689 10.510826 7.371009 28 C 6.139045 8.536735 7.913702 11.847699 8.752721 29 C 6.585595 8.990659 8.553624 12.890577 9.543817 30 C 5.873352 8.211421 7.955671 12.701694 9.082112 31 C 4.526570 6.845381 6.597955 11.457371 7.748658 32 H 6.796868 7.995141 7.091405 8.860846 7.165892 33 H 5.699441 7.612937 7.191134 11.224723 8.043356 34 H 2.465325 4.208086 3.188216 7.078575 3.782469 35 H 2.119892 4.265964 4.328696 9.791876 5.699094 36 H 3.490292 1.079728 2.208208 6.610724 2.939273 37 H 4.822893 2.753922 2.728914 4.585233 2.160665 38 H 6.860236 5.078118 4.649193 2.674222 3.403876 39 H 6.179577 5.875424 4.633397 2.675617 3.403750 40 H 3.776944 4.022123 2.685672 4.594855 2.150317 41 H 4.905702 7.147537 6.289744 9.754645 6.914174 42 H 7.651006 10.058591 9.631645 13.909781 10.615948 43 H 6.516166 8.768623 8.653600 13.591681 9.855021 44 H 3.360067 5.098156 4.953645 9.792564 6.061736 45 H 2.574932 3.925581 3.505201 8.033415 4.421395 46 H 2.772041 4.808921 4.204780 8.592075 5.104834 47 H 2.697993 4.502230 4.416589 9.465930 5.610541 48 H 3.440247 5.717165 5.413429 10.251425 6.539516 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008944 9.046853 9.005014 7.912186 6.708809 27 C 8.684999 9.588940 9.348348 8.143261 7.066463 28 C 10.068223 10.972517 10.709589 9.484603 8.431904 29 C 10.821553 11.825513 11.689702 10.520381 9.386279 30 C 10.294534 11.398777 11.425361 10.350105 9.126760 31 C 8.937441 10.065882 10.152152 9.127190 7.871704 32 H 7.919856 8.351879 8.078764 7.333200 6.846653 33 H 9.042457 9.998628 10.057721 9.169829 8.123785 34 H 5.100140 5.985516 5.825332 4.715998 3.535720 35 H 6.793247 8.061657 8.386878 7.535410 6.162840 36 H 2.942322 4.261374 5.271727 5.279894 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246943 9.035984 8.663403 7.405621 6.430593 42 H 11.899706 12.892603 12.728969 11.540109 10.427804 43 H 11.020185 12.176589 12.286741 11.258024 10.002002 44 H 6.998819 8.151630 8.473098 7.720549 6.495928 45 H 5.339603 6.428717 6.726437 6.025656 4.851446 46 H 6.463728 7.450385 7.320599 6.160140 4.928917 47 H 6.816345 7.972974 8.115171 7.141691 5.825872 48 H 7.845051 8.947098 8.939449 7.825687 6.543549 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786061 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574497 5.511327 6.296751 7.067134 7.117549 33 H 3.037151 3.513551 3.888568 3.882820 3.446265 34 H 3.197241 3.608351 4.992937 5.876645 5.635547 35 H 2.756839 4.038620 4.997269 5.053578 4.097526 36 H 7.296586 8.318243 9.606650 10.029989 9.206144 37 H 8.305459 9.122025 10.490559 11.129259 10.477967 38 H 10.017966 10.604751 11.989088 12.811834 12.339390 39 H 8.140791 8.187776 9.476534 10.605328 10.576471 40 H 5.904455 6.147500 7.491434 8.494946 8.326478 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162603 1.083431 44 H 2.747703 3.986252 4.920863 4.979270 4.051858 45 H 3.461146 4.469737 5.690345 6.120153 5.428716 46 H 3.332328 3.678982 4.773067 5.479259 5.251504 47 H 4.011557 4.744176 5.669407 5.993675 5.430005 48 H 2.669586 3.206082 3.958829 4.274836 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419472 0.000000 33 H 2.988461 4.161548 0.000000 34 H 4.435702 4.992940 4.912379 0.000000 35 H 2.821874 7.126036 4.730016 3.499223 0.000000 36 H 7.842614 8.806672 8.543736 5.247736 5.211170 37 H 9.099079 8.376333 9.216737 5.630113 6.805311 38 H 10.992052 9.096574 10.832007 7.005990 8.928828 39 H 9.429585 7.383593 9.447047 5.001428 8.073498 40 H 7.129135 6.497539 7.548200 2.760980 5.623676 41 H 3.366816 5.165723 4.088585 3.167178 4.521378 42 H 3.386801 7.828427 4.644968 6.929808 6.061192 43 H 2.135332 7.911401 3.972721 6.557250 4.570008 44 H 2.816150 5.159377 2.707788 3.629714 2.568557 45 H 4.111732 4.597302 3.801684 2.534809 3.068134 46 H 4.260625 7.379394 6.166122 2.657939 3.061182 47 H 4.436040 8.580405 6.760003 3.902086 2.514658 48 H 3.080702 7.836370 5.637045 3.751634 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336816 0.000000 38 H 4.727209 2.458531 0.000000 39 H 6.290399 4.956414 4.301633 0.000000 40 H 4.745900 4.297045 4.956069 2.473172 0.000000 41 H 8.223261 8.795578 10.074087 7.347594 5.466949 42 H 11.093998 12.212361 13.883363 11.584475 9.516848 43 H 9.714079 11.119708 13.085309 11.536966 9.243457 44 H 5.988523 7.000872 8.948053 8.245558 6.077318 45 H 4.831403 5.443099 7.240882 6.601240 4.560239 46 H 5.819992 6.901550 8.477851 6.381166 4.040656 47 H 5.394385 7.007786 8.907626 7.552403 5.154201 48 H 6.715051 8.126549 9.938003 8.087097 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468565 5.976007 4.531987 0.000000 45 H 4.538888 7.175206 6.084289 1.772636 0.000000 46 H 3.518187 6.439750 6.086296 4.761948 4.406863 47 H 4.912611 6.913854 6.011023 4.912790 4.850446 48 H 3.563293 5.176657 4.579745 4.426499 4.754067 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729772 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5500297602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075765755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000108 -0.000031 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000020 0.000001382 0.000000548 2 9 0.000000305 0.000001516 0.000001147 3 9 -0.000001139 0.000000178 -0.000000274 4 8 -0.000000403 -0.000000154 -0.000000520 5 7 0.000000815 -0.000000513 0.000000355 6 7 0.000000825 -0.000000752 -0.000000208 7 7 0.000001599 -0.000000724 0.000000430 8 7 -0.000000058 0.000000180 0.000000198 9 7 -0.000000605 -0.000002609 -0.000002060 10 6 0.000001607 -0.000001135 -0.000000071 11 6 0.000001128 -0.000000361 0.000000502 12 6 0.000000794 0.000000784 0.000000478 13 6 -0.000000077 0.000000298 0.000000218 14 6 0.000000023 0.000000815 0.000000321 15 6 -0.000001228 0.000001139 0.000000091 16 6 -0.000000494 0.000000480 0.000000433 17 6 0.000000052 0.000000461 0.000000556 18 6 -0.000000160 0.000000397 -0.000000201 19 6 0.000000342 -0.000002332 -0.000000813 20 6 -0.000000018 -0.000000779 -0.000000448 21 6 0.000000438 -0.000000858 0.000000189 22 6 -0.000000262 -0.000000915 -0.000000892 23 6 -0.000000173 -0.000001915 -0.000001525 24 6 -0.000000616 -0.000001398 -0.000001048 25 6 -0.000000426 -0.000001021 -0.000000795 26 6 0.000000354 0.000000274 0.000000355 27 6 -0.000000598 0.000000319 0.000000315 28 6 -0.000000392 0.000000606 0.000000089 29 6 -0.000000109 0.000000992 0.000000208 30 6 -0.000000273 0.000001393 0.000001007 31 6 -0.000000041 0.000001543 0.000000657 32 1 0.000001646 -0.000001682 -0.000000239 33 1 0.000001160 0.000000201 0.000000470 34 1 -0.000000096 -0.000000302 -0.000000241 35 1 -0.000000464 0.000001390 0.000000700 36 1 0.000000274 0.000000554 0.000000416 37 1 0.000000526 -0.000000464 -0.000000028 38 1 0.000000425 -0.000001543 -0.000000556 39 1 -0.000000686 -0.000001870 -0.000001428 40 1 -0.000000702 -0.000000825 -0.000000860 41 1 -0.000000742 -0.000000007 -0.000000359 42 1 -0.000000535 0.000001227 0.000000433 43 1 -0.000000032 0.000001782 0.000001047 44 1 0.000000985 0.000000708 0.000000794 45 1 0.000000803 -0.000000046 0.000000554 46 1 -0.000001361 0.000000865 -0.000000159 47 1 -0.000001240 0.000001467 0.000000193 48 1 -0.000001189 0.000001257 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000124 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= -1.61D-09 DEPred=-1.51D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00199 0.00250 0.00410 0.00481 0.00623 Eigenvalues --- 0.00781 0.00873 0.01051 0.01344 0.01497 Eigenvalues --- 0.01524 0.01740 0.01775 0.01806 0.01914 Eigenvalues --- 0.01941 0.02041 0.02070 0.02101 0.02150 Eigenvalues --- 0.02173 0.02204 0.02242 0.02315 0.02340 Eigenvalues --- 0.02405 0.02540 0.02566 0.02647 0.02890 Eigenvalues --- 0.02948 0.03378 0.03583 0.04269 0.04476 Eigenvalues --- 0.04809 0.04958 0.05217 0.05307 0.05391 Eigenvalues --- 0.05638 0.05790 0.06197 0.06538 0.06893 Eigenvalues --- 0.07686 0.08154 0.08633 0.08855 0.11607 Eigenvalues --- 0.12228 0.13009 0.13490 0.13878 0.14118 Eigenvalues --- 0.14540 0.14903 0.15174 0.15311 0.15647 Eigenvalues --- 0.15794 0.15812 0.15869 0.16295 0.16756 Eigenvalues --- 0.17350 0.18237 0.18790 0.19473 0.20677 Eigenvalues --- 0.21120 0.21540 0.21733 0.22050 0.22197 Eigenvalues --- 0.22631 0.22834 0.23387 0.23554 0.24586 Eigenvalues --- 0.24667 0.25073 0.25489 0.26323 0.26794 Eigenvalues --- 0.27473 0.28340 0.28708 0.29529 0.29972 Eigenvalues --- 0.31090 0.32108 0.32966 0.33437 0.34183 Eigenvalues --- 0.34463 0.34593 0.34794 0.35016 0.35052 Eigenvalues --- 0.35221 0.35435 0.35472 0.35520 0.35612 Eigenvalues --- 0.35821 0.36092 0.36145 0.36495 0.36704 Eigenvalues --- 0.36943 0.37817 0.37905 0.39419 0.40677 Eigenvalues --- 0.41088 0.42804 0.43453 0.44364 0.44917 Eigenvalues --- 0.45420 0.46069 0.46858 0.47690 0.48376 Eigenvalues --- 0.48847 0.49675 0.49967 0.50636 0.51300 Eigenvalues --- 0.52352 0.52805 0.53738 0.54647 0.58277 Eigenvalues --- 0.62549 0.64985 1.24198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-8.66940775D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38999 0.01258 0.59083 0.00109 0.00550 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.466865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991754 7.925981 6.672890 2 9 0 -2.016730 10.808386 2.836414 3 9 0 2.401839 9.484256 -0.008822 4 8 0 1.073546 8.395180 4.459979 5 7 0 1.118794 11.162727 5.088453 6 7 0 2.141126 10.899705 5.933414 7 7 0 2.716618 12.529632 4.474713 8 7 0 -0.509365 7.358202 6.484852 9 7 0 3.786681 4.284851 11.984553 10 6 0 3.070457 11.743893 5.526160 11 6 0 1.482707 12.129604 4.227294 12 6 0 -0.105877 10.394593 5.141456 13 6 0 -0.065424 9.168562 4.188089 14 6 0 -1.363907 8.315539 4.368354 15 6 0 -1.368310 7.099391 3.430985 16 6 0 -1.496643 7.856809 5.797014 17 6 0 -2.208041 7.236956 8.038233 18 6 0 -0.889388 7.009070 7.764264 19 6 0 2.996924 4.748051 11.272879 20 6 0 0.111145 6.432782 8.681737 21 6 0 -0.107150 6.404046 10.064315 22 6 0 0.833381 5.849624 10.917477 23 6 0 2.017882 5.320606 10.392509 24 6 0 2.251799 5.352522 9.013682 25 6 0 1.302026 5.905748 8.169081 26 6 0 0.056819 9.654381 2.746426 27 6 0 1.182315 9.332433 1.990227 28 6 0 1.304651 9.809488 0.695284 29 6 0 0.340834 10.608765 0.103116 30 6 0 -0.787646 10.936447 0.846315 31 6 0 -0.908124 10.458270 2.139707 32 1 0 4.035972 11.799263 6.008456 33 1 0 0.825725 12.505562 3.456214 34 1 0 0.919312 7.960262 5.317109 35 1 0 -2.220491 8.950642 4.131625 36 1 0 -2.756232 7.023455 8.943615 37 1 0 -1.010048 6.833118 10.484826 38 1 0 0.659244 5.832716 11.987169 39 1 0 3.171010 4.943618 8.610102 40 1 0 1.477342 5.927323 7.100003 41 1 0 1.958705 8.715598 2.422265 42 1 0 0.471860 10.964781 -0.911443 43 1 0 -1.573585 11.558398 0.434855 44 1 0 -0.944853 11.045775 4.893646 45 1 0 -0.215953 10.058794 6.173024 46 1 0 -0.485713 6.482540 3.612156 47 1 0 -2.261915 6.493578 3.598119 48 1 0 -1.360928 7.421084 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896680 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652289 4.243740 4.787549 0.000000 5 N 5.466588 3.876692 5.517760 2.838370 0.000000 6 N 5.977987 5.185317 6.114052 3.095704 1.352148 7 N 7.655789 5.296346 5.429133 4.448999 2.190467 8 N 2.553427 5.242807 7.427181 2.771469 4.367522 9 N 9.349801 12.646127 13.145061 8.993059 10.098465 10 C 7.255470 5.830040 6.015733 4.042063 2.082865 11 C 6.608494 3.990766 5.078124 3.763970 1.344945 12 C 4.094829 3.022549 5.800233 2.419318 1.446602 13 C 4.035053 2.885072 4.878638 1.403316 2.487915 14 C 2.848250 2.997883 5.891214 2.440475 3.845625 15 C 3.718705 3.811903 5.633282 2.949671 5.044163 16 C 1.734157 4.212772 7.180144 2.946757 4.274537 17 C 1.718466 6.312736 9.542350 4.991413 5.931334 18 C 2.540034 6.323718 8.796566 4.085671 5.333445 19 C 8.192888 11.534224 12.250001 7.963450 9.106183 20 C 3.986614 7.605363 9.491289 4.753994 6.024900 21 C 4.705209 8.676823 10.828241 6.063599 6.993368 22 C 6.079428 9.900305 11.621300 6.945273 7.892278 23 C 6.761656 10.172924 11.210311 6.748309 7.941772 24 C 6.292603 9.281456 9.924682 5.601987 7.102789 25 C 4.975588 7.967894 8.994076 4.472909 6.095874 26 C 5.262916 2.374748 3.622078 2.357029 2.981273 27 C 6.428709 3.623307 2.346590 2.643852 3.599030 28 C 7.598584 4.076004 1.343637 4.028226 4.600623 29 C 7.839988 3.615090 2.350487 4.941567 5.075991 30 C 6.918813 2.342550 3.607344 4.793813 4.656335 31 C 5.594976 1.355356 4.064570 3.683343 3.646884 32 H 8.051877 6.904989 6.651111 4.770904 3.124341 33 H 6.774416 3.368101 4.859927 4.238419 2.133846 34 H 4.139536 4.783931 5.734630 0.973454 3.216809 35 H 2.846542 2.273830 6.228481 3.356640 4.118211 36 H 2.454835 7.222913 10.621081 6.054075 6.856506 37 H 4.433099 8.678385 11.348398 6.563549 7.238669 38 H 6.778872 10.754276 12.659944 7.962189 8.729977 39 H 7.115262 9.728495 9.772147 5.791041 7.435786 40 H 4.914253 7.362847 8.002616 3.636358 5.619996 41 H 6.572545 4.511692 2.587931 2.244650 3.715165 42 H 8.874291 4.501552 2.594513 5.984735 6.037918 43 H 7.356544 2.554679 4.505875 5.763235 5.390866 44 H 4.133840 2.331839 6.137823 3.359710 2.076119 45 H 3.536076 3.864926 6.737815 2.713843 2.043652 46 H 4.210921 4.653894 5.519033 2.609269 5.163143 47 H 3.469677 4.388380 6.610958 3.934996 5.954094 48 H 4.613233 3.479327 4.914861 3.342464 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418046 0.000000 9 N 9.114846 11.203533 7.625497 0.000000 10 C 1.319911 1.359459 5.741820 9.892478 0.000000 11 C 2.203864 1.320521 5.641914 11.270471 2.087289 12 C 2.435438 3.601307 3.344725 9.965387 3.472420 13 C 3.303313 4.372493 2.957974 9.973675 4.272764 14 C 4.627374 5.866906 2.475137 10.038999 5.723436 15 C 5.746362 6.874846 3.182903 10.375890 6.757500 16 C 4.744596 6.429255 1.302478 8.885834 6.003431 17 C 6.063106 8.059985 2.305037 7.760481 7.381432 18 C 5.260520 7.368923 1.379567 6.862786 6.565671 19 C 8.190550 10.336664 6.483220 1.159634 9.053838 20 C 5.623833 7.852331 2.463277 5.388114 6.850043 21 C 6.506154 8.760144 3.726224 4.831172 7.694544 22 C 7.214873 9.469862 4.871030 3.508440 8.295373 23 C 7.143182 9.352999 5.080212 2.595389 8.126984 24 C 6.345986 8.504658 4.247559 3.510250 7.326844 25 C 5.535513 7.715262 2.868342 4.833079 6.648032 26 C 4.006503 4.281188 4.423667 11.317540 4.601630 27 C 4.350217 4.329993 5.192401 11.495537 4.677932 28 C 5.415374 4.865893 6.543589 12.811311 5.495213 29 C 6.108853 5.333380 7.212181 13.893678 6.176469 30 C 5.870063 5.289932 6.683890 13.756037 6.118650 31 C 4.887229 4.783466 5.352543 12.532888 5.380520 32 H 2.098875 2.150930 6.372603 9.604284 1.080692 33 H 3.231962 2.147882 6.119676 12.209829 3.147005 34 H 3.242374 4.981875 1.940932 8.135433 4.357407 35 H 5.105780 6.107530 3.316850 10.932712 6.143379 36 H 6.933306 8.957743 3.347534 7.717317 8.240864 37 H 6.868942 9.080736 4.065241 5.634843 8.084219 38 H 8.032328 10.272218 5.828228 3.489521 9.082984 39 H 6.610619 8.651908 4.887951 3.492842 7.467566 40 H 5.150352 7.212381 2.524446 5.647087 6.232776 41 H 4.139054 4.397025 4.943531 10.696278 4.476688 42 H 7.045762 6.041388 8.287062 14.896853 6.985876 43 H 6.668367 5.972402 7.441551 14.663986 6.893687 44 H 3.259712 3.972871 4.039775 10.880187 4.124337 45 H 2.514034 4.193957 2.734324 9.117750 3.749464 46 H 5.639137 6.896828 3.003286 9.652991 6.632616 47 H 6.652393 7.873255 3.486006 10.573375 7.727699 48 H 6.077914 6.861594 4.185704 11.333297 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836561 3.921454 2.559724 1.535478 0.000000 16 C 5.440342 2.967210 2.521453 1.506361 2.487618 17 C 7.216847 4.772953 4.810979 3.917132 4.685169 18 C 6.660095 4.353709 4.258093 3.669365 4.360600 19 C 10.316028 8.894108 8.894557 8.911582 9.277897 20 C 7.360504 5.317577 5.263890 4.932122 5.495775 21 C 8.329494 6.337113 6.494176 6.138177 6.787864 22 C 9.198822 7.409546 7.556975 7.334837 7.902969 23 C 9.201018 7.604554 7.592216 7.529712 7.943122 24 C 8.332458 6.780505 6.574043 6.590287 6.879190 25 C 7.369309 5.594500 5.325803 5.230661 5.568216 26 C 3.217585 2.512081 1.526223 2.538033 3.004594 27 C 3.594282 3.566211 2.532647 3.629436 3.683469 28 C 4.229626 4.701104 3.806255 4.779595 4.687580 29 C 4.541549 5.062637 4.350429 5.133935 5.129483 30 C 4.243718 4.382540 3.848958 4.427866 4.662691 31 C 3.587122 3.107757 2.563076 3.125044 3.627842 32 H 3.130627 4.458665 5.201516 6.632117 7.611729 33 H 1.080525 2.857291 3.530630 4.814850 5.834475 34 H 4.346093 2.647231 1.924677 2.497889 3.087357 35 H 4.881457 2.752516 2.166793 1.092306 2.155049 36 H 8.141563 5.731088 5.870005 4.953894 5.685172 37 H 8.568739 6.484846 6.781999 6.303492 7.067950 38 H 10.027191 8.261956 8.513440 8.264617 8.883903 39 H 8.584740 7.244489 6.919455 7.065957 7.216373 40 H 6.835260 5.128254 4.622230 4.608490 4.788859 41 H 3.891033 3.804671 2.724042 3.871312 3.833884 42 H 5.365187 6.107084 5.433259 6.185853 6.097880 43 H 4.904058 5.065640 4.698152 5.102207 5.376028 44 H 2.740759 1.090564 2.189779 2.811713 4.229969 45 H 3.310524 1.090418 2.180628 2.759271 4.195804 46 H 6.011855 4.217486 2.779039 2.168627 1.091927 47 H 6.795795 4.716811 3.511151 2.172376 1.092462 48 H 5.800213 4.242995 2.824062 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035208 2.503634 3.719976 1.400001 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792726 24 C 5.537981 4.938904 3.764605 2.454499 2.420651 25 C 4.155224 3.756302 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750798 10.267263 6.753485 27 C 4.883228 7.243198 6.559686 10.510804 7.371003 28 C 6.139044 8.536734 7.913699 11.847677 8.752715 29 C 6.585595 8.990659 8.553622 12.890554 9.543811 30 C 5.873353 8.211422 7.955669 12.701671 9.082106 31 C 4.526572 6.845383 6.597953 11.457348 7.748652 32 H 6.796873 7.995145 7.091402 8.860777 7.165878 33 H 5.699442 7.612939 7.191129 11.224675 8.043343 34 H 2.465330 4.208090 3.188217 7.078557 3.782465 35 H 2.119893 4.265965 4.328695 9.791869 5.699093 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822893 2.753922 2.728914 4.585232 2.160665 38 H 6.860235 5.078120 4.649193 2.674221 3.403877 39 H 6.179574 5.875426 4.633397 2.675619 3.403750 40 H 3.776942 4.022122 2.685671 4.594856 2.150317 41 H 4.905699 7.147534 6.289739 9.754624 6.914167 42 H 7.651006 10.058591 9.631643 13.909759 10.615942 43 H 6.516167 8.768624 8.653598 13.591657 9.855015 44 H 3.360067 5.098154 4.953637 9.792525 6.061721 45 H 2.574935 3.925582 3.505193 8.033373 4.421379 46 H 2.772039 4.808921 4.204782 8.592084 5.104838 47 H 2.697995 4.502236 4.416597 9.465949 5.610551 48 H 3.440250 5.717170 5.413433 10.251430 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008936 9.046839 9.004996 7.912170 6.708798 27 C 8.684991 9.588926 9.348330 8.143244 7.066452 28 C 10.068216 10.972504 10.709572 9.484587 8.431894 29 C 10.821545 11.825499 11.689684 10.520365 9.386269 30 C 10.294526 11.398763 11.425343 10.350089 9.126750 31 C 8.937433 10.065868 10.152134 9.127174 7.871694 32 H 7.919837 8.351843 8.078713 7.333153 6.846626 33 H 9.042442 9.998601 10.057684 9.169794 8.123763 34 H 5.100137 5.985507 5.825317 4.715982 3.535709 35 H 6.793244 8.061652 8.386872 7.535405 6.162836 36 H 2.942324 4.261377 5.271731 5.279896 4.280027 37 H 1.084507 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246936 9.035971 8.663385 7.405603 6.430581 42 H 11.899698 12.892590 12.728952 11.540093 10.427795 43 H 11.020176 12.176574 12.286723 11.258008 10.001992 44 H 6.998801 8.151604 8.473066 7.720519 6.495908 45 H 5.339585 6.428689 6.726402 6.025623 4.851422 46 H 6.463732 7.450390 7.320606 6.160146 4.928921 47 H 6.816357 7.972988 8.115187 7.141705 5.825882 48 H 7.845056 8.947102 8.939453 7.825690 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574497 5.511331 6.296754 7.067133 7.117545 33 H 3.037145 3.513548 3.888563 3.882811 3.446253 34 H 3.197240 3.608347 4.992934 5.876643 5.635546 35 H 2.756839 4.038618 4.997268 5.053578 4.097527 36 H 7.296587 8.318241 9.606650 10.029990 9.206145 37 H 8.305453 9.122019 10.490555 11.129254 10.477961 38 H 10.017952 10.604739 11.989076 12.811821 12.339376 39 H 8.140772 8.187756 9.476514 10.605310 10.576452 40 H 5.904446 6.147490 7.491426 8.494939 8.326471 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747704 3.986254 4.920866 4.979272 4.051858 45 H 3.461146 4.469737 5.690346 6.120153 5.428715 46 H 3.332327 3.678975 4.773062 5.479258 5.251507 47 H 4.011556 4.744168 5.669400 5.993673 5.430007 48 H 2.669585 3.206072 3.958820 4.274834 3.880807 31 32 33 34 35 31 C 0.000000 32 H 6.419468 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435702 4.992941 4.912376 0.000000 35 H 2.821877 7.126041 4.730018 3.499226 0.000000 36 H 7.842616 8.806676 8.543739 5.247740 5.211172 37 H 9.099073 8.376324 9.216727 5.630113 6.805309 38 H 10.992038 9.096538 10.831980 7.005982 8.928824 39 H 9.429567 7.383535 9.447006 5.001409 8.073492 40 H 7.129128 6.497519 7.548181 2.760969 5.623673 41 H 3.366816 5.165733 4.088584 3.167174 4.521375 42 H 3.386801 7.828426 4.644960 6.929806 6.061192 43 H 2.135332 7.911395 3.972709 6.557250 4.570010 44 H 2.816148 5.159376 2.707791 3.629714 2.568562 45 H 4.111731 4.597301 3.801687 2.534809 3.068140 46 H 4.260629 7.379392 6.166115 2.657935 3.061181 47 H 4.436045 8.580407 6.760000 3.902088 2.514658 48 H 3.080709 7.836370 5.637040 3.751633 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290402 4.956415 4.301633 0.000000 40 H 4.745900 4.297045 4.956070 2.473173 0.000000 41 H 8.223258 8.795573 10.074075 7.347573 5.466939 42 H 11.093998 12.212355 13.883350 11.584456 9.516840 43 H 9.714081 11.119701 13.085294 11.536948 9.243450 44 H 5.988522 7.000859 8.948027 8.245526 6.077302 45 H 4.831405 5.443088 7.240855 6.601204 4.560219 46 H 5.819992 6.901552 8.477856 6.381173 4.040660 47 H 5.394391 7.007795 8.907641 7.552418 5.154210 48 H 6.715055 8.126553 9.938008 8.087100 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468568 5.976009 4.531986 0.000000 45 H 4.538888 7.175206 6.084289 1.772636 0.000000 46 H 3.518176 6.439749 6.086299 4.761947 4.406860 47 H 4.912599 6.913850 6.011026 4.912793 4.850450 48 H 3.563279 5.176653 4.579751 4.426503 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510974600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086442468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000013 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1111 589. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000031 0.000000970 0.000000798 2 9 0.000000480 0.000001335 0.000001013 3 9 -0.000000822 0.000000265 -0.000000312 4 8 -0.000000124 -0.000000207 -0.000000041 5 7 0.000001290 -0.000000142 0.000000196 6 7 0.000001083 -0.000000744 0.000000073 7 7 0.000001538 -0.000000663 0.000000203 8 7 0.000000118 0.000000105 -0.000000002 9 7 -0.000000030 -0.000003086 -0.000001527 10 6 0.000001161 -0.000001446 -0.000000060 11 6 0.000001324 -0.000000373 0.000000609 12 6 0.000000650 0.000000070 0.000000430 13 6 0.000000126 0.000000678 0.000000217 14 6 -0.000000548 0.000000744 0.000000250 15 6 -0.000000909 0.000001196 0.000000155 16 6 -0.000000368 0.000001001 0.000000214 17 6 0.000000147 0.000000772 0.000000106 18 6 -0.000000301 -0.000000069 0.000000191 19 6 -0.000000541 -0.000001898 -0.000001787 20 6 -0.000000121 -0.000000495 -0.000000279 21 6 0.000000155 -0.000000638 -0.000000576 22 6 0.000000788 -0.000001549 -0.000000728 23 6 -0.000000433 -0.000001674 -0.000000902 24 6 -0.000000449 -0.000001688 -0.000000795 25 6 -0.000000378 -0.000000887 -0.000000666 26 6 -0.000000461 0.000000787 0.000000397 27 6 -0.000000208 0.000000436 -0.000000363 28 6 -0.000000669 0.000000376 0.000000363 29 6 -0.000000568 0.000001108 0.000000411 30 6 0.000000034 0.000001406 0.000000558 31 6 -0.000000195 0.000001231 0.000001053 32 1 0.000001512 -0.000001650 -0.000000282 33 1 0.000001128 0.000000192 0.000000632 34 1 -0.000000255 -0.000000223 -0.000000234 35 1 -0.000000235 0.000001438 0.000000694 36 1 0.000000225 0.000000628 0.000000367 37 1 0.000000477 -0.000000397 -0.000000003 38 1 0.000000417 -0.000001448 -0.000000694 39 1 -0.000000872 -0.000001849 -0.000001411 40 1 -0.000000690 -0.000000774 -0.000000848 41 1 -0.000000630 -0.000000077 -0.000000368 42 1 -0.000000559 0.000001210 0.000000422 43 1 0.000000104 0.000001782 0.000001058 44 1 0.000000818 0.000000781 0.000000712 45 1 0.000000863 0.000000033 0.000000476 46 1 -0.000001362 0.000000688 -0.000000260 47 1 -0.000001426 0.000001403 0.000000267 48 1 -0.000001251 0.000001344 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000000857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000462 RMS 0.000000122 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 7.28D-12 DEPred=-1.47D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00043 0.00256 0.00307 0.00409 0.00633 Eigenvalues --- 0.00729 0.00830 0.01118 0.01166 0.01376 Eigenvalues --- 0.01535 0.01731 0.01809 0.01831 0.01911 Eigenvalues --- 0.01961 0.02002 0.02036 0.02084 0.02163 Eigenvalues --- 0.02168 0.02187 0.02248 0.02356 0.02387 Eigenvalues --- 0.02392 0.02451 0.02619 0.02834 0.03014 Eigenvalues --- 0.03233 0.03409 0.03683 0.04313 0.04403 Eigenvalues --- 0.04678 0.04976 0.05128 0.05354 0.05385 Eigenvalues --- 0.05573 0.05755 0.05894 0.06685 0.07034 Eigenvalues --- 0.07658 0.07983 0.08206 0.08646 0.11020 Eigenvalues --- 0.11824 0.12701 0.13123 0.13554 0.14198 Eigenvalues --- 0.14378 0.14799 0.15108 0.15321 0.15660 Eigenvalues --- 0.15718 0.15772 0.15837 0.16285 0.16529 Eigenvalues --- 0.17719 0.17849 0.18946 0.19239 0.20282 Eigenvalues --- 0.21185 0.21397 0.21553 0.21945 0.22113 Eigenvalues --- 0.22519 0.22835 0.23147 0.23220 0.23984 Eigenvalues --- 0.24632 0.24985 0.25435 0.25745 0.27109 Eigenvalues --- 0.27521 0.28070 0.28654 0.29145 0.29705 Eigenvalues --- 0.31191 0.31951 0.32645 0.33262 0.33457 Eigenvalues --- 0.33970 0.34266 0.34495 0.34541 0.35097 Eigenvalues --- 0.35191 0.35375 0.35444 0.35625 0.35739 Eigenvalues --- 0.35788 0.36035 0.36341 0.36464 0.36752 Eigenvalues --- 0.37068 0.37481 0.37911 0.38738 0.40999 Eigenvalues --- 0.41494 0.42649 0.43459 0.43527 0.44892 Eigenvalues --- 0.45516 0.46081 0.46538 0.47392 0.47503 Eigenvalues --- 0.48471 0.48612 0.49360 0.50468 0.51312 Eigenvalues --- 0.52016 0.52672 0.52980 0.54513 0.58699 Eigenvalues --- 0.62489 0.64701 1.24159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-9.07565287D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21397 0.37206 0.01216 0.40009 0.00173 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 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0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.570171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.925990 6.672894 2 9 0 -2.016736 10.808373 2.836408 3 9 0 2.401847 9.484265 -0.008816 4 8 0 1.073549 8.395187 4.459984 5 7 0 1.118791 11.162737 5.088446 6 7 0 2.141124 10.899718 5.933408 7 7 0 2.716611 12.529643 4.474702 8 7 0 -0.509360 7.358207 6.484856 9 7 0 3.786669 4.284811 11.984545 10 6 0 3.070452 11.743907 5.526151 11 6 0 1.482701 12.129611 4.227284 12 6 0 -0.105879 10.394599 5.141452 13 6 0 -0.065422 9.168566 4.188090 14 6 0 -1.363904 8.315539 4.368356 15 6 0 -1.368304 7.099389 3.430993 16 6 0 -1.496639 7.856815 5.797018 17 6 0 -2.208036 7.236967 8.038238 18 6 0 -0.889383 7.009078 7.764269 19 6 0 2.996914 4.748023 11.272877 20 6 0 0.111148 6.432786 8.681741 21 6 0 -0.107148 6.404046 10.064319 22 6 0 0.833380 5.849615 10.917479 23 6 0 2.017876 5.320591 10.392509 24 6 0 2.251795 5.352511 9.013683 25 6 0 1.302026 5.905747 8.169084 26 6 0 0.056820 9.654381 2.746426 27 6 0 1.182320 9.332440 1.990230 28 6 0 1.304656 9.809491 0.695287 29 6 0 0.340834 10.608759 0.103114 30 6 0 -0.787650 10.936436 0.846310 31 6 0 -0.908126 10.458262 2.139703 32 1 0 4.035968 11.799280 6.008445 33 1 0 0.825717 12.505566 3.456204 34 1 0 0.919314 7.960268 5.317113 35 1 0 -2.220489 8.950639 4.131626 36 1 0 -2.756226 7.023469 8.943621 37 1 0 -1.010044 6.833122 10.484830 38 1 0 0.659241 5.832704 11.987171 39 1 0 3.171004 4.943603 8.610102 40 1 0 1.477343 5.927326 7.100006 41 1 0 1.958714 8.715611 2.422272 42 1 0 0.471858 10.964772 -0.911446 43 1 0 -1.573593 11.558380 0.434846 44 1 0 -0.944857 11.045779 4.893640 45 1 0 -0.215954 10.058804 6.173023 46 1 0 -0.485706 6.482540 3.612163 47 1 0 -2.261907 6.493574 3.598129 48 1 0 -1.360924 7.421079 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896674 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652287 4.243740 4.787550 0.000000 5 N 5.466585 3.876697 5.517751 2.838369 0.000000 6 N 5.977984 5.185320 6.114042 3.095702 1.352148 7 N 7.655786 5.296353 5.429119 4.448999 2.190467 8 N 2.553428 5.242805 7.427182 2.771468 4.367526 9 N 9.349801 12.646137 13.145066 8.993066 10.098496 10 C 7.255467 5.830045 6.015718 4.042061 2.082865 11 C 6.608491 3.990772 5.078113 3.763971 1.344945 12 C 4.094826 3.022551 5.800229 2.419318 1.446603 13 C 4.035052 2.885071 4.878638 1.403317 2.487914 14 C 2.848249 2.997879 5.891218 2.440475 3.845626 15 C 3.718706 3.811897 5.633290 2.949672 5.044164 16 C 1.734157 4.212767 7.180146 2.946756 4.274537 17 C 1.718465 6.312731 9.542350 4.991411 5.931333 18 C 2.540034 6.323716 8.796567 4.085670 5.333449 19 C 8.192887 11.534233 12.250007 7.963456 9.106211 20 C 3.986615 7.605365 9.491291 4.753995 6.024910 21 C 4.705210 8.676827 10.828243 6.063601 6.993381 22 C 6.079428 9.900311 11.621304 6.945276 7.892297 23 C 6.761656 10.172931 11.210316 6.748315 7.941795 24 C 6.292603 9.281461 9.924687 5.601993 7.102810 25 C 4.975588 7.967895 8.994078 4.472911 6.095888 26 C 5.262914 2.374748 3.622078 2.357030 2.981270 27 C 6.428709 3.623307 2.346590 2.643853 3.599022 28 C 7.598584 4.076004 1.343637 4.028227 4.600616 29 C 7.839986 3.615090 2.350487 4.941568 5.075987 30 C 6.918810 2.342550 3.607344 4.793814 4.656334 31 C 5.594972 1.355356 4.064570 3.683344 3.646884 32 H 8.051875 6.904994 6.651095 4.770902 3.124341 33 H 6.774413 3.368107 4.859918 4.238421 2.133846 34 H 4.139534 4.783931 5.734631 0.973454 3.216812 35 H 2.846540 2.273825 6.228484 3.356641 4.118212 36 H 2.454835 7.222908 10.621081 6.054072 6.856506 37 H 4.433100 8.678388 11.348399 6.563549 7.238678 38 H 6.778873 10.754283 12.659948 7.962193 8.729997 39 H 7.115261 9.728500 9.772152 5.791047 7.435810 40 H 4.914252 7.362845 8.002617 3.636359 5.620005 41 H 6.572548 4.511692 2.587931 2.244651 3.715155 42 H 8.874289 4.501552 2.594514 5.984736 6.037915 43 H 7.356540 2.554679 4.505875 5.763236 5.390868 44 H 4.133836 2.331842 6.137819 3.359711 2.076119 45 H 3.536073 3.864928 6.737811 2.713843 2.043652 46 H 4.210924 4.653889 5.519041 2.609271 5.163144 47 H 3.469678 4.388373 6.610968 3.934997 5.954095 48 H 4.613232 3.479319 4.914872 3.342467 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418049 0.000000 9 N 9.114882 11.203572 7.625498 0.000000 10 C 1.319911 1.359459 5.741823 9.892519 0.000000 11 C 2.203864 1.320521 5.641918 11.270504 2.087289 12 C 2.435438 3.601308 3.344728 9.965408 3.472420 13 C 3.303311 4.372493 2.957975 9.973684 4.272762 14 C 4.627374 5.866906 2.475137 10.038999 5.723435 15 C 5.746361 6.874847 3.182900 10.375879 6.757499 16 C 4.744595 6.429255 1.302479 8.885834 6.003430 17 C 6.063105 8.059985 2.305037 7.760481 7.381431 18 C 5.260524 7.368927 1.379567 6.862786 6.565674 19 C 8.190583 10.336699 6.483221 1.159634 9.053875 20 C 5.623844 7.852342 2.463278 5.388114 6.850054 21 C 6.506168 8.760158 3.726225 4.831174 7.694558 22 C 7.214895 9.469885 4.871031 3.508441 8.295396 23 C 7.143209 9.353027 5.080212 2.595390 8.127014 24 C 6.346011 8.504683 4.247560 3.510248 7.326871 25 C 5.535529 7.715278 2.868342 4.833077 6.648048 26 C 4.006499 4.281186 4.423667 11.317548 4.601626 27 C 4.350208 4.329983 5.192402 11.495543 4.677921 28 C 5.415366 4.865884 6.543589 12.811317 5.495203 29 C 6.108848 5.333376 7.212181 13.893686 6.176464 30 C 5.870062 5.289932 6.683889 13.756046 6.118650 31 C 4.887229 4.783467 5.352542 12.532897 5.380520 32 H 2.098875 2.150930 6.372606 9.604331 1.080692 33 H 3.231962 2.147882 6.119678 12.209859 3.147005 34 H 3.242376 4.981879 1.940931 8.135438 4.357409 35 H 5.105781 6.107531 3.316850 10.932715 6.143379 36 H 6.933306 8.957742 3.347534 7.717315 8.240863 37 H 6.868952 9.080746 4.065242 5.634846 8.084229 38 H 8.032351 10.272242 5.828229 3.489525 9.083009 39 H 6.610647 8.651937 4.887951 3.492838 7.467597 40 H 5.150363 7.212392 2.524445 5.647084 6.232787 41 H 4.139042 4.397012 4.943534 10.696283 4.476673 42 H 7.045758 6.041385 8.287061 14.896860 6.985871 43 H 6.668368 5.972406 7.441550 14.663995 6.893690 44 H 3.259713 3.972872 4.039778 10.880210 4.124338 45 H 2.514034 4.193957 2.734328 9.117773 3.749463 46 H 5.639137 6.896830 3.003284 9.652978 6.632616 47 H 6.652392 7.873256 3.486001 10.573358 7.727698 48 H 6.077914 6.861595 4.185702 11.333287 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564036 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440342 2.967209 2.521452 1.506360 2.487618 17 C 7.216847 4.772952 4.810978 3.917130 4.685167 18 C 6.660098 4.353711 4.258093 3.669364 4.360597 19 C 10.316058 8.894127 8.894566 8.911583 9.277887 20 C 7.360514 5.317585 5.263893 4.932122 5.495770 21 C 8.329507 6.337123 6.494180 6.138178 6.787859 22 C 9.198841 7.409559 7.556981 7.334838 7.902963 23 C 9.201042 7.604571 7.592224 7.529713 7.943114 24 C 8.332480 6.780520 6.574049 6.590287 6.879181 25 C 7.369323 5.594510 5.325806 5.230661 5.568209 26 C 3.217583 2.512080 1.526222 2.538033 3.004596 27 C 3.594274 3.566208 2.532647 3.629439 3.683476 28 C 4.229618 4.701101 3.806255 4.779597 4.687585 29 C 4.541545 5.062635 4.350429 5.133935 5.129484 30 C 4.243719 4.382539 3.848957 4.427864 4.662690 31 C 3.587124 3.107757 2.563075 3.125043 3.627840 32 H 3.130627 4.458665 5.201514 6.632116 7.611727 33 H 1.080525 2.857291 3.530631 4.814851 5.834476 34 H 4.346096 2.647233 1.924677 2.497888 3.087355 35 H 4.881458 2.752517 2.166794 1.092306 2.155049 36 H 8.141562 5.731086 5.870004 4.953893 5.685171 37 H 8.568749 6.484853 6.782002 6.303494 7.067947 38 H 10.027212 8.261971 8.513447 8.264619 8.883897 39 H 8.584764 7.244505 6.919462 7.065957 7.216363 40 H 6.835269 5.128260 4.622231 4.608488 4.788852 41 H 3.891022 3.804666 2.724043 3.871317 3.833894 42 H 5.365185 6.107083 5.433258 6.185853 6.097881 43 H 4.904062 5.065641 4.698152 5.102204 5.376024 44 H 2.740759 1.090564 2.189779 2.811713 4.229969 45 H 3.310524 1.090418 2.180628 2.759272 4.195805 46 H 6.011856 4.217487 2.779040 2.168628 1.091927 47 H 6.795796 4.716811 3.511152 2.172376 1.092462 48 H 5.800214 4.242995 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035209 2.503635 3.719976 1.400001 22 C 5.973019 4.411914 3.775580 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792726 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155224 3.756302 2.486662 3.721089 1.399563 26 C 3.866599 6.243135 5.750798 10.267271 6.753487 27 C 4.883229 7.243198 6.559687 10.510811 7.371005 28 C 6.139044 8.536734 7.913699 11.847683 8.752717 29 C 6.585594 8.990657 8.553621 12.890562 9.543812 30 C 5.873350 8.211419 7.955668 12.701680 9.082108 31 C 4.526569 6.845380 6.597952 11.457357 7.748654 32 H 6.796872 7.995145 7.091406 8.860818 7.165890 33 H 5.699441 7.612938 7.191132 11.224702 8.043351 34 H 2.465328 4.208088 3.188216 7.078563 3.782466 35 H 2.119892 4.265963 4.328695 9.791871 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939272 37 H 4.822894 2.753923 2.728915 4.585233 2.160665 38 H 6.860236 5.078120 4.649193 2.674222 3.403876 39 H 6.179574 5.875425 4.633396 2.675617 3.403750 40 H 3.776940 4.022122 2.685671 4.594855 2.150317 41 H 4.905701 7.147536 6.289741 9.754630 6.914169 42 H 7.651005 10.058589 9.631642 13.909766 10.615943 43 H 6.516164 8.768620 8.653597 13.591666 9.855016 44 H 3.360066 5.098153 4.953639 9.792545 6.061729 45 H 2.574935 3.925581 3.505197 8.033394 4.421388 46 H 2.772040 4.808921 4.204780 8.592073 5.104833 47 H 2.697995 4.502233 4.416592 9.465934 5.610543 48 H 3.440248 5.717167 5.413430 10.251422 6.539516 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046845 9.005002 7.912175 6.708801 27 C 8.684994 9.588931 9.348336 8.143249 7.066455 28 C 10.068218 10.972508 10.709577 9.484591 8.431896 29 C 10.821548 11.825504 11.689690 10.520369 9.386271 30 C 10.294529 11.398769 11.425350 10.350094 9.126752 31 C 8.937436 10.065874 10.152141 9.127180 7.871696 32 H 7.919853 8.351869 8.078746 7.333183 6.846644 33 H 9.042453 9.998618 10.057706 9.169813 8.123775 34 H 5.100138 5.985511 5.825322 4.715987 3.535712 35 H 6.793246 8.061654 8.386874 7.535406 6.162836 36 H 2.942323 4.261375 5.271729 5.279895 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663391 7.405609 6.430585 42 H 11.899701 12.892595 12.728958 11.540098 10.427796 43 H 11.020180 12.176580 12.286730 11.258013 10.001994 44 H 6.998811 8.151619 8.473083 7.720534 6.495917 45 H 5.339596 6.428705 6.726421 6.025640 4.851434 46 H 6.463728 7.450384 7.320597 6.160137 4.928914 47 H 6.816349 7.972977 8.115174 7.141692 5.825872 48 H 7.845052 8.947097 8.939447 7.825683 6.543546 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574493 5.511320 6.296743 7.067128 7.117544 33 H 3.037143 3.513541 3.888556 3.882809 3.446254 34 H 3.197241 3.608348 4.992935 5.876643 5.635547 35 H 2.756841 4.038621 4.997270 5.053578 4.097526 36 H 7.296585 8.318241 9.606649 10.029988 9.206142 37 H 8.305456 9.122022 10.490556 11.129256 10.477964 38 H 10.017959 10.604744 11.989081 12.811827 12.339383 39 H 8.140778 8.187762 9.476520 10.605315 10.576458 40 H 5.904446 6.147491 7.491426 8.494938 8.326470 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920862 4.979270 4.051857 45 H 3.461145 4.469734 5.690343 6.120152 5.428715 46 H 3.332328 3.678982 4.773067 5.479259 5.251505 47 H 4.011558 4.744176 5.669407 5.993675 5.430006 48 H 2.669588 3.206082 3.958828 4.274836 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435702 4.992943 4.912380 0.000000 35 H 2.821876 7.126041 4.730018 3.499226 0.000000 36 H 7.842613 8.806676 8.543738 5.247738 5.211170 37 H 9.099076 8.376335 9.216736 5.630114 6.805311 38 H 10.992045 9.096565 10.831999 7.005986 8.928827 39 H 9.429572 7.383569 9.447027 5.001415 8.073493 40 H 7.129127 6.497531 7.548189 2.760970 5.623671 41 H 3.366816 5.165717 4.088576 3.167175 4.521380 42 H 3.386801 7.828421 4.644958 6.929806 6.061192 43 H 2.135332 7.911397 3.972714 6.557250 4.570008 44 H 2.816148 5.159377 2.707791 3.629716 2.568562 45 H 4.111731 4.597301 3.801687 2.534811 3.068142 46 H 4.260627 7.379392 6.166116 2.657935 3.061181 47 H 4.436044 8.580406 6.760001 3.902086 2.514658 48 H 3.080707 7.836369 5.637041 3.751633 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336817 0.000000 38 H 4.727212 2.458531 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745899 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795575 10.074079 7.347580 5.466941 42 H 11.093996 12.212358 13.883356 11.584461 9.516840 43 H 9.714077 11.119705 13.085302 11.536953 9.243449 44 H 5.988521 7.000867 8.948043 8.245541 6.077307 45 H 4.831404 5.443096 7.240871 6.601221 4.560227 46 H 5.819992 6.901550 8.477850 6.381163 4.040652 47 H 5.394388 7.007789 8.907631 7.552404 5.154200 48 H 6.715053 8.126550 9.938003 8.087093 5.700687 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976007 4.531987 0.000000 45 H 4.538885 7.175205 6.084290 1.772636 0.000000 46 H 3.518186 6.439750 6.086296 4.761948 4.406862 47 H 4.912610 6.913852 6.011023 4.912793 4.850451 48 H 3.563291 5.176655 4.579747 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509106295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084574126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000009 0.000005 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000107 0.000001152 0.000000775 2 9 0.000000329 0.000001550 0.000001123 3 9 -0.000001016 0.000000221 -0.000000275 4 8 -0.000000344 -0.000000071 -0.000000305 5 7 0.000000872 -0.000000428 0.000000442 6 7 0.000001073 -0.000000916 -0.000000020 7 7 0.000001457 -0.000000969 0.000000188 8 7 -0.000000152 0.000000229 0.000000058 9 7 -0.000000279 -0.000002685 -0.000001642 10 6 0.000001376 -0.000000996 -0.000000089 11 6 0.000001368 -0.000000166 0.000000594 12 6 0.000000843 0.000000413 0.000000476 13 6 0.000000049 0.000000304 0.000000281 14 6 -0.000000280 0.000001128 0.000000348 15 6 -0.000001174 0.000001141 0.000000035 16 6 -0.000000306 0.000000596 0.000000298 17 6 0.000000176 0.000000477 0.000000370 18 6 -0.000000205 0.000000005 0.000000145 19 6 -0.000000065 -0.000002352 -0.000001416 20 6 -0.000000128 -0.000000526 -0.000000416 21 6 0.000000202 -0.000000746 -0.000000444 22 6 0.000000124 -0.000001325 -0.000000683 23 6 -0.000000121 -0.000001693 -0.000001003 24 6 -0.000000490 -0.000001436 -0.000001158 25 6 -0.000000530 -0.000000940 -0.000000740 26 6 -0.000000144 0.000000628 0.000000321 27 6 -0.000000512 0.000000209 -0.000000054 28 6 -0.000000482 0.000000536 -0.000000068 29 6 -0.000000397 0.000001088 0.000000380 30 6 -0.000000064 0.000001441 0.000000692 31 6 -0.000000068 0.000001128 0.000000749 32 1 0.000001518 -0.000001706 -0.000000248 33 1 0.000001151 0.000000244 0.000000644 34 1 -0.000000297 -0.000000167 -0.000000235 35 1 -0.000000121 0.000001419 0.000000651 36 1 0.000000140 0.000000594 0.000000405 37 1 0.000000512 -0.000000457 0.000000020 38 1 0.000000452 -0.000001423 -0.000000590 39 1 -0.000000754 -0.000001870 -0.000001421 40 1 -0.000000695 -0.000000874 -0.000000799 41 1 -0.000000700 -0.000000119 -0.000000367 42 1 -0.000000497 0.000001224 0.000000475 43 1 0.000000093 0.000001892 0.000001098 44 1 0.000000929 0.000000689 0.000000794 45 1 0.000000828 0.000000045 0.000000397 46 1 -0.000001256 0.000000704 -0.000000179 47 1 -0.000001313 0.000001481 0.000000245 48 1 -0.000001208 0.000001327 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000324 RMS 0.000000078 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= -3.77D-11 DEPred=-1.57D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00252 0.00373 0.00446 0.00658 Eigenvalues --- 0.00806 0.00857 0.01115 0.01182 0.01247 Eigenvalues --- 0.01487 0.01703 0.01753 0.01898 0.01939 Eigenvalues --- 0.02006 0.02038 0.02057 0.02120 0.02156 Eigenvalues --- 0.02166 0.02191 0.02286 0.02299 0.02382 Eigenvalues --- 0.02417 0.02557 0.02660 0.02969 0.03020 Eigenvalues --- 0.03299 0.03551 0.04044 0.04422 0.04548 Eigenvalues --- 0.04891 0.05108 0.05293 0.05382 0.05500 Eigenvalues --- 0.05646 0.05835 0.05884 0.06377 0.06614 Eigenvalues --- 0.08242 0.08429 0.08758 0.10111 0.11090 Eigenvalues --- 0.12203 0.13094 0.13400 0.13911 0.14013 Eigenvalues --- 0.14569 0.14814 0.15296 0.15468 0.15576 Eigenvalues --- 0.15760 0.15850 0.15870 0.16095 0.16597 Eigenvalues --- 0.17853 0.18209 0.18800 0.19927 0.20620 Eigenvalues --- 0.20991 0.21337 0.21794 0.22215 0.22478 Eigenvalues --- 0.22779 0.23071 0.23314 0.23380 0.24233 Eigenvalues --- 0.24674 0.25440 0.25700 0.26411 0.26737 Eigenvalues --- 0.27702 0.28782 0.28938 0.29799 0.30508 Eigenvalues --- 0.31041 0.31535 0.32692 0.33637 0.33728 Eigenvalues --- 0.34227 0.34638 0.34760 0.35110 0.35219 Eigenvalues --- 0.35306 0.35412 0.35539 0.35727 0.35797 Eigenvalues --- 0.36019 0.36088 0.36565 0.36772 0.36990 Eigenvalues --- 0.37585 0.37593 0.38326 0.39575 0.40879 Eigenvalues --- 0.41510 0.42596 0.43514 0.44415 0.45078 Eigenvalues --- 0.45701 0.46184 0.47095 0.47688 0.48559 Eigenvalues --- 0.48749 0.49720 0.50462 0.50835 0.51798 Eigenvalues --- 0.52564 0.53358 0.54873 0.55830 0.59143 Eigenvalues --- 0.62879 0.67299 1.25388 Eigenvalue 1 is 1.65D-08 Eigenvector: D61 D62 D60 D58 D55 1 0.25092 0.22855 0.22537 0.22034 0.20781 D59 D57 D56 D54 D7 1 0.19797 0.19479 0.18544 0.18226 -0.17148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-3.93725493D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25410 0.26161 0.16647 0.00105 0.31678 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.976289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925980 6.672890 2 9 0 -2.016733 10.808377 2.836412 3 9 0 2.401844 9.484264 -0.008818 4 8 0 1.073549 8.395184 4.459982 5 7 0 1.118793 11.162733 5.088448 6 7 0 2.141126 10.899711 5.933408 7 7 0 2.716615 12.529638 4.474705 8 7 0 -0.509361 7.358207 6.484855 9 7 0 3.786673 4.284828 11.984550 10 6 0 3.070456 11.743899 5.526151 11 6 0 1.482703 12.129609 4.227288 12 6 0 -0.105877 10.394597 5.141454 13 6 0 -0.065422 9.168565 4.188090 14 6 0 -1.363905 8.315539 4.368355 15 6 0 -1.368307 7.099390 3.430989 16 6 0 -1.496640 7.856812 5.797016 17 6 0 -2.208039 7.236958 8.038234 18 6 0 -0.889385 7.009074 7.764267 19 6 0 2.996917 4.748036 11.272879 20 6 0 0.111147 6.432785 8.681739 21 6 0 -0.107148 6.404049 10.064318 22 6 0 0.833380 5.849621 10.917479 23 6 0 2.017878 5.320598 10.392510 24 6 0 2.251796 5.352514 9.013684 25 6 0 1.302025 5.905746 8.169083 26 6 0 0.056820 9.654382 2.746427 27 6 0 1.182319 9.332439 1.990229 28 6 0 1.304654 9.809491 0.695286 29 6 0 0.340833 10.608762 0.103115 30 6 0 -0.787649 10.936441 0.846313 31 6 0 -0.908125 10.458265 2.139706 32 1 0 4.035972 11.799269 6.008444 33 1 0 0.825719 12.505566 3.456209 34 1 0 0.919315 7.960267 5.317113 35 1 0 -2.220490 8.950641 4.131626 36 1 0 -2.756231 7.023455 8.943615 37 1 0 -1.010045 6.833124 10.484828 38 1 0 0.659243 5.832713 11.987171 39 1 0 3.171005 4.943606 8.610103 40 1 0 1.477343 5.927323 7.100006 41 1 0 1.958712 8.715607 2.422270 42 1 0 0.471857 10.964777 -0.911444 43 1 0 -1.573591 11.558387 0.434851 44 1 0 -0.944855 11.045778 4.893641 45 1 0 -0.215953 10.058801 6.173023 46 1 0 -0.485708 6.482541 3.612158 47 1 0 -2.261910 6.493575 3.598126 48 1 0 -1.360928 7.421082 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896676 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652289 4.243739 4.787550 0.000000 5 N 5.466591 3.876694 5.517753 2.838369 0.000000 6 N 5.977990 5.185318 6.114042 3.095700 1.352148 7 N 7.655792 5.296350 5.429121 4.448999 2.190467 8 N 2.553428 5.242803 7.427182 2.771468 4.367523 9 N 9.349801 12.646132 13.145066 8.993063 10.098484 10 C 7.255473 5.830042 6.015719 4.042059 2.082865 11 C 6.608497 3.990770 5.078116 3.763972 1.344945 12 C 4.094831 3.022549 5.800230 2.419318 1.446603 13 C 4.035054 2.885071 4.878638 1.403317 2.487914 14 C 2.848249 2.997878 5.891216 2.440476 3.845625 15 C 3.718702 3.811897 5.633288 2.949672 5.044163 16 C 1.734157 4.212767 7.180146 2.946757 4.274537 17 C 1.718465 6.312732 9.542351 4.991412 5.931337 18 C 2.540034 6.323715 8.796568 4.085671 5.333448 19 C 8.192887 11.534227 12.250006 7.963454 9.106200 20 C 3.986614 7.605362 9.491291 4.753994 6.024907 21 C 4.705210 8.676822 10.828242 6.063600 6.993374 22 C 6.079428 9.900305 11.621302 6.945274 7.892288 23 C 6.761656 10.172926 11.210316 6.748313 7.941786 24 C 6.292602 9.281458 9.924687 5.601991 7.102803 25 C 4.975587 7.967894 8.994079 4.472911 6.095883 26 C 5.262916 2.374748 3.622078 2.357029 2.981270 27 C 6.428710 3.623307 2.346590 2.643852 3.599024 28 C 7.598584 4.076004 1.343637 4.028227 4.600617 29 C 7.839987 3.615090 2.350487 4.941567 5.075987 30 C 6.918811 2.342550 3.607344 4.793813 4.656333 31 C 5.594974 1.355356 4.064570 3.683343 3.646883 32 H 8.051881 6.904991 6.651095 4.770899 3.124341 33 H 6.774418 3.368106 4.859923 4.238422 2.133846 34 H 4.139536 4.783930 5.734631 0.973454 3.216810 35 H 2.846542 2.273825 6.228483 3.356641 4.118211 36 H 2.454835 7.222909 10.621082 6.054074 6.856511 37 H 4.433100 8.678383 11.348398 6.563548 7.238672 38 H 6.778873 10.754277 12.659946 7.962191 8.729987 39 H 7.115260 9.728498 9.772154 5.791046 7.435803 40 H 4.914252 7.362845 8.002619 3.636360 5.620004 41 H 6.572548 4.511692 2.587931 2.244651 3.715158 42 H 8.874289 4.501552 2.594514 5.984736 6.037915 43 H 7.356541 2.554679 4.505875 5.763235 5.390866 44 H 4.133843 2.331839 6.137819 3.359711 2.076119 45 H 3.536079 3.864926 6.737812 2.713843 2.043653 46 H 4.210921 4.653888 5.519037 2.609270 5.163143 47 H 3.469672 4.388375 6.610966 3.934996 5.954095 48 H 4.613229 3.479320 4.914870 3.342468 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418046 0.000000 9 N 9.114868 11.203557 7.625497 0.000000 10 C 1.319911 1.359459 5.741820 9.892504 0.000000 11 C 2.203864 1.320521 5.641915 11.270492 2.087289 12 C 2.435438 3.601308 3.344725 9.965400 3.472420 13 C 3.303310 4.372492 2.957974 9.973681 4.272761 14 C 4.627373 5.866906 2.475137 10.038999 5.723434 15 C 5.746360 6.874846 3.182903 10.375884 6.757498 16 C 4.744595 6.429255 1.302479 8.885834 6.003431 17 C 6.063110 8.059989 2.305037 7.760480 7.381436 18 C 5.260523 7.368927 1.379567 6.862786 6.565674 19 C 8.190570 10.336686 6.483221 1.159634 9.053861 20 C 5.623839 7.852338 2.463277 5.388114 6.850049 21 C 6.506161 8.760151 3.726224 4.831173 7.694552 22 C 7.214885 9.469875 4.871030 3.508441 8.295386 23 C 7.143199 9.353016 5.080212 2.595390 8.127002 24 C 6.346002 8.504675 4.247560 3.510249 7.326861 25 C 5.535523 7.715273 2.868342 4.833077 6.648042 26 C 4.006498 4.281186 4.423667 11.317545 4.601625 27 C 4.350208 4.329984 5.192401 11.495541 4.677921 28 C 5.415365 4.865885 6.543589 12.811315 5.495202 29 C 6.108847 5.333375 7.212180 13.893684 6.176463 30 C 5.870060 5.289931 6.683888 13.756042 6.118647 31 C 4.887227 4.783466 5.352541 12.532893 5.380518 32 H 2.098875 2.150930 6.372602 9.604313 1.080692 33 H 3.231962 2.147882 6.119677 12.209848 3.147005 34 H 3.242371 4.981876 1.940931 8.135436 4.357404 35 H 5.105780 6.107530 3.316850 10.932713 6.143378 36 H 6.933312 8.957748 3.347534 7.717315 8.240869 37 H 6.868947 9.080740 4.065240 5.634845 8.084224 38 H 8.032341 10.272231 5.828228 3.489524 9.082998 39 H 6.610638 8.651929 4.887951 3.492839 7.467587 40 H 5.150360 7.212390 2.524447 5.647085 6.232783 41 H 4.139043 4.397015 4.943533 10.696282 4.476674 42 H 7.045757 6.041384 8.287061 14.896858 6.985870 43 H 6.668366 5.972404 7.441549 14.663991 6.893687 44 H 3.259713 3.972872 4.039776 10.880201 4.124338 45 H 2.514034 4.193957 2.734325 9.117764 3.749464 46 H 5.639135 6.896828 3.003288 9.652985 6.632613 47 H 6.652391 7.873255 3.486004 10.573364 7.727697 48 H 6.077913 6.861595 4.185704 11.333293 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440343 2.967210 2.521453 1.506360 2.487618 17 C 7.216850 4.772956 4.810980 3.917130 4.685166 18 C 6.660098 4.353711 4.258093 3.669365 4.360598 19 C 10.316047 8.894119 8.894562 8.911582 9.277892 20 C 7.360510 5.317581 5.263891 4.932122 5.495773 21 C 8.329501 6.337118 6.494178 6.138177 6.787862 22 C 9.198833 7.409553 7.556977 7.334837 7.902966 23 C 9.201033 7.604564 7.592221 7.529713 7.943118 24 C 8.332473 6.780515 6.574047 6.590288 6.879186 25 C 7.369319 5.594507 5.325805 5.230662 5.568213 26 C 3.217584 2.512080 1.526222 2.538033 3.004595 27 C 3.594277 3.566209 2.532647 3.629438 3.683474 28 C 4.229620 4.701101 3.806255 4.779596 4.687583 29 C 4.541546 5.062635 4.350429 5.133934 5.129483 30 C 4.243718 4.382538 3.848957 4.427864 4.662689 31 C 3.587123 3.107756 2.563075 3.125042 3.627840 32 H 3.130627 4.458665 5.201512 6.632115 7.611726 33 H 1.080525 2.857291 3.530632 4.814851 5.834477 34 H 4.346094 2.647231 1.924677 2.497890 3.087359 35 H 4.881457 2.752516 2.166794 1.092306 2.155049 36 H 8.141567 5.731091 5.870006 4.953893 5.685169 37 H 8.568743 6.484848 6.781999 6.303492 7.067948 38 H 10.027201 8.261963 8.513443 8.264618 8.883900 39 H 8.584758 7.244500 6.919461 7.065958 7.216368 40 H 6.835268 5.128260 4.622232 4.608490 4.788856 41 H 3.891026 3.804668 2.724043 3.871316 3.833891 42 H 5.365185 6.107083 5.433258 6.185852 6.097880 43 H 4.904060 5.065639 4.698151 5.102204 5.376024 44 H 2.740758 1.090564 2.189779 2.811713 4.229969 45 H 3.310524 1.090418 2.180628 2.759272 4.195805 46 H 6.011855 4.217487 2.779039 2.168627 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800215 4.242995 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155224 3.756301 2.486662 3.721089 1.399563 26 C 3.866599 6.243136 5.750798 10.267268 6.753486 27 C 4.883229 7.243199 6.559686 10.510809 7.371004 28 C 6.139044 8.536734 7.913699 11.847682 8.752716 29 C 6.585594 8.990658 8.553621 12.890559 9.543811 30 C 5.873350 8.211419 7.955667 12.701676 9.082106 31 C 4.526569 6.845380 6.597951 11.457353 7.748652 32 H 6.796872 7.995150 7.091406 8.860802 7.165886 33 H 5.699442 7.612941 7.191131 11.224692 8.043348 34 H 2.465329 4.208090 3.188217 7.078560 3.782466 35 H 2.119892 4.265964 4.328695 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179574 5.875424 4.633396 2.675618 3.403750 40 H 3.776941 4.022121 2.685671 4.594856 2.150317 41 H 4.905701 7.147536 6.289741 9.754629 6.914169 42 H 7.651004 10.058589 9.631642 13.909764 10.615942 43 H 6.516164 8.768621 8.653596 13.591662 9.855014 44 H 3.360067 5.098157 4.953639 9.792537 6.061726 45 H 2.574936 3.925585 3.505196 8.033386 4.421384 46 H 2.772041 4.808920 4.204782 8.592079 5.104837 47 H 2.697994 4.502230 4.416593 9.465939 5.610545 48 H 3.440249 5.717166 5.413431 10.251427 6.539518 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046841 9.005000 7.912174 6.708801 27 C 8.684992 9.588929 9.348334 8.143248 7.066455 28 C 10.068216 10.972506 10.709576 9.484591 8.431896 29 C 10.821546 11.825502 11.689688 10.520369 9.386271 30 C 10.294526 11.398765 11.425347 10.350092 9.126751 31 C 8.937433 10.065870 10.152138 9.127178 7.871695 32 H 7.919846 8.351858 8.078733 7.333172 6.846637 33 H 9.042447 9.998610 10.057698 9.169808 8.123772 34 H 5.100137 5.985509 5.825320 4.715986 3.535712 35 H 6.793244 8.061653 8.386873 7.535406 6.162836 36 H 2.942325 4.261377 5.271729 5.279894 4.280025 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035974 8.663390 7.405609 6.430585 42 H 11.899699 12.892592 12.728956 11.540097 10.427797 43 H 11.020176 12.176576 12.286726 11.258011 10.001993 44 H 6.998806 8.151612 8.473076 7.720529 6.495915 45 H 5.339590 6.428697 6.726413 6.025634 4.851430 46 H 6.463732 7.450389 7.320603 6.160144 4.928919 47 H 6.816351 7.972981 8.115178 7.141696 5.825876 48 H 7.845054 8.947100 8.939451 7.825688 6.543550 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574491 5.511319 6.296742 7.067126 7.117541 33 H 3.037145 3.513545 3.888560 3.882811 3.446255 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756840 4.038620 4.997269 5.053577 4.097525 36 H 7.296586 8.318242 9.606649 10.029989 9.206143 37 H 8.305453 9.122019 10.490554 11.129253 10.477960 38 H 10.017955 10.604741 11.989078 12.811823 12.339378 39 H 8.140777 8.187762 9.476520 10.605315 10.576457 40 H 5.904448 6.147493 7.491428 8.494940 8.326471 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920862 4.979269 4.051856 45 H 3.461145 4.469735 5.690343 6.120151 5.428714 46 H 3.332326 3.678978 4.773064 5.479257 5.251503 47 H 4.011558 4.744174 5.669405 5.993675 5.430007 48 H 2.669588 3.206081 3.958827 4.274836 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419465 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992938 4.912379 0.000000 35 H 2.821875 7.126040 4.730018 3.499227 0.000000 36 H 7.842614 8.806682 8.543742 5.247740 5.211171 37 H 9.099072 8.376330 9.216730 5.630112 6.805309 38 H 10.992040 9.096553 10.831989 7.005983 8.928825 39 H 9.429571 7.383557 9.447022 5.001414 8.073493 40 H 7.129128 6.497527 7.548189 2.760972 5.623673 41 H 3.366816 5.165717 4.088581 3.167176 4.521378 42 H 3.386801 7.828419 4.644960 6.929806 6.061191 43 H 2.135332 7.911394 3.972712 6.557250 4.570007 44 H 2.816147 5.159377 2.707790 3.629715 2.568561 45 H 4.111730 4.597302 3.801687 2.534809 3.068141 46 H 4.260626 7.379389 6.166117 2.657938 3.061181 47 H 4.436044 8.580404 6.760002 3.902088 2.514659 48 H 3.080707 7.836368 5.637043 3.751636 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290399 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223260 8.795573 10.074078 7.347580 5.466943 42 H 11.093997 12.212355 13.883352 11.584462 9.516841 43 H 9.714078 11.119700 13.085297 11.536952 9.243450 44 H 5.988526 7.000862 8.948035 8.245537 6.077307 45 H 4.831409 5.443090 7.240863 6.601216 4.560225 46 H 5.819991 6.901553 8.477855 6.381169 4.040658 47 H 5.394384 7.007791 8.907634 7.552409 5.154203 48 H 6.715051 8.126551 9.938006 8.087098 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976006 4.531985 0.000000 45 H 4.538886 7.175204 6.084288 1.772636 0.000000 46 H 3.518182 6.439747 6.086295 4.761947 4.406861 47 H 4.912607 6.913852 6.011024 4.912793 4.850450 48 H 3.563290 5.176654 4.579747 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5510901202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086369033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000009 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2365 1278. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 2 cycles NFock= 2 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 0.000000053 0.000001180 0.000000735 2 9 0.000000292 0.000001525 0.000001048 3 9 -0.000000963 0.000000252 -0.000000258 4 8 -0.000000358 -0.000000052 -0.000000203 5 7 0.000001061 -0.000000349 0.000000380 6 7 0.000001077 -0.000000838 0.000000044 7 7 0.000001415 -0.000000890 0.000000149 8 7 -0.000000242 0.000000101 0.000000051 9 7 -0.000000252 -0.000002786 -0.000001735 10 6 0.000001320 -0.000001091 0.000000023 11 6 0.000001300 -0.000000252 0.000000480 12 6 0.000000823 0.000000324 0.000000471 13 6 0.000000051 0.000000358 0.000000245 14 6 -0.000000349 0.000001022 0.000000357 15 6 -0.000001102 0.000001105 0.000000075 16 6 -0.000000270 0.000000690 0.000000295 17 6 0.000000172 0.000000605 0.000000393 18 6 -0.000000114 -0.000000004 0.000000024 19 6 -0.000000038 -0.000002406 -0.000001231 20 6 -0.000000120 -0.000000509 -0.000000369 21 6 0.000000202 -0.000000710 -0.000000456 22 6 0.000000061 -0.000001309 -0.000000615 23 6 -0.000000189 -0.000001678 -0.000001069 24 6 -0.000000478 -0.000001462 -0.000001259 25 6 -0.000000505 -0.000000918 -0.000000729 26 6 -0.000000227 0.000000640 0.000000279 27 6 -0.000000471 0.000000330 -0.000000080 28 6 -0.000000533 0.000000561 -0.000000064 29 6 -0.000000435 0.000001062 0.000000425 30 6 -0.000000069 0.000001387 0.000000642 31 6 -0.000000003 0.000001160 0.000000748 32 1 0.000001526 -0.000001683 -0.000000227 33 1 0.000001193 0.000000205 0.000000659 34 1 -0.000000290 -0.000000215 -0.000000249 35 1 -0.000000112 0.000001367 0.000000682 36 1 0.000000187 0.000000639 0.000000421 37 1 0.000000526 -0.000000452 0.000000003 38 1 0.000000455 -0.000001457 -0.000000588 39 1 -0.000000736 -0.000001860 -0.000001400 40 1 -0.000000699 -0.000000833 -0.000000771 41 1 -0.000000652 -0.000000076 -0.000000342 42 1 -0.000000500 0.000001206 0.000000477 43 1 0.000000065 0.000001826 0.000001075 44 1 0.000000920 0.000000655 0.000000816 45 1 0.000000825 0.000000095 0.000000430 46 1 -0.000001285 0.000000704 -0.000000198 47 1 -0.000001322 0.000001486 0.000000239 48 1 -0.000001212 0.000001349 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002786 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= -4.77D-11 DEPred=-6.98D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00041 0.00116 0.00431 0.00511 Eigenvalues --- 0.00586 0.00720 0.00840 0.00929 0.01152 Eigenvalues --- 0.01260 0.01462 0.01491 0.01582 0.01711 Eigenvalues --- 0.01795 0.01919 0.01991 0.02076 0.02092 Eigenvalues --- 0.02142 0.02158 0.02169 0.02220 0.02279 Eigenvalues --- 0.02319 0.02408 0.02465 0.02682 0.02864 Eigenvalues --- 0.03030 0.03126 0.03586 0.03996 0.04092 Eigenvalues --- 0.04174 0.04560 0.05001 0.05044 0.05306 Eigenvalues --- 0.05407 0.05593 0.06019 0.06601 0.06916 Eigenvalues --- 0.07848 0.08080 0.08818 0.09249 0.10067 Eigenvalues --- 0.11036 0.11857 0.12407 0.13048 0.13362 Eigenvalues --- 0.13795 0.13977 0.14618 0.15025 0.15347 Eigenvalues --- 0.15444 0.15774 0.15881 0.15984 0.16414 Eigenvalues --- 0.16913 0.17126 0.18287 0.18674 0.19035 Eigenvalues --- 0.19864 0.20638 0.21229 0.21468 0.21823 Eigenvalues --- 0.22250 0.22588 0.22930 0.23193 0.23521 Eigenvalues --- 0.24202 0.24727 0.24933 0.25454 0.26330 Eigenvalues --- 0.26677 0.27391 0.27969 0.28666 0.29090 Eigenvalues --- 0.29789 0.30750 0.31814 0.32307 0.33389 Eigenvalues --- 0.33671 0.33968 0.34020 0.34213 0.34508 Eigenvalues --- 0.34942 0.35144 0.35321 0.35423 0.35430 Eigenvalues --- 0.35662 0.35758 0.35858 0.35898 0.36122 Eigenvalues --- 0.36236 0.37084 0.38466 0.38989 0.39297 Eigenvalues --- 0.40030 0.41771 0.42218 0.42903 0.44377 Eigenvalues --- 0.44558 0.45110 0.45919 0.46406 0.47717 Eigenvalues --- 0.47995 0.48347 0.48871 0.49792 0.50679 Eigenvalues --- 0.51755 0.52558 0.53575 0.54096 0.57919 Eigenvalues --- 0.60484 0.64738 1.23885 Eigenvalue 1 is 6.14D-12 Eigenvector: D67 D65 D63 D68 D66 1 0.23840 0.23057 0.21000 0.19668 0.18885 D106 D17 D76 D64 D70 1 -0.18027 -0.17695 -0.17551 0.16828 0.16325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.54239339D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40178 0.11771 0.07766 0.39415 0.00870 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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3.10728 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.889262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925965 6.672894 2 9 0 -2.016736 10.808374 2.836401 3 9 0 2.401852 9.484258 -0.008810 4 8 0 1.073543 8.395187 4.459990 5 7 0 1.118784 11.162739 5.088448 6 7 0 2.141110 10.899729 5.933418 7 7 0 2.716612 12.529629 4.474692 8 7 0 -0.509362 7.358214 6.484858 9 7 0 3.786663 4.284796 11.984547 10 6 0 3.070445 11.743908 5.526155 11 6 0 1.482701 12.129600 4.227276 12 6 0 -0.105885 10.394602 5.141453 13 6 0 -0.065427 9.168565 4.188091 14 6 0 -1.363910 8.315540 4.368358 15 6 0 -1.368315 7.099392 3.430990 16 6 0 -1.496646 7.856813 5.797019 17 6 0 -2.208035 7.236958 8.038240 18 6 0 -0.889380 7.009078 7.764269 19 6 0 2.996915 4.748020 11.272878 20 6 0 0.111156 6.432792 8.681739 21 6 0 -0.107137 6.404058 10.064318 22 6 0 0.833388 5.849621 10.917477 23 6 0 2.017882 5.320591 10.392507 24 6 0 2.251800 5.352512 9.013681 25 6 0 1.302032 5.905750 8.169081 26 6 0 0.056817 9.654376 2.746425 27 6 0 1.182318 9.332432 1.990232 28 6 0 1.304661 9.809488 0.695290 29 6 0 0.340847 10.608765 0.103117 30 6 0 -0.787639 10.936443 0.846310 31 6 0 -0.908125 10.458262 2.139700 32 1 0 4.035959 11.799285 6.008454 33 1 0 0.825723 12.505545 3.456186 34 1 0 0.919308 7.960274 5.317124 35 1 0 -2.220493 8.950645 4.131630 36 1 0 -2.756225 7.023454 8.943623 37 1 0 -1.010029 6.833138 10.484831 38 1 0 0.659250 5.832711 11.987169 39 1 0 3.171007 4.943600 8.610098 40 1 0 1.477351 5.927329 7.100004 41 1 0 1.958709 8.715602 2.422276 42 1 0 0.471878 10.964784 -0.911439 43 1 0 -1.573576 11.558394 0.434845 44 1 0 -0.944863 11.045780 4.893635 45 1 0 -0.215962 10.058810 6.173023 46 1 0 -0.485719 6.482540 3.612161 47 1 0 -2.261920 6.493579 3.598125 48 1 0 -1.360934 7.421081 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896696 0.000000 3 F 8.727226 5.419634 0.000000 4 O 4.652288 4.243742 4.787552 0.000000 5 N 5.466601 3.876697 5.517753 2.838370 0.000000 6 N 5.977996 5.185321 6.114051 3.095710 1.352147 7 N 7.655802 5.296348 5.429102 4.448989 2.190466 8 N 2.553427 5.242807 7.427176 2.771460 4.367520 9 N 9.349800 12.646149 13.145064 8.993069 10.098507 10 C 7.255481 5.830044 6.015718 4.042061 2.082865 11 C 6.608509 3.990769 5.078099 3.763962 1.344944 12 C 4.094844 3.022553 5.800231 2.419319 1.446602 13 C 4.035061 2.885074 4.878638 1.403316 2.487916 14 C 2.848253 2.997882 5.891219 2.440475 3.845626 15 C 3.718700 3.811894 5.633291 2.949678 5.044167 16 C 1.734157 4.212775 7.180147 2.946755 4.274540 17 C 1.718466 6.312745 9.542349 4.991405 5.931337 18 C 2.540034 6.323723 8.796560 4.085661 5.333445 19 C 8.192887 11.534242 12.250001 7.963455 9.106216 20 C 3.986615 7.605368 9.491279 4.753982 6.024902 21 C 4.705210 8.676829 10.828230 6.063587 6.993369 22 C 6.079427 9.900315 11.621291 6.945265 7.892290 23 C 6.761656 10.172938 11.210306 6.748309 7.941795 24 C 6.292603 9.281467 9.924676 5.601987 7.102811 25 C 4.975589 7.967900 8.994066 4.472903 6.095885 26 C 5.262924 2.374749 3.622078 2.357031 2.981275 27 C 6.428716 3.623308 2.346589 2.643855 3.599028 28 C 7.598593 4.076004 1.343637 4.028229 4.600616 29 C 7.840002 3.615091 2.350486 4.941570 5.075982 30 C 6.918829 2.342551 3.607343 4.793816 4.656329 31 C 5.594989 1.355356 4.064569 3.683345 3.646884 32 H 8.051888 6.904994 6.651099 4.770904 3.124342 33 H 6.774432 3.368100 4.859893 4.238405 2.133844 34 H 4.139532 4.783933 5.734635 0.973456 3.216809 35 H 2.846549 2.273828 6.228488 3.356640 4.118207 36 H 2.454834 7.222924 10.621081 6.054068 6.856511 37 H 4.433101 8.678390 11.348386 6.563534 7.238663 38 H 6.778871 10.754287 12.659935 7.962182 8.729989 39 H 7.115261 9.728507 9.772142 5.791045 7.435814 40 H 4.914256 7.362851 8.002605 3.636352 5.620004 41 H 6.572550 4.511692 2.587931 2.244652 3.715161 42 H 8.874306 4.501552 2.594513 5.984738 6.037907 43 H 7.356564 2.554680 4.505874 5.763238 5.390859 44 H 4.133858 2.331842 6.137819 3.359711 2.076119 45 H 3.536091 3.864930 6.737813 2.713844 2.043651 46 H 4.210914 4.653887 5.519040 2.609278 5.163149 47 H 3.469668 4.388371 6.610969 3.935002 5.954097 48 H 4.613231 3.479316 4.914874 3.342474 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457737 6.418038 0.000000 9 N 9.114896 11.203580 7.625504 0.000000 10 C 1.319911 1.359459 5.741815 9.892530 0.000000 11 C 2.203862 1.320520 5.641907 11.270512 2.087289 12 C 2.435437 3.601305 3.344725 9.965420 3.472419 13 C 3.303317 4.372486 2.957970 9.973691 4.272762 14 C 4.627377 5.866900 2.475136 10.039006 5.723435 15 C 5.746371 6.874840 3.182907 10.375890 6.757503 16 C 4.744598 6.429254 1.302479 8.885840 6.003432 17 C 6.063104 8.059987 2.305036 7.760477 7.381431 18 C 5.260518 7.368919 1.379566 6.862786 6.565667 19 C 8.190589 10.336699 6.483227 1.159634 9.053877 20 C 5.623833 7.852328 2.463277 5.388115 6.850041 21 C 6.506151 8.760142 3.726223 4.831172 7.694541 22 C 7.214885 9.469874 4.871031 3.508440 8.295384 23 C 7.143209 9.353020 5.080216 2.595389 8.127010 24 C 6.346014 8.504674 4.247565 3.510251 7.326866 25 C 5.535527 7.715265 2.868346 4.833080 6.648040 26 C 4.006508 4.281179 4.423663 11.317554 4.601630 27 C 4.350221 4.329973 5.192397 11.495546 4.677926 28 C 5.415373 4.865866 6.543586 12.811318 5.495200 29 C 6.108848 5.333352 7.212180 13.893689 6.176455 30 C 5.870059 5.289913 6.683890 13.756052 6.118641 31 C 4.887231 4.783458 5.352542 12.532905 5.380519 32 H 2.098876 2.150931 6.372599 9.604342 1.080692 33 H 3.231961 2.147882 6.119667 12.209865 3.147005 34 H 3.242378 4.981867 1.940922 8.135441 4.357404 35 H 5.105776 6.107522 3.316849 10.932720 6.143374 36 H 6.933306 8.957748 3.347534 7.717308 8.240865 37 H 6.868930 9.080729 4.065238 5.634843 8.084207 38 H 8.032339 10.272232 5.828228 3.489522 9.082996 39 H 6.610656 8.651930 4.887957 3.492844 7.467597 40 H 5.150365 7.212378 2.524454 5.647087 6.232780 41 H 4.139058 4.397003 4.943526 10.696283 4.476679 42 H 7.045754 6.041356 8.287061 14.896862 6.985857 43 H 6.668361 5.972384 7.441553 14.664003 6.893677 44 H 3.259711 3.972874 4.039776 10.880223 4.124338 45 H 2.514030 4.193956 2.734327 9.117788 3.749462 46 H 5.639151 6.896823 3.003290 9.652988 6.632622 47 H 6.652400 7.873250 3.486012 10.573369 7.727702 48 H 6.077924 6.861587 4.185708 11.333297 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341551 1.553609 0.000000 14 C 4.761319 2.550059 1.564036 0.000000 15 C 5.836554 3.921457 2.559726 1.535479 0.000000 16 C 5.440342 2.967214 2.521454 1.506361 2.487620 17 C 7.216851 4.772958 4.810979 3.917132 4.685169 18 C 6.660093 4.353711 4.258090 3.669364 4.360601 19 C 10.316059 8.894135 8.894569 8.911588 9.277898 20 C 7.360503 5.317581 5.263886 4.932121 5.495776 21 C 8.329495 6.337117 6.494172 6.138176 6.787864 22 C 9.198833 7.409557 7.556976 7.334837 7.902968 23 C 9.201038 7.604575 7.592223 7.529716 7.943122 24 C 8.332474 6.780524 6.574049 6.590290 6.879191 25 C 7.369314 5.594512 5.325804 5.230663 5.568218 26 C 3.217576 2.512084 1.526224 2.538034 3.004592 27 C 3.594265 3.566212 2.532648 3.629440 3.683475 28 C 4.229603 4.701102 3.806256 4.779600 4.687587 29 C 4.541525 5.062634 4.350431 5.133941 5.129490 30 C 4.243701 4.382537 3.848959 4.427871 4.662694 31 C 3.587115 3.107758 2.563077 3.125046 3.627838 32 H 3.130627 4.458665 5.201516 6.632117 7.611734 33 H 1.080525 2.857288 3.530619 4.814841 5.834461 34 H 4.346086 2.647231 1.924677 2.497890 3.087368 35 H 4.881450 2.752512 2.166792 1.092306 2.155050 36 H 8.141569 5.731094 5.870006 4.953895 5.685172 37 H 8.568735 6.484844 6.781993 6.303491 7.067952 38 H 10.027204 8.261968 8.513441 8.264617 8.883901 39 H 8.584760 7.244512 6.919463 7.065962 7.216374 40 H 6.835259 5.128264 4.622230 4.608494 4.788864 41 H 3.891014 3.804670 2.724042 3.871316 3.833893 42 H 5.365161 6.107079 5.433260 6.185860 6.097889 43 H 4.904043 5.065637 4.698154 5.102213 5.376031 44 H 2.740761 1.090564 2.189780 2.811712 4.229967 45 H 3.310523 1.090418 2.180631 2.759274 4.195810 46 H 6.011849 4.217492 2.779041 2.168627 1.091927 47 H 6.795790 4.716814 3.511153 2.172377 1.092462 48 H 5.800206 4.242998 2.824066 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365958 0.000000 19 C 7.735742 6.614317 5.703158 0.000000 20 C 3.596452 2.537601 1.474764 4.228483 0.000000 21 C 4.717104 3.035208 2.503633 3.719975 1.400001 22 C 5.973019 4.411911 3.775578 2.453708 2.420792 23 C 6.316869 5.203211 4.267411 1.435756 2.792728 24 C 5.537985 4.938902 3.764606 2.454501 2.420651 25 C 4.155228 3.756302 2.486663 3.721091 1.399564 26 C 3.866602 6.243138 5.750795 10.267273 6.753481 27 C 4.883230 7.243198 6.559681 10.510809 7.370995 28 C 6.139047 8.536736 7.913695 11.847681 8.752707 29 C 6.585601 8.990665 8.553622 12.890561 9.543807 30 C 5.873358 8.211430 7.955671 12.701683 9.082106 31 C 4.526575 6.845388 6.597954 11.457362 7.748652 32 H 6.796875 7.995144 7.091398 8.860819 7.165876 33 H 5.699440 7.612944 7.191127 11.224702 8.043341 34 H 2.465327 4.208080 3.188204 7.078562 3.782452 35 H 2.119893 4.265968 4.328696 9.791875 5.699093 36 H 3.490292 1.079728 2.208210 6.610722 2.939274 37 H 4.822892 2.753924 2.728914 4.585231 2.160666 38 H 6.860235 5.078116 4.649191 2.674219 3.403876 39 H 6.179579 5.875424 4.633397 2.675622 3.403750 40 H 3.776948 4.022125 2.685674 4.594857 2.150318 41 H 4.905700 7.147531 6.289732 9.754626 6.914156 42 H 7.651012 10.058598 9.631643 13.909764 10.615938 43 H 6.516175 8.768635 8.653603 13.591671 9.855017 44 H 3.360071 5.098163 4.953642 9.792555 6.061729 45 H 2.574941 3.925588 3.505199 8.033405 4.421387 46 H 2.772040 4.808919 4.204781 8.592082 5.104836 47 H 2.697997 4.502237 4.416600 9.465947 5.610553 48 H 3.440252 5.717171 5.413435 10.251432 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046840 9.005001 7.912173 6.708797 27 C 8.684983 9.588922 9.348330 8.143243 7.066446 28 C 10.068208 10.972499 10.709570 9.484584 8.431888 29 C 10.821542 11.825498 11.689687 10.520365 9.386266 30 C 10.294526 11.398767 11.425350 10.350093 9.126751 31 C 8.937434 10.065873 10.152143 9.127181 7.871696 32 H 7.919833 8.351854 8.078740 7.333178 6.846636 33 H 9.042443 9.998612 10.057702 9.169806 8.123764 34 H 5.100122 5.985498 5.825316 4.715983 3.535705 35 H 6.793244 8.061653 8.386877 7.535409 6.162839 36 H 2.942325 4.261373 5.271727 5.279893 4.280026 37 H 1.084508 2.133700 3.385937 3.872476 3.401232 38 H 2.147357 1.083906 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083988 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246924 9.035963 8.663382 7.405599 6.430573 42 H 11.899694 12.892588 12.728953 11.540093 10.427791 43 H 11.020180 12.176581 12.286732 11.258015 10.001995 44 H 6.998809 8.151620 8.473089 7.720540 6.495921 45 H 5.339591 6.428705 6.726428 6.025648 4.851439 46 H 6.463731 7.450387 7.320604 6.160146 4.928921 47 H 6.816359 7.972987 8.115185 7.141705 5.825885 48 H 7.845056 8.947101 8.939454 7.825691 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824643 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381292 1.390392 0.000000 31 C 1.394798 2.379030 2.720964 2.393794 1.384208 32 H 5.574499 5.511328 6.296745 7.067121 7.117537 33 H 3.037127 3.513521 3.888528 3.882776 3.446226 34 H 3.197243 3.608352 4.992938 5.876647 5.635550 35 H 2.756841 4.038623 4.997274 5.053587 4.097535 36 H 7.296589 8.318242 9.606652 10.029997 9.206155 37 H 8.305449 9.122011 10.490546 11.129250 10.477961 38 H 10.017954 10.604735 11.989071 12.811821 12.339380 39 H 8.140777 8.187757 9.476513 10.605311 10.576458 40 H 5.904443 6.147483 7.491418 8.494934 8.326470 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747705 3.986253 4.920862 4.979267 4.051854 45 H 3.461149 4.469738 5.690344 6.120151 5.428714 46 H 3.332325 3.678979 4.773068 5.479263 5.251508 47 H 4.011555 4.744174 5.669410 5.993683 5.430012 48 H 2.669585 3.206081 3.958831 4.274844 3.880811 31 32 33 34 35 31 C 0.000000 32 H 6.419468 0.000000 33 H 2.988434 4.161549 0.000000 34 H 4.435705 4.992941 4.912365 0.000000 35 H 2.821879 7.126037 4.730007 3.499226 0.000000 36 H 7.842623 8.806676 8.543748 5.247730 5.211175 37 H 9.099073 8.376310 9.216726 5.630096 6.805309 38 H 10.992044 9.096549 10.831994 7.005973 8.928825 39 H 9.429574 7.383571 9.447020 5.001415 8.073497 40 H 7.129128 6.497525 7.548176 2.760968 5.623677 41 H 3.366816 5.165727 4.088557 3.167178 4.521379 42 H 3.386801 7.828409 4.644922 6.929810 6.061202 43 H 2.135333 7.911386 3.972686 6.557254 4.570019 44 H 2.816148 5.159378 2.707795 3.629714 2.568555 45 H 4.111733 4.597300 3.801687 2.534809 3.068136 46 H 4.260625 7.379402 6.166101 2.657950 3.061181 47 H 4.436043 8.580413 6.759987 3.902097 2.514661 48 H 3.080705 7.836377 5.637023 3.751646 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727209 2.458529 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745902 4.297046 4.956069 2.473171 0.000000 41 H 8.223255 8.795560 10.074067 7.347572 5.466929 42 H 11.094006 12.212351 13.883349 11.584456 9.516835 43 H 9.714094 11.119705 13.085302 11.536955 9.243452 44 H 5.988533 7.000862 8.948043 8.245549 6.077312 45 H 4.831412 5.443086 7.240870 6.601232 4.560235 46 H 5.819989 6.901552 8.477853 6.381172 4.040663 47 H 5.394390 7.007799 8.907639 7.552417 5.154216 48 H 6.715056 8.126555 9.938007 8.087101 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976003 4.531982 0.000000 45 H 4.538889 7.175202 6.084287 1.772636 0.000000 46 H 3.518184 6.439756 6.086301 4.761948 4.406869 47 H 4.912609 6.913863 6.011033 4.912791 4.850456 48 H 3.563292 5.176666 4.579755 4.426501 4.754076 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507487001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082954593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000008 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3652 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3665 3664. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000407 0.000001834 0.000001030 2 9 0.000000578 0.000001368 0.000000983 3 9 -0.000000457 0.000000182 -0.000000446 4 8 0.000000164 -0.000000495 0.000000114 5 7 0.000000565 -0.000000439 0.000000336 6 7 0.000002141 -0.000001172 0.000000452 7 7 0.000001991 -0.000000162 0.000000420 8 7 0.000000124 0.000000304 -0.000000389 9 7 0.000000010 -0.000002508 -0.000001401 10 6 0.000000965 -0.000001400 0.000000126 11 6 0.000001480 -0.000000117 -0.000000255 12 6 0.000000283 -0.000000673 -0.000000079 13 6 -0.000000457 0.000001005 0.000000686 14 6 -0.000001123 0.000001312 0.000000200 15 6 -0.000000924 0.000001034 0.000000447 16 6 0.000000332 0.000000221 -0.000000381 17 6 -0.000000053 -0.000000163 0.000000100 18 6 -0.000000865 0.000000586 0.000000668 19 6 -0.000000288 -0.000002953 -0.000002158 20 6 0.000000025 -0.000000503 -0.000000040 21 6 -0.000000056 -0.000001071 -0.000000600 22 6 0.000000334 -0.000001233 -0.000000115 23 6 -0.000000557 -0.000001005 -0.000000732 24 6 -0.000000114 -0.000001866 -0.000001339 25 6 -0.000000618 -0.000000757 -0.000000309 26 6 -0.000000358 0.000001077 0.000000883 27 6 -0.000000656 0.000000527 0.000000185 28 6 -0.000000579 0.000000399 0.000000023 29 6 -0.000000912 0.000001123 0.000000649 30 6 -0.000000241 0.000001302 0.000000951 31 6 0.000000264 0.000001297 0.000000784 32 1 0.000001145 -0.000001774 -0.000000476 33 1 0.000001077 0.000000368 0.000000516 34 1 -0.000000304 0.000000111 -0.000001079 35 1 -0.000000069 0.000001086 0.000000689 36 1 0.000000447 0.000000542 0.000000226 37 1 0.000000504 -0.000000481 -0.000000172 38 1 0.000000542 -0.000001410 -0.000000799 39 1 -0.000000837 -0.000001740 -0.000001294 40 1 -0.000000863 -0.000000929 -0.000001029 41 1 -0.000000518 -0.000000350 -0.000000353 42 1 -0.000000477 0.000001213 0.000000275 43 1 0.000000142 0.000001702 0.000001155 44 1 0.000000907 0.000000883 0.000000803 45 1 0.000000726 -0.000000089 0.000000260 46 1 -0.000001305 0.000000676 -0.000000271 47 1 -0.000001249 0.000001609 0.000000255 48 1 -0.000001271 0.000001527 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001250 RMS 0.000000249 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 2.24D-10 DEPred=-2.89D-12 R=-7.76D+01 Trust test=-7.76D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00178 0.00240 0.00301 0.00453 Eigenvalues --- 0.00597 0.00799 0.00836 0.00975 0.01214 Eigenvalues --- 0.01472 0.01634 0.01739 0.01792 0.01845 Eigenvalues --- 0.01900 0.01943 0.02013 0.02041 0.02113 Eigenvalues --- 0.02158 0.02168 0.02188 0.02252 0.02319 Eigenvalues --- 0.02363 0.02413 0.02609 0.02689 0.02763 Eigenvalues --- 0.03025 0.03370 0.03882 0.04158 0.04283 Eigenvalues --- 0.04510 0.04890 0.04993 0.05223 0.05273 Eigenvalues --- 0.05455 0.05720 0.05919 0.06174 0.06797 Eigenvalues --- 0.06879 0.07485 0.08460 0.08900 0.10742 Eigenvalues --- 0.10894 0.12433 0.12998 0.13200 0.13845 Eigenvalues --- 0.14012 0.14359 0.14760 0.14947 0.15404 Eigenvalues --- 0.15592 0.15695 0.15833 0.15863 0.16426 Eigenvalues --- 0.17235 0.17588 0.18201 0.18509 0.18958 Eigenvalues --- 0.19779 0.20691 0.21157 0.21733 0.21925 Eigenvalues --- 0.22387 0.22638 0.22996 0.23087 0.23231 Eigenvalues --- 0.23772 0.24348 0.24706 0.25377 0.26688 Eigenvalues --- 0.27239 0.27783 0.28561 0.29346 0.30414 Eigenvalues --- 0.30955 0.32170 0.32544 0.32860 0.33228 Eigenvalues --- 0.33613 0.34011 0.34323 0.34377 0.34574 Eigenvalues --- 0.34930 0.35166 0.35456 0.35524 0.35561 Eigenvalues --- 0.35643 0.35924 0.36030 0.36191 0.36369 Eigenvalues --- 0.36631 0.36722 0.37735 0.38513 0.39929 Eigenvalues --- 0.40552 0.42420 0.43111 0.43395 0.43814 Eigenvalues --- 0.44390 0.45131 0.45397 0.46460 0.46731 Eigenvalues --- 0.47788 0.48406 0.49386 0.49756 0.50408 Eigenvalues --- 0.51175 0.52799 0.52898 0.55260 0.58749 Eigenvalues --- 0.60119 0.63402 1.24265 Eigenvalue 1 is 1.74D-10 Eigenvector: D75 D76 D73 D74 D105 1 -0.32151 -0.28492 -0.24370 -0.20710 0.18717 D49 D53 D84 A84 D82 1 -0.18454 -0.17997 0.17879 -0.15396 0.14288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-3.23575419D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03088 0.41684 0.28526 0.13266 0.13436 Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00469 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10864 0.00000 -0.00001 0.00000 -0.00001 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00001 0.00000 0.00001 -0.02359 D106 3.10728 0.00000 0.00001 0.00000 0.00001 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00514 D112 -3.13457 0.00000 -0.00001 0.00000 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.480054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991751 7.925985 6.672893 2 9 0 -2.016732 10.808377 2.836410 3 9 0 2.401845 9.484260 -0.008818 4 8 0 1.073550 8.395189 4.459985 5 7 0 1.118791 11.162737 5.088447 6 7 0 2.141123 10.899719 5.933410 7 7 0 2.716611 12.529643 4.474703 8 7 0 -0.509361 7.358209 6.484858 9 7 0 3.786672 4.284816 11.984546 10 6 0 3.070452 11.743908 5.526153 11 6 0 1.482702 12.129611 4.227285 12 6 0 -0.105878 10.394600 5.141452 13 6 0 -0.065421 9.168567 4.188091 14 6 0 -1.363904 8.315541 4.368356 15 6 0 -1.368304 7.099391 3.430991 16 6 0 -1.496639 7.856815 5.797018 17 6 0 -2.208039 7.236962 8.038237 18 6 0 -0.889385 7.009076 7.764269 19 6 0 2.996917 4.748027 11.272877 20 6 0 0.111147 6.432785 8.681741 21 6 0 -0.107147 6.404047 10.064319 22 6 0 0.833382 5.849617 10.917479 23 6 0 2.017878 5.320593 10.392509 24 6 0 2.251795 5.352510 9.013682 25 6 0 1.302024 5.905744 8.169083 26 6 0 0.056821 9.654381 2.746426 27 6 0 1.182320 9.332437 1.990229 28 6 0 1.304655 9.809487 0.695285 29 6 0 0.340834 10.608757 0.103113 30 6 0 -0.787649 10.936436 0.846310 31 6 0 -0.908125 10.458263 2.139704 32 1 0 4.035967 11.799282 6.008448 33 1 0 0.825718 12.505565 3.456205 34 1 0 0.919315 7.960271 5.317115 35 1 0 -2.220488 8.950642 4.131626 36 1 0 -2.756231 7.023460 8.943618 37 1 0 -1.010042 6.833123 10.484831 38 1 0 0.659244 5.832707 11.987171 39 1 0 3.171002 4.943600 8.610100 40 1 0 1.477340 5.927320 7.100005 41 1 0 1.958713 8.715607 2.422270 42 1 0 0.471858 10.964770 -0.911447 43 1 0 -1.573590 11.558383 0.434847 44 1 0 -0.944856 11.045780 4.893637 45 1 0 -0.215956 10.058805 6.173022 46 1 0 -0.485705 6.482544 3.612160 47 1 0 -2.261907 6.493575 3.598130 48 1 0 -1.360928 7.421082 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896677 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652289 4.243739 4.787551 0.000000 5 N 5.466588 3.876693 5.517756 2.838368 0.000000 6 N 5.977987 5.185317 6.114048 3.095701 1.352148 7 N 7.655789 5.296348 5.429125 4.448998 2.190467 8 N 2.553427 5.242805 7.427182 2.771469 4.367525 9 N 9.349802 12.646136 13.145065 8.993064 10.098493 10 C 7.255471 5.830041 6.015725 4.042060 2.082865 11 C 6.608494 3.990768 5.078118 3.763969 1.344945 12 C 4.094830 3.022548 5.800231 2.419317 1.446602 13 C 4.035054 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997879 5.891216 2.440476 3.845625 15 C 3.718705 3.811897 5.633286 2.949674 5.044163 16 C 1.734157 4.212768 7.180146 2.946757 4.274537 17 C 1.718465 6.312734 9.542351 4.991412 5.931337 18 C 2.540033 6.323717 8.796568 4.085672 5.333451 19 C 8.192888 11.534231 12.250006 7.963455 9.106208 20 C 3.986614 7.605365 9.491291 4.753995 6.024911 21 C 4.705211 8.676826 10.828243 6.063600 6.993380 22 C 6.079429 9.900310 11.621303 6.945275 7.892295 23 C 6.761657 10.172929 11.210315 6.748313 7.941793 24 C 6.292602 9.281460 9.924686 5.601991 7.102810 25 C 4.975587 7.967895 8.994078 4.472912 6.095889 26 C 5.262916 2.374748 3.622078 2.357030 2.981272 27 C 6.428710 3.623307 2.346590 2.643853 3.599026 28 C 7.598584 4.076004 1.343637 4.028228 4.600620 29 C 7.839987 3.615091 2.350487 4.941568 5.075990 30 C 6.918812 2.342551 3.607344 4.793814 4.656335 31 C 5.594974 1.355356 4.064570 3.683343 3.646883 32 H 8.051878 6.904990 6.651103 4.770901 3.124341 33 H 6.774416 3.368103 4.859923 4.238419 2.133845 34 H 4.139535 4.783930 5.734632 0.973454 3.216811 35 H 2.846543 2.273825 6.228482 3.356641 4.118210 36 H 2.454835 7.222911 10.621082 6.054075 6.856511 37 H 4.433102 8.678388 11.348400 6.563549 7.238677 38 H 6.778874 10.754282 12.659947 7.962191 8.729994 39 H 7.115260 9.728499 9.772151 5.791046 7.435810 40 H 4.914251 7.362846 8.002618 3.636362 5.620010 41 H 6.572548 4.511692 2.587931 2.244652 3.715160 42 H 8.874289 4.501552 2.594513 5.984736 6.037917 43 H 7.356542 2.554680 4.505875 5.763236 5.390867 44 H 4.133842 2.331837 6.137819 3.359710 2.076118 45 H 3.536076 3.864924 6.737814 2.713842 2.043653 46 H 4.210924 4.653887 5.519033 2.609271 5.163142 47 H 3.469674 4.388376 6.610964 3.934997 5.954094 48 H 4.613230 3.479319 4.914870 3.342471 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418049 0.000000 9 N 9.114879 11.203568 7.625497 0.000000 10 C 1.319911 1.359459 5.741823 9.892516 0.000000 11 C 2.203863 1.320521 5.641916 11.270500 2.087289 12 C 2.435438 3.601307 3.344728 9.965407 3.472420 13 C 3.303311 4.372492 2.957975 9.973683 4.272761 14 C 4.627374 5.866905 2.475138 10.039000 5.723435 15 C 5.746362 6.874846 3.182903 10.375881 6.757499 16 C 4.744596 6.429255 1.302479 8.885835 6.003431 17 C 6.063109 8.059989 2.305037 7.760482 7.381435 18 C 5.260526 7.368929 1.379567 6.862786 6.565677 19 C 8.190580 10.336696 6.483221 1.159634 9.053872 20 C 5.623845 7.852343 2.463277 5.388114 6.850055 21 C 6.506167 8.760157 3.726224 4.831174 7.694557 22 C 7.214892 9.469882 4.871031 3.508441 8.295393 23 C 7.143207 9.353024 5.080212 2.595390 8.127011 24 C 6.346011 8.504683 4.247559 3.510249 7.326870 25 C 5.535532 7.715279 2.868341 4.833078 6.648050 26 C 4.006501 4.281186 4.423668 11.317547 4.601627 27 C 4.350213 4.329987 5.192402 11.495542 4.677926 28 C 5.415371 4.865888 6.543590 12.811316 5.495207 29 C 6.108851 5.333378 7.212181 13.893685 6.176467 30 C 5.870063 5.289932 6.683889 13.756044 6.118650 31 C 4.887228 4.783466 5.352542 12.532896 5.380519 32 H 2.098875 2.150930 6.372605 9.604327 1.080692 33 H 3.231962 2.147882 6.119677 12.209856 3.147005 34 H 3.242375 4.981877 1.940932 8.135437 4.357407 35 H 5.105779 6.107528 3.316851 10.932715 6.143377 36 H 6.933312 8.957748 3.347534 7.717318 8.240869 37 H 6.868951 9.080745 4.065241 5.634845 8.084228 38 H 8.032347 10.272239 5.828228 3.489524 9.083005 39 H 6.610649 8.651938 4.887950 3.492840 7.467599 40 H 5.150370 7.212397 2.524446 5.647085 6.232793 41 H 4.139049 4.397017 4.943534 10.696282 4.476679 42 H 7.045761 6.041387 8.287062 14.896859 6.985874 43 H 6.668368 5.972404 7.441550 14.663994 6.893688 44 H 3.259713 3.972870 4.039780 10.880210 4.124337 45 H 2.514035 4.193957 2.734327 9.117773 3.749465 46 H 5.639137 6.896827 3.003289 9.652982 6.632614 47 H 6.652391 7.873254 3.486001 10.573357 7.727698 48 H 6.077917 6.861596 4.185705 11.333291 6.940975 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553606 0.000000 14 C 4.761323 2.550057 1.564036 0.000000 15 C 5.836560 3.921453 2.559725 1.535478 0.000000 16 C 5.440342 2.967210 2.521453 1.506361 2.487618 17 C 7.216850 4.772957 4.810981 3.917132 4.685167 18 C 6.660100 4.353714 4.258095 3.669365 4.360598 19 C 10.316055 8.894126 8.894564 8.911583 9.277890 20 C 7.360514 5.317586 5.263893 4.932122 5.495772 21 C 8.329506 6.337124 6.494180 6.138179 6.787861 22 C 9.198839 7.409559 7.556980 7.334838 7.902965 23 C 9.201039 7.604570 7.592223 7.529713 7.943116 24 C 8.332478 6.780520 6.574049 6.590287 6.879183 25 C 7.369324 5.594512 5.325807 5.230661 5.568210 26 C 3.217583 2.512080 1.526222 2.538032 3.004593 27 C 3.594278 3.566210 2.532648 3.629438 3.683473 28 C 4.229622 4.701102 3.806255 4.779596 4.687581 29 C 4.541548 5.062636 4.350429 5.133933 5.129481 30 C 4.243719 4.382539 3.848957 4.427863 4.662687 31 C 3.587123 3.107756 2.563075 3.125042 3.627838 32 H 3.130626 4.458665 5.201514 6.632116 7.611728 33 H 1.080525 2.857290 3.530629 4.814849 5.834474 34 H 4.346094 2.647233 1.924677 2.497889 3.087358 35 H 4.881455 2.752515 2.166794 1.092306 2.155049 36 H 8.141567 5.731092 5.870007 4.953894 5.685170 37 H 8.568748 6.484854 6.782002 6.303495 7.067950 38 H 10.027208 8.261970 8.513446 8.264619 8.883899 39 H 8.584764 7.244506 6.919461 7.065957 7.216364 40 H 6.835273 5.128265 4.622233 4.608489 4.788852 41 H 3.891027 3.804669 2.724043 3.871316 3.833890 42 H 5.365186 6.107083 5.433258 6.185852 6.097878 43 H 4.904060 5.065639 4.698152 5.102204 5.376023 44 H 2.740757 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759270 4.195804 46 H 6.011852 4.217486 2.779039 2.168628 1.091927 47 H 6.795794 4.716810 3.511151 2.172375 1.092462 48 H 5.800214 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035210 2.503634 3.719976 1.400000 22 C 5.973020 4.411915 3.775580 2.453710 2.420792 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537981 4.938903 3.764605 2.454499 2.420651 25 C 4.155224 3.756301 2.486662 3.721089 1.399563 26 C 3.866600 6.243137 5.750799 10.267269 6.753487 27 C 4.883229 7.243200 6.559688 10.510809 7.371005 28 C 6.139044 8.536735 7.913700 11.847682 8.752717 29 C 6.585594 8.990659 8.553622 12.890560 9.543812 30 C 5.873351 8.211421 7.955669 12.701678 9.082108 31 C 4.526569 6.845382 6.597953 11.457355 7.748654 32 H 6.796873 7.995149 7.091409 8.860814 7.165892 33 H 5.699441 7.612942 7.191133 11.224699 8.043352 34 H 2.465329 4.208090 3.188218 7.078561 3.782467 35 H 2.119893 4.265966 4.328696 9.791871 5.699094 36 H 3.490292 1.079728 2.208208 6.610730 2.939274 37 H 4.822895 2.753925 2.728915 4.585233 2.160665 38 H 6.860236 5.078122 4.649193 2.674221 3.403876 39 H 6.179573 5.875424 4.633396 2.675618 3.403750 40 H 3.776940 4.022121 2.685671 4.594856 2.150317 41 H 4.905701 7.147537 6.289742 9.754629 6.914170 42 H 7.651004 10.058590 9.631643 13.909765 10.615943 43 H 6.516165 8.768623 8.653598 13.591665 9.855016 44 H 3.360069 5.098160 4.953644 9.792546 6.061732 45 H 2.574935 3.925585 3.505199 8.033394 4.421390 46 H 2.772042 4.808923 4.204784 8.592077 5.104837 47 H 2.697992 4.502230 4.416590 9.465933 5.610541 48 H 3.440249 5.717168 5.413432 10.251426 6.539518 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008939 9.046844 9.005001 7.912174 6.708801 27 C 8.684994 9.588930 9.348334 8.143248 7.066455 28 C 10.068218 10.972508 10.709576 9.484590 8.431896 29 C 10.821548 11.825503 11.689689 10.520368 9.386271 30 C 10.294529 11.398768 11.425349 10.350093 9.126752 31 C 8.937436 10.065873 10.152140 9.127178 7.871696 32 H 7.919852 8.351866 8.078743 7.333183 6.846647 33 H 9.042452 9.998616 10.057703 9.169812 8.123776 34 H 5.100138 5.985509 5.825321 4.715986 3.535713 35 H 6.793247 8.061655 8.386874 7.535406 6.162837 36 H 2.942327 4.261379 5.271732 5.279896 4.280026 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663390 7.405608 6.430585 42 H 11.899701 12.892594 12.728956 11.540096 10.427797 43 H 11.020180 12.176580 12.286729 11.258012 10.001994 44 H 6.998814 8.151620 8.473084 7.720535 6.495920 45 H 5.339596 6.428705 6.726421 6.025641 4.851436 46 H 6.463732 7.450388 7.320601 6.160140 4.928917 47 H 6.816348 7.972977 8.115173 7.141690 5.825870 48 H 7.845054 8.947100 8.939450 7.825686 6.543549 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574494 5.511325 6.296749 7.067131 7.117544 33 H 3.037144 3.513544 3.888559 3.882811 3.446254 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756840 4.038620 4.997268 5.053576 4.097525 36 H 7.296587 8.318243 9.606650 10.029989 9.206144 37 H 8.305457 9.122022 10.490557 11.129257 10.477964 38 H 10.017957 10.604742 11.989079 12.811826 12.339382 39 H 8.140777 8.187761 9.476519 10.605314 10.576457 40 H 5.904448 6.147493 7.491427 8.494940 8.326471 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162604 1.083431 44 H 2.747701 3.986251 4.920862 4.979268 4.051855 45 H 3.461145 4.469736 5.690344 6.120152 5.428714 46 H 3.332323 3.678975 4.773060 5.479253 5.251500 47 H 4.011557 4.744173 5.669404 5.993674 5.430006 48 H 2.669588 3.206081 3.958826 4.274834 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435701 4.992942 4.912378 0.000000 35 H 2.821874 7.126040 4.730015 3.499227 0.000000 36 H 7.842615 8.806682 8.543743 5.247740 5.211172 37 H 9.099076 8.376333 9.216736 5.630113 6.805313 38 H 10.992044 9.096560 10.831996 7.005984 8.928828 39 H 9.429571 7.383572 9.447027 5.001414 8.073493 40 H 7.129129 6.497539 7.548192 2.760974 5.623672 41 H 3.366816 5.165724 4.088580 3.167176 4.521378 42 H 3.386801 7.828424 4.644959 6.929807 6.061190 43 H 2.135332 7.911396 3.972711 6.557250 4.570007 44 H 2.816145 5.159376 2.707788 3.629716 2.568560 45 H 4.111730 4.597303 3.801686 2.534810 3.068138 46 H 4.260623 7.379391 6.166112 2.657937 3.061181 47 H 4.436043 8.580406 6.759999 3.902086 2.514659 48 H 3.080705 7.836373 5.637040 3.751638 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290401 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795575 10.074078 7.347579 5.466943 42 H 11.093998 12.212358 13.883354 11.584460 9.516841 43 H 9.714080 11.119706 13.085301 11.536952 9.243450 44 H 5.988529 7.000870 8.948044 8.245543 6.077312 45 H 4.831409 5.443096 7.240871 6.601223 4.560232 46 H 5.819993 6.901554 8.477854 6.381165 4.040654 47 H 5.394383 7.007789 8.907630 7.552401 5.154196 48 H 6.715052 8.126553 9.938006 8.087095 5.700690 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976006 4.531984 0.000000 45 H 4.538888 7.175205 6.084288 1.772637 0.000000 46 H 3.518179 6.439743 6.086292 4.761946 4.406861 47 H 4.912606 6.913851 6.011024 4.912792 4.850448 48 H 3.563291 5.176653 4.579745 4.426501 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507481156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082949059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000014 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 0.000001071 0.000000596 2 9 0.000000389 0.000001464 0.000000956 3 9 -0.000000941 0.000000217 -0.000000293 4 8 -0.000000253 -0.000000249 -0.000000233 5 7 0.000001187 -0.000000287 0.000000455 6 7 0.000000950 -0.000000709 0.000000057 7 7 0.000001627 -0.000001038 0.000000271 8 7 -0.000000212 0.000000172 -0.000000021 9 7 -0.000000114 -0.000002921 -0.000001523 10 6 0.000001465 -0.000001070 -0.000000017 11 6 0.000001095 -0.000000175 0.000000334 12 6 0.000000660 0.000000489 0.000000569 13 6 -0.000000079 0.000000235 0.000000220 14 6 -0.000000263 0.000000992 0.000000402 15 6 -0.000001256 0.000001101 0.000000211 16 6 -0.000000140 0.000000636 0.000000584 17 6 0.000000034 0.000000571 0.000000255 18 6 0.000000069 0.000000167 -0.000000316 19 6 -0.000000436 -0.000002091 -0.000001763 20 6 -0.000000058 -0.000000535 -0.000000359 21 6 0.000000244 -0.000000729 -0.000000248 22 6 0.000000247 -0.000001308 -0.000000698 23 6 -0.000000127 -0.000001751 -0.000001004 24 6 -0.000000529 -0.000001643 -0.000000938 25 6 -0.000000431 -0.000000973 -0.000000811 26 6 -0.000000183 0.000000734 0.000000200 27 6 -0.000000601 0.000000333 -0.000000045 28 6 -0.000000600 0.000000531 0.000000022 29 6 -0.000000355 0.000001078 0.000000449 30 6 -0.000000113 0.000001441 0.000001012 31 6 0.000000020 0.000001226 0.000000516 32 1 0.000001503 -0.000001709 -0.000000269 33 1 0.000001226 0.000000162 0.000000628 34 1 -0.000000326 -0.000000138 -0.000000275 35 1 -0.000000136 0.000001336 0.000000742 36 1 0.000000218 0.000000611 0.000000492 37 1 0.000000469 -0.000000391 -0.000000027 38 1 0.000000438 -0.000001428 -0.000000634 39 1 -0.000000767 -0.000001792 -0.000001401 40 1 -0.000000711 -0.000000778 -0.000000778 41 1 -0.000000648 -0.000000130 -0.000000318 42 1 -0.000000502 0.000001237 0.000000424 43 1 0.000000068 0.000001799 0.000001093 44 1 0.000000907 0.000000592 0.000000897 45 1 0.000000839 0.000000143 0.000000397 46 1 -0.000001271 0.000000703 -0.000000218 47 1 -0.000001283 0.000001468 0.000000168 48 1 -0.000001191 0.000001338 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002921 RMS 0.000000848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000364 RMS 0.000000087 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -1.48D-10 DEPred=-5.48D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00044 0.00117 0.00210 0.00399 Eigenvalues --- 0.00435 0.00632 0.00811 0.00872 0.01163 Eigenvalues --- 0.01229 0.01405 0.01495 0.01692 0.01784 Eigenvalues --- 0.01830 0.01874 0.01972 0.02002 0.02094 Eigenvalues --- 0.02114 0.02162 0.02178 0.02218 0.02283 Eigenvalues --- 0.02315 0.02400 0.02513 0.02621 0.02653 Eigenvalues --- 0.03100 0.03331 0.03496 0.03856 0.04166 Eigenvalues --- 0.04552 0.04619 0.04859 0.05011 0.05079 Eigenvalues --- 0.05177 0.05531 0.05902 0.06633 0.07109 Eigenvalues --- 0.07515 0.07731 0.08377 0.09918 0.10985 Eigenvalues --- 0.11468 0.12008 0.12986 0.13240 0.13401 Eigenvalues --- 0.14003 0.14066 0.14958 0.15074 0.15258 Eigenvalues --- 0.15565 0.15691 0.15820 0.16057 0.16152 Eigenvalues --- 0.17311 0.17577 0.17869 0.18367 0.19107 Eigenvalues --- 0.19730 0.20596 0.21085 0.21525 0.22045 Eigenvalues --- 0.22431 0.22721 0.22954 0.23226 0.23571 Eigenvalues --- 0.24096 0.24186 0.24547 0.24970 0.26055 Eigenvalues --- 0.26787 0.27162 0.28044 0.28406 0.29188 Eigenvalues --- 0.29903 0.31038 0.31777 0.32382 0.33163 Eigenvalues --- 0.33363 0.33781 0.34067 0.34525 0.34742 Eigenvalues --- 0.34960 0.35121 0.35348 0.35406 0.35575 Eigenvalues --- 0.35632 0.35725 0.36008 0.36091 0.36509 Eigenvalues --- 0.37019 0.37548 0.37806 0.39147 0.40155 Eigenvalues --- 0.40572 0.41013 0.41819 0.42786 0.43666 Eigenvalues --- 0.44860 0.45379 0.46235 0.46749 0.47272 Eigenvalues --- 0.48146 0.48533 0.49065 0.49701 0.50920 Eigenvalues --- 0.52190 0.52900 0.53390 0.55861 0.58224 Eigenvalues --- 0.61424 0.67385 1.23933 Eigenvalue 1 is 2.09D-11 Eigenvector: D6 D7 D5 D33 D66 1 0.25952 0.25271 0.21702 0.19335 -0.18222 D36 D68 D64 D34 D76 1 0.17783 -0.17777 -0.17744 0.16997 0.16693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-4.84403887D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18330 0.06999 0.73260 0.22834 -0.21423 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92640 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 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-3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 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=-8.960127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925972 6.672890 2 9 0 -2.016735 10.808378 2.836411 3 9 0 2.401843 9.484266 -0.008821 4 8 0 1.073552 8.395194 4.459986 5 7 0 1.118792 11.162734 5.088447 6 7 0 2.141114 10.899723 5.933425 7 7 0 2.716628 12.529622 4.474699 8 7 0 -0.509359 7.358220 6.484863 9 7 0 3.786677 4.284815 11.984545 10 6 0 3.070452 11.743901 5.526166 11 6 0 1.482718 12.129593 4.227275 12 6 0 -0.105881 10.394604 5.141447 13 6 0 -0.065422 9.168570 4.188090 14 6 0 -1.363905 8.315544 4.368357 15 6 0 -1.368308 7.099395 3.430991 16 6 0 -1.496639 7.856817 5.797019 17 6 0 -2.208043 7.236949 8.038234 18 6 0 -0.889386 7.009078 7.764273 19 6 0 2.996921 4.748030 11.272878 20 6 0 0.111147 6.432789 8.681744 21 6 0 -0.107148 6.404045 10.064322 22 6 0 0.833382 5.849613 10.917481 23 6 0 2.017880 5.320595 10.392510 24 6 0 2.251799 5.352519 9.013683 25 6 0 1.302027 5.905755 8.169085 26 6 0 0.056820 9.654382 2.746425 27 6 0 1.182319 9.332439 1.990227 28 6 0 1.304651 9.809489 0.695283 29 6 0 0.340829 10.608757 0.103111 30 6 0 -0.787653 10.936436 0.846309 31 6 0 -0.908128 10.458264 2.139704 32 1 0 4.035961 11.799279 6.008472 33 1 0 0.825745 12.505539 3.456182 34 1 0 0.919322 7.960281 5.317119 35 1 0 -2.220489 8.950647 4.131628 36 1 0 -2.756238 7.023438 8.943611 37 1 0 -1.010044 6.833116 10.484836 38 1 0 0.659243 5.832698 11.987172 39 1 0 3.171007 4.943611 8.610099 40 1 0 1.477344 5.927334 7.100008 41 1 0 1.958714 8.715611 2.422268 42 1 0 0.471852 10.964771 -0.911448 43 1 0 -1.573595 11.558383 0.434846 44 1 0 -0.944852 11.045788 4.893622 45 1 0 -0.215967 10.058812 6.173018 46 1 0 -0.485711 6.482545 3.612162 47 1 0 -2.261913 6.493583 3.598131 48 1 0 -1.360931 7.421084 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896682 0.000000 3 F 8.727223 5.419635 0.000000 4 O 4.652293 4.243739 4.787553 0.000000 5 N 5.466597 3.876694 5.517754 2.838361 0.000000 6 N 5.977988 5.185320 6.114064 3.095703 1.352148 7 N 7.655799 5.296356 5.429110 4.448979 2.190467 8 N 2.553427 5.242802 7.427186 2.771471 4.367515 9 N 9.349804 12.646138 13.145070 8.993067 10.098492 10 C 7.255474 5.830047 6.015734 4.042053 2.082865 11 C 6.608507 3.990774 5.078096 3.763949 1.344944 12 C 4.094841 3.022542 5.800229 2.419316 1.446602 13 C 4.035060 2.885070 4.878639 1.403317 2.487910 14 C 2.848251 2.997876 5.891218 2.440478 3.845621 15 C 3.718698 3.811894 5.633289 2.949678 5.044160 16 C 1.734158 4.212767 7.180148 2.946759 4.274534 17 C 1.718465 6.312738 9.542356 4.991418 5.931346 18 C 2.540033 6.323719 8.796575 4.085677 5.333450 19 C 8.192891 11.534233 12.250011 7.963458 9.106206 20 C 3.986614 7.605365 9.491296 4.753998 6.024908 21 C 4.705213 8.676829 10.828250 6.063605 6.993382 22 C 6.079432 9.900313 11.621309 6.945279 7.892297 23 C 6.761658 10.172930 11.210320 6.748316 7.941791 24 C 6.292601 9.281458 9.924687 5.601990 7.102801 25 C 4.975585 7.967892 8.994080 4.472911 6.095879 26 C 5.262920 2.374749 3.622079 2.357029 2.981271 27 C 6.428714 3.623309 2.346590 2.643854 3.599025 28 C 7.598586 4.076004 1.343638 4.028228 4.600620 29 C 7.839990 3.615091 2.350487 4.941569 5.075991 30 C 6.918815 2.342552 3.607344 4.793814 4.656338 31 C 5.594978 1.355356 4.064571 3.683343 3.646884 32 H 8.051879 6.904997 6.651123 4.770899 3.124342 33 H 6.774433 3.368109 4.859879 4.238393 2.133844 34 H 4.139543 4.783931 5.734634 0.973454 3.216798 35 H 2.846545 2.273822 6.228484 3.356643 4.118207 36 H 2.454834 7.222916 10.621087 6.054081 6.856524 37 H 4.433108 8.678394 11.348409 6.563557 7.238684 38 H 6.778878 10.754286 12.659955 7.962197 8.729999 39 H 7.115257 9.728495 9.772151 5.791043 7.435800 40 H 4.914247 7.362841 8.002618 3.636357 5.619995 41 H 6.572553 4.511694 2.587930 2.244654 3.715157 42 H 8.874292 4.501552 2.594513 5.984737 6.037919 43 H 7.356546 2.554681 4.505875 5.763236 5.390870 44 H 4.133867 2.331826 6.137806 3.359709 2.076116 45 H 3.536082 3.864913 6.737816 2.713847 2.043654 46 H 4.210913 4.653886 5.519041 2.609278 5.163141 47 H 3.469661 4.388370 6.610968 3.935002 5.954089 48 H 4.613226 3.479318 4.914873 3.342475 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457727 6.418033 0.000000 9 N 9.114874 11.203554 7.625499 0.000000 10 C 1.319911 1.359460 5.741806 9.892502 0.000000 11 C 2.203863 1.320521 5.641903 11.270492 2.087288 12 C 2.435438 3.601307 3.344725 9.965415 3.472420 13 C 3.303314 4.372484 2.957975 9.973687 4.272760 14 C 4.627372 5.866899 2.475140 10.039003 5.723431 15 C 5.746364 6.874837 3.182910 10.375886 6.757497 16 C 4.744589 6.429250 1.302479 8.885837 6.003424 17 C 6.063109 8.059997 2.305037 7.760485 7.381436 18 C 5.260518 7.368924 1.379569 6.862788 6.565667 19 C 8.190574 10.336681 6.483223 1.159634 9.053857 20 C 5.623835 7.852332 2.463277 5.388117 6.850041 21 C 6.506160 8.760153 3.726224 4.831176 7.694548 22 C 7.214886 9.469877 4.871031 3.508443 8.295383 23 C 7.143199 9.353010 5.080212 2.595391 8.126996 24 C 6.346000 8.504660 4.247559 3.510251 7.326850 25 C 5.535518 7.715258 2.868341 4.833080 6.648030 26 C 4.006510 4.281182 4.423668 11.317549 4.601632 27 C 4.350227 4.329975 5.192405 11.495545 4.677932 28 C 5.415386 4.865880 6.543591 12.811319 5.495218 29 C 6.108866 5.333378 7.212182 13.893688 6.176480 30 C 5.870075 5.289938 6.683889 13.756048 6.118663 31 C 4.887236 4.783469 5.352541 12.532898 5.380527 32 H 2.098876 2.150930 6.372589 9.604309 1.080692 33 H 3.231961 2.147882 6.119666 12.209848 3.147004 34 H 3.242364 4.981853 1.940936 8.135437 4.357389 35 H 5.105776 6.107526 3.316852 10.932718 6.143375 36 H 6.933315 8.957761 3.347534 7.717322 8.240874 37 H 6.868947 9.080749 4.065243 5.634847 8.084223 38 H 8.032344 10.272238 5.828229 3.489526 9.082998 39 H 6.610638 8.651911 4.887950 3.492842 7.467577 40 H 5.150354 7.212369 2.524445 5.647087 6.232769 41 H 4.139062 4.396998 4.943539 10.696286 4.476682 42 H 7.045776 6.041387 8.287063 14.896862 6.985888 43 H 6.668377 5.972414 7.441550 14.663998 6.893701 44 H 3.259710 3.972869 4.039785 10.880225 4.124334 45 H 2.514034 4.193960 2.734323 9.117787 3.749465 46 H 5.639143 6.896818 3.003295 9.652984 6.632614 47 H 6.652391 7.873246 3.486010 10.573363 7.727694 48 H 6.077922 6.861589 4.185712 11.333295 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341546 1.553604 0.000000 14 C 4.761316 2.550055 1.564036 0.000000 15 C 5.836549 3.921451 2.559725 1.535478 0.000000 16 C 5.440338 2.967211 2.521454 1.506361 2.487618 17 C 7.216861 4.772969 4.810987 3.917133 4.685164 18 C 6.660098 4.353720 4.258099 3.669369 4.360602 19 C 10.316046 8.894134 8.894568 8.911587 9.277895 20 C 7.360507 5.317591 5.263896 4.932125 5.495776 21 C 8.329507 6.337133 6.494185 6.138183 6.787865 22 C 9.198838 7.409569 7.556985 7.334842 7.902969 23 C 9.201031 7.604577 7.592226 7.529716 7.943119 24 C 8.332461 6.780522 6.574048 6.590287 6.879185 25 C 7.369307 5.594512 5.325806 5.230661 5.568214 26 C 3.217572 2.512077 1.526222 2.538032 3.004592 27 C 3.594258 3.566208 2.532649 3.629439 3.683474 28 C 4.229605 4.701099 3.806255 4.779595 4.687581 29 C 4.541540 5.062632 4.350429 5.133932 5.129479 30 C 4.243718 4.382535 3.848957 4.427862 4.662684 31 C 3.587121 3.107751 2.563074 3.125040 3.627835 32 H 3.130626 4.458666 5.201515 6.632114 7.611730 33 H 1.080525 2.857288 3.530613 4.814840 5.834457 34 H 4.346071 2.647231 1.924679 2.497897 3.087370 35 H 4.881453 2.752510 2.166793 1.092306 2.155050 36 H 8.141583 5.731107 5.870013 4.953895 5.685164 37 H 8.568757 6.484867 6.782010 6.303501 7.067954 38 H 10.027213 8.261982 8.513452 8.264624 8.883902 39 H 8.584742 7.244505 6.919459 7.065956 7.216366 40 H 6.835249 5.128260 4.622229 4.608488 4.788856 41 H 3.891002 3.804669 2.724046 3.871319 3.833895 42 H 5.365179 6.107079 5.433258 6.185851 6.097877 43 H 4.904064 5.065635 4.698152 5.102203 5.376020 44 H 2.740756 1.090565 2.189777 2.811715 4.229967 45 H 3.310525 1.090418 2.180627 2.759265 4.195801 46 H 6.011841 4.217486 2.779041 2.168627 1.091927 47 H 6.795785 4.716806 3.511151 2.172374 1.092462 48 H 5.800204 4.242993 2.824066 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226546 1.365956 0.000000 19 C 7.735740 6.614325 5.703160 0.000000 20 C 3.596453 2.537601 1.474764 4.228485 0.000000 21 C 4.717108 3.035214 2.503635 3.719978 1.400000 22 C 5.973022 4.411919 3.775580 2.453711 2.420792 23 C 6.316867 5.203216 4.267412 1.435758 2.792728 24 C 5.537980 4.938903 3.764605 2.454501 2.420652 25 C 4.155223 3.756300 2.486662 3.721091 1.399564 26 C 3.866600 6.243142 5.750803 10.267272 6.753489 27 C 4.883230 7.243204 6.559693 10.510813 7.371009 28 C 6.139044 8.536738 7.913704 11.847686 8.752720 29 C 6.585594 8.990662 8.553626 12.890564 9.543815 30 C 5.873350 8.211425 7.955672 12.701682 9.082110 31 C 4.526568 6.845385 6.597955 11.457358 7.748655 32 H 6.796866 7.995147 7.091397 8.860795 7.165875 33 H 5.699439 7.612956 7.191134 11.224691 8.043348 34 H 2.465335 4.208098 3.188224 7.078562 3.782470 35 H 2.119894 4.265968 4.328699 9.791875 5.699096 36 H 3.490294 1.079728 2.208207 6.610734 2.939275 37 H 4.822900 2.753932 2.728916 4.585234 2.160665 38 H 6.860240 5.078126 4.649194 2.674222 3.403877 39 H 6.179572 5.875424 4.633396 2.675621 3.403751 40 H 3.776938 4.022118 2.685671 4.594858 2.150318 41 H 4.905704 7.147543 6.289749 9.754634 6.914175 42 H 7.651004 10.058593 9.631647 13.909768 10.615946 43 H 6.516165 8.768627 8.653601 13.591669 9.855018 44 H 3.360079 5.098185 4.953660 9.792561 6.061746 45 H 2.574932 3.925596 3.505206 8.033408 4.421397 46 H 2.772039 4.808915 4.204785 8.592080 5.104839 47 H 2.697991 4.502222 4.416593 9.465940 5.610546 48 H 3.440250 5.717165 5.413436 10.251430 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788221 2.425583 1.398893 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008944 9.046848 9.005003 7.912172 6.708799 27 C 8.684999 9.588935 9.348337 8.143247 7.066455 28 C 10.068223 10.972512 10.709579 9.484590 8.431896 29 C 10.821553 11.825508 11.689692 10.520368 9.386271 30 C 10.294534 11.398773 11.425351 10.350092 9.126751 31 C 8.937440 10.065877 10.152141 9.127176 7.871694 32 H 7.919837 8.351850 8.078724 7.333160 6.846625 33 H 9.042457 9.998619 10.057696 9.169795 8.123759 34 H 5.100142 5.985512 5.825321 4.715983 3.535711 35 H 6.793250 8.061658 8.386877 7.535406 6.162836 36 H 2.942332 4.261384 5.271735 5.279897 4.280026 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407117 3.872505 39 H 3.872199 3.407248 2.156109 1.083987 2.147859 40 H 3.394853 3.872186 3.391296 2.142976 1.083572 41 H 8.246946 9.035981 8.663394 7.405609 6.430587 42 H 11.899706 12.892599 12.728959 11.540096 10.427796 43 H 11.020184 12.176584 12.286731 11.258011 10.001993 44 H 6.998833 8.151639 8.473098 7.720543 6.495927 45 H 5.339608 6.428718 6.726432 6.025649 4.851441 46 H 6.463732 7.450389 7.320602 6.160142 4.928919 47 H 6.816351 7.972980 8.115178 7.141695 5.825876 48 H 7.845058 8.947103 8.939453 7.825688 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442794 2.786063 2.381293 1.390391 0.000000 31 C 1.394798 2.379032 2.720965 2.393794 1.384209 32 H 5.574504 5.511340 6.296768 7.067152 7.117562 33 H 3.037120 3.513508 3.888522 3.882784 3.446241 34 H 3.197242 3.608350 4.992936 5.876645 5.635549 35 H 2.756840 4.038622 4.997268 5.053576 4.097523 36 H 7.296592 8.318248 9.606654 10.029993 9.206149 37 H 8.305464 9.122030 10.490565 11.129264 10.477972 38 H 10.017963 10.604749 11.989086 12.811832 12.339388 39 H 8.140773 8.187759 9.476516 10.605312 10.576454 40 H 5.904443 6.147490 7.491424 8.494936 8.326467 41 H 2.145593 1.081631 2.146356 3.402946 3.867589 42 H 3.907610 3.404261 2.147049 1.083164 2.162606 43 H 3.409819 3.868992 3.377981 2.162603 1.083431 44 H 2.747692 3.986242 4.920848 4.979253 4.051841 45 H 3.461143 4.469738 5.690344 6.120149 5.428709 46 H 3.332325 3.678980 4.773064 5.479255 5.251501 47 H 4.011555 4.744174 5.669404 5.993671 5.430001 48 H 2.669587 3.206082 3.958825 4.274832 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419478 0.000000 33 H 2.988438 4.161548 0.000000 34 H 4.435703 4.992927 4.912354 0.000000 35 H 2.821872 7.126038 4.730013 3.499233 0.000000 36 H 7.842620 8.806683 8.543764 5.247748 5.211174 37 H 9.099083 8.376322 9.216750 5.630120 6.805318 38 H 10.992049 9.096547 10.832005 7.005988 8.928832 39 H 9.429568 7.383549 9.447004 5.001410 8.073492 40 H 7.129124 6.497515 7.548167 2.760969 5.623670 41 H 3.366818 5.165736 4.088540 3.167179 4.521382 42 H 3.386802 7.828447 4.644933 6.929808 6.061189 43 H 2.135333 7.911413 3.972708 6.557252 4.570006 44 H 2.816132 5.159374 2.707788 3.629718 2.568560 45 H 4.111723 4.597303 3.801688 2.534813 3.068128 46 H 4.260623 7.379396 6.166094 2.657951 3.061181 47 H 4.436039 8.580406 6.759985 3.902099 2.514657 48 H 3.080703 7.836379 5.637022 3.751648 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336833 0.000000 38 H 4.727223 2.458530 0.000000 39 H 6.290400 4.956415 4.301634 0.000000 40 H 4.745896 4.297046 4.956070 2.473172 0.000000 41 H 8.223268 8.795585 10.074086 7.347578 5.466942 42 H 11.094001 12.212366 13.883361 11.584458 9.516838 43 H 9.714084 11.119713 13.085307 11.536950 9.243447 44 H 5.988558 7.000895 8.948066 8.245548 6.077314 45 H 4.831423 5.443110 7.240886 6.601230 4.560232 46 H 5.819983 6.901555 8.477855 6.381166 4.040657 47 H 5.394372 7.007792 8.907633 7.552407 5.154204 48 H 6.715048 8.126558 9.938010 8.087096 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519670 0.000000 44 H 4.468558 5.975990 4.531970 0.000000 45 H 4.538893 7.175201 6.084281 1.772639 0.000000 46 H 3.518188 6.439746 6.086293 4.761948 4.406862 47 H 4.912611 6.913849 6.011019 4.912791 4.850442 48 H 3.563295 5.176651 4.579743 4.426498 4.754068 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507286285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082754035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 0.000001105 0.000000118 2 9 0.000000294 0.000001496 0.000000910 3 9 -0.000001324 0.000000178 -0.000000065 4 8 -0.000000556 -0.000000223 -0.000000315 5 7 0.000001862 -0.000000726 0.000001426 6 7 0.000001314 -0.000000770 -0.000000190 7 7 0.000001331 -0.000001358 0.000001215 8 7 -0.000000570 -0.000000103 -0.000000456 9 7 0.000000221 -0.000002836 -0.000001229 10 6 0.000001446 -0.000000849 -0.000000251 11 6 0.000001268 0.000000871 -0.000000507 12 6 0.000000251 0.000001143 0.000000776 13 6 -0.000000017 -0.000000552 0.000000093 14 6 0.000000045 0.000001173 0.000000829 15 6 -0.000001743 0.000000845 0.000000304 16 6 0.000000004 0.000000593 0.000001612 17 6 -0.000000240 0.000000983 0.000000576 18 6 0.000000657 0.000000219 -0.000001507 19 6 -0.000001477 -0.000001966 -0.000002749 20 6 0.000000187 -0.000000713 -0.000000475 21 6 0.000000334 -0.000000853 0.000000168 22 6 0.000000149 -0.000001206 -0.000000791 23 6 0.000000508 -0.000001808 -0.000001191 24 6 -0.000000680 -0.000001727 -0.000000258 25 6 -0.000000323 -0.000001144 -0.000000865 26 6 -0.000000367 0.000000981 -0.000000304 27 6 -0.000001320 0.000000507 0.000000351 28 6 0.000000025 0.000000788 -0.000000740 29 6 -0.000000325 0.000000972 0.000000594 30 6 -0.000000313 0.000001432 0.000001819 31 6 0.000000707 0.000000969 -0.000000314 32 1 0.000001320 -0.000001921 -0.000000457 33 1 0.000001115 0.000000278 0.000000584 34 1 -0.000000633 -0.000000051 -0.000000369 35 1 0.000000113 0.000001074 0.000000847 36 1 0.000000170 0.000000616 0.000000669 37 1 0.000000391 -0.000000386 -0.000000100 38 1 0.000000486 -0.000001358 -0.000000684 39 1 -0.000000821 -0.000001631 -0.000001333 40 1 -0.000000788 -0.000000770 -0.000000629 41 1 -0.000000547 -0.000000279 -0.000000185 42 1 -0.000000441 0.000001156 0.000000357 43 1 0.000000015 0.000001721 0.000001105 44 1 0.000000903 0.000000201 0.000001299 45 1 0.000000938 0.000000447 0.000000204 46 1 -0.000001078 0.000000656 -0.000000301 47 1 -0.000001113 0.000001463 0.000000010 48 1 -0.000001142 0.000001367 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001471 RMS 0.000000309 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= 1.03D-10 DEPred=-8.96D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00108 0.00238 0.00280 0.00561 Eigenvalues --- 0.00644 0.00723 0.00801 0.00893 0.01073 Eigenvalues --- 0.01379 0.01442 0.01655 0.01787 0.01793 Eigenvalues --- 0.01879 0.01994 0.02004 0.02048 0.02105 Eigenvalues --- 0.02144 0.02158 0.02178 0.02194 0.02245 Eigenvalues --- 0.02286 0.02321 0.02415 0.02565 0.02767 Eigenvalues --- 0.02854 0.03181 0.03756 0.03916 0.04284 Eigenvalues --- 0.04328 0.04773 0.04992 0.05141 0.05378 Eigenvalues --- 0.05510 0.05649 0.05885 0.06409 0.06957 Eigenvalues --- 0.07169 0.07880 0.08209 0.08343 0.10796 Eigenvalues --- 0.11153 0.11620 0.12943 0.13225 0.13442 Eigenvalues --- 0.13709 0.14094 0.14426 0.14776 0.15200 Eigenvalues --- 0.15511 0.15569 0.15775 0.15865 0.16244 Eigenvalues --- 0.16751 0.16841 0.17855 0.18663 0.19566 Eigenvalues --- 0.20029 0.20384 0.20897 0.21455 0.21975 Eigenvalues --- 0.22170 0.22598 0.22885 0.23222 0.23377 Eigenvalues --- 0.23777 0.24309 0.24768 0.25453 0.26193 Eigenvalues --- 0.26619 0.27310 0.28002 0.28332 0.29752 Eigenvalues --- 0.30413 0.31385 0.32269 0.32403 0.33168 Eigenvalues --- 0.33678 0.33935 0.34044 0.34437 0.34709 Eigenvalues --- 0.34793 0.35119 0.35313 0.35439 0.35476 Eigenvalues --- 0.35529 0.35751 0.35806 0.35951 0.36422 Eigenvalues --- 0.36657 0.36873 0.37534 0.38616 0.40008 Eigenvalues --- 0.40626 0.41588 0.42259 0.43053 0.44028 Eigenvalues --- 0.44633 0.45033 0.45336 0.46392 0.47023 Eigenvalues --- 0.47581 0.48232 0.49046 0.49547 0.50185 Eigenvalues --- 0.50205 0.52012 0.52913 0.54810 0.58204 Eigenvalues --- 0.59458 0.62910 1.23525 Eigenvalue 1 is 7.43D-11 Eigenvector: D61 D7 D62 D6 D73 1 0.21297 -0.19932 0.19461 -0.19143 0.18765 D75 D60 D33 D36 D58 1 0.18405 0.18368 -0.18322 -0.17357 0.16724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-4.80936717D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05201 0.23276 0.12110 0.35785 0.23628 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.537819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991752 7.925985 6.672894 2 9 0 -2.016734 10.808376 2.836405 3 9 0 2.401849 9.484253 -0.008814 4 8 0 1.073549 8.395190 4.459988 5 7 0 1.118789 11.162741 5.088446 6 7 0 2.141119 10.899731 5.933412 7 7 0 2.716607 12.529647 4.474698 8 7 0 -0.509361 7.358212 6.484859 9 7 0 3.786675 4.284808 11.984539 10 6 0 3.070446 11.743920 5.526154 11 6 0 1.482699 12.129612 4.227279 12 6 0 -0.105879 10.394602 5.141451 13 6 0 -0.065422 9.168567 4.188092 14 6 0 -1.363905 8.315541 4.368359 15 6 0 -1.368306 7.099389 3.430996 16 6 0 -1.496640 7.856817 5.797020 17 6 0 -2.208040 7.236962 8.038238 18 6 0 -0.889386 7.009077 7.764270 19 6 0 2.996919 4.748021 11.272872 20 6 0 0.111146 6.432784 8.681741 21 6 0 -0.107145 6.404048 10.064319 22 6 0 0.833385 5.849618 10.917478 23 6 0 2.017879 5.320590 10.392506 24 6 0 2.251792 5.352505 9.013679 25 6 0 1.302021 5.905740 8.169081 26 6 0 0.056820 9.654378 2.746426 27 6 0 1.182319 9.332432 1.990231 28 6 0 1.304660 9.809485 0.695288 29 6 0 0.340842 10.608758 0.103116 30 6 0 -0.787641 10.936440 0.846310 31 6 0 -0.908122 10.458263 2.139703 32 1 0 4.035962 11.799295 6.008448 33 1 0 0.825715 12.505561 3.456195 34 1 0 0.919313 7.960274 5.317118 35 1 0 -2.220488 8.950643 4.131626 36 1 0 -2.756233 7.023458 8.943618 37 1 0 -1.010038 6.833128 10.484833 38 1 0 0.659251 5.832712 11.987171 39 1 0 3.170998 4.943593 8.610095 40 1 0 1.477334 5.927314 7.100003 41 1 0 1.958709 8.715598 2.422273 42 1 0 0.471869 10.964771 -0.911444 43 1 0 -1.573581 11.558389 0.434847 44 1 0 -0.944860 11.045778 4.893636 45 1 0 -0.215955 10.058807 6.173021 46 1 0 -0.485706 6.482542 3.612165 47 1 0 -2.261908 6.493574 3.598136 48 1 0 -1.360929 7.421079 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727219 5.419635 0.000000 4 O 4.652288 4.243740 4.787549 0.000000 5 N 5.466591 3.876695 5.517755 2.838370 0.000000 6 N 5.977990 5.185319 6.114050 3.095708 1.352147 7 N 7.655791 5.296347 5.429123 4.448999 2.190467 8 N 2.553427 5.242807 7.427179 2.771468 4.367526 9 N 9.349803 12.646139 13.145056 8.993062 10.098499 10 C 7.255473 5.830042 6.015728 4.042066 2.082864 11 C 6.608496 3.990767 5.078114 3.763968 1.344945 12 C 4.094832 3.022550 5.800229 2.419316 1.446602 13 C 4.035054 2.885073 4.878637 1.403316 2.487916 14 C 2.848249 2.997882 5.891216 2.440476 3.845626 15 C 3.718702 3.811900 5.633288 2.949674 5.044165 16 C 1.734157 4.212771 7.180144 2.946757 4.274538 17 C 1.718465 6.312738 9.542350 4.991412 5.931340 18 C 2.540033 6.323721 8.796565 4.085671 5.333453 19 C 8.192889 11.534235 12.249998 7.963453 9.106214 20 C 3.986614 7.605368 9.491287 4.753994 6.024915 21 C 4.705212 8.676830 10.828237 6.063598 6.993381 22 C 6.079430 9.900313 11.621296 6.945272 7.892297 23 C 6.761657 10.172933 11.210307 6.748311 7.941797 24 C 6.292602 9.281463 9.924678 5.601990 7.102815 25 C 4.975586 7.967899 8.994073 4.472912 6.095896 26 C 5.262916 2.374749 3.622078 2.357029 2.981274 27 C 6.428709 3.623308 2.346590 2.643851 3.599028 28 C 7.598585 4.076005 1.343637 4.028226 4.600618 29 C 7.839990 3.615091 2.350487 4.941566 5.075985 30 C 6.918816 2.342551 3.607344 4.793813 4.656329 31 C 5.594977 1.355357 4.064570 3.683343 3.646881 32 H 8.051881 6.904991 6.651104 4.770906 3.124341 33 H 6.774417 3.368099 4.859916 4.238416 2.133847 34 H 4.139533 4.783930 5.734630 0.973455 3.216811 35 H 2.846544 2.273826 6.228481 3.356639 4.118209 36 H 2.454834 7.222916 10.621081 6.054075 6.856515 37 H 4.433104 8.678392 11.348395 6.563546 7.238677 38 H 6.778876 10.754285 12.659939 7.962187 8.729993 39 H 7.115259 9.728501 9.772143 5.791046 7.435817 40 H 4.914249 7.362849 8.002613 3.636363 5.620019 41 H 6.572544 4.511692 2.587931 2.244649 3.715165 42 H 8.874293 4.501553 2.594512 5.984734 6.037912 43 H 7.356548 2.554679 4.505875 5.763235 5.390860 44 H 4.133841 2.331839 6.137820 3.359709 2.076120 45 H 3.536079 3.864927 6.737811 2.713840 2.043652 46 H 4.210921 4.653890 5.519034 2.609273 5.163146 47 H 3.469670 4.388378 6.610966 3.934998 5.954096 48 H 4.613227 3.479319 4.914872 3.342471 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457745 6.418050 0.000000 9 N 9.114889 11.203576 7.625497 0.000000 10 C 1.319910 1.359459 5.741826 9.892526 0.000000 11 C 2.203863 1.320521 5.641917 11.270507 2.087289 12 C 2.435438 3.601306 3.344729 9.965411 3.472419 13 C 3.303316 4.372493 2.957974 9.973683 4.272765 14 C 4.627377 5.866905 2.475136 10.038998 5.723437 15 C 5.746367 6.874847 3.182901 10.375875 6.757504 16 C 4.744599 6.429256 1.302479 8.885835 6.003433 17 C 6.063114 8.059993 2.305037 7.760484 7.381439 18 C 5.260531 7.368933 1.379568 6.862787 6.565681 19 C 8.190590 10.336704 6.483221 1.159634 9.053882 20 C 5.623853 7.852349 2.463277 5.388115 6.850062 21 C 6.506170 8.760160 3.726223 4.831175 7.694560 22 C 7.214896 9.469886 4.871030 3.508443 8.295397 23 C 7.143215 9.353030 5.080211 2.595390 8.127019 24 C 6.346023 8.504691 4.247559 3.510250 7.326882 25 C 5.535544 7.715288 2.868341 4.833078 6.648063 26 C 4.006505 4.281187 4.423666 11.317545 4.601631 27 C 4.350218 4.329988 5.192399 11.495537 4.677931 28 C 5.415371 4.865883 6.543588 12.811309 5.495207 29 C 6.108848 5.333368 7.212181 13.893680 6.176461 30 C 5.870058 5.289921 6.683890 13.756043 6.118643 31 C 4.887228 4.783461 5.352543 12.532896 5.380517 32 H 2.098875 2.150930 6.372609 9.604339 1.080692 33 H 3.231963 2.147883 6.119677 12.209861 3.147006 34 H 3.242381 4.981878 1.940929 8.135436 4.357412 35 H 5.105780 6.107526 3.316851 10.932715 6.143377 36 H 6.933317 8.957753 3.347534 7.717322 8.240874 37 H 6.868951 9.080746 4.065241 5.634847 8.084227 38 H 8.032347 10.272239 5.828228 3.489526 9.083005 39 H 6.610663 8.651948 4.887950 3.492840 7.467613 40 H 5.150386 7.212408 2.524446 5.647085 6.232809 41 H 4.139058 4.397025 4.943528 10.696274 4.476691 42 H 7.045756 6.041375 8.287061 14.896853 6.985867 43 H 6.668361 5.972391 7.441553 14.663993 6.893679 44 H 3.259713 3.972872 4.039777 10.880213 4.124337 45 H 2.514034 4.193957 2.734327 9.117777 3.749464 46 H 5.639145 6.896829 3.003287 9.652975 6.632621 47 H 6.652396 7.873256 3.486000 10.573351 7.727702 48 H 6.077921 6.861596 4.185702 11.333285 6.940979 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341557 1.553606 0.000000 14 C 4.761322 2.550058 1.564035 0.000000 15 C 5.836559 3.921454 2.559725 1.535478 0.000000 16 C 5.440342 2.967211 2.521453 1.506359 2.487617 17 C 7.216854 4.772960 4.810981 3.917130 4.685164 18 C 6.660103 4.353716 4.258094 3.669364 4.360595 19 C 10.316061 8.894130 8.894564 8.911581 9.277884 20 C 7.360518 5.317589 5.263893 4.932120 5.495767 21 C 8.329509 6.337125 6.494179 6.138177 6.787857 22 C 9.198842 7.409561 7.556978 7.334836 7.902961 23 C 9.201044 7.604573 7.592222 7.529711 7.943110 24 C 8.332484 6.780524 6.574048 6.590284 6.879176 25 C 7.369330 5.594516 5.325807 5.230659 5.568204 26 C 3.217582 2.512080 1.526222 2.538033 3.004594 27 C 3.594276 3.566209 2.532647 3.629438 3.683473 28 C 4.229615 4.701100 3.806255 4.779598 4.687585 29 C 4.541537 5.062632 4.350429 5.133937 5.129488 30 C 4.243707 4.382536 3.848958 4.427868 4.662695 31 C 3.587116 3.107755 2.563076 3.125045 3.627843 32 H 3.130627 4.458665 5.201517 6.632118 7.611733 33 H 1.080526 2.857290 3.530628 4.814847 5.834471 34 H 4.346093 2.647230 1.924675 2.497887 3.087358 35 H 4.881452 2.752514 2.166791 1.092306 2.155049 36 H 8.141572 5.731096 5.870007 4.953892 5.685165 37 H 8.568749 6.484854 6.782000 6.303493 7.067947 38 H 10.027209 8.261970 8.513443 8.264617 8.883895 39 H 8.584771 7.244509 6.919461 7.065954 7.216357 40 H 6.835281 5.128270 4.622234 4.608486 4.788845 41 H 3.891031 3.804669 2.724041 3.871312 3.833885 42 H 5.365175 6.107080 5.433258 6.185855 6.097885 43 H 4.904047 5.065636 4.698153 5.102210 5.376032 44 H 2.740760 1.090565 2.189778 2.811710 4.229966 45 H 3.310524 1.090418 2.180627 2.759269 4.195803 46 H 6.011853 4.217487 2.779039 2.168628 1.091927 47 H 6.795794 4.716810 3.511151 2.172376 1.092462 48 H 5.800212 4.242994 2.824063 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614324 5.703159 0.000000 20 C 3.596451 2.537601 1.474764 4.228483 0.000000 21 C 4.717105 3.035211 2.503634 3.719978 1.400000 22 C 5.973019 4.411917 3.775580 2.453711 2.420792 23 C 6.316865 5.203215 4.267411 1.435757 2.792727 24 C 5.537980 4.938903 3.764605 2.454500 2.420651 25 C 4.155223 3.756301 2.486662 3.721090 1.399564 26 C 3.866599 6.243137 5.750799 10.267268 6.753487 27 C 4.883227 7.243198 6.559685 10.510805 7.371002 28 C 6.139044 8.536735 7.913699 11.847676 8.752714 29 C 6.585596 8.990661 8.553623 12.890556 9.543811 30 C 5.873354 8.211425 7.955671 12.701678 9.082109 31 C 4.526571 6.845384 6.597954 11.457355 7.748655 32 H 6.796876 7.995154 7.091414 8.860826 7.165900 33 H 5.699440 7.612945 7.191135 11.224705 8.043355 34 H 2.465327 4.208088 3.188216 7.078561 3.782465 35 H 2.119893 4.265967 4.328697 9.791872 5.699094 36 H 3.490292 1.079728 2.208209 6.610734 2.939275 37 H 4.822895 2.753928 2.728915 4.585235 2.160664 38 H 6.860236 5.078124 4.649193 2.674223 3.403876 39 H 6.179572 5.875424 4.633396 2.675618 3.403750 40 H 3.776939 4.022119 2.685670 4.594857 2.150317 41 H 4.905697 7.147532 6.289737 9.754622 6.914164 42 H 7.651006 10.058592 9.631643 13.909760 10.615942 43 H 6.516169 8.768628 8.653601 13.591665 9.855019 44 H 3.360065 5.098159 4.953643 9.792549 6.061733 45 H 2.574935 3.925588 3.505201 8.033398 4.421393 46 H 2.772041 4.808919 4.204780 8.592070 5.104832 47 H 2.697992 4.502226 4.416587 9.465928 5.610537 48 H 3.440247 5.717164 5.413429 10.251420 6.539514 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386174 0.000000 26 C 8.008938 9.046842 9.004999 7.912172 6.708800 27 C 8.684990 9.588925 9.348329 8.143243 7.066452 28 C 10.068214 10.972503 10.709570 9.484585 8.431893 29 C 10.821546 11.825500 11.689685 10.520364 9.386269 30 C 10.294530 11.398768 11.425348 10.350091 9.126752 31 C 8.937437 10.065873 10.152139 9.127178 7.871697 32 H 7.919856 8.351870 8.078752 7.333197 6.846661 33 H 9.042455 9.998620 10.057707 9.169816 8.123780 34 H 5.100135 5.985506 5.825319 4.715986 3.535713 35 H 6.793247 8.061655 8.386874 7.535404 6.162836 36 H 2.942331 4.261383 5.271735 5.279897 4.280027 37 H 1.084507 2.133701 3.385938 3.872476 3.401231 38 H 2.147358 1.083906 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246932 9.035967 8.663382 7.405600 6.430579 42 H 11.899699 12.892590 12.728952 11.540092 10.427794 43 H 11.020182 12.176580 12.286728 11.258012 10.001995 44 H 6.998813 8.151620 8.473085 7.720537 6.495922 45 H 5.339598 6.428706 6.726423 6.025644 4.851440 46 H 6.463727 7.450382 7.320594 6.160132 4.928910 47 H 6.816344 7.972973 8.115167 7.141683 5.825863 48 H 7.845050 8.947095 8.939444 7.825679 6.543542 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574498 5.511329 6.296747 7.067124 7.117537 33 H 3.037139 3.513540 3.888550 3.882796 3.446238 34 H 3.197239 3.608347 4.992934 5.876642 5.635546 35 H 2.756837 4.038617 4.997268 5.053578 4.097528 36 H 7.296588 8.318242 9.606651 10.029992 9.206148 37 H 8.305455 9.122018 10.490554 11.129255 10.477965 38 H 10.017955 10.604737 11.989074 12.811822 12.339380 39 H 8.140775 8.187756 9.476513 10.605309 10.576455 40 H 5.904447 6.147490 7.491424 8.494938 8.326471 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377982 2.162604 1.083431 44 H 2.747702 3.986252 4.920862 4.979267 4.051854 45 H 3.461144 4.469734 5.690342 6.120149 5.428712 46 H 3.332324 3.678975 4.773063 5.479259 5.251507 47 H 4.011557 4.744173 5.669409 5.993681 5.430015 48 H 2.669587 3.206080 3.958831 4.274841 3.880811 31 32 33 34 35 31 C 0.000000 32 H 6.419464 0.000000 33 H 2.988440 4.161549 0.000000 34 H 4.435700 4.992947 4.912375 0.000000 35 H 2.821875 7.126039 4.730011 3.499224 0.000000 36 H 7.842618 8.806688 8.543747 5.247739 5.211173 37 H 9.099077 8.376333 9.216737 5.630109 6.805314 38 H 10.992043 9.096561 10.831998 7.005980 8.928828 39 H 9.429570 7.383589 9.447031 5.001415 8.073491 40 H 7.129129 6.497555 7.548197 2.760977 5.623670 41 H 3.366816 5.165734 4.088580 3.167173 4.521373 42 H 3.386802 7.828415 4.644945 6.929805 6.061193 43 H 2.135332 7.911386 3.972694 6.557250 4.570012 44 H 2.816145 5.159377 2.707792 3.629712 2.568556 45 H 4.111729 4.597302 3.801688 2.534806 3.068137 46 H 4.260627 7.379398 6.166110 2.657938 3.061181 47 H 4.436048 8.580410 6.759997 3.902086 2.514660 48 H 3.080709 7.836376 5.637035 3.751636 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727222 2.458531 0.000000 39 H 6.290401 4.956414 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223257 8.795568 10.074070 7.347571 5.466937 42 H 11.094000 12.212357 13.883350 11.584455 9.516838 43 H 9.714085 11.119708 13.085301 11.536951 9.243451 44 H 5.988529 7.000868 8.948043 8.245545 6.077315 45 H 4.831414 5.443096 7.240870 6.601227 4.560237 46 H 5.819989 6.901551 8.477849 6.381156 4.040646 47 H 5.394378 7.007787 8.907627 7.552393 5.154188 48 H 6.715047 8.126550 9.938002 8.087088 5.700682 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468566 5.976005 4.531982 0.000000 45 H 4.538885 7.175202 6.084286 1.772636 0.000000 46 H 3.518174 6.439749 6.086300 4.761945 4.406860 47 H 4.912601 6.913859 6.011035 4.912790 4.850447 48 H 3.563286 5.176661 4.579755 4.426498 4.754068 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729774 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506583742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082051597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000144 0.000001157 0.000000754 2 9 0.000000801 0.000001468 0.000000977 3 9 -0.000000544 0.000000239 -0.000000472 4 8 -0.000000026 -0.000000738 0.000000255 5 7 0.000000411 0.000000166 -0.000000676 6 7 0.000001004 -0.000001350 0.000000815 7 7 0.000001507 -0.000000716 0.000000154 8 7 -0.000000166 0.000000106 0.000000282 9 7 0.000000255 -0.000003117 -0.000001213 10 6 0.000002072 -0.000001121 -0.000000526 11 6 0.000001012 -0.000000181 0.000000324 12 6 -0.000000096 0.000000096 0.000000994 13 6 0.000000072 0.000000753 -0.000000234 14 6 -0.000000152 0.000001213 -0.000000082 15 6 -0.000001179 0.000001315 0.000000130 16 6 -0.000000362 0.000000592 0.000000682 17 6 0.000000172 0.000000396 0.000000066 18 6 -0.000000162 0.000000098 -0.000000098 19 6 -0.000001179 -0.000001475 -0.000002374 20 6 -0.000000070 -0.000000450 -0.000000516 21 6 0.000000471 -0.000000829 0.000000014 22 6 0.000000478 -0.000001286 -0.000000643 23 6 -0.000000214 -0.000001944 -0.000000671 24 6 -0.000000341 -0.000001790 -0.000000773 25 6 -0.000000501 -0.000000765 -0.000001044 26 6 -0.000000105 0.000000951 0.000000500 27 6 -0.000000379 0.000000341 -0.000000218 28 6 -0.000001351 0.000000403 0.000000348 29 6 -0.000000209 0.000001040 0.000000362 30 6 -0.000000149 0.000001200 0.000001053 31 6 -0.000000368 0.000001315 0.000000398 32 1 0.000001346 -0.000001544 -0.000000117 33 1 0.000001599 -0.000000096 0.000001066 34 1 -0.000000047 -0.000000235 -0.000000422 35 1 -0.000000391 0.000001273 0.000000837 36 1 0.000000341 0.000000590 0.000000517 37 1 0.000000353 -0.000000411 -0.000000003 38 1 0.000000388 -0.000001589 -0.000000800 39 1 -0.000000728 -0.000001789 -0.000001445 40 1 -0.000000692 -0.000000773 -0.000000717 41 1 -0.000000582 -0.000000012 -0.000000350 42 1 -0.000000571 0.000001342 0.000000439 43 1 0.000000099 0.000001732 0.000001051 44 1 0.000001271 0.000000759 0.000000922 45 1 0.000000842 0.000000227 0.000000349 46 1 -0.000001288 0.000000749 -0.000000206 47 1 -0.000001304 0.000001483 0.000000183 48 1 -0.000001191 0.000001208 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001123 RMS 0.000000195 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= -1.62D-10 DEPred=-5.54D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00162 0.00234 0.00301 0.00423 Eigenvalues --- 0.00603 0.00661 0.00875 0.00920 0.01236 Eigenvalues --- 0.01396 0.01540 0.01668 0.01790 0.01826 Eigenvalues --- 0.01925 0.02018 0.02064 0.02075 0.02115 Eigenvalues --- 0.02146 0.02188 0.02216 0.02255 0.02257 Eigenvalues --- 0.02315 0.02344 0.02475 0.02616 0.02788 Eigenvalues --- 0.03095 0.03337 0.03550 0.04109 0.04431 Eigenvalues --- 0.04560 0.04901 0.05073 0.05199 0.05388 Eigenvalues --- 0.05505 0.05642 0.05998 0.06418 0.06981 Eigenvalues --- 0.07528 0.07947 0.08640 0.09035 0.10773 Eigenvalues --- 0.11589 0.12034 0.12517 0.13228 0.13451 Eigenvalues --- 0.14303 0.14501 0.14888 0.15032 0.15248 Eigenvalues --- 0.15424 0.15699 0.15837 0.15877 0.16243 Eigenvalues --- 0.16649 0.17305 0.17914 0.19300 0.20150 Eigenvalues --- 0.20391 0.20526 0.21198 0.21733 0.21906 Eigenvalues --- 0.22110 0.22811 0.22972 0.23217 0.23698 Eigenvalues --- 0.24196 0.24597 0.24681 0.25176 0.26469 Eigenvalues --- 0.26675 0.27693 0.28236 0.29340 0.29803 Eigenvalues --- 0.30699 0.31320 0.31736 0.32618 0.33402 Eigenvalues --- 0.33669 0.33745 0.34128 0.34637 0.34645 Eigenvalues --- 0.34769 0.35086 0.35227 0.35238 0.35540 Eigenvalues --- 0.35675 0.35708 0.35791 0.36044 0.36291 Eigenvalues --- 0.36450 0.36721 0.37434 0.38286 0.40125 Eigenvalues --- 0.40408 0.41008 0.42343 0.43767 0.44477 Eigenvalues --- 0.45097 0.45524 0.46261 0.46919 0.47623 Eigenvalues --- 0.47936 0.48597 0.49342 0.49432 0.50421 Eigenvalues --- 0.51819 0.52631 0.53412 0.54661 0.58425 Eigenvalues --- 0.62111 0.63570 1.23135 Eigenvalue 1 is 1.97D-10 Eigenvector: D61 D55 D16 D38 D36 1 0.20293 0.18379 0.17848 -0.17691 -0.17524 D58 D62 D7 D60 D35 1 0.17350 0.17250 -0.16483 0.15865 -0.15634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-1.98098104D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05933 0.05349 0.16337 0.10134 0.62248 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 -0.00001 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 -0.00001 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10864 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 -0.00001 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00001 0.00000 0.00000 -0.02360 D106 3.10728 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00001 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.795074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991752 7.925987 6.672895 2 9 0 -2.016735 10.808371 2.836409 3 9 0 2.401851 9.484269 -0.008813 4 8 0 1.073548 8.395187 4.459984 5 7 0 1.118788 11.162737 5.088446 6 7 0 2.141116 10.899718 5.933413 7 7 0 2.716617 12.529634 4.474704 8 7 0 -0.509361 7.358207 6.484856 9 7 0 3.786670 4.284810 11.984544 10 6 0 3.070450 11.743902 5.526158 11 6 0 1.482706 12.129607 4.227281 12 6 0 -0.105883 10.394602 5.141449 13 6 0 -0.065423 9.168565 4.188090 14 6 0 -1.363906 8.315540 4.368357 15 6 0 -1.368308 7.099389 3.430993 16 6 0 -1.496641 7.856814 5.797018 17 6 0 -2.208036 7.236966 8.038239 18 6 0 -0.889383 7.009078 7.764269 19 6 0 2.996916 4.748024 11.272874 20 6 0 0.111149 6.432788 8.681740 21 6 0 -0.107146 6.404047 10.064318 22 6 0 0.833383 5.849617 10.917478 23 6 0 2.017880 5.320595 10.392508 24 6 0 2.251798 5.352516 9.013681 25 6 0 1.302028 5.905751 8.169082 26 6 0 0.056818 9.654378 2.746425 27 6 0 1.182319 9.332437 1.990230 28 6 0 1.304657 9.809490 0.695287 29 6 0 0.340835 10.608760 0.103115 30 6 0 -0.787649 10.936436 0.846310 31 6 0 -0.908127 10.458261 2.139703 32 1 0 4.035963 11.799272 6.008457 33 1 0 0.825728 12.505560 3.456195 34 1 0 0.919315 7.960275 5.317117 35 1 0 -2.220491 8.950641 4.131627 36 1 0 -2.756225 7.023466 8.943622 37 1 0 -1.010044 6.833120 10.484829 38 1 0 0.659244 5.832701 11.987170 39 1 0 3.171008 4.943609 8.610100 40 1 0 1.477345 5.927331 7.100004 41 1 0 1.958712 8.715607 2.422273 42 1 0 0.471861 10.964775 -0.911444 43 1 0 -1.573592 11.558381 0.434847 44 1 0 -0.944859 11.045782 4.893631 45 1 0 -0.215963 10.058810 6.173019 46 1 0 -0.485712 6.482538 3.612167 47 1 0 -2.261914 6.493578 3.598126 48 1 0 -1.360923 7.421080 2.387177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896675 0.000000 3 F 8.727223 5.419635 0.000000 4 O 4.652288 4.243738 4.787551 0.000000 5 N 5.466586 3.876694 5.517749 2.838370 0.000000 6 N 5.977979 5.185317 6.114044 3.095701 1.352148 7 N 7.655787 5.296355 5.429111 4.448993 2.190466 8 N 2.553428 5.242802 7.427182 2.771468 4.367525 9 N 9.349801 12.646135 13.145064 8.993065 10.098497 10 C 7.255464 5.830045 6.015719 4.042058 2.082865 11 C 6.608496 3.990774 5.078104 3.763967 1.344945 12 C 4.094829 3.022544 5.800227 2.419320 1.446603 13 C 4.035053 2.885069 4.878638 1.403316 2.487915 14 C 2.848250 2.997876 5.891220 2.440476 3.845625 15 C 3.718705 3.811894 5.633296 2.949674 5.044164 16 C 1.734157 4.212766 7.180149 2.946757 4.274538 17 C 1.718465 6.312731 9.542352 4.991411 5.931334 18 C 2.540034 6.323714 8.796568 4.085669 5.333448 19 C 8.192887 11.534230 12.250004 7.963455 9.106210 20 C 3.986615 7.605362 9.491289 4.753993 6.024908 21 C 4.705210 8.676824 10.828242 6.063599 6.993379 22 C 6.079429 9.900308 11.621301 6.945274 7.892295 23 C 6.761656 10.172927 11.210312 6.748312 7.941792 24 C 6.292603 9.281456 9.924682 5.601988 7.102806 25 C 4.975588 7.967891 8.994074 4.472907 6.095884 26 C 5.262916 2.374747 3.622078 2.357030 2.981273 27 C 6.428711 3.623307 2.346590 2.643852 3.599025 28 C 7.598586 4.076004 1.343637 4.028227 4.600616 29 C 7.839988 3.615091 2.350488 4.941567 5.075985 30 C 6.918812 2.342551 3.607345 4.793813 4.656332 31 C 5.594974 1.355356 4.064571 3.683343 3.646883 32 H 8.051869 6.904994 6.651098 4.770898 3.124341 33 H 6.774422 3.368113 4.859901 4.238416 2.133846 34 H 4.139535 4.783927 5.734632 0.973454 3.216807 35 H 2.846542 2.273823 6.228487 3.356641 4.118210 36 H 2.454836 7.222909 10.621083 6.054073 6.856506 37 H 4.433099 8.678386 11.348399 6.563548 7.238678 38 H 6.778874 10.754282 12.659946 7.962192 8.729997 39 H 7.115261 9.728495 9.772147 5.791043 7.435805 40 H 4.914252 7.362839 8.002613 3.636354 5.620001 41 H 6.572548 4.511691 2.587932 2.244650 3.715158 42 H 8.874292 4.501553 2.594514 5.984735 6.037912 43 H 7.356542 2.554680 4.505876 5.763235 5.390865 44 H 4.133844 2.331833 6.137814 3.359713 2.076119 45 H 3.536073 3.864918 6.737811 2.713847 2.043652 46 H 4.210919 4.653888 5.519050 2.609275 5.163147 47 H 3.469678 4.388368 6.610972 3.935000 5.954095 48 H 4.613233 3.479316 4.914874 3.342464 5.238876 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457736 6.418044 0.000000 9 N 9.114880 11.203563 7.625498 0.000000 10 C 1.319911 1.359459 5.741817 9.892511 0.000000 11 C 2.203864 1.320521 5.641917 11.270502 2.087290 12 C 2.435437 3.601307 3.344732 9.965414 3.472420 13 C 3.303310 4.372491 2.957974 9.973684 4.272761 14 C 4.627370 5.866904 2.475137 10.039000 5.723433 15 C 5.746360 6.874845 3.182901 10.375880 6.757498 16 C 4.744591 6.429254 1.302479 8.885834 6.003427 17 C 6.063099 8.059983 2.305037 7.760480 7.381425 18 C 5.260517 7.368922 1.379567 6.862786 6.565666 19 C 8.190578 10.336689 6.483221 1.159634 9.053864 20 C 5.623836 7.852334 2.463277 5.388114 6.850043 21 C 6.506160 8.760151 3.726224 4.831173 7.694547 22 C 7.214887 9.469875 4.871031 3.508440 8.295384 23 C 7.143201 9.353014 5.080212 2.595390 8.127000 24 C 6.346002 8.504669 4.247559 3.510249 7.326856 25 C 5.535520 7.715265 2.868341 4.833078 6.648035 26 C 4.006502 4.281188 4.423667 11.317548 4.601630 27 C 4.350213 4.329983 5.192401 11.495542 4.677926 28 C 5.415369 4.865881 6.543589 12.811315 5.495206 29 C 6.108850 5.333374 7.212180 13.893685 6.176467 30 C 5.870062 5.289934 6.683888 13.756045 6.118653 31 C 4.887229 4.783470 5.352542 12.532897 5.380523 32 H 2.098875 2.150931 6.372596 9.604317 1.080692 33 H 3.231963 2.147883 6.119680 12.209858 3.147006 34 H 3.242367 4.981866 1.940931 8.135437 4.357397 35 H 5.105776 6.107530 3.316850 10.932715 6.143376 36 H 6.933299 8.957740 3.347534 7.717313 8.240856 37 H 6.868945 9.080742 4.065241 5.634846 8.084220 38 H 8.032345 10.272236 5.828230 3.489522 9.082999 39 H 6.610639 8.651921 4.887950 3.492840 7.467582 40 H 5.150355 7.212378 2.524443 5.647086 6.232774 41 H 4.139048 4.397009 4.943532 10.696281 4.476677 42 H 7.045759 6.041382 8.287061 14.896859 6.985873 43 H 6.668367 5.972408 7.441549 14.663994 6.893692 44 H 3.259712 3.972874 4.039785 10.880218 4.124339 45 H 2.514032 4.193956 2.734333 9.117783 3.749463 46 H 5.639139 6.896829 3.003281 9.652976 6.632616 47 H 6.652391 7.873254 3.486006 10.573364 7.727698 48 H 6.077910 6.861590 4.185700 11.333285 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553608 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836561 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967212 2.521453 1.506361 2.487617 17 C 7.216849 4.772956 4.810978 3.917130 4.685166 18 C 6.660098 4.353715 4.258092 3.669364 4.360597 19 C 10.316054 8.894132 8.894564 8.911582 9.277887 20 C 7.360511 5.317588 5.263891 4.932121 5.495771 21 C 8.329506 6.337127 6.494179 6.138178 6.787859 22 C 9.198839 7.409563 7.556979 7.334838 7.902963 23 C 9.201036 7.604573 7.592221 7.529712 7.943114 24 C 8.332472 6.780522 6.574046 6.590286 6.879182 25 C 7.369316 5.594512 5.325803 5.230660 5.568209 26 C 3.217584 2.512079 1.526223 2.538033 3.004594 27 C 3.594272 3.566208 2.532648 3.629440 3.683476 28 C 4.229613 4.701099 3.806255 4.779598 4.687588 29 C 4.541541 5.062631 4.350428 5.133935 5.129486 30 C 4.243717 4.382534 3.848957 4.427864 4.662690 31 C 3.587125 3.107753 2.563075 3.125042 3.627839 32 H 3.130628 4.458665 5.201512 6.632112 7.611726 33 H 1.080525 2.857293 3.530631 4.814853 5.834476 34 H 4.346088 2.647232 1.924676 2.497891 3.087362 35 H 4.881459 2.752514 2.166793 1.092306 2.155049 36 H 8.141565 5.731090 5.870004 4.953893 5.685170 37 H 8.568750 6.484857 6.782001 6.303493 7.067946 38 H 10.027212 8.261976 8.513447 8.264619 8.883897 39 H 8.584755 7.244506 6.919458 7.065956 7.216364 40 H 6.835261 5.128261 4.622226 4.608486 4.788852 41 H 3.891019 3.804667 2.724042 3.871316 3.833894 42 H 5.365179 6.107078 5.433258 6.185854 6.097885 43 H 4.904061 5.065634 4.698151 5.102204 5.376025 44 H 2.740761 1.090564 2.189781 2.811714 4.229969 45 H 3.310524 1.090418 2.180629 2.759270 4.195805 46 H 6.011857 4.217490 2.779041 2.168627 1.091927 47 H 6.795796 4.716811 3.511151 2.172376 1.092462 48 H 5.800210 4.242991 2.824059 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717105 3.035209 2.503634 3.719976 1.400000 22 C 5.973019 4.411914 3.775580 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537980 4.938903 3.764605 2.454499 2.420651 25 C 4.155223 3.756302 2.486662 3.721089 1.399564 26 C 3.866600 6.243136 5.750797 10.267270 6.753485 27 C 4.883230 7.243198 6.559686 10.510808 7.371003 28 C 6.139046 8.536735 7.913699 11.847680 8.752715 29 C 6.585595 8.990658 8.553621 12.890559 9.543810 30 C 5.873351 8.211420 7.955667 12.701678 9.082106 31 C 4.526570 6.845380 6.597951 11.457355 7.748652 32 H 6.796867 7.995135 7.091394 8.860802 7.165875 33 H 5.699447 7.612945 7.191135 11.224700 8.043351 34 H 2.465330 4.208088 3.188215 7.078561 3.782464 35 H 2.119893 4.265964 4.328695 9.791871 5.699093 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822893 2.753921 2.728914 4.585234 2.160664 38 H 6.860237 5.078121 4.649194 2.674220 3.403877 39 H 6.179573 5.875425 4.633397 2.675618 3.403751 40 H 3.776939 4.022122 2.685671 4.594856 2.150318 41 H 4.905701 7.147535 6.289739 9.754626 6.914166 42 H 7.651006 10.058590 9.631642 13.909763 10.615941 43 H 6.516165 8.768621 8.653596 13.591664 9.855014 44 H 3.360073 5.098162 4.953647 9.792553 6.061735 45 H 2.574937 3.925583 3.505201 8.033403 4.421393 46 H 2.772037 4.808916 4.204776 8.592070 5.104830 47 H 2.697996 4.502236 4.416597 9.465939 5.610549 48 H 3.440248 5.717167 5.413429 10.251420 6.539514 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788631 2.408002 1.386175 0.000000 26 C 8.008939 9.046843 9.005000 7.912171 6.708798 27 C 8.684992 9.588929 9.348332 8.143244 7.066450 28 C 10.068216 10.972506 10.709573 9.484586 8.431892 29 C 10.821547 11.825502 11.689687 10.520365 9.386267 30 C 10.294528 11.398768 11.425347 10.350090 9.126748 31 C 8.937435 10.065873 10.152138 9.127176 7.871693 32 H 7.919837 8.351851 8.078726 7.333163 6.846626 33 H 9.042456 9.998619 10.057703 9.169807 8.123770 34 H 5.100136 5.985508 5.825319 4.715984 3.535709 35 H 6.793246 8.061654 8.386873 7.535405 6.162835 36 H 2.942322 4.261375 5.271728 5.279895 4.280026 37 H 1.084507 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142977 1.083572 41 H 8.246936 9.035972 8.663386 7.405603 6.430579 42 H 11.899700 12.892593 12.728954 11.540093 10.427793 43 H 11.020179 12.176579 12.286726 11.258009 10.001990 44 H 6.998819 8.151626 8.473089 7.720538 6.495922 45 H 5.339601 6.428711 6.726427 6.025646 4.851439 46 H 6.463724 7.450381 7.320594 6.160135 4.928912 47 H 6.816354 7.972983 8.115180 7.141698 5.825879 48 H 7.845050 8.947095 8.939444 7.825680 6.543543 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381294 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393793 1.384208 32 H 5.574497 5.511326 6.296748 7.067132 7.117548 33 H 3.037142 3.513534 3.888544 3.882797 3.446249 34 H 3.197240 3.608349 4.992935 5.876643 5.635546 35 H 2.756840 4.038622 4.997272 5.053579 4.097527 36 H 7.296586 8.318242 9.606650 10.029989 9.206144 37 H 8.305456 9.122021 10.490556 11.129255 10.477963 38 H 10.017959 10.604743 11.989080 12.811826 12.339383 39 H 8.140774 8.187757 9.476514 10.605310 10.576453 40 H 5.904442 6.147486 7.491421 8.494933 8.326465 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409817 3.868991 3.377982 2.162604 1.083431 44 H 2.747701 3.986249 4.920857 4.979262 4.051849 45 H 3.461145 4.469736 5.690342 6.120148 5.428709 46 H 3.332329 3.678985 4.773073 5.479264 5.251508 47 H 4.011555 4.744175 5.669407 5.993674 5.430004 48 H 2.669582 3.206077 3.958827 4.274836 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988451 4.161549 0.000000 34 H 4.435701 4.992930 4.912373 0.000000 35 H 2.821875 7.126037 4.730022 3.499227 0.000000 36 H 7.842614 8.806665 8.543746 5.247737 5.211172 37 H 9.099075 8.376321 9.216742 5.630111 6.805311 38 H 10.992045 9.096549 10.832003 7.005984 8.928828 39 H 9.429568 7.383550 9.447019 5.001412 8.073492 40 H 7.129123 6.497515 7.548182 2.760968 5.623669 41 H 3.366816 5.165721 4.088568 3.167175 4.521379 42 H 3.386801 7.828425 4.644944 6.929806 6.061194 43 H 2.135332 7.911401 3.972710 6.557249 4.570008 44 H 2.816142 5.159378 2.707795 3.629716 2.568560 45 H 4.111726 4.597300 3.801689 2.534812 3.068135 46 H 4.260629 7.379391 6.166117 2.657943 3.061181 47 H 4.436040 8.580405 6.760000 3.902095 2.514657 48 H 3.080704 7.836365 5.637036 3.751635 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336815 0.000000 38 H 4.727212 2.458533 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745899 4.297045 4.956070 2.473174 0.000000 41 H 8.223258 8.795572 10.074077 7.347573 5.466935 42 H 11.093998 12.212357 13.883355 11.584456 9.516835 43 H 9.714079 11.119704 13.085302 11.536948 9.243444 44 H 5.988530 7.000876 8.948053 8.245545 6.077310 45 H 4.831406 5.443101 7.240879 6.601228 4.560231 46 H 5.819987 6.901545 8.477847 6.381162 4.040650 47 H 5.394391 7.007792 8.907636 7.552411 5.154206 48 H 6.715053 8.126548 9.938002 8.087090 5.700684 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468563 5.975999 4.531977 0.000000 45 H 4.538888 7.175200 6.084282 1.772636 0.000000 46 H 3.518189 6.439756 6.086299 4.761950 4.406864 47 H 4.912610 6.913853 6.011019 4.912792 4.850450 48 H 3.563287 5.176657 4.579747 4.426498 4.754067 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5511291201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5086758968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000002 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3288 3003. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 0.000001010 0.000000648 2 9 0.000000094 0.000001663 0.000000862 3 9 -0.000001073 0.000000083 -0.000000391 4 8 -0.000000509 0.000000116 -0.000000016 5 7 0.000000919 -0.000000548 0.000000185 6 7 0.000001130 -0.000000701 0.000000354 7 7 0.000001670 -0.000000498 0.000000294 8 7 -0.000000512 0.000000530 0.000000009 9 7 -0.000000326 -0.000002747 -0.000001853 10 6 0.000001070 -0.000001298 -0.000000516 11 6 0.000001566 -0.000000502 0.000000679 12 6 0.000000790 -0.000000258 0.000000564 13 6 -0.000000246 0.000001283 -0.000000114 14 6 -0.000000526 0.000000540 0.000000654 15 6 -0.000000957 0.000001384 0.000000008 16 6 -0.000000044 0.000000986 0.000000119 17 6 0.000000188 0.000000526 0.000000502 18 6 -0.000000065 -0.000000196 0.000000268 19 6 -0.000000041 -0.000002150 -0.000001238 20 6 0.000000026 -0.000000619 -0.000000600 21 6 0.000000366 -0.000000845 -0.000000443 22 6 0.000000078 -0.000001451 -0.000000843 23 6 -0.000000132 -0.000001868 -0.000001230 24 6 -0.000000567 -0.000001523 -0.000000821 25 6 -0.000000770 -0.000000754 -0.000000660 26 6 0.000000175 0.000000538 0.000000578 27 6 -0.000000601 0.000000368 0.000000096 28 6 -0.000000845 0.000000937 0.000000031 29 6 -0.000000127 0.000000948 0.000000256 30 6 -0.000000034 0.000001388 0.000000702 31 6 0.000000137 0.000000982 0.000000776 32 1 0.000001444 -0.000001606 -0.000000318 33 1 0.000001194 0.000000206 0.000000811 34 1 -0.000000232 -0.000000423 -0.000000222 35 1 -0.000000072 0.000001357 0.000000671 36 1 0.000000139 0.000000619 0.000000318 37 1 0.000000555 -0.000000363 0.000000159 38 1 0.000000432 -0.000001275 -0.000000596 39 1 -0.000000750 -0.000001907 -0.000001446 40 1 -0.000000696 -0.000000886 -0.000000671 41 1 -0.000000649 -0.000000105 -0.000000438 42 1 -0.000000571 0.000001179 0.000000619 43 1 0.000000078 0.000001928 0.000000984 44 1 0.000001043 0.000000569 0.000000698 45 1 0.000000908 0.000000086 0.000000439 46 1 -0.000001348 0.000000683 -0.000000250 47 1 -0.000001349 0.000001404 0.000000300 48 1 -0.000001247 0.000001211 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002747 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000563 RMS 0.000000125 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 4.50D-11 DEPred=-2.80D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00190 0.00309 0.00351 0.00536 Eigenvalues --- 0.00721 0.00855 0.00946 0.01206 0.01249 Eigenvalues --- 0.01379 0.01544 0.01728 0.01788 0.01917 Eigenvalues --- 0.01935 0.02011 0.02051 0.02126 0.02138 Eigenvalues --- 0.02176 0.02189 0.02231 0.02274 0.02326 Eigenvalues --- 0.02360 0.02542 0.02626 0.02827 0.02864 Eigenvalues --- 0.03164 0.03215 0.03428 0.04326 0.04483 Eigenvalues --- 0.04732 0.04862 0.05029 0.05211 0.05347 Eigenvalues --- 0.05593 0.05663 0.06023 0.06199 0.06935 Eigenvalues --- 0.07634 0.07901 0.08596 0.09180 0.10813 Eigenvalues --- 0.11337 0.12389 0.12804 0.13541 0.13828 Eigenvalues --- 0.14258 0.14566 0.14773 0.15182 0.15355 Eigenvalues --- 0.15660 0.15722 0.15755 0.15907 0.16456 Eigenvalues --- 0.16845 0.17789 0.18123 0.19614 0.20551 Eigenvalues --- 0.20827 0.21140 0.21483 0.21687 0.22093 Eigenvalues --- 0.22374 0.22891 0.23062 0.23453 0.24187 Eigenvalues --- 0.24497 0.25007 0.25141 0.25725 0.26442 Eigenvalues --- 0.27576 0.28183 0.28660 0.28857 0.29846 Eigenvalues --- 0.31459 0.31770 0.32284 0.32782 0.33341 Eigenvalues --- 0.33856 0.34121 0.34474 0.34701 0.34898 Eigenvalues --- 0.34940 0.35215 0.35258 0.35589 0.35604 Eigenvalues --- 0.35719 0.35836 0.36093 0.36211 0.36571 Eigenvalues --- 0.37016 0.37334 0.38124 0.38726 0.40218 Eigenvalues --- 0.40685 0.41655 0.42613 0.43855 0.44693 Eigenvalues --- 0.45046 0.45678 0.46473 0.47021 0.47590 Eigenvalues --- 0.48001 0.49449 0.49649 0.49991 0.50495 Eigenvalues --- 0.51695 0.52292 0.52873 0.55028 0.58414 Eigenvalues --- 0.61239 0.63918 1.23723 Eigenvalue 1 is 1.64D-09 Eigenvector: D56 D75 D73 D59 D62 1 0.25023 -0.24904 -0.23665 0.23551 0.22752 D54 D55 D57 D58 D60 1 0.21567 0.21117 0.20096 0.19645 0.19297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-1.05898032D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06364 0.01068 0.09688 0.57153 0.25726 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24440 0.00000 0.00000 0.00001 0.00001 1.24441 D6 -0.87052 0.00000 0.00000 0.00000 0.00001 -0.87051 D7 -2.97054 0.00000 0.00000 0.00000 0.00001 -2.97053 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06793 0.00000 0.00000 0.00000 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0.00000 -0.01459 D70 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02669 0.00000 0.00000 0.00000 0.00000 -0.02669 D73 2.83212 0.00000 -0.00001 0.00000 -0.00001 2.83212 D74 -0.30779 0.00000 -0.00001 0.00000 -0.00001 -0.30780 D75 -0.32128 0.00000 -0.00001 0.00000 -0.00001 -0.32128 D76 2.82199 0.00000 -0.00001 0.00000 -0.00001 2.82198 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02954 0.00000 0.00000 0.00000 -0.00001 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13499 0.00000 0.00000 0.00000 0.00000 -3.13498 D82 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13921 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.919196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925963 6.672888 2 9 0 -2.016733 10.808385 2.836409 3 9 0 2.401844 9.484255 -0.008815 4 8 0 1.073545 8.395185 4.459985 5 7 0 1.118794 11.162733 5.088446 6 7 0 2.141122 10.899719 5.933413 7 7 0 2.716619 12.529630 4.474695 8 7 0 -0.509362 7.358216 6.484859 9 7 0 3.786671 4.284815 11.984545 10 6 0 3.070454 11.743901 5.526151 11 6 0 1.482708 12.129600 4.227277 12 6 0 -0.105879 10.394600 5.141454 13 6 0 -0.065426 9.168567 4.188092 14 6 0 -1.363910 8.315541 4.368358 15 6 0 -1.368309 7.099394 3.430990 16 6 0 -1.496645 7.856813 5.797018 17 6 0 -2.208042 7.236947 8.038234 18 6 0 -0.889385 7.009075 7.764268 19 6 0 2.996916 4.748030 11.272878 20 6 0 0.111150 6.432790 8.681741 21 6 0 -0.107147 6.404047 10.064320 22 6 0 0.833382 5.849618 10.917480 23 6 0 2.017880 5.320599 10.392511 24 6 0 2.251802 5.352523 9.013686 25 6 0 1.302032 5.905757 8.169085 26 6 0 0.056817 9.654382 2.746428 27 6 0 1.182316 9.332434 1.990231 28 6 0 1.304655 9.809488 0.695288 29 6 0 0.340838 10.608764 0.103116 30 6 0 -0.787643 10.936447 0.846313 31 6 0 -0.908123 10.458271 2.139705 32 1 0 4.035970 11.799275 6.008446 33 1 0 0.825727 12.505551 3.456192 34 1 0 0.919308 7.960265 5.317114 35 1 0 -2.220495 8.950641 4.131629 36 1 0 -2.756234 7.023438 8.943613 37 1 0 -1.010044 6.833119 10.484833 38 1 0 0.659241 5.832705 11.987172 39 1 0 3.171012 4.943619 8.610104 40 1 0 1.477351 5.927336 7.100008 41 1 0 1.958705 8.715599 2.422271 42 1 0 0.471864 10.964778 -0.911443 43 1 0 -1.573583 11.558396 0.434850 44 1 0 -0.944854 11.045781 4.893639 45 1 0 -0.215956 10.058806 6.173024 46 1 0 -0.485707 6.482547 3.612152 47 1 0 -2.261908 6.493574 3.598130 48 1 0 -1.360938 7.421086 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896694 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652291 4.243742 4.787550 0.000000 5 N 5.466607 3.876694 5.517751 2.838368 0.000000 6 N 5.978003 5.185319 6.114049 3.095707 1.352147 7 N 7.655808 5.296346 5.429112 4.448994 2.190467 8 N 2.553427 5.242807 7.427178 2.771464 4.367518 9 N 9.349801 12.646141 13.145061 8.993064 10.098491 10 C 7.255487 5.830041 6.015720 4.042060 2.082864 11 C 6.608513 3.990765 5.078104 3.763963 1.344945 12 C 4.094846 3.022551 5.800231 2.419317 1.446603 13 C 4.035060 2.885074 4.878638 1.403317 2.487913 14 C 2.848249 2.997886 5.891217 2.440476 3.845627 15 C 3.718698 3.811902 5.633283 2.949671 5.044162 16 C 1.734157 4.212776 7.180145 2.946757 4.274541 17 C 1.718465 6.312745 9.542350 4.991412 5.931348 18 C 2.540034 6.323723 8.796563 4.085667 5.333449 19 C 8.192888 11.534236 12.250002 7.963455 9.106205 20 C 3.986616 7.605368 9.491285 4.753990 6.024905 21 C 4.705213 8.676832 10.828240 6.063599 6.993379 22 C 6.079431 9.900315 11.621299 6.945274 7.892294 23 C 6.761657 10.172934 11.210310 6.748312 7.941788 24 C 6.292604 9.281464 9.924679 5.601988 7.102799 25 C 4.975589 7.967898 8.994070 4.472905 6.095877 26 C 5.262922 2.374748 3.622079 2.357030 2.981269 27 C 6.428713 3.623307 2.346590 2.643852 3.599023 28 C 7.598589 4.076004 1.343638 4.028227 4.600614 29 C 7.839996 3.615090 2.350488 4.941568 5.075983 30 C 6.918824 2.342550 3.607344 4.793814 4.656329 31 C 5.594986 1.355356 4.064570 3.683345 3.646880 32 H 8.051895 6.904990 6.651099 4.770904 3.124341 33 H 6.774435 3.368098 4.859902 4.238410 2.133846 34 H 4.139535 4.783933 5.734630 0.973454 3.216813 35 H 2.846544 2.273836 6.228487 3.356642 4.118216 36 H 2.454836 7.222925 10.621081 6.054074 6.856524 37 H 4.433106 8.678396 11.348399 6.563549 7.238681 38 H 6.778875 10.754287 12.659944 7.962191 8.729995 39 H 7.115261 9.728501 9.772143 5.791042 7.435796 40 H 4.914254 7.362848 8.002608 3.636352 5.619994 41 H 6.572546 4.511692 2.587931 2.244649 3.715159 42 H 8.874298 4.501551 2.594514 5.984736 6.037911 43 H 7.356556 2.554678 4.505875 5.763236 5.390861 44 H 4.133862 2.331840 6.137818 3.359709 2.076119 45 H 3.536095 3.864928 6.737813 2.713844 2.043654 46 H 4.210921 4.653890 5.519022 2.609266 5.163139 47 H 3.469663 4.388386 6.610962 3.934993 5.954094 48 H 4.613223 3.479321 4.914872 3.342473 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457735 6.418040 0.000000 9 N 9.114878 11.203564 7.625500 0.000000 10 C 1.319911 1.359460 5.741815 9.892512 0.000000 11 C 2.203863 1.320521 5.641908 11.270497 2.087289 12 C 2.435438 3.601308 3.344721 9.965406 3.472419 13 C 3.303315 4.372489 2.957970 9.973684 4.272762 14 C 4.627377 5.866905 2.475136 10.039001 5.723436 15 C 5.746364 6.874840 3.182906 10.375885 6.757497 16 C 4.744600 6.429258 1.302478 8.885836 6.003434 17 C 6.063118 8.060000 2.305037 7.760480 7.381444 18 C 5.260524 7.368927 1.379567 6.862786 6.565674 19 C 8.190577 10.336691 6.483224 1.159634 9.053866 20 C 5.623838 7.852335 2.463278 5.388114 6.850046 21 C 6.506164 8.760156 3.726226 4.831173 7.694555 22 C 7.214890 9.469880 4.871033 3.508441 8.295390 23 C 7.143201 9.353016 5.080215 2.595389 8.127003 24 C 6.346000 8.504667 4.247563 3.510247 7.326855 25 C 5.535518 7.715263 2.868345 4.833076 6.648033 26 C 4.006503 4.281180 4.423664 11.317548 4.601625 27 C 4.350216 4.329978 5.192398 11.495541 4.677924 28 C 5.415370 4.865874 6.543586 12.811314 5.495201 29 C 6.108849 5.333363 7.212180 13.893684 6.176459 30 C 5.870059 5.289919 6.683889 13.756045 6.118642 31 C 4.887227 4.783457 5.352543 12.532898 5.380515 32 H 2.098876 2.150930 6.372599 9.604324 1.080692 33 H 3.231962 2.147882 6.119669 12.209853 3.147005 34 H 3.242382 4.981877 1.940925 8.135438 4.357411 35 H 5.105785 6.107533 3.316848 10.932716 6.143382 36 H 6.933322 8.957762 3.347534 7.717313 8.240881 37 H 6.868952 9.080750 4.065243 5.634844 8.084230 38 H 8.032347 10.272240 5.828230 3.489525 9.083005 39 H 6.610634 8.651916 4.887955 3.492837 7.467577 40 H 5.150352 7.212374 2.524451 5.647083 6.232771 41 H 4.139054 4.397012 4.943527 10.696279 4.476680 42 H 7.045758 6.041371 8.287060 14.896857 6.985865 43 H 6.668364 5.972392 7.441551 14.663995 6.893680 44 H 3.259710 3.972872 4.039774 10.880209 4.124336 45 H 2.514034 4.193959 2.734322 9.117773 3.749465 46 H 5.639139 6.896817 3.003298 9.652990 6.632610 47 H 6.652394 7.873251 3.486005 10.573358 7.727697 48 H 6.077921 6.861592 4.185708 11.333297 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341552 1.553606 0.000000 14 C 4.761321 2.550059 1.564036 0.000000 15 C 5.836553 3.921454 2.559724 1.535478 0.000000 16 C 5.440344 2.967213 2.521454 1.506360 2.487618 17 C 7.216861 4.772965 4.810982 3.917130 4.685164 18 C 6.660098 4.353712 4.258092 3.669363 4.360599 19 C 10.316050 8.894124 8.894565 8.911584 9.277894 20 C 7.360507 5.317581 5.263890 4.932121 5.495775 21 C 8.329505 6.337122 6.494179 6.138179 6.787864 22 C 9.198838 7.409557 7.556980 7.334839 7.902969 23 C 9.201033 7.604566 7.592222 7.529714 7.943120 24 C 8.332465 6.780514 6.574047 6.590289 6.879190 25 C 7.369309 5.594503 5.325803 5.230662 5.568216 26 C 3.217574 2.512080 1.526223 2.538035 3.004593 27 C 3.594266 3.566209 2.532648 3.629439 3.683469 28 C 4.229606 4.701101 3.806255 4.779598 4.687581 29 C 4.541532 5.062635 4.350430 5.133939 5.129484 30 C 4.243704 4.382538 3.848959 4.427870 4.662693 31 C 3.587112 3.107756 2.563077 3.125048 3.627843 32 H 3.130626 4.458665 5.201515 6.632118 7.611728 33 H 1.080525 2.857292 3.530623 4.814846 5.834464 34 H 4.346092 2.647234 1.924677 2.497887 3.087354 35 H 4.881459 2.752520 2.166796 1.092306 2.155048 36 H 8.141581 5.731102 5.870009 4.953893 5.685167 37 H 8.568753 6.484856 6.782003 6.303495 7.067952 38 H 10.027210 8.261969 8.513446 8.264619 8.883902 39 H 8.584746 7.244497 6.919459 7.065959 7.216372 40 H 6.835253 5.128254 4.622228 4.608491 4.788861 41 H 3.891018 3.804669 2.724042 3.871313 3.833882 42 H 5.365171 6.107082 5.433259 6.185857 6.097881 43 H 4.904048 5.065639 4.698153 5.102211 5.376029 44 H 2.740759 1.090564 2.189777 2.811714 4.229968 45 H 3.310525 1.090418 2.180629 2.759273 4.195806 46 H 6.011841 4.217486 2.779036 2.168630 1.091928 47 H 6.795791 4.716812 3.511151 2.172377 1.092462 48 H 5.800207 4.242996 2.824066 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365958 0.000000 19 C 7.735739 6.614320 5.703158 0.000000 20 C 3.596452 2.537602 1.474765 4.228481 0.000000 21 C 4.717106 3.035212 2.503636 3.719975 1.400002 22 C 5.973021 4.411916 3.775581 2.453709 2.420793 23 C 6.316868 5.203214 4.267412 1.435755 2.792727 24 C 5.537984 4.938904 3.764607 2.454498 2.420651 25 C 4.155227 3.756303 2.486664 3.721088 1.399564 26 C 3.866601 6.243140 5.750797 10.267270 6.753485 27 C 4.883228 7.243199 6.559683 10.510808 7.371000 28 C 6.139045 8.536736 7.913697 11.847680 8.752713 29 C 6.585598 8.990663 8.553622 12.890560 9.543810 30 C 5.873356 8.211428 7.955671 12.701679 9.082108 31 C 4.526575 6.845389 6.597955 11.457357 7.748655 32 H 6.796877 7.995159 7.091407 8.860810 7.165883 33 H 5.699443 7.612953 7.191132 11.224695 8.043346 34 H 2.465327 4.208088 3.188212 7.078563 3.782462 35 H 2.119892 4.265965 4.328694 9.791872 5.699093 36 H 3.490292 1.079728 2.208209 6.610725 2.939274 37 H 4.822897 2.753929 2.728918 4.585231 2.160666 38 H 6.860237 5.078122 4.649194 2.674221 3.403877 39 H 6.179577 5.875425 4.633398 2.675618 3.403751 40 H 3.776944 4.022122 2.685673 4.594855 2.150318 41 H 4.905698 7.147533 6.289735 9.754626 6.914162 42 H 7.651008 10.058595 9.631643 13.909764 10.615941 43 H 6.516171 8.768631 8.653601 13.591666 9.855017 44 H 3.360072 5.098170 4.953643 9.792544 6.061728 45 H 2.574940 3.925596 3.505200 8.033393 4.421386 46 H 2.772046 4.808924 4.204789 8.592086 5.104845 47 H 2.697992 4.502225 4.416590 9.465935 5.610544 48 H 3.440249 5.717164 5.413433 10.251433 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398891 0.000000 25 C 2.413710 2.788631 2.408002 1.386175 0.000000 26 C 8.008940 9.046844 9.005000 7.912172 6.708797 27 C 8.684992 9.588928 9.348332 8.143244 7.066448 28 C 10.068216 10.972506 10.709573 9.484586 8.431890 29 C 10.821548 11.825503 11.689688 10.520366 9.386267 30 C 10.294531 11.398770 11.425349 10.350092 9.126750 31 C 8.937439 10.065876 10.152141 9.127179 7.871696 32 H 7.919850 8.351863 8.078735 7.333167 6.846630 33 H 9.042453 9.998616 10.057698 9.169800 8.123762 34 H 5.100137 5.985509 5.825320 4.715984 3.535707 35 H 6.793247 8.061655 8.386875 7.535408 6.162837 36 H 2.942327 4.261378 5.271729 5.279894 4.280026 37 H 1.084507 2.133700 3.385937 3.872477 3.401233 38 H 2.147357 1.083905 2.156640 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147858 40 H 3.394854 3.872187 3.391294 2.142976 1.083572 41 H 8.246934 9.035971 8.663385 7.405601 6.430575 42 H 11.899701 12.892594 12.728955 11.540093 10.427792 43 H 11.020183 12.176582 12.286729 11.258012 10.001993 44 H 6.998813 8.151619 8.473080 7.720530 6.495913 45 H 5.339596 6.428704 6.726418 6.025636 4.851429 46 H 6.463740 7.450397 7.320610 6.160152 4.928928 47 H 6.816350 7.972979 8.115176 7.141696 5.825876 48 H 7.845058 8.947104 8.939457 7.825695 6.543556 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824643 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394798 2.379031 2.720964 2.393794 1.384208 32 H 5.574494 5.511325 6.296744 7.067123 7.117537 33 H 3.037129 3.513527 3.888537 3.882787 3.446233 34 H 3.197241 3.608347 4.992934 5.876643 5.635547 35 H 2.756844 4.038623 4.997274 5.053585 4.097535 36 H 7.296591 8.318243 9.606652 10.029995 9.206153 37 H 8.305458 9.122022 10.490557 11.129259 10.477968 38 H 10.017958 10.604742 11.989079 12.811826 12.339383 39 H 8.140774 8.187756 9.476513 10.605310 10.576454 40 H 5.904443 6.147484 7.491420 8.494935 8.326469 41 H 2.145592 1.081631 2.146357 3.402947 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986250 4.920860 4.979267 4.051854 45 H 3.461145 4.469736 5.690344 6.120151 5.428713 46 H 3.332319 3.678965 4.773052 5.479249 5.251500 47 H 4.011558 4.744170 5.669405 5.993680 5.430016 48 H 2.669589 3.206081 3.958829 4.274839 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419463 0.000000 33 H 2.988433 4.161548 0.000000 34 H 4.435703 4.992947 4.912373 0.000000 35 H 2.821884 7.126045 4.730019 3.499225 0.000000 36 H 7.842624 8.806694 8.543758 5.247738 5.211173 37 H 9.099081 8.376336 9.216742 5.630113 6.805313 38 H 10.992047 9.096561 10.831999 7.005985 8.928827 39 H 9.429570 7.383549 9.447009 5.001411 8.073495 40 H 7.129128 6.497516 7.548173 2.760965 5.623674 41 H 3.366817 5.165727 4.088566 3.167173 4.521378 42 H 3.386801 7.828416 4.644937 6.929806 6.061198 43 H 2.135331 7.911389 3.972694 6.557251 4.570017 44 H 2.816144 5.159376 2.707793 3.629716 2.568566 45 H 4.111730 4.597303 3.801689 2.534814 3.068143 46 H 4.260624 7.379389 6.166098 2.657933 3.061182 47 H 4.436052 8.580406 6.759994 3.902080 2.514660 48 H 3.080710 7.836375 5.637029 3.751637 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727215 2.458529 0.000000 39 H 6.290399 4.956415 4.301634 0.000000 40 H 4.745899 4.297047 4.956070 2.473172 0.000000 41 H 8.223257 8.795572 10.074076 7.347571 5.466930 42 H 11.094003 12.212361 13.883355 11.584456 9.516836 43 H 9.714091 11.119710 13.085304 11.536951 9.243449 44 H 5.988542 7.000872 8.948044 8.245535 6.077303 45 H 4.831422 5.443099 7.240871 6.601216 4.560223 46 H 5.819994 6.901563 8.477863 6.381177 4.040667 47 H 5.394378 7.007791 8.907631 7.552409 5.154206 48 H 6.715048 8.126556 9.938010 8.087106 5.700700 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976004 4.531983 0.000000 45 H 4.538888 7.175204 6.084287 1.772635 0.000000 46 H 3.518165 6.439739 6.086293 4.761946 4.406865 47 H 4.912597 6.913857 6.011036 4.912796 4.850452 48 H 3.563289 5.176658 4.579751 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507330026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082797675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000007 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3211 2714. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000053 0.000001407 0.000000994 2 9 0.000000298 0.000001524 0.000001326 3 9 -0.000001121 0.000000402 -0.000000147 4 8 -0.000000400 -0.000000023 -0.000000550 5 7 -0.000000354 -0.000000750 0.000000473 6 7 0.000001585 -0.000001223 -0.000000008 7 7 0.000001270 -0.000001565 0.000000502 8 7 0.000000128 -0.000000291 0.000000155 9 7 -0.000000182 -0.000002835 -0.000001454 10 6 0.000002030 -0.000000232 -0.000000111 11 6 0.000001652 0.000000436 0.000000344 12 6 0.000000889 0.000000601 -0.000000036 13 6 0.000000071 0.000000134 0.000000347 14 6 -0.000000004 0.000000998 -0.000000510 15 6 -0.000001218 0.000000814 0.000000018 16 6 -0.000000234 0.000000595 0.000000255 17 6 0.000000762 0.000000338 0.000000205 18 6 -0.000000423 0.000000040 0.000000855 19 6 0.000000198 -0.000002277 -0.000001533 20 6 -0.000000269 -0.000000709 -0.000000037 21 6 0.000000520 -0.000000609 -0.000001291 22 6 -0.000000037 -0.000001170 -0.000000751 23 6 -0.000000325 -0.000001773 -0.000000701 24 6 -0.000000441 -0.000001451 -0.000001589 25 6 -0.000001168 -0.000000761 -0.000000281 26 6 -0.000000085 0.000000747 0.000000023 27 6 -0.000000789 0.000000568 0.000000053 28 6 -0.000000439 0.000000174 -0.000000044 29 6 -0.000000314 0.000001091 0.000000605 30 6 -0.000000134 0.000001371 0.000000536 31 6 0.000000093 0.000000548 0.000001065 32 1 0.000001264 -0.000001794 -0.000000241 33 1 0.000001231 0.000000060 0.000000807 34 1 -0.000000293 -0.000000111 -0.000000034 35 1 -0.000000103 0.000001712 0.000000629 36 1 0.000000235 0.000000651 0.000000314 37 1 0.000000303 -0.000000373 -0.000000147 38 1 0.000000527 -0.000001530 -0.000000669 39 1 -0.000000841 -0.000001900 -0.000001316 40 1 -0.000000649 -0.000000748 -0.000000992 41 1 -0.000000637 -0.000000026 -0.000000399 42 1 -0.000000446 0.000001256 0.000000338 43 1 0.000000066 0.000001876 0.000001049 44 1 0.000000649 0.000000910 0.000000814 45 1 0.000001027 0.000000017 0.000000597 46 1 -0.000001417 0.000000952 -0.000000081 47 1 -0.000001402 0.000001477 0.000000309 48 1 -0.000001129 0.000001453 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001086 RMS 0.000000218 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 9.91D-11 DEPred=-2.92D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00238 0.00415 0.00503 0.00746 Eigenvalues --- 0.00792 0.00905 0.01007 0.01157 0.01281 Eigenvalues --- 0.01573 0.01663 0.01671 0.01788 0.01918 Eigenvalues --- 0.01940 0.01960 0.02066 0.02109 0.02125 Eigenvalues --- 0.02168 0.02189 0.02252 0.02268 0.02314 Eigenvalues --- 0.02348 0.02453 0.02537 0.02850 0.03075 Eigenvalues --- 0.03169 0.03309 0.03607 0.04366 0.04570 Eigenvalues --- 0.04615 0.04891 0.05077 0.05241 0.05395 Eigenvalues --- 0.05656 0.05830 0.06076 0.06626 0.06770 Eigenvalues --- 0.07455 0.07976 0.08449 0.08755 0.11393 Eigenvalues --- 0.11741 0.12827 0.12882 0.13415 0.14053 Eigenvalues --- 0.14191 0.14521 0.14763 0.15170 0.15224 Eigenvalues --- 0.15561 0.15685 0.15854 0.15925 0.16394 Eigenvalues --- 0.17552 0.17584 0.18435 0.19275 0.19938 Eigenvalues --- 0.20998 0.21057 0.21493 0.21591 0.21782 Eigenvalues --- 0.22256 0.22331 0.22914 0.23435 0.23815 Eigenvalues --- 0.24518 0.24700 0.25483 0.25735 0.26783 Eigenvalues --- 0.27487 0.28342 0.28651 0.29678 0.29955 Eigenvalues --- 0.30577 0.32148 0.32605 0.32866 0.33404 Eigenvalues --- 0.33876 0.34122 0.34204 0.34446 0.34805 Eigenvalues --- 0.34997 0.35212 0.35358 0.35463 0.35607 Eigenvalues --- 0.35769 0.35874 0.35967 0.36158 0.36443 Eigenvalues --- 0.36869 0.37177 0.37744 0.39382 0.40120 Eigenvalues --- 0.40624 0.41803 0.42957 0.43676 0.43993 Eigenvalues --- 0.45139 0.45539 0.46391 0.46602 0.47295 Eigenvalues --- 0.48237 0.48615 0.49660 0.49946 0.50557 Eigenvalues --- 0.51951 0.52387 0.52753 0.54004 0.57779 Eigenvalues --- 0.61417 0.63499 1.23915 Eigenvalue 1 is 5.35D-09 Eigenvector: D59 D58 D62 D61 D57 1 0.24413 0.24346 0.22828 0.22760 0.22333 D60 D56 D55 D16 D65 1 0.20747 0.19672 0.19605 -0.18910 -0.17937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-2.44898868D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22575 0.19638 0.23047 -0.09982 0.44722 Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00001 0.00001 1.93029 A19 1.91786 0.00000 0.00000 0.00000 -0.00001 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 -0.00001 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00001 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.115682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925971 6.672888 2 9 0 -2.016738 10.808385 2.836407 3 9 0 2.401841 9.484250 -0.008811 4 8 0 1.073543 8.395189 4.459978 5 7 0 1.118783 11.162727 5.088460 6 7 0 2.141105 10.899711 5.933437 7 7 0 2.716614 12.529622 4.474718 8 7 0 -0.509367 7.358194 6.484845 9 7 0 3.786677 4.284833 11.984545 10 6 0 3.070442 11.743892 5.526176 11 6 0 1.482708 12.129592 4.227292 12 6 0 -0.105888 10.394594 5.141461 13 6 0 -0.065430 9.168567 4.188090 14 6 0 -1.363912 8.315539 4.368348 15 6 0 -1.368305 7.099393 3.430979 16 6 0 -1.496647 7.856802 5.797009 17 6 0 -2.208037 7.236955 8.038232 18 6 0 -0.889385 7.009068 7.764259 19 6 0 2.996923 4.748043 11.272871 20 6 0 0.111150 6.432788 8.681734 21 6 0 -0.107132 6.404075 10.064313 22 6 0 0.833399 5.849651 10.917476 23 6 0 2.017884 5.320605 10.392505 24 6 0 2.251792 5.352502 9.013676 25 6 0 1.302022 5.905735 8.169076 26 6 0 0.056816 9.654386 2.746428 27 6 0 1.182314 9.332439 1.990234 28 6 0 1.304654 9.809486 0.695291 29 6 0 0.340840 10.608763 0.103118 30 6 0 -0.787642 10.936448 0.846312 31 6 0 -0.908126 10.458271 2.139705 32 1 0 4.035953 11.799263 6.008478 33 1 0 0.825733 12.505542 3.456203 34 1 0 0.919305 7.960252 5.317097 35 1 0 -2.220496 8.950640 4.131621 36 1 0 -2.756223 7.023463 8.943618 37 1 0 -1.010019 6.833170 10.484823 38 1 0 0.659274 5.832760 11.987170 39 1 0 3.170997 4.943585 8.610097 40 1 0 1.477331 5.927299 7.099998 41 1 0 1.958705 8.715607 2.422277 42 1 0 0.471869 10.964779 -0.911440 43 1 0 -1.573579 11.558401 0.434849 44 1 0 -0.944866 11.045777 4.893658 45 1 0 -0.215957 10.058787 6.173027 46 1 0 -0.485712 6.482538 3.612163 47 1 0 -2.261915 6.493584 3.598099 48 1 0 -1.360905 7.421089 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727213 5.419635 0.000000 4 O 4.652291 4.243741 4.787536 0.000000 5 N 5.466585 3.876699 5.517761 2.838362 0.000000 6 N 5.977978 5.185325 6.114067 3.095707 1.352149 7 N 7.655787 5.296351 5.429125 4.448981 2.190467 8 N 2.553430 5.242813 7.427167 2.771470 4.367521 9 N 9.349801 12.646137 13.145048 8.993065 10.098469 10 C 7.255463 5.830045 6.015736 4.042053 2.082864 11 C 6.608496 3.990773 5.078110 3.763951 1.344946 12 C 4.094828 3.022556 5.800235 2.419317 1.446602 13 C 4.035055 2.885074 4.878633 1.403316 2.487911 14 C 2.848254 2.997884 5.891205 2.440477 3.845622 15 C 3.718710 3.811903 5.633268 2.949669 5.044158 16 C 1.734159 4.212778 7.180135 2.946759 4.274536 17 C 1.718467 6.312740 9.542337 4.991410 5.931321 18 C 2.540035 6.323722 8.796551 4.085668 5.333434 19 C 8.192886 11.534230 12.249984 7.963452 9.106180 20 C 3.986615 7.605366 9.491272 4.753991 6.024887 21 C 4.705211 8.676818 10.828216 6.063588 6.993337 22 C 6.079430 9.900303 11.621276 6.945265 7.892253 23 C 6.761657 10.172930 11.210296 6.748312 7.941767 24 C 6.292603 9.281468 9.924673 5.601998 7.102798 25 C 4.975589 7.967904 8.994065 4.472917 6.095878 26 C 5.262919 2.374750 3.622075 2.357025 2.981271 27 C 6.428708 3.623308 2.346587 2.643843 3.599027 28 C 7.598583 4.076006 1.343636 4.028216 4.600624 29 C 7.839991 3.615092 2.350486 4.941558 5.075992 30 C 6.918821 2.342553 3.607343 4.793808 4.656337 31 C 5.594981 1.355358 4.064569 3.683339 3.646885 32 H 8.051868 6.904994 6.651118 4.770896 3.124339 33 H 6.774421 3.368105 4.859901 4.238393 2.133844 34 H 4.139536 4.783934 5.734612 0.973454 3.216817 35 H 2.846547 2.273832 6.228477 3.356641 4.118210 36 H 2.454835 7.222915 10.621068 6.054070 6.856488 37 H 4.433099 8.678369 11.348364 6.563527 7.238619 38 H 6.778876 10.754271 12.659916 7.962178 8.729943 39 H 7.115263 9.728513 9.772144 5.791059 7.435808 40 H 4.914252 7.362861 8.002610 3.636375 5.620013 41 H 6.572542 4.511693 2.587928 2.244639 3.715157 42 H 8.874294 4.501553 2.594513 5.984725 6.037920 43 H 7.356555 2.554681 4.505874 5.763231 5.390868 44 H 4.133839 2.331855 6.137835 3.359713 2.076119 45 H 3.536077 3.864938 6.737810 2.713836 2.043649 46 H 4.210915 4.653900 5.519029 2.609272 5.163140 47 H 3.469688 4.388370 6.610938 3.934999 5.954090 48 H 4.613242 3.479325 4.914834 3.342448 5.238863 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457735 6.418039 0.000000 9 N 9.114847 11.203530 7.625498 0.000000 10 C 1.319912 1.359459 5.741814 9.892476 0.000000 11 C 2.203866 1.320518 5.641910 11.270470 2.087286 12 C 2.435436 3.601306 3.344728 9.965392 3.472417 13 C 3.303316 4.372483 2.957975 9.973680 4.272758 14 C 4.627375 5.866898 2.475140 10.039004 5.723431 15 C 5.746362 6.874834 3.182900 10.375888 6.757492 16 C 4.744592 6.429251 1.302479 8.885835 6.003426 17 C 6.063083 8.059971 2.305036 7.760477 7.381412 18 C 5.260503 7.368909 1.379566 6.862785 6.565653 19 C 8.190543 10.336654 6.483220 1.159635 9.053828 20 C 5.623812 7.852312 2.463277 5.388113 6.850020 21 C 6.506110 8.760105 3.726222 4.831172 7.694499 22 C 7.214836 9.469828 4.871030 3.508439 8.295333 23 C 7.143171 9.352986 5.080213 2.595389 8.126970 24 C 6.345995 8.504660 4.247562 3.510249 7.326848 25 C 5.535516 7.715259 2.868344 4.833077 6.648030 26 C 4.006510 4.281179 4.423666 11.317542 4.601627 27 C 4.350227 4.329979 5.192395 11.495533 4.677929 28 C 5.415387 4.865885 6.543581 12.811303 5.495214 29 C 6.108864 5.333374 7.212176 13.893674 6.176471 30 C 5.870072 5.289928 6.683891 13.756039 6.118652 31 C 4.887237 4.783463 5.352545 12.532892 5.380521 32 H 2.098874 2.150931 6.372594 9.604278 1.080691 33 H 3.231962 2.147878 6.119669 12.209826 3.147001 34 H 3.242390 4.981873 1.940931 8.135440 4.357412 35 H 5.105780 6.107526 3.316853 10.932717 6.143376 36 H 6.933276 8.957723 3.347532 7.717310 8.240836 37 H 6.868877 9.080679 4.065234 5.634844 8.084153 38 H 8.032279 10.272173 5.828228 3.489518 9.082932 39 H 6.610645 8.651923 4.887955 3.492838 7.467587 40 H 5.150373 7.212391 2.524448 5.647085 6.232790 41 H 4.139061 4.397004 4.943522 10.696270 4.476679 42 H 7.045773 6.041383 8.287057 14.896847 6.985878 43 H 6.668374 5.972400 7.441555 14.663990 6.893689 44 H 3.259708 3.972875 4.039779 10.880190 4.124335 45 H 2.514021 4.193954 2.734323 9.117749 3.749455 46 H 5.639140 6.896819 3.003271 9.652979 6.632610 47 H 6.652394 7.873243 3.486012 10.573387 7.727693 48 H 6.077904 6.861569 4.185696 11.333286 6.940953 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341547 1.553607 0.000000 14 C 4.761317 2.550058 1.564035 0.000000 15 C 5.836548 3.921453 2.559723 1.535477 0.000000 16 C 5.440340 2.967211 2.521454 1.506363 2.487617 17 C 7.216838 4.772944 4.810975 3.917134 4.685173 18 C 6.660084 4.353702 4.258089 3.669367 4.360600 19 C 10.316021 8.894108 8.894557 8.911585 9.277894 20 C 7.360489 5.317569 5.263886 4.932125 5.495777 21 C 8.329463 6.337091 6.494163 6.138176 6.787867 22 C 9.198795 7.409529 7.556966 7.334838 7.902973 23 C 9.201009 7.604553 7.592217 7.529717 7.943122 24 C 8.332461 6.780516 6.574051 6.590294 6.879188 25 C 7.369308 5.594507 5.325809 5.230668 5.568215 26 C 3.217572 2.512083 1.526222 2.538031 3.004592 27 C 3.594264 3.566213 2.532646 3.629433 3.683463 28 C 4.229613 4.701107 3.806252 4.779589 4.687570 29 C 4.541541 5.062641 4.350427 5.133930 5.129475 30 C 4.243714 4.382544 3.848957 4.427865 4.662689 31 C 3.587119 3.107761 2.563076 3.125043 3.627839 32 H 3.130624 4.458662 5.201511 6.632111 7.611720 33 H 1.080524 2.857291 3.530613 4.814839 5.834457 34 H 4.346089 2.647242 1.924677 2.497885 3.087341 35 H 4.881455 2.752516 2.166793 1.092305 2.155052 36 H 8.141549 5.731073 5.869999 4.953896 5.685180 37 H 8.568692 6.484807 6.781974 6.303485 7.067953 38 H 10.027155 8.261933 8.513427 8.264618 8.883908 39 H 8.584754 7.244509 6.919471 7.065968 7.216372 40 H 6.835269 5.128272 4.622243 4.608498 4.788856 41 H 3.891008 3.804669 2.724040 3.871309 3.833879 42 H 5.365179 6.107088 5.433256 6.185848 6.097873 43 H 4.904056 5.065645 4.698153 5.102208 5.376029 44 H 2.740768 1.090564 2.189784 2.811717 4.229974 45 H 3.310526 1.090418 2.180625 2.759272 4.195801 46 H 6.011845 4.217487 2.779043 2.168627 1.091928 47 H 6.795783 4.716810 3.511149 2.172375 1.092461 48 H 5.800189 4.242987 2.824050 2.173737 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614316 5.703155 0.000000 20 C 3.596451 2.537599 1.474764 4.228480 0.000000 21 C 4.717102 3.035209 2.503635 3.719974 1.400000 22 C 5.973019 4.411914 3.775581 2.453708 2.420793 23 C 6.316866 5.203210 4.267410 1.435754 2.792726 24 C 5.537983 4.938899 3.764604 2.454496 2.420651 25 C 4.155227 3.756298 2.486660 3.721086 1.399563 26 C 3.866601 6.243133 5.750794 10.267261 6.753480 27 C 4.883224 7.243191 6.559677 10.510796 7.370993 28 C 6.139039 8.536726 7.913688 11.847666 8.752703 29 C 6.585593 8.990655 8.553615 12.890546 9.543802 30 C 5.873356 8.211423 7.955668 12.701670 9.082104 31 C 4.526574 6.845383 6.597951 11.457348 7.748650 32 H 6.796866 7.995121 7.091381 8.860762 7.165851 33 H 5.699439 7.612933 7.191119 11.224666 8.043328 34 H 2.465328 4.208087 3.188214 7.078561 3.782465 35 H 2.119895 4.265967 4.328697 9.791871 5.699094 36 H 3.490291 1.079727 2.208208 6.610722 2.939271 37 H 4.822886 2.753924 2.728913 4.585232 2.160662 38 H 6.860235 5.078124 4.649196 2.674217 3.403877 39 H 6.179579 5.875422 4.633396 2.675613 3.403751 40 H 3.776944 4.022116 2.685667 4.594853 2.150315 41 H 4.905693 7.147524 6.289726 9.754613 6.914153 42 H 7.651004 10.058588 9.631636 13.909749 10.615933 43 H 6.516173 8.768629 8.653600 13.591658 9.855015 44 H 3.360070 5.098144 4.953630 9.792523 6.061712 45 H 2.574936 3.925570 3.505183 8.033368 4.421365 46 H 2.772029 4.808912 4.204770 8.592070 5.104828 47 H 2.698000 4.502254 4.416611 9.465961 5.610568 48 H 3.440247 5.717175 5.413430 10.251419 6.539516 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788219 2.425582 1.398892 0.000000 25 C 2.413707 2.788630 2.408002 1.386175 0.000000 26 C 8.008923 9.046829 9.004995 7.912175 6.708802 27 C 8.684973 9.588911 9.348323 8.143244 7.066450 28 C 10.068195 10.972486 10.709562 9.484583 8.431889 29 C 10.821529 11.825485 11.689678 10.520364 9.386267 30 C 10.294515 11.398755 11.425343 10.350094 9.126754 31 C 8.937422 10.065861 10.152135 9.127181 7.871699 32 H 7.919786 8.351796 8.078694 7.333156 6.846622 33 H 9.042414 9.998576 10.057674 9.169794 8.123759 34 H 5.100130 5.985504 5.825322 4.715992 3.535717 35 H 6.793242 8.061652 8.386876 7.535411 6.162842 36 H 2.942326 4.261377 5.271726 5.279890 4.280021 37 H 1.084507 2.133702 3.385936 3.872475 3.401228 38 H 2.147360 1.083905 2.156636 3.407114 3.872504 39 H 3.872196 3.407245 2.156106 1.083987 2.147860 40 H 3.394850 3.872185 3.391295 2.142976 1.083571 41 H 8.246913 9.035952 8.663375 7.405600 6.430576 42 H 11.899681 12.892575 12.728944 11.540091 10.427792 43 H 11.020169 12.176569 12.286725 11.258015 10.001998 44 H 6.998777 8.151585 8.473063 7.720528 6.495914 45 H 5.339557 6.428667 6.726396 6.025628 4.851423 46 H 6.463724 7.450383 7.320596 6.160135 4.928910 47 H 6.816380 7.973011 8.115202 7.141715 5.825894 48 H 7.845053 8.947099 8.939446 7.825680 6.543543 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385431 0.000000 29 C 2.824640 2.428639 1.385081 0.000000 30 C 2.442792 2.786060 2.381292 1.390391 0.000000 31 C 1.394797 2.379029 2.720965 2.393794 1.384209 32 H 5.574496 5.511331 6.296759 7.067137 7.117547 33 H 3.037121 3.513517 3.888537 3.882792 3.446240 34 H 3.197235 3.608336 4.992921 5.876632 5.635541 35 H 2.756840 4.038618 4.997266 5.053578 4.097531 36 H 7.296582 8.318233 9.606641 10.029985 9.206146 37 H 8.305429 9.121991 10.490525 11.129228 10.477941 38 H 10.017938 10.604719 11.989053 12.811802 12.339364 39 H 8.140785 8.187764 9.476518 10.605315 10.576464 40 H 5.904456 6.147495 7.491426 8.494942 8.326479 41 H 2.145591 1.081631 2.146355 3.402944 3.867587 42 H 3.907607 3.404258 2.147048 1.083164 2.162606 43 H 3.409818 3.868989 3.377981 2.162604 1.083431 44 H 2.747714 3.986264 4.920878 4.979286 4.051873 45 H 3.461145 4.469733 5.690343 6.120155 5.428720 46 H 3.332334 3.678981 4.773064 5.479262 5.251514 47 H 4.011549 4.744159 5.669384 5.993656 5.429995 48 H 2.669572 3.206053 3.958798 4.274818 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988437 4.161544 0.000000 34 H 4.435699 4.992946 4.912366 0.000000 35 H 2.821878 7.126037 4.730014 3.499224 0.000000 36 H 7.842615 8.806644 8.543730 5.247736 5.211173 37 H 9.099052 8.376251 9.216685 5.630098 6.805300 38 H 10.992027 9.096476 10.831949 7.005977 8.928824 39 H 9.429580 7.383555 9.447014 5.001425 8.073502 40 H 7.129138 6.497532 7.548184 2.760983 5.623680 41 H 3.366816 5.165726 4.088549 3.167159 4.521374 42 H 3.386801 7.828431 4.644941 6.929794 6.061192 43 H 2.135333 7.911397 3.972701 6.557247 4.570015 44 H 2.816162 5.159372 2.707805 3.629724 2.568566 45 H 4.111736 4.597290 3.801692 2.534814 3.068143 46 H 4.260636 7.379387 6.166099 2.657915 3.061183 47 H 4.436034 8.580402 6.759981 3.902080 2.514654 48 H 3.080701 7.836350 5.637010 3.751606 2.474176 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727219 2.458537 0.000000 39 H 6.290395 4.956412 4.301628 0.000000 40 H 4.745892 4.297040 4.956067 2.473175 0.000000 41 H 8.223247 8.795541 10.074051 7.347579 5.466942 42 H 11.093994 12.212330 13.883330 11.584460 9.516842 43 H 9.714085 11.119685 13.085286 11.536961 9.243460 44 H 5.988506 7.000817 8.948001 8.245544 6.077318 45 H 4.831388 5.443044 7.240828 6.601216 4.560229 46 H 5.819986 6.901544 8.477850 6.381163 4.040646 47 H 5.394413 7.007820 8.907668 7.552427 5.154215 48 H 6.715064 8.126551 9.938007 8.087090 5.700682 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950594 2.519670 0.000000 44 H 4.468573 5.976024 4.532002 0.000000 45 H 4.538878 7.175207 6.084297 1.772638 0.000000 46 H 3.518181 6.439753 6.086309 4.761954 4.406852 47 H 4.912594 6.913833 6.011017 4.912795 4.850450 48 H 3.563260 5.176639 4.579751 4.426506 4.754061 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5520536795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5096004125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000014 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3043 2472. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001739 0.000001088 0.000000858 2 9 0.000001562 0.000001181 0.000000621 3 9 -0.000000005 0.000000167 -0.000000940 4 8 -0.000000342 -0.000000448 0.000000083 5 7 0.000001702 0.000000322 0.000000966 6 7 0.000001938 0.000000862 -0.000002858 7 7 0.000004341 -0.000001380 0.000001095 8 7 -0.000000156 0.000001469 -0.000001573 9 7 -0.000001947 -0.000001652 -0.000003579 10 6 0.000001257 -0.000001611 0.000001823 11 6 -0.000001686 -0.000001630 0.000001229 12 6 0.000001040 -0.000000579 0.000000318 13 6 -0.000000104 0.000000731 -0.000000192 14 6 0.000000111 -0.000000640 0.000002412 15 6 -0.000000517 0.000001424 0.000000395 16 6 -0.000000663 0.000001215 -0.000000388 17 6 -0.000000909 0.000000796 -0.000000163 18 6 -0.000000663 0.000000137 0.000001293 19 6 0.000002224 -0.000003957 0.000001549 20 6 0.000000450 -0.000000688 -0.000000786 21 6 -0.000000030 -0.000000583 0.000000583 22 6 -0.000000554 -0.000001415 -0.000001319 23 6 0.000000176 -0.000001336 -0.000002550 24 6 -0.000000682 -0.000000657 -0.000000763 25 6 0.000000050 -0.000001640 -0.000000762 26 6 -0.000001375 0.000001140 0.000000742 27 6 0.000000280 -0.000000481 0.000000776 28 6 -0.000000860 0.000000945 -0.000000261 29 6 -0.000000603 0.000001652 -0.000000195 30 6 -0.000000737 0.000001243 0.000001706 31 6 -0.000000695 0.000001871 0.000000408 32 1 0.000001831 -0.000001422 -0.000000260 33 1 0.000000395 0.000000660 -0.000000247 34 1 -0.000000303 -0.000000172 0.000000677 35 1 -0.000000347 0.000001403 0.000000544 36 1 0.000000121 0.000000236 0.000000648 37 1 0.000000143 -0.000000603 0.000000377 38 1 -0.000000153 -0.000001309 -0.000000104 39 1 -0.000000619 -0.000002118 -0.000001848 40 1 -0.000000499 -0.000000887 -0.000001311 41 1 -0.000000894 -0.000000116 -0.000000530 42 1 -0.000000536 0.000001157 0.000000264 43 1 0.000000102 0.000001694 0.000001013 44 1 0.000000707 0.000000453 0.000000479 45 1 0.000000486 0.000000360 0.000000503 46 1 -0.000001811 0.000000874 -0.000000436 47 1 -0.000001578 0.000001095 0.000000270 48 1 -0.000001387 0.000001150 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004341 RMS 0.000001200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003254 RMS 0.000000537 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= 5.55D-11 DEPred=-4.12D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00196 0.00348 0.00449 0.00547 Eigenvalues --- 0.00791 0.00920 0.01029 0.01118 0.01458 Eigenvalues --- 0.01592 0.01673 0.01763 0.01796 0.01896 Eigenvalues --- 0.01942 0.01974 0.02056 0.02128 0.02162 Eigenvalues --- 0.02169 0.02194 0.02247 0.02290 0.02299 Eigenvalues --- 0.02315 0.02347 0.02566 0.02843 0.03001 Eigenvalues --- 0.03072 0.03388 0.03742 0.04216 0.04665 Eigenvalues --- 0.04743 0.04991 0.05056 0.05147 0.05359 Eigenvalues --- 0.05527 0.05638 0.06139 0.06417 0.06469 Eigenvalues --- 0.06986 0.07682 0.08136 0.08730 0.11337 Eigenvalues --- 0.12118 0.12620 0.13209 0.13450 0.14099 Eigenvalues --- 0.14208 0.14560 0.14617 0.15075 0.15226 Eigenvalues --- 0.15629 0.15732 0.15870 0.15941 0.16279 Eigenvalues --- 0.17354 0.17663 0.18268 0.19797 0.20035 Eigenvalues --- 0.20667 0.21207 0.21503 0.21851 0.21956 Eigenvalues --- 0.22308 0.22504 0.23005 0.23154 0.24247 Eigenvalues --- 0.24534 0.24809 0.25077 0.25915 0.26848 Eigenvalues --- 0.27150 0.28022 0.28770 0.29147 0.30116 Eigenvalues --- 0.30668 0.31604 0.32234 0.33057 0.33763 Eigenvalues --- 0.34071 0.34191 0.34394 0.34672 0.34795 Eigenvalues --- 0.35106 0.35182 0.35427 0.35566 0.35717 Eigenvalues --- 0.35761 0.35797 0.36043 0.36313 0.36493 Eigenvalues --- 0.36925 0.37093 0.37969 0.38898 0.39853 Eigenvalues --- 0.41205 0.41698 0.42753 0.44256 0.44525 Eigenvalues --- 0.45291 0.45615 0.45801 0.47572 0.47772 Eigenvalues --- 0.48291 0.49220 0.49475 0.50150 0.50745 Eigenvalues --- 0.51266 0.52493 0.52813 0.54736 0.57971 Eigenvalues --- 0.61673 0.64734 1.25804 Eigenvalue 1 is 2.90D-08 Eigenvector: D15 D16 D13 D14 D5 1 0.26631 0.24882 0.23046 0.22590 0.19900 D68 D12 D6 D66 D32 1 -0.19777 0.19644 0.19144 -0.17672 0.17558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-1.27446463D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04305 0.09624 0.28912 0.28200 0.28960 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00001 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.876523D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925954 6.672880 2 9 0 -2.016742 10.808370 2.836412 3 9 0 2.401830 9.484264 -0.008830 4 8 0 1.073543 8.395179 4.459973 5 7 0 1.118807 11.162720 5.088457 6 7 0 2.141126 10.899701 5.933436 7 7 0 2.716642 12.529620 4.474739 8 7 0 -0.509356 7.358217 6.484854 9 7 0 3.786680 4.284855 11.984559 10 6 0 3.070467 11.743882 5.526191 11 6 0 1.482735 12.129593 4.227301 12 6 0 -0.105870 10.394596 5.141452 13 6 0 -0.065422 9.168566 4.188086 14 6 0 -1.363908 8.315546 4.368353 15 6 0 -1.368319 7.099404 3.430979 16 6 0 -1.496640 7.856811 5.797012 17 6 0 -2.208042 7.236932 8.038223 18 6 0 -0.889385 7.009067 7.764260 19 6 0 2.996924 4.748059 11.272886 20 6 0 0.111149 6.432787 8.681735 21 6 0 -0.107148 6.404054 10.064312 22 6 0 0.833381 5.849632 10.917477 23 6 0 2.017884 5.320615 10.392513 24 6 0 2.251803 5.352530 9.013687 25 6 0 1.302030 5.905753 8.169082 26 6 0 0.056815 9.654382 2.746422 27 6 0 1.182311 9.332439 1.990222 28 6 0 1.304643 9.809490 0.695277 29 6 0 0.340818 10.608760 0.103109 30 6 0 -0.787663 10.936435 0.846309 31 6 0 -0.908134 10.458260 2.139703 32 1 0 4.035974 11.799254 6.008502 33 1 0 0.825766 12.505545 3.456208 34 1 0 0.919314 7.960272 5.317110 35 1 0 -2.220488 8.950655 4.131631 36 1 0 -2.756238 7.023417 8.943599 37 1 0 -1.010046 6.833129 10.484821 38 1 0 0.659242 5.832727 11.987169 39 1 0 3.171015 4.943625 8.610109 40 1 0 1.477350 5.927327 7.100005 41 1 0 1.958705 8.715608 2.422261 42 1 0 0.471839 10.964772 -0.911452 43 1 0 -1.573609 11.558377 0.434848 44 1 0 -0.944842 11.045784 4.893640 45 1 0 -0.215952 10.058797 6.173020 46 1 0 -0.485724 6.482548 3.612141 47 1 0 -2.261926 6.493593 3.598114 48 1 0 -1.360941 7.421103 2.387165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652289 4.243737 4.787552 0.000000 5 N 5.466607 3.876717 5.517762 2.838366 0.000000 6 N 5.977996 5.185342 6.114078 3.095715 1.352148 7 N 7.655807 5.296389 5.429152 4.448999 2.190466 8 N 2.553427 5.242795 7.427181 2.771463 4.367504 9 N 9.349798 12.646128 13.145077 8.993068 10.098455 10 C 7.255483 5.830076 6.015763 4.042071 2.082868 11 C 6.608519 3.990807 5.078120 3.763963 1.344945 12 C 4.094852 3.022557 5.800230 2.419318 1.446602 13 C 4.035061 2.885070 4.878638 1.403315 2.487914 14 C 2.848248 2.997867 5.891216 2.440472 3.845624 15 C 3.718691 3.811875 5.633282 2.949670 5.044162 16 C 1.734157 4.212762 7.180145 2.946753 4.274535 17 C 1.718464 6.312733 9.542352 4.991414 5.931345 18 C 2.540031 6.323711 8.796569 4.085671 5.333441 19 C 8.192885 11.534223 12.250016 7.963458 9.106172 20 C 3.986611 7.605356 9.491294 4.753994 6.024889 21 C 4.705205 8.676814 10.828244 6.063599 6.993355 22 C 6.079424 9.900298 11.621307 6.945275 7.892266 23 C 6.761653 10.172921 11.210323 6.748315 7.941759 24 C 6.292599 9.281454 9.924694 5.601992 7.102775 25 C 4.975584 7.967890 8.994085 4.472912 6.095862 26 C 5.262920 2.374747 3.622078 2.357029 2.981281 27 C 6.428712 3.623307 2.346590 2.643853 3.599031 28 C 7.598586 4.076005 1.343636 4.028228 4.600630 29 C 7.839987 3.615091 2.350487 4.941568 5.076006 30 C 6.918812 2.342551 3.607344 4.793812 4.656356 31 C 5.594976 1.355357 4.064569 3.683341 3.646904 32 H 8.051885 6.905026 6.651157 4.770919 3.124344 33 H 6.774446 3.368145 4.859898 4.238402 2.133844 34 H 4.139537 4.783926 5.734635 0.973455 3.216792 35 H 2.846544 2.273809 6.228482 3.356636 4.118208 36 H 2.454833 7.222912 10.621084 6.054078 6.856524 37 H 4.433096 8.678372 11.348398 6.563546 7.238655 38 H 6.778868 10.754267 12.659950 7.962191 8.729963 39 H 7.115258 9.728496 9.772163 5.791048 7.435774 40 H 4.914250 7.362845 8.002625 3.636361 5.619984 41 H 6.572549 4.511691 2.587932 2.244651 3.715156 42 H 8.874289 4.501553 2.594512 5.984736 6.037935 43 H 7.356540 2.554679 4.505875 5.763234 5.390892 44 H 4.133872 2.331849 6.137815 3.359710 2.076120 45 H 3.536096 3.864926 6.737814 2.713845 2.043650 46 H 4.210908 4.653870 5.519031 2.609270 5.163142 47 H 3.469654 4.388348 6.610959 3.934994 5.954093 48 H 4.613219 3.479292 4.914862 3.342465 5.238877 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457715 6.418025 0.000000 9 N 9.114829 11.203505 7.625498 0.000000 10 C 1.319911 1.359459 5.741797 9.892450 0.000000 11 C 2.203863 1.320520 5.641897 11.270454 2.087290 12 C 2.435439 3.601306 3.344717 9.965390 3.472422 13 C 3.303321 4.372498 2.957970 9.973681 4.272772 14 C 4.627375 5.866909 2.475139 10.039004 5.723439 15 C 5.746369 6.874852 3.182917 10.375906 6.757508 16 C 4.744590 6.429253 1.302479 8.885835 6.003427 17 C 6.063107 8.059993 2.305038 7.760478 7.381434 18 C 5.260508 7.368913 1.379568 6.862786 6.565657 19 C 8.190532 10.336637 6.483222 1.159634 9.053809 20 C 5.623813 7.852311 2.463276 5.388115 6.850019 21 C 6.506129 8.760119 3.726220 4.831174 7.694515 22 C 7.214850 9.469836 4.871028 3.508442 8.295343 23 C 7.143161 9.352971 5.080212 2.595390 8.126954 24 C 6.345967 8.504631 4.247561 3.510251 7.326815 25 C 5.535496 7.715240 2.868344 4.833079 6.648007 26 C 4.006523 4.281209 4.423664 11.317547 4.601654 27 C 4.350239 4.330007 5.192400 11.495548 4.677956 28 C 5.415402 4.865920 6.543588 12.811323 5.495247 29 C 6.108884 5.333422 7.212177 13.893689 6.176512 30 C 5.870095 5.289981 6.683883 13.756044 6.118696 31 C 4.887256 4.783506 5.352536 12.532893 5.380557 32 H 2.098876 2.150931 6.372578 9.604249 1.080692 33 H 3.231961 2.147882 6.119660 12.209813 3.147006 34 H 3.242363 4.981859 1.940927 8.135438 4.357393 35 H 5.105777 6.107533 3.316850 10.932714 6.143380 36 H 6.933313 8.957756 3.347535 7.717314 8.240872 37 H 6.868915 9.080711 4.065236 5.634846 8.084188 38 H 8.032303 10.272190 5.828225 3.489524 9.082952 39 H 6.610604 8.651882 4.887954 3.492841 7.467540 40 H 5.150338 7.212361 2.524452 5.647087 6.232755 41 H 4.139069 4.397024 4.943532 10.696290 4.476700 42 H 7.045796 6.041435 8.287058 14.896864 6.985923 43 H 6.668401 5.972460 7.441542 14.663991 6.893738 44 H 3.259711 3.972872 4.039773 10.880193 4.124339 45 H 2.514028 4.193952 2.734312 9.117755 3.749460 46 H 5.639148 6.896833 3.003304 9.653014 6.632625 47 H 6.652396 7.873260 3.486021 10.573392 7.727705 48 H 6.077924 6.861603 4.185715 11.333315 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761326 2.550057 1.564034 0.000000 15 C 5.836560 3.921453 2.559723 1.535478 0.000000 16 C 5.440343 2.967213 2.521454 1.506360 2.487619 17 C 7.216862 4.772971 4.810986 3.917131 4.685163 18 C 6.660091 4.353714 4.258095 3.669365 4.360604 19 C 10.316011 8.894110 8.894562 8.911587 9.277913 20 C 7.360491 5.317578 5.263891 4.932122 5.495784 21 C 8.329480 6.337112 6.494175 6.138175 6.787870 22 C 9.198806 7.409545 7.556975 7.334837 7.902979 23 C 9.201000 7.604555 7.592220 7.529716 7.943136 24 C 8.332439 6.780506 6.574046 6.590292 6.879206 25 C 7.369293 5.594501 5.325806 5.230666 5.568231 26 C 3.217595 2.512081 1.526222 2.538030 3.004586 27 C 3.594280 3.566209 2.532647 3.629437 3.683468 28 C 4.229632 4.701103 3.806255 4.779595 4.687575 29 C 4.541571 5.062638 4.350428 5.133930 5.129468 30 C 4.243753 4.382543 3.848956 4.427857 4.662669 31 C 3.587154 3.107761 2.563074 3.125034 3.627820 32 H 3.130628 4.458667 5.201528 6.632121 7.611741 33 H 1.080525 2.857289 3.530622 4.814850 5.834468 34 H 4.346074 2.647223 1.924675 2.497891 3.087370 35 H 4.881461 2.752510 2.166790 1.092305 2.155049 36 H 8.141584 5.731110 5.870013 4.953892 5.685163 37 H 8.568725 6.484842 6.781995 6.303488 7.067953 38 H 10.027174 8.261954 8.513440 8.264616 8.883910 39 H 8.584721 7.244491 6.919461 7.065965 7.216393 40 H 6.835244 5.128256 4.622234 4.608498 4.788878 41 H 3.891016 3.804665 2.724042 3.871316 3.833891 42 H 5.365212 6.107086 5.433258 6.185848 6.097865 43 H 4.904103 5.065645 4.698150 5.102195 5.376001 44 H 2.740763 1.090564 2.189780 2.811716 4.229968 45 H 3.310522 1.090418 2.180627 2.759266 4.195802 46 H 6.011852 4.217488 2.779039 2.168628 1.091927 47 H 6.795796 4.716810 3.511150 2.172376 1.092462 48 H 5.800213 4.242990 2.824060 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365956 0.000000 19 C 7.735738 6.614318 5.703157 0.000000 20 C 3.596450 2.537598 1.474763 4.228483 0.000000 21 C 4.717101 3.035207 2.503632 3.719977 1.400000 22 C 5.973016 4.411911 3.775578 2.453711 2.420792 23 C 6.316865 5.203211 4.267410 1.435756 2.792727 24 C 5.537982 4.938899 3.764604 2.454500 2.420651 25 C 4.155225 3.756298 2.486661 3.721091 1.399563 26 C 3.866598 6.243140 5.750798 10.267270 6.753485 27 C 4.883227 7.243201 6.559688 10.510814 7.371005 28 C 6.139043 8.536737 7.913701 11.847688 8.752718 29 C 6.585591 8.990659 8.553621 12.890563 9.543810 30 C 5.873346 8.211420 7.955666 12.701677 9.082104 31 C 4.526565 6.845382 6.597949 11.457352 7.748649 32 H 6.796867 7.995142 7.091384 8.860740 7.165849 33 H 5.699444 7.612959 7.191128 11.224659 8.043333 34 H 2.465328 4.208092 3.188217 7.078562 3.782465 35 H 2.119893 4.265965 4.328694 9.791870 5.699090 36 H 3.490292 1.079728 2.208209 6.610726 2.939273 37 H 4.822888 2.753924 2.728913 4.585233 2.160665 38 H 6.860232 5.078118 4.649191 2.674222 3.403876 39 H 6.179576 5.875421 4.633396 2.675619 3.403750 40 H 3.776945 4.022118 2.685671 4.594857 2.150317 41 H 4.905700 7.147538 6.289743 9.754635 6.914171 42 H 7.651001 10.058590 9.631641 13.909769 10.615942 43 H 6.516158 8.768620 8.653592 13.591661 9.855010 44 H 3.360077 5.098179 4.953647 9.792530 6.061726 45 H 2.574935 3.925599 3.505198 8.033377 4.421380 46 H 2.772041 4.808917 4.204790 8.592107 5.104852 47 H 2.697995 4.502224 4.416600 9.465966 5.610559 48 H 3.440249 5.717164 5.413437 10.251448 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008935 9.046840 9.005000 7.912175 6.708802 27 C 8.684992 9.588931 9.348337 8.143252 7.066458 28 C 10.068217 10.972509 10.709580 9.484595 8.431901 29 C 10.821544 11.825501 11.689690 10.520371 9.386274 30 C 10.294521 11.398762 11.425346 10.350092 9.126751 31 C 8.937427 10.065866 10.152135 9.127176 7.871694 32 H 7.919801 8.351805 8.078676 7.333120 6.846599 33 H 9.042432 9.998589 10.057669 9.169775 8.123748 34 H 5.100135 5.985508 5.825321 4.715986 3.535714 35 H 6.793239 8.061648 8.386872 7.535407 6.162838 36 H 2.942327 4.261377 5.271729 5.279892 4.280022 37 H 1.084508 2.133701 3.385938 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035977 8.663395 7.405613 6.430589 42 H 11.899697 12.892592 12.728958 11.540100 10.427799 43 H 11.020169 12.176571 12.286724 11.258010 10.001992 44 H 6.998804 8.151607 8.473070 7.720523 6.495913 45 H 5.339583 6.428690 6.726404 6.025625 4.851424 46 H 6.463745 7.450407 7.320627 6.160170 4.928942 47 H 6.816363 7.972997 8.115202 7.141722 5.825898 48 H 7.845061 8.947111 8.939469 7.825708 6.543568 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442792 2.786061 2.381294 1.390392 0.000000 31 C 1.394796 2.379029 2.720965 2.393794 1.384208 32 H 5.574527 5.511365 6.296800 7.067186 7.117596 33 H 3.037139 3.513523 3.888544 3.882814 3.446278 34 H 3.197240 3.608351 4.992938 5.876644 5.635546 35 H 2.756836 4.038618 4.997267 5.053572 4.097518 36 H 7.296591 8.318245 9.606653 10.029990 9.206144 37 H 8.305449 9.122018 10.490553 11.129249 10.477953 38 H 10.017952 10.604742 11.989079 12.811821 12.339373 39 H 8.140780 8.187768 9.476527 10.605320 10.576459 40 H 5.904451 6.147497 7.491433 8.494944 8.326473 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162608 43 H 3.409817 3.868990 3.377982 2.162604 1.083431 44 H 2.747701 3.986248 4.920859 4.979267 4.051857 45 H 3.461145 4.469736 5.690346 6.120153 5.428715 46 H 3.332319 3.678973 4.773055 5.479243 5.251486 47 H 4.011549 4.744168 5.669396 5.993658 5.429983 48 H 2.669576 3.206072 3.958815 4.274816 3.880778 31 32 33 34 35 31 C 0.000000 32 H 6.419508 0.000000 33 H 2.988473 4.161549 0.000000 34 H 4.435699 4.992932 4.912353 0.000000 35 H 2.821865 7.126042 4.730022 3.499225 0.000000 36 H 7.842617 8.806677 8.543766 5.247743 5.211171 37 H 9.099064 8.376285 9.216720 5.630109 6.805300 38 H 10.992034 9.096495 10.831968 7.005981 8.928818 39 H 9.429571 7.383506 9.446985 5.001416 8.073497 40 H 7.129130 6.497497 7.548164 2.760976 5.623679 41 H 3.366815 5.165757 4.088548 3.167178 4.521377 42 H 3.386802 7.828486 4.644965 6.929808 6.061186 43 H 2.135332 7.911451 3.972750 6.557248 4.569997 44 H 2.816150 5.159377 2.707797 3.629709 2.568559 45 H 4.111731 4.597296 3.801686 2.534801 3.068129 46 H 4.260609 7.379408 6.166102 2.657954 3.061181 47 H 4.436023 8.580416 6.759996 3.902099 2.514659 48 H 3.080681 7.836389 5.637029 3.751646 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336828 0.000000 38 H 4.727215 2.458531 0.000000 39 H 6.290396 4.956414 4.301633 0.000000 40 H 4.745895 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795573 10.074080 7.347586 5.466947 42 H 11.093998 12.212350 13.883351 11.584467 9.516845 43 H 9.714078 11.119691 13.085290 11.536953 9.243451 44 H 5.988553 7.000859 8.948028 8.245530 6.077308 45 H 4.831428 5.443083 7.240854 6.601207 4.560221 46 H 5.819985 6.901562 8.477872 6.381199 4.040684 47 H 5.394374 7.007798 8.907649 7.552439 5.154229 48 H 6.715045 8.126554 9.938016 8.087123 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519673 0.000000 44 H 4.468559 5.976005 4.531988 0.000000 45 H 4.538886 7.175207 6.084290 1.772636 0.000000 46 H 3.518182 6.439732 6.086273 4.761949 4.406863 47 H 4.912607 6.913833 6.010995 4.912793 4.850446 48 H 3.563289 5.176634 4.579716 4.426496 4.754065 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5506815732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5082284105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000007 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000575 0.000001347 -0.000000004 2 9 0.000000606 0.000001620 0.000000798 3 9 -0.000000262 0.000000011 -0.000000615 4 8 0.000001069 -0.000000313 0.000000209 5 7 0.000002470 0.000000604 0.000000819 6 7 0.000001289 -0.000001798 -0.000000154 7 7 0.000002982 -0.000000653 -0.000000854 8 7 -0.000000915 -0.000000455 -0.000000042 9 7 0.000000056 -0.000002921 -0.000001414 10 6 -0.000001004 -0.000000848 0.000000526 11 6 0.000000764 -0.000000521 0.000000626 12 6 0.000000410 -0.000000357 0.000000732 13 6 -0.000000716 0.000000651 0.000000203 14 6 -0.000000415 0.000001186 0.000000125 15 6 -0.000001204 0.000000966 0.000000228 16 6 -0.000000177 0.000000994 0.000000670 17 6 -0.000000437 0.000000669 0.000000515 18 6 0.000000508 0.000000457 -0.000000313 19 6 -0.000000681 -0.000001981 -0.000002025 20 6 0.000000133 -0.000000666 0.000000155 21 6 -0.000000126 -0.000000709 0.000000197 22 6 0.000000990 -0.000001127 -0.000000667 23 6 -0.000000744 -0.000001703 -0.000001051 24 6 -0.000000382 -0.000001956 -0.000000809 25 6 0.000000170 -0.000000972 -0.000000928 26 6 0.000000289 0.000000265 0.000000457 27 6 0.000000155 0.000000434 -0.000000513 28 6 -0.000001875 0.000000851 0.000000999 29 6 -0.000000274 0.000000724 0.000000262 30 6 0.000000104 0.000001305 0.000000672 31 6 -0.000000580 0.000002104 0.000000611 32 1 0.000001530 -0.000001791 -0.000000440 33 1 0.000001006 0.000000612 0.000000465 34 1 -0.000000209 -0.000000334 -0.000000448 35 1 -0.000000514 0.000001075 0.000000902 36 1 0.000000535 0.000000538 0.000000429 37 1 0.000000590 -0.000000613 -0.000000191 38 1 0.000000349 -0.000001485 -0.000000563 39 1 -0.000000751 -0.000001736 -0.000001500 40 1 -0.000000752 -0.000000882 -0.000000808 41 1 -0.000000691 -0.000000025 -0.000000415 42 1 -0.000000650 0.000001305 0.000000644 43 1 0.000000108 0.000001931 0.000001033 44 1 0.000001129 0.000000713 0.000000726 45 1 0.000000652 0.000000065 0.000000499 46 1 -0.000001363 0.000000787 -0.000000222 47 1 -0.000001322 0.000001424 0.000000159 48 1 -0.000001277 0.000001203 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002982 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001378 RMS 0.000000294 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= -1.35D-10 DEPred=-1.88D-10 R= 7.17D-01 Trust test= 7.17D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00192 0.00391 0.00436 0.00592 Eigenvalues --- 0.00797 0.00821 0.00977 0.01113 0.01495 Eigenvalues --- 0.01573 0.01658 0.01683 0.01817 0.01900 Eigenvalues --- 0.01944 0.02018 0.02058 0.02129 0.02154 Eigenvalues --- 0.02185 0.02203 0.02223 0.02298 0.02319 Eigenvalues --- 0.02340 0.02397 0.02630 0.02719 0.03011 Eigenvalues --- 0.03128 0.03222 0.03508 0.04190 0.04522 Eigenvalues --- 0.04732 0.04953 0.05058 0.05301 0.05336 Eigenvalues --- 0.05538 0.05718 0.06154 0.06371 0.06814 Eigenvalues --- 0.07357 0.08092 0.08655 0.08839 0.11396 Eigenvalues --- 0.12120 0.12927 0.13330 0.13761 0.14068 Eigenvalues --- 0.14427 0.14625 0.14750 0.15159 0.15289 Eigenvalues --- 0.15617 0.15705 0.15879 0.15935 0.16294 Eigenvalues --- 0.17653 0.18129 0.18628 0.20216 0.20594 Eigenvalues --- 0.20891 0.21147 0.21708 0.22023 0.22109 Eigenvalues --- 0.22299 0.22877 0.23106 0.23566 0.24420 Eigenvalues --- 0.24571 0.24845 0.25794 0.25859 0.27169 Eigenvalues --- 0.28039 0.28392 0.28932 0.29943 0.30214 Eigenvalues --- 0.30967 0.32076 0.32934 0.33469 0.34084 Eigenvalues --- 0.34250 0.34336 0.34549 0.34597 0.34705 Eigenvalues --- 0.35110 0.35241 0.35454 0.35583 0.35675 Eigenvalues --- 0.35752 0.35970 0.36155 0.36315 0.36393 Eigenvalues --- 0.37248 0.37553 0.38420 0.38976 0.40205 Eigenvalues --- 0.41779 0.42451 0.43183 0.44164 0.44532 Eigenvalues --- 0.45348 0.45601 0.45920 0.47417 0.47828 Eigenvalues --- 0.48354 0.49439 0.49806 0.50523 0.50708 Eigenvalues --- 0.51188 0.52176 0.52626 0.54737 0.57885 Eigenvalues --- 0.61434 0.64020 1.25910 Eigenvalue 1 is 4.66D-07 Eigenvector: D20 D22 D8 D105 A85 1 0.28390 -0.22603 -0.22553 0.22373 0.22284 D75 D66 D101 D68 D102 1 -0.21289 0.18745 -0.18737 0.16911 -0.16595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-4.85924168D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16741 0.06085 0.28040 0.28354 0.20780 Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00000 -0.00001 0.00000 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 -0.00001 0.00001 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.960094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925973 6.672890 2 9 0 -2.016733 10.808377 2.836410 3 9 0 2.401844 9.484258 -0.008817 4 8 0 1.073549 8.395189 4.459987 5 7 0 1.118792 11.162737 5.088448 6 7 0 2.141124 10.899719 5.933411 7 7 0 2.716617 12.529637 4.474700 8 7 0 -0.509360 7.358212 6.484858 9 7 0 3.786673 4.284823 11.984548 10 6 0 3.070455 11.743904 5.526152 11 6 0 1.482706 12.129608 4.227284 12 6 0 -0.105878 10.394602 5.141454 13 6 0 -0.065422 9.168569 4.188092 14 6 0 -1.363905 8.315544 4.368358 15 6 0 -1.368308 7.099396 3.430991 16 6 0 -1.496641 7.856815 5.797019 17 6 0 -2.208041 7.236949 8.038233 18 6 0 -0.889386 7.009073 7.764268 19 6 0 2.996918 4.748033 11.272877 20 6 0 0.111147 6.432784 8.681739 21 6 0 -0.107147 6.404048 10.064318 22 6 0 0.833381 5.849619 10.917478 23 6 0 2.017878 5.320595 10.392509 24 6 0 2.251795 5.352512 9.013682 25 6 0 1.302025 5.905745 8.169082 26 6 0 0.056821 9.654382 2.746428 27 6 0 1.182320 9.332438 1.990231 28 6 0 1.304654 9.809487 0.695287 29 6 0 0.340834 10.608756 0.103114 30 6 0 -0.787649 10.936436 0.846311 31 6 0 -0.908125 10.458263 2.139704 32 1 0 4.035970 11.799276 6.008447 33 1 0 0.825724 12.505563 3.456202 34 1 0 0.919314 7.960273 5.317118 35 1 0 -2.220489 8.950646 4.131630 36 1 0 -2.756234 7.023438 8.943611 37 1 0 -1.010043 6.833125 10.484829 38 1 0 0.659245 5.832711 11.987171 39 1 0 3.171004 4.943603 8.610101 40 1 0 1.477341 5.927321 7.100005 41 1 0 1.958713 8.715608 2.422273 42 1 0 0.471858 10.964769 -0.911446 43 1 0 -1.573590 11.558382 0.434847 44 1 0 -0.944855 11.045783 4.893640 45 1 0 -0.215955 10.058807 6.173024 46 1 0 -0.485706 6.482549 3.612155 47 1 0 -2.261908 6.493578 3.598132 48 1 0 -1.360936 7.421087 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652290 4.243739 4.787552 0.000000 5 N 5.466599 3.876695 5.517755 2.838368 0.000000 6 N 5.977997 5.185319 6.114048 3.095701 1.352148 7 N 7.655800 5.296351 5.429120 4.448994 2.190467 8 N 2.553428 5.242803 7.427180 2.771466 4.367523 9 N 9.349801 12.646134 13.145063 8.993062 10.098489 10 C 7.255481 5.830043 6.015723 4.042058 2.082865 11 C 6.608505 3.990771 5.078114 3.763967 1.344945 12 C 4.094840 3.022549 5.800232 2.419318 1.446602 13 C 4.035058 2.885070 4.878638 1.403317 2.487913 14 C 2.848250 2.997877 5.891216 2.440476 3.845625 15 C 3.718699 3.811893 5.633284 2.949675 5.044163 16 C 1.734157 4.212768 7.180145 2.946757 4.274539 17 C 1.718465 6.312738 9.542351 4.991412 5.931346 18 C 2.540033 6.323718 8.796567 4.085670 5.333453 19 C 8.192887 11.534229 12.250003 7.963452 9.106204 20 C 3.986614 7.605364 9.491289 4.753992 6.024911 21 C 4.705210 8.676824 10.828240 6.063597 6.993378 22 C 6.079428 9.900308 11.621300 6.945272 7.892293 23 C 6.761655 10.172928 11.210312 6.748311 7.941791 24 C 6.292601 9.281460 9.924683 5.601990 7.102808 25 C 4.975586 7.967895 8.994076 4.472910 6.095888 26 C 5.262920 2.374748 3.622078 2.357030 2.981270 27 C 6.428712 3.623307 2.346590 2.643854 3.599024 28 C 7.598586 4.076004 1.343637 4.028228 4.600619 29 C 7.839990 3.615090 2.350487 4.941568 5.075989 30 C 6.918815 2.342551 3.607344 4.793814 4.656335 31 C 5.594978 1.355356 4.064570 3.683344 3.646884 32 H 8.051887 6.904992 6.651101 4.770899 3.124341 33 H 6.774428 3.368107 4.859917 4.238417 2.133845 34 H 4.139536 4.783930 5.734633 0.973455 3.216809 35 H 2.846544 2.273824 6.228484 3.356641 4.118210 36 H 2.454835 7.222917 10.621082 6.054075 6.856523 37 H 4.433101 8.678385 11.348396 6.563545 7.238675 38 H 6.778873 10.754279 12.659943 7.962188 8.729991 39 H 7.115259 9.728499 9.772149 5.791045 7.435808 40 H 4.914251 7.362846 8.002615 3.636360 5.620009 41 H 6.572549 4.511692 2.587931 2.244652 3.715157 42 H 8.874292 4.501552 2.594513 5.984736 6.037917 43 H 7.356546 2.554679 4.505875 5.763236 5.390868 44 H 4.133854 2.331840 6.137820 3.359711 2.076119 45 H 3.536088 3.864925 6.737813 2.713842 2.043652 46 H 4.210921 4.653881 5.519025 2.609270 5.163140 47 H 3.469664 4.388374 6.610963 3.934996 5.954093 48 H 4.613225 3.479313 4.914872 3.342476 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457738 6.418045 0.000000 9 N 9.114874 11.203562 7.625497 0.000000 10 C 1.319911 1.359459 5.741819 9.892509 0.000000 11 C 2.203864 1.320521 5.641914 11.270496 2.087289 12 C 2.435438 3.601307 3.344727 9.965405 3.472420 13 C 3.303311 4.372489 2.957974 9.973682 4.272760 14 C 4.627374 5.866904 2.475138 10.039000 5.723434 15 C 5.746362 6.874843 3.182905 10.375885 6.757498 16 C 4.744597 6.429256 1.302479 8.885834 6.003432 17 C 6.063118 8.059998 2.305037 7.760480 7.381444 18 C 5.260528 7.368931 1.379567 6.862785 6.565678 19 C 8.190575 10.336689 6.483220 1.159634 9.053865 20 C 5.623844 7.852342 2.463277 5.388114 6.850054 21 C 6.506164 8.760155 3.726223 4.831173 7.694555 22 C 7.214889 9.469879 4.871030 3.508440 8.295390 23 C 7.143204 9.353020 5.080212 2.595390 8.127007 24 C 6.346009 8.504678 4.247560 3.510250 7.326866 25 C 5.535530 7.715276 2.868342 4.833078 6.648047 26 C 4.006500 4.281183 4.423666 11.317545 4.601625 27 C 4.350212 4.329981 5.192400 11.495540 4.677922 28 C 5.415371 4.865883 6.543588 12.811314 5.495205 29 C 6.108852 5.333376 7.212179 13.893683 6.176466 30 C 5.870064 5.289932 6.683887 13.756043 6.118650 31 C 4.887230 4.783466 5.352541 12.532894 5.380520 32 H 2.098875 2.150930 6.372601 9.604319 1.080692 33 H 3.231962 2.147882 6.119675 12.209851 3.147004 34 H 3.242373 4.981873 1.940929 8.135435 4.357404 35 H 5.105779 6.107528 3.316850 10.932714 6.143377 36 H 6.933323 8.957762 3.347534 7.717314 8.240882 37 H 6.868948 9.080743 4.065239 5.634845 8.084225 38 H 8.032343 10.272235 5.828227 3.489523 9.083001 39 H 6.610645 8.651931 4.887952 3.492841 7.467593 40 H 5.150368 7.212392 2.524448 5.647086 6.232789 41 H 4.139047 4.397009 4.943532 10.696280 4.476674 42 H 7.045762 6.041385 8.287060 14.896857 6.985873 43 H 6.668369 5.972406 7.441549 14.663992 6.893690 44 H 3.259713 3.972872 4.039779 10.880208 4.124337 45 H 2.514034 4.193957 2.734327 9.117770 3.749464 46 H 5.639136 6.896820 3.003293 9.652989 6.632610 47 H 6.652391 7.873252 3.486001 10.573358 7.727696 48 H 6.077919 6.861595 4.185708 11.333296 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761322 2.550058 1.564036 0.000000 15 C 5.836557 3.921454 2.559725 1.535478 0.000000 16 C 5.440343 2.967213 2.521454 1.506361 2.487618 17 C 7.216860 4.772965 4.810983 3.917131 4.685163 18 C 6.660102 4.353717 4.258095 3.669365 4.360598 19 C 10.316050 8.894124 8.894563 8.911583 9.277892 20 C 7.360513 5.317587 5.263892 4.932122 5.495773 21 C 8.329504 6.337122 6.494178 6.138177 6.787862 22 C 9.198837 7.409558 7.556978 7.334837 7.902966 23 C 9.201037 7.604569 7.592222 7.529713 7.943118 24 C 8.332476 6.780520 6.574048 6.590288 6.879186 25 C 7.369322 5.594512 5.325806 5.230662 5.568212 26 C 3.217580 2.512080 1.526222 2.538033 3.004593 27 C 3.594273 3.566210 2.532648 3.629438 3.683472 28 C 4.229618 4.701103 3.806255 4.779595 4.687579 29 C 4.541546 5.062636 4.350429 5.133933 5.129478 30 C 4.243719 4.382539 3.848957 4.427862 4.662683 31 C 3.587123 3.107757 2.563075 3.125040 3.627834 32 H 3.130626 4.458665 5.201512 6.632115 7.611727 33 H 1.080525 2.857291 3.530628 4.814848 5.834471 34 H 4.346092 2.647232 1.924678 2.497890 3.087361 35 H 4.881455 2.752514 2.166794 1.092306 2.155049 36 H 8.141581 5.731103 5.870010 4.953894 5.685165 37 H 8.568746 6.484851 6.781999 6.303492 7.067948 38 H 10.027206 8.261967 8.513443 8.264618 8.883900 39 H 8.584760 7.244505 6.919461 7.065958 7.216368 40 H 6.835270 5.128265 4.622233 4.608491 4.788856 41 H 3.891021 3.804669 2.724043 3.871316 3.833891 42 H 5.365185 6.107083 5.433258 6.185851 6.097875 43 H 4.904061 5.065640 4.698151 5.102203 5.376019 44 H 2.740759 1.090564 2.189779 2.811713 4.229968 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011847 4.217485 2.779037 2.168627 1.091927 47 H 6.795793 4.716811 3.511151 2.172376 1.092462 48 H 5.800214 4.242997 2.824067 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537981 4.938901 3.764605 2.454499 2.420651 25 C 4.155224 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750799 10.267267 6.753486 27 C 4.883229 7.243200 6.559686 10.510806 7.371003 28 C 6.139043 8.536735 7.913699 11.847679 8.752715 29 C 6.585594 8.990660 8.553622 12.890558 9.543810 30 C 5.873350 8.211423 7.955669 12.701676 9.082107 31 C 4.526569 6.845384 6.597953 11.457353 7.748653 32 H 6.796873 7.995157 7.091409 8.860806 7.165889 33 H 5.699443 7.612952 7.191136 11.224694 8.043351 34 H 2.465328 4.208089 3.188215 7.078558 3.782464 35 H 2.119893 4.265966 4.328696 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939273 37 H 4.822892 2.753926 2.728914 4.585233 2.160665 38 H 6.860235 5.078122 4.649192 2.674221 3.403876 39 H 6.179574 5.875423 4.633396 2.675618 3.403750 40 H 3.776942 4.022119 2.685671 4.594856 2.150317 41 H 4.905701 7.147537 6.289741 9.754625 6.914167 42 H 7.651004 10.058591 9.631642 13.909762 10.615941 43 H 6.516165 8.768625 8.653598 13.591663 9.855015 44 H 3.360071 5.098169 4.953646 9.792543 6.061732 45 H 2.574938 3.925596 3.505203 8.033392 4.421391 46 H 2.772044 4.808921 4.204786 8.592082 5.104840 47 H 2.697991 4.502222 4.416587 9.465933 5.610539 48 H 3.440249 5.717164 5.413432 10.251430 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008937 9.046841 9.004999 7.912173 6.708800 27 C 8.684991 9.588927 9.348332 8.143246 7.066453 28 C 10.068215 10.972505 10.709573 9.484588 8.431894 29 C 10.821545 11.825501 11.689687 10.520367 9.386269 30 C 10.294527 11.398766 11.425347 10.350091 9.126750 31 C 8.937434 10.065871 10.152138 9.127177 7.871695 32 H 7.919848 8.351861 8.078738 7.333178 6.846643 33 H 9.042451 9.998615 10.057701 9.169810 8.123774 34 H 5.100134 5.985506 5.825318 4.715985 3.535711 35 H 6.793244 8.061653 8.386873 7.535406 6.162837 36 H 2.942327 4.261378 5.271729 5.279892 4.280023 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035971 8.663387 7.405605 6.430582 42 H 11.899698 12.892592 12.728954 11.540095 10.427795 43 H 11.020178 12.176578 12.286727 11.258011 10.001993 44 H 6.998812 8.151618 8.473082 7.720535 6.495921 45 H 5.339595 6.428703 6.726420 6.025641 4.851437 46 H 6.463735 7.450392 7.320606 6.160146 4.928922 47 H 6.816346 7.972975 8.115172 7.141690 5.825869 48 H 7.845055 8.947102 8.939454 7.825691 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574492 5.511322 6.296747 7.067130 7.117545 33 H 3.037140 3.513539 3.888554 3.882807 3.446253 34 H 3.197241 3.608349 4.992936 5.876644 5.635547 35 H 2.756841 4.038621 4.997269 5.053577 4.097525 36 H 7.296590 8.318244 9.606651 10.029992 9.206148 37 H 8.305453 9.122018 10.490553 11.129253 10.477961 38 H 10.017954 10.604739 11.989076 12.811823 12.339379 39 H 8.140776 8.187759 9.476517 10.605312 10.576456 40 H 5.904447 6.147491 7.491425 8.494938 8.326470 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986252 4.920863 4.979270 4.051857 45 H 3.461145 4.469736 5.690344 6.120152 5.428714 46 H 3.332318 3.678969 4.773052 5.479245 5.251492 47 H 4.011557 4.744173 5.669403 5.993673 5.430005 48 H 2.669589 3.206084 3.958827 4.274832 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988450 4.161547 0.000000 34 H 4.435701 4.992939 4.912375 0.000000 35 H 2.821874 7.126038 4.730016 3.499227 0.000000 36 H 7.842619 8.806694 8.543756 5.247739 5.211173 37 H 9.099073 8.376330 9.216734 5.630108 6.805309 38 H 10.992041 9.096555 10.831994 7.005980 8.928825 39 H 9.429570 7.383564 9.447023 5.001413 8.073493 40 H 7.129128 6.497533 7.548190 2.760973 5.623673 41 H 3.366816 5.165719 4.088573 3.167177 4.521380 42 H 3.386801 7.828424 4.644956 6.929807 6.061191 43 H 2.135332 7.911398 3.972712 6.557250 4.570007 44 H 2.816148 5.159377 2.707791 3.629715 2.568560 45 H 4.111731 4.597302 3.801687 2.534809 3.068138 46 H 4.260616 7.379387 6.166106 2.657940 3.061181 47 H 4.436042 8.580404 6.759999 3.902086 2.514661 48 H 3.080701 7.836374 5.637038 3.751644 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727217 2.458532 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745895 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795571 10.074075 7.347577 5.466940 42 H 11.094000 12.212355 13.883351 11.584459 9.516839 43 H 9.714084 11.119702 13.085298 11.536951 9.243449 44 H 5.988541 7.000867 8.948041 8.245543 6.077313 45 H 4.831422 5.443094 7.240868 6.601223 4.560233 46 H 5.819990 6.901557 8.477859 6.381171 4.040659 47 H 5.394373 7.007785 8.907628 7.552402 5.154197 48 H 6.715047 8.126552 9.938008 8.087102 5.700695 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976007 4.531986 0.000000 45 H 4.538887 7.175205 6.084288 1.772636 0.000000 46 H 3.518175 6.439735 6.086284 4.761945 4.406862 47 H 4.912607 6.913850 6.011023 4.912794 4.850449 48 H 3.563297 5.176651 4.579740 4.426502 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508327834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083795679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000019 0.000005 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000001047 0.000000543 2 9 0.000000355 0.000001490 0.000000992 3 9 -0.000000918 0.000000230 -0.000000283 4 8 -0.000000511 -0.000000123 -0.000000206 5 7 0.000001430 -0.000000178 0.000000628 6 7 0.000000974 -0.000000665 -0.000000286 7 7 0.000001375 -0.000000686 0.000000247 8 7 -0.000000407 0.000000485 -0.000000179 9 7 -0.000000217 -0.000002619 -0.000001759 10 6 0.000001260 -0.000001383 0.000000289 11 6 0.000001274 -0.000000328 0.000000358 12 6 0.000000786 0.000000162 0.000000553 13 6 0.000000023 0.000000124 0.000000373 14 6 -0.000000298 0.000001129 0.000000634 15 6 -0.000000976 0.000000999 0.000000228 16 6 0.000000065 0.000000578 0.000000178 17 6 -0.000000079 0.000000558 0.000000387 18 6 -0.000000067 -0.000000044 -0.000000151 19 6 -0.000000379 -0.000002498 -0.000001413 20 6 -0.000000063 -0.000000547 -0.000000179 21 6 0.000000184 -0.000000889 -0.000000301 22 6 0.000000290 -0.000001234 -0.000000720 23 6 -0.000000070 -0.000001551 -0.000001031 24 6 -0.000000470 -0.000001533 -0.000001007 25 6 -0.000000368 -0.000001006 -0.000000690 26 6 -0.000000388 0.000000615 0.000000200 27 6 -0.000000556 0.000000299 0.000000078 28 6 -0.000000335 0.000000472 -0.000000081 29 6 -0.000000626 0.000001167 0.000000497 30 6 -0.000000112 0.000001399 0.000000785 31 6 0.000000158 0.000001332 0.000000714 32 1 0.000001635 -0.000001686 -0.000000221 33 1 0.000001121 0.000000218 0.000000531 34 1 -0.000000281 -0.000000055 -0.000000443 35 1 -0.000000123 0.000001322 0.000000696 36 1 0.000000224 0.000000663 0.000000488 37 1 0.000000562 -0.000000485 -0.000000043 38 1 0.000000437 -0.000001450 -0.000000623 39 1 -0.000000784 -0.000001790 -0.000001391 40 1 -0.000000731 -0.000000854 -0.000000849 41 1 -0.000000681 -0.000000108 -0.000000370 42 1 -0.000000495 0.000001204 0.000000394 43 1 0.000000073 0.000001796 0.000001073 44 1 0.000000882 0.000000688 0.000000789 45 1 0.000000815 0.000000132 0.000000384 46 1 -0.000001414 0.000000745 -0.000000202 47 1 -0.000001365 0.000001438 0.000000180 48 1 -0.000001221 0.000001422 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 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 0.000000304 RMS 0.000000081 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= 1.32D-10 DEPred=-6.96D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00093 0.00333 0.00416 Eigenvalues --- 0.00576 0.00862 0.00906 0.01061 0.01275 Eigenvalues --- 0.01361 0.01487 0.01617 0.01728 0.01856 Eigenvalues --- 0.01892 0.01959 0.02032 0.02069 0.02102 Eigenvalues --- 0.02172 0.02198 0.02217 0.02255 0.02333 Eigenvalues --- 0.02437 0.02505 0.02576 0.02843 0.02915 Eigenvalues --- 0.03036 0.03373 0.03671 0.03707 0.04022 Eigenvalues --- 0.04344 0.04905 0.05213 0.05245 0.05306 Eigenvalues --- 0.05411 0.05628 0.05975 0.06460 0.06855 Eigenvalues --- 0.08012 0.08335 0.08947 0.09213 0.10714 Eigenvalues --- 0.11926 0.12467 0.13088 0.13421 0.13701 Eigenvalues --- 0.13969 0.14465 0.14781 0.14884 0.15214 Eigenvalues --- 0.15620 0.15722 0.15765 0.16022 0.16133 Eigenvalues --- 0.17164 0.17577 0.18127 0.19655 0.20699 Eigenvalues --- 0.20948 0.21391 0.21639 0.21766 0.21946 Eigenvalues --- 0.22383 0.22642 0.23062 0.23384 0.24053 Eigenvalues --- 0.24266 0.24561 0.25005 0.26030 0.26705 Eigenvalues --- 0.27228 0.27748 0.28732 0.29118 0.29847 Eigenvalues --- 0.30742 0.32358 0.33162 0.33391 0.33659 Eigenvalues --- 0.33790 0.34254 0.34399 0.34567 0.34821 Eigenvalues --- 0.35098 0.35322 0.35357 0.35664 0.35719 Eigenvalues --- 0.35776 0.35854 0.35974 0.36113 0.36589 Eigenvalues --- 0.36921 0.37152 0.37693 0.38523 0.40210 Eigenvalues --- 0.41341 0.41906 0.42243 0.43651 0.44316 Eigenvalues --- 0.45599 0.45783 0.46443 0.46982 0.47670 Eigenvalues --- 0.48374 0.49048 0.49553 0.49924 0.51352 Eigenvalues --- 0.51973 0.52538 0.53114 0.55389 0.59163 Eigenvalues --- 0.63254 0.65610 1.25970 Eigenvalue 1 is 4.31D-08 Eigenvector: D6 D7 D5 D68 D67 1 0.27741 0.26214 0.25021 -0.22724 -0.22654 D66 D65 D64 D63 D74 1 -0.22526 -0.22456 -0.21965 -0.21895 0.21301 Eigenvalue 2 is 6.71D-07 Eigenvector: D62 D61 D60 D56 D55 1 0.29205 0.29072 0.28286 0.27840 0.27707 D59 D58 D54 D57 D74 1 0.27676 0.27542 0.26921 0.26757 0.12636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-3.73672448D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89342 0.21991 -0.00506 0.17830 -0.28657 Iteration 1 RMS(Cart)= 0.00008224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56125 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00001 0.00001 2.25786 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 -0.00001 -0.00001 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 -0.00001 -0.00001 2.14424 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95466 0.00000 0.00000 -0.00002 -0.00002 1.95464 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00001 0.00001 1.93030 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00001 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86861 A24 1.91565 0.00000 0.00000 0.00001 0.00001 1.91566 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92682 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00001 0.00001 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 -0.00001 -0.00001 1.92178 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00001 0.00002 1.92849 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 -0.00001 -0.00001 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92602 0.00000 0.00000 0.00001 0.00001 1.92603 A43 2.11059 0.00000 0.00000 -0.00001 -0.00001 2.11058 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07908 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 -0.00001 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 -0.00001 -0.00001 2.10000 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08875 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A62 2.09986 0.00000 0.00000 -0.00001 -0.00001 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00001 0.00001 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04410 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08829 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13752 0.00000 0.00000 0.00001 0.00001 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14081 0.00000 0.00000 0.00002 0.00002 3.14084 A85 3.14273 0.00000 0.00000 0.00003 0.00003 3.14276 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 0.00001 0.00001 3.12824 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 -0.00002 -0.00002 -3.11213 D5 1.24441 0.00000 0.00000 -0.00008 -0.00008 1.24433 D6 -0.87052 0.00000 0.00000 -0.00009 -0.00009 -0.87061 D7 -2.97054 0.00000 0.00000 -0.00009 -0.00009 -2.97063 D8 0.00567 0.00000 0.00000 0.00002 0.00002 0.00568 D9 3.08520 0.00000 0.00000 0.00001 0.00001 3.08521 D10 -0.00701 0.00000 0.00000 -0.00001 -0.00001 -0.00701 D11 3.14065 0.00000 0.00000 -0.00002 -0.00002 3.14063 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06793 0.00000 0.00000 -0.00001 -0.00001 0.06792 D14 -1.59320 0.00000 -0.00001 0.00004 0.00003 -1.59316 D15 2.54810 0.00000 0.00000 0.00004 0.00004 2.54814 D16 0.50352 0.00000 -0.00001 0.00004 0.00003 0.50355 D17 1.47275 0.00000 0.00000 0.00003 0.00003 1.47277 D18 -0.66914 0.00000 0.00000 0.00003 0.00003 -0.66911 D19 -2.71372 0.00000 0.00000 0.00002 0.00002 -2.71369 D20 -0.00271 0.00000 0.00000 -0.00002 -0.00002 -0.00273 D21 3.13201 0.00000 0.00000 -0.00001 -0.00001 3.13200 D22 -0.00129 0.00000 0.00000 0.00002 0.00002 -0.00127 D23 -3.13588 0.00000 0.00000 0.00001 0.00001 -3.13588 D24 0.00491 0.00000 0.00000 -0.00001 -0.00001 0.00491 D25 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00000 -0.00001 -0.00001 -3.13634 D28 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D29 -3.13715 0.00000 0.00000 0.00001 0.00001 -3.13714 D30 0.94171 0.00000 0.00000 -0.00001 -0.00001 0.94170 D31 3.06487 0.00000 0.00000 0.00000 -0.00001 3.06486 D32 -1.10220 0.00000 0.00000 0.00000 0.00000 -1.10221 D33 3.06789 0.00000 0.00000 -0.00002 -0.00002 3.06787 D34 -1.09213 0.00000 0.00000 -0.00001 -0.00002 -1.09215 D35 1.02398 0.00000 0.00000 -0.00001 -0.00001 1.02397 D36 -1.11996 0.00000 0.00000 -0.00001 -0.00001 -1.11996 D37 1.00320 0.00000 0.00000 0.00000 0.00000 1.00320 D38 3.11932 0.00000 0.00000 0.00000 0.00000 3.11932 D39 -1.03719 0.00000 0.00000 0.00001 0.00000 -1.03719 D40 1.09453 0.00000 0.00000 0.00000 0.00000 1.09453 D41 -3.12574 0.00000 0.00000 -0.00001 -0.00001 -3.12574 D42 3.13164 0.00000 0.00000 -0.00001 -0.00001 3.13164 D43 -1.01982 0.00000 0.00000 -0.00001 -0.00001 -1.01983 D44 1.04310 0.00000 0.00000 -0.00002 -0.00002 1.04308 D45 1.02736 0.00000 0.00000 0.00000 0.00000 1.02735 D46 -3.12410 0.00000 0.00000 -0.00001 -0.00001 -3.12411 D47 -1.06119 0.00000 0.00000 -0.00001 -0.00001 -1.06120 D48 -0.03122 0.00000 0.00000 -0.00002 -0.00002 -0.03124 D49 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13943 D50 2.04157 0.00000 0.00000 -0.00002 -0.00002 2.04155 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06664 D52 -2.13257 0.00000 0.00000 -0.00001 -0.00001 -2.13258 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00485 D55 3.10197 0.00000 0.00000 -0.00001 -0.00001 3.10196 D56 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08960 D57 -1.13365 0.00000 0.00000 0.00001 0.00000 -1.13364 D58 0.96347 0.00000 0.00000 -0.00001 -0.00001 0.96347 D59 3.05509 0.00000 0.00000 0.00001 0.00000 3.05509 D60 3.08272 0.00000 0.00000 0.00001 0.00001 3.08273 D61 -1.10334 0.00000 0.00000 0.00000 -0.00001 -1.10335 D62 0.98827 0.00000 0.00000 0.00001 0.00001 0.98828 D63 2.36779 0.00000 0.00001 0.00006 0.00007 2.36785 D64 -0.78838 0.00000 0.00001 0.00007 0.00007 -0.78831 D65 -1.76713 0.00000 0.00001 0.00006 0.00006 -1.76707 D66 1.35989 0.00000 0.00001 0.00007 0.00007 1.35996 D67 0.30780 0.00000 0.00001 0.00006 0.00007 0.30787 D68 -2.84836 0.00000 0.00001 0.00007 0.00008 -2.84828 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13829 0.00000 0.00000 -0.00001 -0.00001 3.13827 D71 3.10361 0.00000 0.00000 0.00002 0.00002 3.10363 D72 -0.02670 0.00000 0.00000 0.00001 0.00001 -0.02668 D73 2.83211 0.00000 0.00000 -0.00004 -0.00005 2.83206 D74 -0.30780 0.00000 -0.00001 -0.00006 -0.00006 -0.30787 D75 -0.32129 0.00000 0.00000 -0.00003 -0.00003 -0.32133 D76 2.82198 0.00000 0.00000 -0.00005 -0.00005 2.82193 D77 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D78 -0.02954 0.00000 0.00000 -0.00002 -0.00002 -0.02956 D79 -0.01190 0.00000 0.00000 0.00001 0.00001 -0.01189 D80 3.11039 0.00000 0.00000 -0.00001 -0.00001 3.11038 D81 -3.13499 0.00000 0.00000 0.00002 0.00002 -3.13497 D82 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 -0.00001 -0.00001 -3.13921 D85 0.00727 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.11526 0.00000 0.00000 0.00001 0.00001 -3.11525 D88 0.01648 0.00000 0.00000 0.00001 0.00001 0.01648 D89 3.13890 0.00000 0.00000 -0.00002 -0.00002 3.13888 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 -0.00002 -0.00002 0.00712 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 0.00000 0.00003 0.00003 3.14073 D94 0.00185 0.00000 0.00000 0.00002 0.00002 0.00187 D95 -0.00468 0.00000 0.00000 0.00002 0.00002 -0.00466 D96 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D97 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D98 -3.13576 0.00000 0.00000 -0.00001 -0.00001 -3.13577 D99 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00002 0.00002 -3.10863 D102 0.02607 0.00000 0.00000 0.00002 0.00001 0.02609 D103 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 -0.00002 -0.00002 -0.02361 D106 3.10729 0.00000 0.00000 -0.00002 -0.00002 3.10727 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 -0.00001 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 -0.00001 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-2.609254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991804 7.925833 6.672832 2 9 0 -2.016748 10.808374 2.836440 3 9 0 2.401841 9.484340 -0.008801 4 8 0 1.073516 8.395133 4.459950 5 7 0 1.118815 11.162653 5.088455 6 7 0 2.141157 10.899558 5.933387 7 7 0 2.716691 12.529513 4.474736 8 7 0 -0.509374 7.358201 6.484834 9 7 0 3.786740 4.285037 11.984588 10 6 0 3.070510 11.743736 5.526151 11 6 0 1.482757 12.129542 4.227324 12 6 0 -0.105879 10.394558 5.141463 13 6 0 -0.065447 9.168538 4.188081 14 6 0 -1.363940 8.315527 4.368331 15 6 0 -1.368365 7.099400 3.430937 16 6 0 -1.496670 7.856761 5.796985 17 6 0 -2.208069 7.236837 8.038174 18 6 0 -0.889399 7.009030 7.764235 19 6 0 2.996961 4.748217 11.272923 20 6 0 0.111150 6.432799 8.681722 21 6 0 -0.107147 6.404094 10.064301 22 6 0 0.833391 5.849717 10.917481 23 6 0 2.017900 5.320701 10.392536 24 6 0 2.251814 5.352570 9.013709 25 6 0 1.302040 5.905766 8.169086 26 6 0 0.056802 9.654378 2.746432 27 6 0 1.182301 9.332449 1.990233 28 6 0 1.304647 9.809550 0.695310 29 6 0 0.340841 10.608854 0.103158 30 6 0 -0.787648 10.936510 0.846359 31 6 0 -0.908138 10.458286 2.139731 32 1 0 4.036030 11.799054 6.008440 33 1 0 0.825776 12.505542 3.456265 34 1 0 0.919316 7.960262 5.317110 35 1 0 -2.220519 8.950652 4.131630 36 1 0 -2.756262 7.023309 8.943548 37 1 0 -1.010048 6.833173 10.484802 38 1 0 0.659247 5.832849 11.987172 39 1 0 3.171027 4.943662 8.610138 40 1 0 1.477365 5.927308 7.100010 41 1 0 1.958688 8.715599 2.422255 42 1 0 0.471873 10.964908 -0.911387 43 1 0 -1.573583 11.558473 0.434910 44 1 0 -0.944832 11.045772 4.893661 45 1 0 -0.215957 10.058753 6.173029 46 1 0 -0.485768 6.482545 3.612093 47 1 0 -2.261967 6.493585 3.598076 48 1 0 -1.360993 7.421099 2.387122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896702 0.000000 3 F 8.727232 5.419630 0.000000 4 O 4.652302 4.243731 4.787542 0.000000 5 N 5.466667 3.876705 5.517690 2.838351 0.000000 6 N 5.978053 5.185323 6.113951 3.095646 1.352151 7 N 7.655875 5.296393 5.429025 4.448971 2.190472 8 N 2.553430 5.242771 7.427176 2.771448 4.367462 9 N 9.349803 12.646068 13.145040 8.993033 10.098320 10 C 7.255543 5.830064 6.015620 4.042018 2.082870 11 C 6.608584 3.990812 5.078047 3.763962 1.344945 12 C 4.094907 3.022549 5.800205 2.419325 1.446600 13 C 4.035080 2.885060 4.878633 1.403320 2.487899 14 C 2.848250 2.997855 5.891224 2.440476 3.845618 15 C 3.718659 3.811865 5.633311 2.949673 5.044150 16 C 1.734158 4.212758 7.180150 2.946754 4.274540 17 C 1.718463 6.312728 9.542345 4.991406 5.931360 18 C 2.540038 6.323694 8.796563 4.085660 5.333414 19 C 8.192887 11.534169 12.249993 7.963431 9.106045 20 C 3.986617 7.605323 9.491278 4.753972 6.024821 21 C 4.705209 8.676764 10.828219 6.063575 6.993276 22 C 6.079426 9.900243 11.621281 6.945251 7.892167 23 C 6.761660 10.172882 11.210313 6.748301 7.941664 24 C 6.292609 9.281438 9.924703 5.601990 7.102701 25 C 4.975595 7.967876 8.994087 4.472903 6.095795 26 C 5.262936 2.374746 3.622075 2.357022 2.981247 27 C 6.428721 3.623305 2.346591 2.643842 3.598980 28 C 7.598595 4.075997 1.343640 4.028215 4.600559 29 C 7.840009 3.615088 2.350487 4.941559 5.075935 30 C 6.918834 2.342547 3.607345 4.793805 4.656299 31 C 5.594997 1.355353 4.064569 3.683337 3.646867 32 H 8.051938 6.905009 6.650989 4.770848 3.124343 33 H 6.774508 3.368161 4.859869 4.238422 2.133839 34 H 4.139568 4.783926 5.734634 0.973455 3.216736 35 H 2.846550 2.273801 6.228499 3.356645 4.118205 36 H 2.454828 7.222906 10.621076 6.054069 6.856539 37 H 4.433101 8.678314 11.348365 6.563520 7.238578 38 H 6.778862 10.754195 12.659913 7.962160 8.729852 39 H 7.115264 9.728487 9.772180 5.791050 7.435702 40 H 4.914270 7.362858 8.002646 3.636368 5.619942 41 H 6.572557 4.511690 2.587930 2.244645 3.715115 42 H 8.874312 4.501549 2.594518 5.984729 6.037859 43 H 7.356569 2.554680 4.505874 5.763229 5.390841 44 H 4.133952 2.331849 6.137786 3.359720 2.076113 45 H 3.536168 3.864920 6.737791 2.713855 2.043651 46 H 4.210869 4.653852 5.519052 2.609257 5.163113 47 H 3.469599 4.388352 6.610998 3.934992 5.954084 48 H 4.613200 3.479301 4.914909 3.342483 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457648 6.417979 0.000000 9 N 9.114651 11.203315 7.625499 0.000000 10 C 1.319914 1.359451 5.741738 9.892249 0.000000 11 C 2.203861 1.320524 5.641865 11.270304 2.087285 12 C 2.435434 3.601313 3.344685 9.965294 3.472421 13 C 3.303275 4.372484 2.957950 9.973638 4.272739 14 C 4.627346 5.866903 2.475145 10.039011 5.723418 15 C 5.746321 6.874833 3.182943 10.375967 6.757469 16 C 4.744577 6.429259 1.302479 8.885836 6.003420 17 C 6.063120 8.060011 2.305029 7.760479 7.381449 18 C 5.260465 7.368883 1.379568 6.862783 6.565618 19 C 8.190363 10.336463 6.483225 1.159635 9.053622 20 C 5.623718 7.852229 2.463277 5.388114 6.849926 21 C 6.506037 8.760026 3.726217 4.831176 7.694418 22 C 7.214731 9.469713 4.871027 3.508448 8.295215 23 C 7.143028 9.352841 5.080222 2.595385 8.126811 24 C 6.345842 8.504522 4.247579 3.510234 7.326686 25 C 5.535380 7.715147 2.868361 4.833069 6.647893 26 C 4.006457 4.281173 4.423645 11.317500 4.601596 27 C 4.350138 4.329934 5.192384 11.495504 4.677858 28 C 5.415286 4.865812 6.543575 12.811277 5.495123 29 C 6.108782 5.333319 7.212170 13.893641 6.176399 30 C 5.870019 5.289912 6.683871 13.755990 6.118615 31 C 4.887203 4.783473 5.352519 12.532840 5.380507 32 H 2.098873 2.150924 6.372505 9.604006 1.080690 33 H 3.231957 2.147887 6.119638 12.209681 3.147000 34 H 3.242246 4.981788 1.940930 8.135396 4.357294 35 H 5.105760 6.107537 3.316849 10.932707 6.143370 36 H 6.933332 8.957778 3.347526 7.717314 8.240892 37 H 6.868840 9.080626 4.065228 5.634849 8.084108 38 H 8.032180 10.272054 5.828216 3.489547 9.082817 39 H 6.610471 8.651769 4.887972 3.492822 7.467401 40 H 5.150233 7.212289 2.524486 5.647067 6.232654 41 H 4.138964 4.396952 4.943522 10.696255 4.476599 42 H 7.045688 6.041318 8.287054 14.896819 6.985799 43 H 6.668337 5.972400 7.441533 14.663936 6.893668 44 H 3.259715 3.972875 4.039756 10.880099 4.124339 45 H 2.514034 4.193957 2.734282 9.117653 3.749464 46 H 5.639074 6.896791 3.003327 9.653085 6.632561 47 H 6.652352 7.873246 3.486045 10.573463 7.727669 48 H 6.077889 6.861598 4.185744 11.333375 6.940959 11 12 13 14 15 11 C 0.000000 12 C 2.523803 0.000000 13 C 3.341560 1.553608 0.000000 14 C 4.761332 2.550064 1.564034 0.000000 15 C 5.836562 3.921459 2.559726 1.535477 0.000000 16 C 5.440357 2.967225 2.521454 1.506365 2.487617 17 C 7.216879 4.772981 4.810979 3.917126 4.685149 18 C 6.660069 4.353693 4.258081 3.669372 4.360625 19 C 10.315874 8.894020 8.894525 8.911597 9.277978 20 C 7.360425 5.317525 5.263864 4.932129 5.495822 21 C 8.329397 6.337045 6.494140 6.138174 6.787904 22 C 9.198700 7.409466 7.556938 7.334838 7.903024 23 C 9.200899 7.604487 7.592197 7.529733 7.943200 24 C 8.332364 6.780461 6.574040 6.590321 6.879278 25 C 7.369230 5.594461 5.325796 5.230692 5.568293 26 C 3.217581 2.512072 1.526217 2.538029 3.004590 27 C 3.594243 3.566193 2.532642 3.629438 3.683481 28 C 4.229564 4.701074 3.806245 4.779596 4.687596 29 C 4.541498 5.062608 4.350422 5.133938 5.129499 30 C 4.243700 4.382515 3.848948 4.427860 4.662691 31 C 3.587132 3.107745 2.563067 3.125032 3.627828 32 H 3.130623 4.458661 5.201483 6.632088 7.611685 33 H 1.080524 2.857293 3.530641 4.814867 5.834489 34 H 4.346033 2.647202 1.924681 2.497930 3.087428 35 H 4.881470 2.752514 2.166794 1.092309 2.155057 36 H 8.141602 5.731117 5.870005 4.953888 5.685150 37 H 8.568643 6.484772 6.781954 6.303478 7.067976 38 H 10.027052 8.261861 8.513391 8.264607 8.883948 39 H 8.584649 7.244452 6.919460 7.065998 7.216468 40 H 6.835208 5.128245 4.622248 4.608544 4.788954 41 H 3.890989 3.804659 2.724044 3.871321 3.833904 42 H 5.365129 6.107053 5.433252 6.185859 6.097902 43 H 4.904053 5.065620 4.698144 5.102201 5.376023 44 H 2.740758 1.090563 2.189787 2.811736 4.229987 45 H 3.310523 1.090417 2.180631 2.759282 4.195817 46 H 6.011837 4.217480 2.779027 2.168618 1.091927 47 H 6.795803 4.716817 3.511151 2.172376 1.092462 48 H 5.800232 4.243014 2.824082 2.173752 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431733 0.000000 18 C 2.226545 1.365953 0.000000 19 C 7.735740 6.614315 5.703154 0.000000 20 C 3.596451 2.537598 1.474762 4.228480 0.000000 21 C 4.717097 3.035213 2.503631 3.719971 1.400001 22 C 5.973014 4.411914 3.775576 2.453707 2.420793 23 C 6.316874 5.203211 4.267412 1.435751 2.792730 24 C 5.537998 4.938895 3.764607 2.454492 2.420651 25 C 4.155241 3.756294 2.486664 3.721086 1.399563 26 C 3.866598 6.243131 5.750784 10.267230 6.753458 27 C 4.883226 7.243189 6.559673 10.510780 7.370980 28 C 6.139043 8.536725 7.913688 11.847654 8.752694 29 C 6.585600 8.990657 8.553615 12.890527 9.543791 30 C 5.873351 8.211418 7.955656 12.701632 9.082079 31 C 4.526567 6.845377 6.597936 11.457307 7.748621 32 H 6.796849 7.995149 7.091333 8.860516 7.165738 33 H 5.699464 7.612973 7.191111 11.224539 8.043276 34 H 2.465356 4.208095 3.188215 7.078527 3.782444 35 H 2.119897 4.265960 4.328695 9.791866 5.699088 36 H 3.490283 1.079728 2.208203 6.610719 2.939270 37 H 4.822880 2.753940 2.728913 4.585226 2.160668 38 H 6.860220 5.078116 4.649183 2.674227 3.403874 39 H 6.179594 5.875412 4.633396 2.675616 3.403748 40 H 3.776976 4.022118 2.685682 4.594848 2.150319 41 H 4.905701 7.147527 6.289732 9.754612 6.914152 42 H 7.651012 10.058591 9.631638 13.909735 10.615925 43 H 6.516167 8.768623 8.653586 13.591615 9.854987 44 H 3.360105 5.098207 4.953641 9.792442 6.061685 45 H 2.574957 3.925620 3.505178 8.033278 4.421321 46 H 2.772029 4.808895 4.204805 8.592183 5.104892 47 H 2.697986 4.502199 4.416617 9.466039 5.610600 48 H 3.440258 5.717157 5.413460 10.251513 6.539566 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407759 1.399459 0.000000 24 C 2.788215 2.425578 1.398891 0.000000 25 C 2.413706 2.788628 2.408004 1.386176 0.000000 26 C 8.008897 9.046800 9.004975 7.912168 6.708793 27 C 8.684959 9.588895 9.348318 8.143249 7.066450 28 C 10.068182 10.972472 10.709561 9.484596 8.431896 29 C 10.821509 11.825463 11.689670 10.520373 9.386274 30 C 10.294480 11.398716 11.425318 10.350088 9.126747 31 C 8.937386 10.065820 10.152106 9.127169 7.871686 32 H 7.919691 8.351657 8.078502 7.332954 6.846454 33 H 9.042353 9.998490 10.057582 9.169721 8.123703 34 H 5.100108 5.985477 5.825300 4.715978 3.535703 35 H 6.793224 8.061634 8.386876 7.535427 6.162857 36 H 2.942333 4.261378 5.271723 5.279879 4.280012 37 H 1.084509 2.133697 3.385934 3.872473 3.401231 38 H 2.147351 1.083905 2.156640 3.407113 3.872503 39 H 3.872193 3.407244 2.156109 1.083987 2.147856 40 H 3.394852 3.872183 3.391294 2.142974 1.083571 41 H 8.246914 9.035952 8.663384 7.405616 6.430585 42 H 11.899664 12.892556 12.728942 11.540107 10.427804 43 H 11.020129 12.176524 12.286695 11.258006 10.001990 44 H 6.998743 8.151532 8.473007 7.720485 6.495884 45 H 5.339510 6.428603 6.726328 6.025572 4.851377 46 H 6.463784 7.450460 7.320700 6.160249 4.929008 47 H 6.816401 7.973048 8.115269 7.141794 5.825960 48 H 7.845094 8.947155 8.939533 7.825781 6.543630 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405887 1.385431 0.000000 29 C 2.824641 2.428645 1.385082 0.000000 30 C 2.442792 2.786065 2.381292 1.390393 0.000000 31 C 1.394798 2.379032 2.720961 2.393794 1.384206 32 H 5.574458 5.511252 6.296660 7.067061 7.117509 33 H 3.037156 3.513528 3.888517 3.882771 3.446245 34 H 3.197241 3.608347 4.992933 5.876646 5.635547 35 H 2.756845 4.038630 4.997279 5.053591 4.097530 36 H 7.296582 8.318232 9.606641 10.029989 9.206142 37 H 8.305405 9.121978 10.490510 11.129205 10.477902 38 H 10.017900 10.604696 11.989030 12.811768 12.339310 39 H 8.140780 8.187773 9.476536 10.605331 10.576464 40 H 5.904465 6.147509 7.491450 8.494969 8.326496 41 H 2.145592 1.081630 2.146354 3.402947 3.867590 42 H 3.907609 3.404267 2.147054 1.083165 2.162607 43 H 3.409819 3.868994 3.377980 2.162604 1.083431 44 H 2.747697 3.986234 4.920828 4.979234 4.051826 45 H 3.461139 4.469722 5.690320 6.120127 5.428692 46 H 3.332308 3.678972 4.773067 5.479263 5.251496 47 H 4.011559 4.744185 5.669428 5.993705 5.430023 48 H 2.669604 3.206107 3.958859 4.274869 3.880823 31 32 33 34 35 31 C 0.000000 32 H 6.419452 0.000000 33 H 2.988474 4.161545 0.000000 34 H 4.435702 4.992812 4.912338 0.000000 35 H 2.821872 7.126023 4.730039 3.499257 0.000000 36 H 7.842611 8.806692 8.543779 5.247743 5.211164 37 H 9.099013 8.376198 9.216635 5.630081 6.805275 38 H 10.991972 9.096345 10.831849 7.005944 8.928791 39 H 9.429572 7.383322 9.446938 5.001411 8.073523 40 H 7.129148 6.497360 7.548153 2.760988 5.623721 41 H 3.366819 5.165633 4.088561 3.167178 4.521392 42 H 3.386801 7.828347 4.644909 6.929811 6.061206 43 H 2.135333 7.911376 3.972713 6.557252 4.570010 44 H 2.816134 5.159375 2.707783 3.629701 2.568578 45 H 4.111718 4.597295 3.801682 2.534779 3.068137 46 H 4.260606 7.379322 6.166111 2.658005 3.061182 47 H 4.436044 8.580362 6.760022 3.902150 2.514673 48 H 3.080712 7.836344 5.637072 3.751711 2.474192 36 37 38 39 40 36 H 0.000000 37 H 2.336853 0.000000 38 H 4.727213 2.458518 0.000000 39 H 6.290378 4.956411 4.301634 0.000000 40 H 4.745887 4.297049 4.956066 2.473163 0.000000 41 H 8.223251 8.795544 10.074048 7.347596 5.466959 42 H 11.093999 12.212308 13.883298 11.584484 9.516876 43 H 9.714081 11.119639 13.085224 11.536958 9.243477 44 H 5.988579 7.000793 8.947935 8.245498 6.077309 45 H 4.831444 5.443008 7.240754 6.601160 4.560205 46 H 5.819964 6.901590 8.477920 6.381283 4.040761 47 H 5.394349 7.007825 8.907693 7.552513 5.154300 48 H 6.715038 8.126577 9.938052 8.087202 5.700790 41 42 43 44 45 41 H 0.000000 42 H 4.287561 0.000000 43 H 4.950597 2.519667 0.000000 44 H 4.468555 5.975966 4.531959 0.000000 45 H 4.538881 7.175177 6.084268 1.772639 0.000000 46 H 3.518183 6.439761 6.086286 4.761953 4.406864 47 H 4.912620 6.913890 6.011040 4.912819 4.850460 48 H 3.563319 5.176692 4.579759 4.426531 4.754094 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774107 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): 0.2322655 0.0729787 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5563834006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5139300648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000159 -0.000030 0.000013 Rot= 1.000000 0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001838 0.000000917 0.000000198 2 9 -0.000001384 0.000002541 0.000002296 3 9 -0.000002138 0.000000397 0.000000902 4 8 -0.000001312 0.000001715 0.000000304 5 7 0.000008676 0.000001284 0.000003153 6 7 -0.000000116 0.000002857 0.000000793 7 7 -0.000003667 0.000002372 -0.000003128 8 7 -0.000000145 0.000000049 -0.000000907 9 7 -0.000001467 -0.000000608 -0.000002169 10 6 0.000000724 -0.000008313 0.000003361 11 6 0.000001032 -0.000001159 0.000000167 12 6 0.000002589 -0.000000824 -0.000001312 13 6 0.000000337 -0.000002895 0.000001074 14 6 -0.000002027 0.000001802 0.000002653 15 6 -0.000000211 0.000000020 0.000000188 16 6 0.000000912 0.000002024 -0.000001914 17 6 -0.000004063 0.000000856 0.000005061 18 6 0.000001330 0.000001805 -0.000003093 19 6 0.000002843 -0.000007877 0.000000561 20 6 -0.000000506 -0.000002537 0.000001419 21 6 -0.000001485 0.000001339 -0.000000968 22 6 -0.000000709 -0.000000775 0.000001130 23 6 -0.000000765 0.000000510 -0.000002702 24 6 -0.000000355 0.000000039 -0.000003535 25 6 -0.000000097 -0.000002349 0.000000456 26 6 -0.000002727 0.000002143 -0.000000155 27 6 0.000000100 0.000001077 -0.000000936 28 6 0.000001339 0.000001142 -0.000004327 29 6 -0.000001858 0.000000756 0.000002074 30 6 0.000001123 0.000001322 -0.000001602 31 6 0.000002319 0.000000272 0.000000172 32 1 0.000002791 -0.000001651 -0.000000169 33 1 0.000001063 0.000001458 -0.000000332 34 1 -0.000001475 -0.000000492 -0.000001188 35 1 0.000001431 -0.000000516 0.000001016 36 1 0.000000210 -0.000000188 0.000000727 37 1 0.000000770 -0.000001166 -0.000000979 38 1 0.000001027 -0.000001700 -0.000000131 39 1 -0.000000458 -0.000001688 -0.000000881 40 1 -0.000001056 -0.000000596 -0.000001694 41 1 -0.000000412 -0.000000293 0.000000053 42 1 -0.000000010 0.000000662 0.000001118 43 1 0.000000031 0.000001897 0.000001414 44 1 -0.000000117 0.000000031 0.000000501 45 1 0.000000377 0.000000137 0.000000791 46 1 -0.000001136 0.000000350 -0.000000667 47 1 -0.000001755 0.000001664 0.000000025 48 1 -0.000001413 0.000002185 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008676 RMS 0.000001995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005555 RMS 0.000001054 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= 6.67D-10 DEPred=-2.61D-11 R=-2.55D+01 Trust test=-2.55D+01 RLast= 2.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00108 0.00315 0.00454 Eigenvalues --- 0.00516 0.00623 0.00818 0.00940 0.01093 Eigenvalues --- 0.01360 0.01491 0.01538 0.01629 0.01762 Eigenvalues --- 0.01889 0.01941 0.01985 0.02055 0.02108 Eigenvalues --- 0.02116 0.02163 0.02185 0.02253 0.02259 Eigenvalues --- 0.02321 0.02360 0.02425 0.02592 0.02784 Eigenvalues --- 0.02988 0.03217 0.03320 0.03705 0.04112 Eigenvalues --- 0.04176 0.04653 0.04867 0.05134 0.05189 Eigenvalues --- 0.05297 0.05537 0.05614 0.05850 0.06634 Eigenvalues --- 0.06753 0.07111 0.08001 0.08530 0.11250 Eigenvalues --- 0.11865 0.12456 0.13171 0.13242 0.13626 Eigenvalues --- 0.13836 0.14179 0.14560 0.14857 0.15041 Eigenvalues --- 0.15563 0.15663 0.15752 0.15986 0.16127 Eigenvalues --- 0.16631 0.17367 0.18291 0.19186 0.19722 Eigenvalues --- 0.20793 0.21223 0.21616 0.21683 0.21833 Eigenvalues --- 0.22123 0.22623 0.22719 0.23354 0.23666 Eigenvalues --- 0.23854 0.24292 0.24649 0.25364 0.26489 Eigenvalues --- 0.27118 0.27897 0.28527 0.29366 0.29492 Eigenvalues --- 0.30649 0.31506 0.32271 0.32651 0.33340 Eigenvalues --- 0.33637 0.34108 0.34255 0.34397 0.34748 Eigenvalues --- 0.34857 0.35082 0.35222 0.35392 0.35512 Eigenvalues --- 0.35585 0.35760 0.35971 0.36145 0.36418 Eigenvalues --- 0.36654 0.37002 0.37340 0.37897 0.40207 Eigenvalues --- 0.40926 0.41053 0.42499 0.43245 0.44679 Eigenvalues --- 0.45159 0.45610 0.45789 0.46662 0.47365 Eigenvalues --- 0.48159 0.48789 0.48933 0.49826 0.50440 Eigenvalues --- 0.51137 0.51368 0.52134 0.54643 0.59056 Eigenvalues --- 0.60989 0.64326 1.25372 Eigenvalue 1 is 1.10D-07 Eigenvector: D76 D74 D75 D73 D65 1 0.25854 0.25626 0.24226 0.23999 -0.19965 D67 D32 D30 D66 D63 1 -0.19686 0.18838 0.18183 -0.17554 -0.17366 Eigenvalue 2 is 1.53D-06 Eigenvector: D61 D55 D62 D58 D60 1 0.26553 0.25319 0.25247 0.24463 0.24131 D56 D59 D54 D57 D93 1 0.24013 0.23157 0.22897 0.22040 0.17701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-5.51010460D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01141 0.41512 0.43431 -0.08784 0.22701 Iteration 1 RMS(Cart)= 0.00008278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00002 0.00001 3.27710 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24743 R3 2.56125 0.00000 0.00001 0.00001 0.00001 2.56126 R4 2.53911 0.00000 -0.00001 0.00000 -0.00001 2.53910 R5 2.65189 0.00000 -0.00001 -0.00001 -0.00002 2.65187 R6 1.83956 0.00000 0.00000 -0.00001 -0.00001 1.83956 R7 2.55520 0.00000 -0.00001 -0.00001 -0.00002 2.55518 R8 2.54158 0.00000 0.00000 0.00001 0.00001 2.54158 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73367 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56899 0.00001 0.00001 0.00000 0.00002 2.56901 R12 2.49543 0.00000 -0.00001 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60701 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 -0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00001 0.00001 2.04191 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00001 2.06087 R20 2.06059 0.00000 0.00000 -0.00001 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88413 0.00000 0.00001 0.00001 0.00002 2.88415 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84662 0.00000 -0.00001 0.00001 0.00000 2.84662 R25 2.06417 0.00000 -0.00001 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00001 0.00000 0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71318 R33 2.64562 0.00000 0.00000 -0.00001 -0.00001 2.64561 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04943 0.00000 0.00000 0.00000 -0.00001 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 -0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00001 0.00001 0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61743 0.00000 0.00000 0.00001 0.00001 2.61743 R48 2.62746 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00000 0.00001 0.00000 0.00001 1.56290 A2 1.86317 0.00000 0.00000 0.00000 -0.00001 1.86317 A3 1.91280 0.00000 0.00001 0.00000 0.00000 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25786 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 -0.00001 -0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00001 0.00000 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00000 2.12247 A11 2.15089 0.00000 0.00000 0.00000 -0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92906 A13 2.14424 0.00000 0.00001 0.00000 0.00000 2.14425 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95464 0.00000 0.00002 0.00000 0.00002 1.95466 A16 1.90275 0.00000 0.00001 0.00000 0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89779 0.00000 -0.00001 0.00000 -0.00001 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00003 0.00003 1.92937 A23 1.86861 0.00000 0.00001 -0.00001 0.00000 1.86861 A24 1.91566 0.00000 -0.00001 0.00000 -0.00001 1.91565 A25 1.90766 0.00000 0.00001 -0.00001 0.00000 1.90766 A26 1.92727 0.00000 0.00000 -0.00002 -0.00002 1.92726 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92682 0.00000 0.00000 0.00000 0.00001 1.92683 A29 1.88489 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91509 0.00000 0.00000 -0.00001 0.00000 1.91509 A31 1.90283 0.00000 -0.00001 0.00000 -0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00001 0.00001 1.88969 A33 1.92178 0.00000 0.00001 -0.00001 0.00000 1.92178 A34 1.92641 0.00000 0.00000 0.00000 -0.00001 1.92640 A35 1.92849 0.00000 -0.00002 0.00000 -0.00002 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00001 1.89918 A37 1.89596 0.00000 0.00000 0.00001 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 -0.00001 -0.00001 1.98455 A40 2.14461 0.00000 0.00001 -0.00001 0.00000 2.14461 A41 2.15394 0.00000 0.00000 0.00001 0.00001 2.15395 A42 1.92603 0.00000 -0.00001 0.00000 -0.00002 1.92601 A43 2.11058 0.00000 0.00001 0.00000 0.00001 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20850 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07679 0.00000 0.00000 0.00000 0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00001 0.00000 0.00001 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09197 0.00000 -0.00001 0.00001 0.00000 2.09197 A58 2.09376 0.00000 0.00000 -0.00001 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08875 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 -0.00001 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00001 -0.00001 0.00000 2.13996 A68 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08829 0.00000 -0.00001 0.00000 -0.00001 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13752 0.00000 -0.00001 0.00000 -0.00001 2.13751 A75 2.06263 0.00000 0.00000 0.00001 0.00001 2.06264 A76 2.10129 0.00000 -0.00001 -0.00001 -0.00001 2.10127 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 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0.94170 0.00000 0.00001 -0.00005 -0.00004 0.94166 D31 3.06486 0.00000 0.00000 -0.00002 -0.00001 3.06485 D32 -1.10221 0.00000 0.00000 -0.00004 -0.00004 -1.10225 D33 3.06787 0.00000 0.00002 -0.00004 -0.00002 3.06785 D34 -1.09215 0.00000 0.00001 -0.00001 0.00000 -1.09215 D35 1.02397 0.00000 0.00001 -0.00004 -0.00003 1.02394 D36 -1.11996 0.00000 0.00000 -0.00005 -0.00005 -1.12001 D37 1.00320 0.00000 0.00000 -0.00002 -0.00002 1.00318 D38 3.11932 0.00000 -0.00001 -0.00004 -0.00005 3.11927 D39 -1.03719 0.00000 -0.00001 0.00000 -0.00001 -1.03720 D40 1.09453 0.00000 0.00000 -0.00001 -0.00001 1.09452 D41 -3.12574 0.00000 0.00001 0.00000 0.00001 -3.12574 D42 3.13164 0.00000 0.00000 -0.00002 -0.00002 3.13162 D43 -1.01983 0.00000 0.00001 -0.00003 -0.00002 -1.01985 D44 1.04308 0.00000 0.00002 -0.00002 0.00000 1.04308 D45 1.02735 0.00000 0.00000 0.00000 0.00000 1.02735 D46 -3.12411 0.00000 0.00001 -0.00001 0.00000 -3.12411 D47 -1.06120 0.00000 0.00002 0.00000 0.00002 -1.06119 D48 -0.03124 0.00000 0.00001 -0.00001 0.00000 -0.03124 D49 -3.13943 0.00000 0.00000 0.00003 0.00003 -3.13940 D50 2.04155 0.00000 0.00002 -0.00001 0.00001 2.04156 D51 -1.06664 0.00000 0.00000 0.00003 0.00003 -1.06661 D52 -2.13258 0.00000 0.00001 -0.00003 -0.00002 -2.13260 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00485 0.00000 0.00000 -0.00004 -0.00004 1.00481 D55 3.10196 0.00000 0.00001 -0.00005 -0.00003 3.10192 D56 -1.08960 0.00000 0.00000 -0.00005 -0.00005 -1.08965 D57 -1.13364 0.00000 0.00000 -0.00004 -0.00005 -1.13369 D58 0.96347 0.00000 0.00001 -0.00005 -0.00004 0.96343 D59 3.05509 0.00000 0.00000 -0.00005 -0.00005 3.05504 D60 3.08273 0.00000 0.00000 -0.00005 -0.00005 3.08267 D61 -1.10335 0.00000 0.00001 -0.00006 -0.00005 -1.10340 D62 0.98828 0.00000 -0.00001 -0.00005 -0.00006 0.98822 D63 2.36785 0.00000 -0.00006 0.00002 -0.00003 2.36782 D64 -0.78831 0.00000 -0.00006 0.00004 -0.00002 -0.78833 D65 -1.76707 0.00000 -0.00005 0.00002 -0.00003 -1.76710 D66 1.35996 0.00000 -0.00006 0.00004 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0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13900 0.00000 0.00001 0.00003 0.00004 3.13904 D87 -3.11525 0.00000 -0.00001 -0.00001 -0.00002 -3.11527 D88 0.01648 0.00000 -0.00001 0.00001 0.00000 0.01649 D89 3.13888 0.00000 0.00002 0.00007 0.00009 3.13897 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00712 0.00000 0.00002 0.00004 0.00006 0.00718 D92 -3.13068 0.00000 0.00000 -0.00002 -0.00002 -3.13070 D93 3.14073 0.00000 -0.00004 -0.00007 -0.00011 3.14062 D94 0.00187 0.00000 -0.00003 -0.00003 -0.00005 0.00182 D95 -0.00466 0.00000 -0.00002 0.00000 -0.00002 -0.00468 D96 3.13966 0.00000 -0.00001 0.00004 0.00003 3.13970 D97 -0.00007 0.00000 0.00002 0.00001 0.00002 -0.00005 D98 -3.13577 0.00000 0.00001 0.00003 0.00004 -3.13573 D99 3.13878 0.00000 0.00001 -0.00004 -0.00003 3.13875 D100 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D101 -3.10863 0.00000 -0.00002 0.00005 0.00003 -3.10860 D102 0.02609 0.00000 -0.00001 0.00002 0.00001 0.02609 D103 0.00135 0.00000 -0.00001 0.00001 0.00000 0.00135 D104 3.13607 0.00000 0.00000 -0.00002 -0.00002 3.13605 D105 -0.02361 0.00000 0.00002 0.00000 0.00002 -0.02359 D106 3.10727 0.00000 0.00002 -0.00004 -0.00002 3.10725 D107 -3.13278 0.00000 0.00001 0.00004 0.00005 -3.13274 D108 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13980 0.00000 0.00000 -0.00004 -0.00003 3.13977 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13457 0.00000 -0.00001 0.00002 0.00001 -3.13456 D113 -3.14077 0.00000 0.00000 0.00003 0.00003 -3.14074 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D115 -0.00106 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13958 0.00000 0.00000 -0.00002 -0.00002 3.13957 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14123 0.00000 -0.00001 -0.00004 -0.00004 3.14119 D119 -3.14010 0.00000 0.00000 0.00003 0.00003 -3.14007 D120 0.00059 0.00000 0.00000 -0.00001 -0.00002 0.00057 D121 3.13203 0.00000 0.00000 -0.00004 -0.00005 3.13198 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 0.00000 0.00004 0.00003 -3.13971 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000614 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-8.275715D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925905 6.672870 2 9 0 -2.016748 10.808353 2.836439 3 9 0 2.401856 9.484369 -0.008826 4 8 0 1.073573 8.395211 4.459966 5 7 0 1.118787 11.162728 5.088437 6 7 0 2.141097 10.899709 5.933418 7 7 0 2.716648 12.529585 4.474677 8 7 0 -0.509338 7.358232 6.484873 9 7 0 3.786618 4.284712 11.984557 10 6 0 3.070449 11.743868 5.526155 11 6 0 1.482735 12.129576 4.227256 12 6 0 -0.105886 10.394605 5.141424 13 6 0 -0.065413 9.168557 4.188083 14 6 0 -1.363892 8.315535 4.368352 15 6 0 -1.368300 7.099388 3.430977 16 6 0 -1.496623 7.856792 5.797012 17 6 0 -2.208040 7.236904 8.038228 18 6 0 -0.889374 7.009076 7.764279 19 6 0 2.996882 4.747991 11.272914 20 6 0 0.111164 6.432813 8.681762 21 6 0 -0.107127 6.404110 10.064339 22 6 0 0.833396 5.849681 10.917511 23 6 0 2.017883 5.320629 10.392551 24 6 0 2.251798 5.352514 9.013719 25 6 0 1.302034 5.905740 8.169110 26 6 0 0.056804 9.654359 2.746407 27 6 0 1.182310 9.332444 1.990202 28 6 0 1.304645 9.809532 0.695270 29 6 0 0.340805 10.608800 0.103116 30 6 0 -0.787686 10.936442 0.846313 31 6 0 -0.908157 10.458239 2.139702 32 1 0 4.035959 11.799227 6.008463 33 1 0 0.825767 12.505524 3.456152 34 1 0 0.919378 7.960342 5.317124 35 1 0 -2.220473 8.950643 4.131624 36 1 0 -2.756237 7.023384 8.943604 37 1 0 -1.010020 6.833199 10.484840 38 1 0 0.659250 5.832777 11.987202 39 1 0 3.170982 4.943548 8.610140 40 1 0 1.477339 5.927268 7.100028 41 1 0 1.958716 8.715631 2.422239 42 1 0 0.471838 10.964855 -0.911428 43 1 0 -1.573623 11.558410 0.434874 44 1 0 -0.944858 11.045786 4.893581 45 1 0 -0.215992 10.058817 6.172989 46 1 0 -0.485674 6.482569 3.612114 47 1 0 -2.261878 6.493546 3.598157 48 1 0 -1.360979 7.421085 2.387161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896668 0.000000 3 F 8.727252 5.419643 0.000000 4 O 4.652321 4.243722 4.787557 0.000000 5 N 5.466628 3.876682 5.517721 2.838339 0.000000 6 N 5.978000 5.185296 6.114036 3.095671 1.352142 7 N 7.655835 5.296367 5.429017 4.448928 2.190470 8 N 2.553428 5.242776 7.427222 2.771494 4.367495 9 N 9.349794 12.646147 13.145160 8.993124 10.098559 10 C 7.255489 5.830037 6.015677 4.042001 2.082859 11 C 6.608551 3.990788 5.078020 3.763914 1.344948 12 C 4.094882 3.022505 5.800204 2.419315 1.446598 13 C 4.035076 2.885061 4.878647 1.403308 2.487908 14 C 2.848255 2.997853 5.891240 2.440487 3.845611 15 C 3.718684 3.811874 5.633334 2.949698 5.044155 16 C 1.734165 4.212747 7.180174 2.946776 4.274536 17 C 1.718468 6.312721 9.542395 4.991454 5.931369 18 C 2.540031 6.323693 8.796614 4.085708 5.333448 19 C 8.192882 11.534236 12.250101 7.963516 9.106253 20 C 3.986612 7.605338 9.491342 4.754029 6.024896 21 C 4.705210 8.676782 10.828279 6.063623 6.993347 22 C 6.079429 9.900277 11.621353 6.945307 7.892276 23 C 6.761654 10.172915 11.210388 6.748358 7.941795 24 C 6.292596 9.281458 9.924770 5.602043 7.102826 25 C 4.975583 7.967893 8.994155 4.472964 6.095904 26 C 5.262926 2.374748 3.622081 2.357023 2.981290 27 C 6.428729 3.623313 2.346590 2.643854 3.599033 28 C 7.598606 4.076015 1.343635 4.028229 4.600608 29 C 7.839997 3.615097 2.350491 4.941565 5.075974 30 C 6.918816 2.342562 3.607348 4.793811 4.656336 31 C 5.594973 1.355359 4.064576 3.683336 3.646896 32 H 8.051885 6.904986 6.651062 4.770839 3.124335 33 H 6.774487 3.368134 4.859784 4.238363 2.133851 34 H 4.139590 4.783911 5.734643 0.973451 3.216728 35 H 2.846559 2.273784 6.228492 3.356643 4.118188 36 H 2.454841 7.222901 10.621128 6.054119 6.856551 37 H 4.433102 8.678329 11.348419 6.563561 7.238632 38 H 6.778875 10.754245 12.659995 7.962224 8.729977 39 H 7.115251 9.728521 9.772266 5.791118 7.435865 40 H 4.914247 7.362869 8.002718 3.636440 5.620062 41 H 6.572572 4.511692 2.587935 2.244656 3.715155 42 H 8.874305 4.501562 2.594513 5.984733 6.037887 43 H 7.356547 2.554693 4.505879 5.763232 5.390852 44 H 4.133923 2.331771 6.137761 3.359707 2.076120 45 H 3.536108 3.864854 6.737801 2.713855 2.043651 46 H 4.210926 4.653845 5.519043 2.609273 5.163111 47 H 3.469616 4.388378 6.611033 3.935007 5.954082 48 H 4.613196 3.479291 4.914959 3.342527 5.238895 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457687 6.418004 0.000000 9 N 9.114945 11.203619 7.625503 0.000000 10 C 1.319909 1.359461 5.741761 9.892566 0.000000 11 C 2.203860 1.320517 5.641889 11.270558 2.087281 12 C 2.435430 3.601304 3.344726 9.965483 3.472410 13 C 3.303296 4.372472 2.957971 9.973721 4.272738 14 C 4.627346 5.866884 2.475147 10.039017 5.723404 15 C 5.746348 6.874820 3.182938 10.375900 6.757474 16 C 4.744571 6.429247 1.302477 8.885837 6.003404 17 C 6.063115 8.060020 2.305042 7.760469 7.381441 18 C 5.260497 7.368914 1.379571 6.862784 6.565641 19 C 8.190618 10.336720 6.483230 1.159632 9.053891 20 C 5.623805 7.852308 2.463279 5.388113 6.850002 21 C 6.506107 8.760107 3.726218 4.831184 7.694486 22 C 7.214850 9.469840 4.871030 3.508452 8.295334 23 C 7.143192 9.352998 5.080218 2.595387 8.126974 24 C 6.346013 8.504666 4.247569 3.510235 7.326848 25 C 5.535529 7.715264 2.868354 4.833066 6.648025 26 C 4.006521 4.281193 4.423669 11.317599 4.601641 27 C 4.350235 4.329956 5.192423 11.495614 4.677927 28 C 5.415379 4.865836 6.543616 12.811394 5.495195 29 C 6.108854 5.333347 7.212195 13.893752 6.176462 30 C 5.870072 5.289942 6.683892 13.756098 6.118665 31 C 4.887241 4.783492 5.352533 12.532938 5.380540 32 H 2.098873 2.150932 6.372530 9.604364 1.080693 33 H 3.231962 2.147883 6.119663 12.209918 3.147003 34 H 3.242267 4.981755 1.940981 8.135477 4.357277 35 H 5.105743 6.107510 3.316857 10.932732 6.143344 36 H 6.933325 8.957792 3.347541 7.717297 8.240885 37 H 6.868878 9.080690 4.065227 5.634862 8.084148 38 H 8.032308 10.272204 5.828227 3.489548 9.082951 39 H 6.610701 8.651962 4.887966 3.492816 7.467625 40 H 5.150410 7.212417 2.524472 5.647069 6.232809 41 H 4.139062 4.396955 4.943563 10.696364 4.476658 42 H 7.045749 6.041331 8.287081 14.896929 6.985851 43 H 6.668359 5.972404 7.441551 14.664039 6.893688 44 H 3.259711 3.972879 4.039795 10.880300 4.124337 45 H 2.514034 4.193965 2.734316 9.117867 3.749465 46 H 5.639105 6.896759 3.003347 9.653023 6.632559 47 H 6.652361 7.873232 3.486002 10.573314 7.727663 48 H 6.077935 6.861599 4.185748 11.333340 6.940986 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341546 1.553606 0.000000 14 C 4.761313 2.550049 1.564030 0.000000 15 C 5.836544 3.921450 2.559723 1.535482 0.000000 16 C 5.440348 2.967227 2.521456 1.506364 2.487619 17 C 7.216894 4.773008 4.811003 3.917144 4.685171 18 C 6.660101 4.353738 4.258104 3.669376 4.360622 19 C 10.316091 8.894189 8.894599 8.911604 9.277922 20 C 7.360498 5.317603 5.263899 4.932133 5.495805 21 C 8.329475 6.337125 6.494174 6.138181 6.787890 22 C 9.198817 7.409573 7.556984 7.334848 7.903000 23 C 9.201033 7.604602 7.592240 7.529730 7.943155 24 C 8.332482 6.780563 6.574072 6.590307 6.879221 25 C 7.369328 5.594554 5.325830 5.230682 5.568247 26 C 3.217591 2.512078 1.526227 2.538017 3.004569 27 C 3.594247 3.566207 2.532657 3.629442 3.683474 28 C 4.229568 4.701084 3.806264 4.779607 4.687601 29 C 4.541508 5.062603 4.350432 5.133935 5.129490 30 C 4.243720 4.382512 3.848963 4.427857 4.662679 31 C 3.587146 3.107736 2.563076 3.125021 3.627810 32 H 3.130620 4.458655 5.201487 6.632079 7.611697 33 H 1.080531 2.857288 3.530619 4.814844 5.834455 34 H 4.345998 2.647202 1.924664 2.497930 3.087436 35 H 4.881446 2.752490 2.166785 1.092307 2.155053 36 H 8.141622 5.731149 5.870033 4.953908 5.685173 37 H 8.568710 6.484841 6.781986 6.303488 7.067969 38 H 10.027191 8.261985 8.513450 8.264627 8.883931 39 H 8.584803 7.244576 6.919505 7.065985 7.216401 40 H 6.835311 5.128337 4.622280 4.608521 4.788889 41 H 3.890973 3.804669 2.724049 3.871325 3.833905 42 H 5.365125 6.107042 5.433262 6.185861 6.097903 43 H 4.904051 5.065600 4.698156 5.102203 5.376027 44 H 2.740766 1.090566 2.189780 2.811712 4.229961 45 H 3.310528 1.090415 2.180617 2.759242 4.195791 46 H 6.011799 4.217471 2.779010 2.168624 1.091927 47 H 6.795788 4.716804 3.511148 2.172378 1.092463 48 H 5.800220 4.242999 2.824087 2.173745 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431753 0.000000 18 C 2.226547 1.365956 0.000000 19 C 7.735744 6.614310 5.703158 0.000000 20 C 3.596453 2.537599 1.474764 4.228482 0.000000 21 C 4.717103 3.035212 2.503632 3.719980 1.399998 22 C 5.973022 4.411915 3.775580 2.453712 2.420792 23 C 6.316870 5.203208 4.267412 1.435755 2.792728 24 C 5.537984 4.938893 3.764606 2.454498 2.420652 25 C 4.155230 3.756295 2.486666 3.721087 1.399567 26 C 3.866597 6.243154 5.750810 10.267318 6.753499 27 C 4.883240 7.243230 6.559716 10.510881 7.371037 28 C 6.139060 8.536767 7.913732 11.847759 8.752752 29 C 6.585601 8.990678 8.553640 12.890625 9.543834 30 C 5.873351 8.211432 7.955676 12.701727 9.082117 31 C 4.526559 6.845386 6.597950 11.457392 7.748653 32 H 6.796835 7.995140 7.091357 8.860816 7.165818 33 H 5.699459 7.613000 7.191148 11.224742 8.043350 34 H 2.465376 4.208149 3.188269 7.078605 3.782505 35 H 2.119903 4.265983 4.328706 9.791890 5.699101 36 H 3.490306 1.079730 2.208210 6.610709 2.939272 37 H 4.822888 2.753932 2.728908 4.585239 2.160660 38 H 6.860239 5.078122 4.649193 2.674227 3.403876 39 H 6.179580 5.875410 4.633397 2.675615 3.403752 40 H 3.776952 4.022112 2.685678 4.594854 2.150324 41 H 4.905717 7.147574 6.289780 9.754712 6.914212 42 H 7.651017 10.058613 9.631665 13.909832 10.615968 43 H 6.516166 8.768630 8.653601 13.591704 9.855019 44 H 3.360106 5.098236 4.953687 9.792621 6.061766 45 H 2.574934 3.925628 3.505220 8.033471 4.421411 46 H 2.772055 4.808956 4.204838 8.592137 5.104902 47 H 2.697966 4.502189 4.416572 9.465908 5.610531 48 H 3.440250 5.717166 5.413461 10.251487 6.539563 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407762 1.399460 0.000000 24 C 2.788222 2.425585 1.398896 0.000000 25 C 2.413711 2.788632 2.408004 1.386173 0.000000 26 C 8.008940 9.046856 9.005030 7.912210 6.708834 27 C 8.685014 9.588964 9.348385 8.143306 7.066508 28 C 10.068239 10.972543 10.709631 9.484656 8.431956 29 C 10.821553 11.825523 11.689731 10.520422 9.386320 30 C 10.294522 11.398775 11.425376 10.350132 9.126787 31 C 8.937420 10.065870 10.152156 9.127204 7.871719 32 H 7.919758 8.351782 8.078681 7.333137 6.846600 33 H 9.042438 9.998609 10.057708 9.169824 8.123790 34 H 5.100159 5.985534 5.825355 4.716029 3.535766 35 H 6.793245 8.061659 8.386887 7.535423 6.162856 36 H 2.942334 4.261379 5.271720 5.279880 4.280015 37 H 1.084506 2.133704 3.385938 3.872477 3.401231 38 H 2.147360 1.083906 2.156638 3.407119 3.872508 39 H 3.872200 3.407248 2.156111 1.083987 2.147856 40 H 3.394856 3.872190 3.391298 2.142975 1.083574 41 H 8.246971 9.036020 8.663452 7.405678 6.430649 42 H 11.899708 12.892615 12.729001 11.540155 10.427849 43 H 11.020164 12.176576 12.286747 11.258045 10.002024 44 H 6.998834 8.151651 8.473129 7.720589 6.495975 45 H 5.339600 6.428727 6.726464 6.025697 4.851489 46 H 6.463797 7.450458 7.320671 6.160204 4.928981 47 H 6.816338 7.972968 8.115163 7.141677 5.825856 48 H 7.845090 8.947148 8.939513 7.825754 6.543611 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405898 1.385434 0.000000 29 C 2.824642 2.428643 1.385086 0.000000 30 C 2.442797 2.786068 2.381300 1.390389 0.000000 31 C 1.394799 2.379037 2.720973 2.393795 1.384213 32 H 5.574509 5.511330 6.296744 7.067136 7.117566 33 H 3.037134 3.513484 3.888465 3.882730 3.446231 34 H 3.197235 3.608352 4.992941 5.876645 5.635547 35 H 2.756816 4.038613 4.997267 5.053563 4.097504 36 H 7.296607 8.318275 9.606684 10.030010 9.206157 37 H 8.305444 9.122029 10.490562 11.129244 10.477940 38 H 10.017970 10.604776 11.989113 12.811842 12.339385 39 H 8.140836 8.187845 9.476612 10.605397 10.576523 40 H 5.904502 6.147568 7.491510 8.495012 8.326530 41 H 2.145592 1.081629 2.146357 3.402949 3.867592 42 H 3.907609 3.404261 2.147049 1.083164 2.162606 43 H 3.409822 3.868997 3.377989 2.162604 1.083431 44 H 2.747681 3.986226 4.920813 4.979200 4.051794 45 H 3.461137 4.469740 5.690333 6.120120 5.428677 46 H 3.332264 3.678934 4.773039 5.479226 5.251461 47 H 4.011546 4.744185 5.669444 5.993712 5.430028 48 H 2.669584 3.206118 3.958879 4.274863 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419490 0.000000 33 H 2.988462 4.161548 0.000000 34 H 4.435694 4.992801 4.912297 0.000000 35 H 2.821839 7.126002 4.730013 3.499254 0.000000 36 H 7.842622 8.806682 8.543813 5.247799 5.211192 37 H 9.099045 8.376233 9.216715 5.630126 6.805301 38 H 10.992039 9.096483 10.831994 7.006007 8.928830 39 H 9.429622 7.383579 9.447069 5.001472 8.073519 40 H 7.129174 6.497535 7.548234 2.761061 5.623703 41 H 3.366819 5.165705 4.088501 3.167182 4.521377 42 H 3.386803 7.828412 4.644855 6.929809 6.061185 43 H 2.135336 7.911403 3.972684 6.557249 4.569991 44 H 2.816099 5.159377 2.707795 3.629701 2.568540 45 H 4.111695 4.597303 3.801690 2.534792 3.068088 46 H 4.260568 7.379330 6.166052 2.658015 3.061179 47 H 4.436039 8.580361 6.760000 3.902145 2.514683 48 H 3.080680 7.836383 5.637031 3.751734 2.474152 36 37 38 39 40 36 H 0.000000 37 H 2.336846 0.000000 38 H 4.727217 2.458536 0.000000 39 H 6.290376 4.956415 4.301635 0.000000 40 H 4.745883 4.297047 4.956073 2.473170 0.000000 41 H 8.223301 8.795594 10.074124 7.347674 5.467029 42 H 11.094021 12.212346 13.883371 11.584549 9.516919 43 H 9.714088 11.119671 13.085292 11.537012 9.243506 44 H 5.988614 7.000879 8.948077 8.245620 6.077390 45 H 4.831459 5.443082 7.240893 6.601308 4.560314 46 H 5.820028 6.901612 8.477923 6.381221 4.040709 47 H 5.394342 7.007775 8.907619 7.552380 5.154175 48 H 6.715046 8.126572 9.938049 8.087171 5.700759 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950599 2.519672 0.000000 44 H 4.468545 5.975927 4.531909 0.000000 45 H 4.538902 7.175164 6.084234 1.772636 0.000000 46 H 3.518154 6.439732 6.086267 4.761928 4.406854 47 H 4.912622 6.913911 6.011065 4.912795 4.850419 48 H 3.563349 5.176699 4.579749 4.426483 4.754063 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774114 1.771569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322673 0.0729771 0.0655153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5498848610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5074316555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000108 0.000033 -0.000034 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000739 0.000000506 -0.000000267 2 9 0.000000746 0.000000816 -0.000002559 3 9 -0.000000608 -0.000000840 -0.000001566 4 8 0.000001054 -0.000002820 0.000000848 5 7 0.000000487 0.000004165 -0.000004007 6 7 0.000003712 -0.000001266 0.000002076 7 7 0.000002678 -0.000001964 0.000004083 8 7 0.000001196 -0.000001512 0.000000564 9 7 0.000002595 -0.000004599 0.000001990 10 6 0.000006333 -0.000000640 0.000000583 11 6 -0.000006390 -0.000001208 -0.000004206 12 6 -0.000002264 0.000000064 -0.000000155 13 6 -0.000003345 0.000006013 -0.000007546 14 6 -0.000000307 -0.000003825 0.000001696 15 6 -0.000002202 0.000002436 0.000001736 16 6 -0.000003741 0.000003507 0.000002769 17 6 -0.000000405 0.000002236 -0.000001072 18 6 0.000001687 0.000000440 -0.000001905 19 6 -0.000001591 0.000001255 -0.000005004 20 6 0.000001905 -0.000001865 -0.000002475 21 6 0.000001989 -0.000001638 0.000001118 22 6 -0.000000648 -0.000000896 -0.000001342 23 6 -0.000001801 -0.000004275 -0.000003844 24 6 -0.000001681 -0.000003620 0.000001545 25 6 -0.000002526 0.000000735 -0.000001050 26 6 0.000000945 0.000002769 -0.000000279 27 6 -0.000003613 0.000002658 0.000000277 28 6 -0.000005177 0.000003076 0.000001953 29 6 0.000003708 -0.000001177 0.000000142 30 6 -0.000001293 0.000001564 0.000006049 31 6 0.000002864 0.000002420 -0.000000012 32 1 0.000000903 -0.000001436 -0.000000528 33 1 0.000003349 -0.000001133 0.000003395 34 1 -0.000000453 -0.000002660 0.000001702 35 1 0.000000248 0.000000103 0.000002245 36 1 0.000000823 0.000000495 -0.000000898 37 1 -0.000000108 0.000000262 0.000000654 38 1 0.000000597 -0.000000940 -0.000000652 39 1 0.000000090 -0.000000835 -0.000001242 40 1 -0.000000944 0.000000061 0.000000174 41 1 0.000000564 -0.000001162 0.000000013 42 1 -0.000001001 0.000001063 0.000000333 43 1 -0.000000167 0.000000908 0.000000569 44 1 0.000002584 -0.000000450 0.000001533 45 1 0.000001038 0.000000508 0.000002841 46 1 -0.000001256 0.000000245 -0.000000877 47 1 -0.000000500 0.000001798 -0.000000486 48 1 -0.000000814 0.000000657 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007546 RMS 0.000002303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005507 RMS 0.000001348 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= 5.82D-10 DEPred=-8.28D-10 R=-7.03D-01 Trust test=-7.03D-01 RLast= 3.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00178 0.00271 0.00466 Eigenvalues --- 0.00595 0.00654 0.00845 0.00965 0.01091 Eigenvalues --- 0.01371 0.01485 0.01550 0.01699 0.01779 Eigenvalues --- 0.01833 0.01957 0.01999 0.02061 0.02107 Eigenvalues --- 0.02118 0.02138 0.02173 0.02207 0.02257 Eigenvalues --- 0.02332 0.02389 0.02413 0.02549 0.02829 Eigenvalues --- 0.02952 0.03058 0.03304 0.03437 0.03955 Eigenvalues --- 0.04090 0.04208 0.04783 0.05131 0.05154 Eigenvalues --- 0.05221 0.05259 0.05547 0.05932 0.06039 Eigenvalues --- 0.06989 0.07171 0.08161 0.08610 0.11042 Eigenvalues --- 0.11753 0.12604 0.12880 0.13152 0.13671 Eigenvalues --- 0.13813 0.14443 0.14529 0.14715 0.15082 Eigenvalues --- 0.15494 0.15687 0.15734 0.16009 0.16143 Eigenvalues --- 0.16595 0.17337 0.18262 0.19146 0.20136 Eigenvalues --- 0.20638 0.21037 0.21510 0.21644 0.21923 Eigenvalues --- 0.22179 0.22546 0.22906 0.23222 0.23649 Eigenvalues --- 0.24163 0.24364 0.24713 0.25591 0.26512 Eigenvalues --- 0.27263 0.27841 0.28478 0.28636 0.29537 Eigenvalues --- 0.30532 0.31750 0.32191 0.32779 0.33287 Eigenvalues --- 0.33842 0.34115 0.34294 0.34635 0.34686 Eigenvalues --- 0.34987 0.35124 0.35339 0.35444 0.35557 Eigenvalues --- 0.35651 0.35888 0.36052 0.36199 0.36416 Eigenvalues --- 0.36646 0.37148 0.37694 0.38735 0.40376 Eigenvalues --- 0.40882 0.41746 0.42408 0.43880 0.44540 Eigenvalues --- 0.44724 0.45500 0.45813 0.46841 0.47809 Eigenvalues --- 0.48110 0.48813 0.48944 0.49852 0.50685 Eigenvalues --- 0.51077 0.51552 0.52236 0.54705 0.58936 Eigenvalues --- 0.60547 0.64548 1.25363 Eigenvalue 1 is 4.06D-07 Eigenvector: D55 D54 D56 D61 D58 1 0.24731 0.22972 0.21732 0.21676 0.21421 D60 D57 D62 D59 D32 1 0.19917 0.19662 0.18677 0.18423 -0.17798 Eigenvalue 2 is 4.73D-06 Eigenvector: D64 D75 D66 D20 D63 1 0.24965 -0.23899 0.22657 0.22331 0.21303 D68 D76 D8 D65 D73 1 0.21248 -0.21069 -0.19142 0.18996 -0.18401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-8.51400298D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.02003 -0.02495 0.85089 0.53201 -0.33792 Iteration 1 RMS(Cart)= 0.00012406 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 3.27710 0.00000 -0.00002 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 -0.00001 0.00001 0.00000 3.24744 R3 2.56126 0.00000 -0.00001 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00001 0.00001 2.53912 R5 2.65187 0.00000 0.00001 0.00001 0.00003 2.65189 R6 1.83956 0.00000 0.00001 0.00001 0.00002 1.83958 R7 2.55518 0.00001 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 -0.00001 0.00000 -0.00001 2.54157 R9 2.73367 0.00000 0.00001 0.00002 0.00003 2.73370 R10 2.49427 0.00000 0.00000 -0.00001 0.00000 2.49426 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00001 0.00000 0.00001 2.49543 R13 2.46132 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 -0.00001 -0.00001 -0.00002 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04191 0.00000 -0.00001 0.00000 -0.00001 2.04189 R18 2.93589 0.00000 0.00000 -0.00004 -0.00004 2.93585 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00001 -0.00001 0.00000 2.06059 R21 2.95559 0.00000 0.00001 -0.00001 0.00000 2.95559 R22 2.88415 0.00000 -0.00001 0.00002 0.00002 2.88417 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84662 0.00000 -0.00001 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00000 -0.00001 2.06415 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 -0.00001 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 0.00001 0.00000 2.04040 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71320 R33 2.64561 0.00000 0.00001 0.00001 0.00002 2.64563 R34 2.64480 0.00000 -0.00001 0.00000 -0.00001 2.64479 R35 2.61840 0.00000 -0.00001 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 -0.00001 -0.00001 -0.00002 2.64351 R40 2.61949 0.00000 0.00000 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 -0.00001 2.04765 R43 2.63360 0.00000 -0.00001 -0.00001 -0.00001 2.63359 R44 2.63579 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 -0.00001 0.00000 2.04398 R47 2.61743 0.00000 -0.00001 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 -0.00001 0.00000 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 -0.00001 -0.00001 1.86315 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25784 0.00000 0.00000 -0.00001 -0.00001 2.25783 A6 1.78761 0.00000 0.00000 0.00001 0.00001 1.78762 A7 1.78547 0.00000 0.00001 0.00001 0.00002 1.78548 A8 1.95826 0.00000 0.00000 0.00001 0.00000 1.95826 A9 2.00981 0.00000 -0.00001 -0.00001 -0.00002 2.00979 A10 2.12247 0.00000 0.00000 0.00001 0.00002 2.12249 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92906 0.00000 -0.00001 -0.00001 -0.00001 1.92904 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00002 0.00002 1.95468 A16 1.90276 0.00000 0.00000 0.00002 0.00002 1.90278 A17 1.85840 0.00000 -0.00001 -0.00001 -0.00002 1.85838 A18 1.93029 0.00000 0.00000 -0.00002 -0.00003 1.93026 A19 1.91785 0.00000 0.00001 -0.00001 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 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0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13904 0.00000 -0.00003 -0.00003 -0.00006 3.13898 D87 -3.11527 0.00000 0.00002 0.00000 0.00001 -3.11526 D88 0.01649 0.00000 -0.00001 -0.00003 -0.00004 0.01645 D89 3.13897 0.00000 -0.00007 0.00004 -0.00003 3.13894 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00107 D91 0.00718 0.00000 -0.00004 0.00007 0.00002 0.00720 D92 -3.13070 0.00000 0.00002 0.00002 0.00004 -3.13066 D93 3.14062 0.00000 0.00007 -0.00004 0.00003 3.14065 D94 0.00182 0.00000 0.00003 -0.00004 -0.00001 0.00181 D95 -0.00468 0.00000 0.00000 0.00001 0.00001 -0.00467 D96 3.13970 0.00000 -0.00004 0.00001 -0.00003 3.13967 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13573 0.00000 -0.00003 0.00000 -0.00003 -3.13576 D99 3.13875 0.00000 0.00004 0.00001 0.00004 3.13879 D100 0.00306 0.00000 0.00001 0.00000 0.00002 0.00308 D101 -3.10860 0.00000 -0.00005 0.00003 -0.00002 -3.10862 D102 0.02609 0.00000 -0.00002 0.00005 0.00002 0.02612 D103 0.00135 0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.13605 0.00000 0.00002 0.00002 0.00004 3.13609 D105 -0.02359 0.00000 0.00000 -0.00007 -0.00006 -0.02366 D106 3.10725 0.00000 0.00004 -0.00002 0.00002 3.10727 D107 -3.13274 0.00000 -0.00004 -0.00004 -0.00008 -3.13282 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13977 0.00000 0.00004 0.00002 0.00006 3.13983 D110 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00007 D111 0.00513 0.00000 0.00001 0.00001 0.00001 0.00514 D112 -3.13456 0.00000 -0.00002 -0.00003 -0.00005 -3.13462 D113 -3.14074 0.00000 -0.00003 -0.00001 -0.00004 -3.14078 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D115 -0.00106 0.00000 0.00000 0.00003 0.00002 -0.00103 D116 3.13957 0.00000 0.00002 0.00003 0.00005 3.13962 D117 0.00054 0.00000 0.00000 -0.00002 -0.00003 0.00052 D118 3.14119 0.00000 0.00004 0.00001 0.00004 3.14123 D119 -3.14007 0.00000 -0.00003 -0.00003 -0.00006 -3.14012 D120 0.00057 0.00000 0.00001 0.00000 0.00001 0.00059 D121 3.13198 0.00000 0.00004 0.00005 0.00009 3.13208 D122 0.00095 0.00000 0.00001 0.00001 0.00001 0.00096 D123 -0.00868 0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13971 0.00000 -0.00004 -0.00002 -0.00006 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000816 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.532102D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925977 6.672831 2 9 0 -2.016813 10.808294 2.836353 3 9 0 2.401805 9.484405 -0.008918 4 8 0 1.073574 8.395170 4.459925 5 7 0 1.118825 11.162604 5.088514 6 7 0 2.141078 10.899532 5.933556 7 7 0 2.716715 12.529527 4.475005 8 7 0 -0.509355 7.358224 6.484838 9 7 0 3.786825 4.284914 11.984424 10 6 0 3.070433 11.743778 5.526489 11 6 0 1.482840 12.129489 4.227411 12 6 0 -0.105888 10.394510 5.141388 13 6 0 -0.065422 9.168515 4.188010 14 6 0 -1.363896 8.315490 4.368308 15 6 0 -1.368324 7.099309 3.430985 16 6 0 -1.496630 7.856815 5.796982 17 6 0 -2.208033 7.237037 8.038213 18 6 0 -0.889380 7.009113 7.764251 19 6 0 2.996970 4.748103 11.272854 20 6 0 0.111151 6.432838 8.681737 21 6 0 -0.107115 6.404170 10.064329 22 6 0 0.833426 5.849764 10.917501 23 6 0 2.017900 5.320697 10.392528 24 6 0 2.251778 5.352527 9.013697 25 6 0 1.301998 5.905731 8.169086 26 6 0 0.056792 9.654375 2.746346 27 6 0 1.182292 9.332489 1.990132 28 6 0 1.304617 9.809604 0.695211 29 6 0 0.340776 10.608865 0.103066 30 6 0 -0.787709 10.936498 0.846283 31 6 0 -0.908172 10.458268 2.139655 32 1 0 4.035894 11.799146 6.008895 33 1 0 0.825955 12.505467 3.456261 34 1 0 0.919331 7.960264 5.317067 35 1 0 -2.220465 8.950602 4.131563 36 1 0 -2.756223 7.023574 8.943608 37 1 0 -1.009992 6.833283 10.484840 38 1 0 0.659321 5.832938 11.987200 39 1 0 3.170966 4.943570 8.610121 40 1 0 1.477290 5.927236 7.100005 41 1 0 1.958688 8.715640 2.422135 42 1 0 0.471782 10.964900 -0.911489 43 1 0 -1.573676 11.558429 0.434845 44 1 0 -0.944834 11.045712 4.893520 45 1 0 -0.216057 10.058687 6.172936 46 1 0 -0.485782 6.482387 3.612207 47 1 0 -2.261982 6.493566 3.598089 48 1 0 -1.360875 7.420976 2.387166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896615 0.000000 3 F 8.727257 5.419634 0.000000 4 O 4.652315 4.243778 4.787608 0.000000 5 N 5.466509 3.876853 5.517809 2.838286 0.000000 6 N 5.977841 5.185466 6.114210 3.095639 1.352148 7 N 7.655704 5.296614 5.429319 4.448938 2.190462 8 N 2.553433 5.242792 7.427272 2.771497 4.367379 9 N 9.349844 12.646103 13.145085 8.992999 10.098239 10 C 7.255335 5.830269 6.016026 4.042052 2.082873 11 C 6.608451 3.991011 5.078135 3.763868 1.344943 12 C 4.094781 3.022589 5.800213 2.419274 1.446612 13 C 4.035057 2.885097 4.878648 1.403322 2.487919 14 C 2.848242 2.997877 5.891263 2.440493 3.845603 15 C 3.718668 3.811916 5.633426 2.949718 5.044173 16 C 1.734158 4.212737 7.180204 2.946778 4.274433 17 C 1.718469 6.312670 9.542410 4.991429 5.931170 18 C 2.540047 6.323690 8.796654 4.085696 5.333286 19 C 8.192922 11.534231 12.250109 7.963450 9.106004 20 C 3.986631 7.605351 9.491399 4.754020 6.024728 21 C 4.705245 8.676802 10.828335 6.063617 6.993165 22 C 6.079468 9.900295 11.621406 6.945290 7.892073 23 C 6.761681 10.172926 11.210439 6.748327 7.941586 24 C 6.292614 9.281479 9.924844 5.602025 7.102651 25 C 4.975594 7.967916 8.994233 4.472958 6.095752 26 C 5.262919 2.374757 3.622079 2.357074 2.981346 27 C 6.428737 3.623309 2.346591 2.643911 3.599072 28 C 7.598608 4.075999 1.343642 4.028285 4.600679 29 C 7.839993 3.615087 2.350487 4.941626 5.076090 30 C 6.918795 2.342543 3.607346 4.793864 4.656449 31 C 5.594955 1.355357 4.064569 3.683388 3.646996 32 H 8.051718 6.905221 6.651492 4.770922 3.124353 33 H 6.774437 3.368384 4.859792 4.238301 2.133847 34 H 4.139554 4.783949 5.734706 0.973461 3.216678 35 H 2.846541 2.273778 6.228476 3.356639 4.118200 36 H 2.454840 7.222839 10.621142 6.054092 6.856334 37 H 4.433148 8.678351 11.348470 6.563562 7.238454 38 H 6.778918 10.754249 12.660028 7.962192 8.729739 39 H 7.115268 9.728538 9.772340 5.791090 7.435683 40 H 4.914249 7.362894 8.002810 3.636441 5.619935 41 H 6.572589 4.511695 2.587928 2.244708 3.715183 42 H 8.874293 4.501550 2.594511 5.984794 6.038029 43 H 7.356503 2.554665 4.505879 5.763282 5.391000 44 H 4.133836 2.331833 6.137717 3.359665 2.076144 45 H 3.535940 3.864896 6.737827 2.713824 2.043652 46 H 4.210855 4.653975 5.519313 2.609398 5.163205 47 H 3.469641 4.388306 6.611091 3.935072 5.954086 48 H 4.613213 3.479360 4.914949 3.342443 5.238891 6 7 8 9 10 6 N 0.000000 7 N 2.261772 0.000000 8 N 4.457529 6.417891 0.000000 9 N 9.114530 11.203131 7.625473 0.000000 10 C 1.319908 1.359461 5.741637 9.892058 0.000000 11 C 2.203861 1.320523 5.641789 11.270180 2.087301 12 C 2.435454 3.601313 3.344649 9.965316 3.472440 13 C 3.303331 4.372534 2.957980 9.973637 4.272832 14 C 4.627323 5.866931 2.475136 10.038958 5.723445 15 C 5.746343 6.874939 3.182905 10.375823 6.757573 16 C 4.744439 6.429164 1.302479 8.885821 6.003309 17 C 6.062855 8.059779 2.305030 7.760537 7.381170 18 C 5.260273 7.368719 1.379563 6.862800 6.565421 19 C 8.190282 10.336336 6.483219 1.159633 9.053484 20 C 5.623563 7.852081 2.463276 5.388126 6.849747 21 C 6.505838 8.759826 3.726227 4.831230 7.694168 22 C 7.214556 9.469517 4.871038 3.508511 8.294975 23 C 7.142898 9.352681 5.080214 2.595395 8.126631 24 C 6.345769 8.504423 4.247565 3.510183 7.326589 25 C 5.535313 7.715071 2.868349 4.833034 6.647818 26 C 4.006616 4.281349 4.423704 11.317524 4.601829 27 C 4.350343 4.330138 5.192473 11.495542 4.678163 28 C 5.415521 4.866092 6.543664 12.811319 5.495488 29 C 6.109026 5.333656 7.212241 13.893678 6.176777 30 C 5.870222 5.290213 6.683923 13.756021 6.118929 31 C 4.887364 4.783700 5.352565 12.532868 5.380751 32 H 2.098883 2.150932 6.372409 9.603784 1.080693 33 H 3.231960 2.147881 6.119595 12.209579 3.147013 34 H 3.242224 4.981749 1.940950 8.135378 4.357302 35 H 5.105739 6.107570 3.316847 10.932686 6.143392 36 H 6.933038 8.957510 3.347529 7.717402 8.240567 37 H 6.868610 9.080400 4.065245 5.634926 8.083816 38 H 8.031972 10.271818 5.828232 3.489652 9.082526 39 H 6.610457 8.651720 4.887959 3.492711 7.467378 40 H 5.150237 7.212284 2.524463 5.647011 6.232673 41 H 4.139170 4.397114 4.943620 10.696298 4.476898 42 H 7.045954 6.041697 8.287123 14.896856 6.986215 43 H 6.668536 5.972720 7.441567 14.663962 6.893979 44 H 3.259739 3.972884 4.039740 10.880161 4.124356 45 H 2.514042 4.193944 2.734192 9.117725 3.749459 46 H 5.639169 6.896979 3.003275 9.652880 6.632751 47 H 6.652359 7.873324 3.486066 10.573402 7.727749 48 H 6.077903 6.861713 4.185683 11.333184 6.941070 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341562 1.553587 0.000000 14 C 4.761339 2.550012 1.564031 0.000000 15 C 5.836621 3.921425 2.559737 1.535477 0.000000 16 C 5.440270 2.967131 2.521449 1.506357 2.487614 17 C 7.216705 4.772865 4.810971 3.917120 4.685150 18 C 6.659948 4.353640 4.258100 3.669361 4.360586 19 C 10.315798 8.894071 8.894565 8.911573 9.277869 20 C 7.360325 5.317521 5.263904 4.932120 5.495764 21 C 8.329276 6.337047 6.494186 6.138183 6.787865 22 C 9.198586 7.409488 7.556989 7.334845 7.902973 23 C 9.200793 7.604507 7.592231 7.529711 7.943114 24 C 8.332287 6.780484 6.574073 6.590287 6.879176 25 C 7.369170 5.594483 5.325839 5.230663 5.568199 26 C 3.217663 2.512069 1.526235 2.538057 3.004672 27 C 3.594294 3.566190 2.532656 3.629475 3.683585 28 C 4.229665 4.701078 3.806265 4.779643 4.687726 29 C 4.541677 5.062623 4.350446 5.133982 5.129626 30 C 4.243895 4.382528 3.848974 4.427904 4.662812 31 C 3.587289 3.107753 2.563094 3.125073 3.627931 32 H 3.130638 4.458691 5.201599 6.632128 7.611810 33 H 1.080523 2.857293 3.530617 4.814892 5.834556 34 H 4.345955 2.647167 1.924676 2.497890 3.087380 35 H 4.881494 2.752464 2.166768 1.092304 2.155050 36 H 8.141408 5.731000 5.869999 4.953886 5.685157 37 H 8.568513 6.484769 6.782005 6.303503 7.067959 38 H 10.026916 8.261878 8.513441 8.264622 8.883910 39 H 8.584599 7.244489 6.919496 7.065960 7.216357 40 H 6.835185 5.128271 4.622289 4.608498 4.788838 41 H 3.890992 3.804657 2.724047 3.871341 3.833969 42 H 5.365334 6.107075 5.433276 6.185899 6.098022 43 H 4.904280 5.065635 4.698167 5.102235 5.376131 44 H 2.740780 1.090565 2.189744 2.811685 4.229947 45 H 3.310519 1.090415 2.180602 2.759158 4.195704 46 H 6.011964 4.217514 2.779125 2.168649 1.091931 47 H 6.795834 4.716766 3.511158 2.172372 1.092462 48 H 5.800285 4.242951 2.824027 2.173727 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431734 0.000000 18 C 2.226543 1.365961 0.000000 19 C 7.735741 6.614358 5.703173 0.000000 20 C 3.596454 2.537611 1.474767 4.228495 0.000000 21 C 4.717115 3.035237 2.503648 3.720004 1.400008 22 C 5.973033 4.411949 3.775598 2.453743 2.420805 23 C 6.316871 5.203236 4.267420 1.435762 2.792733 24 C 5.537985 4.938913 3.764608 2.454471 2.420652 25 C 4.155228 3.756304 2.486661 3.721076 1.399561 26 C 3.866617 6.243141 5.750828 10.267302 6.753527 27 C 4.883273 7.243239 6.559752 10.510879 7.371085 28 C 6.139092 8.536773 7.913766 11.847758 8.752800 29 C 6.585631 8.990674 8.553669 12.890619 9.543874 30 C 5.873367 8.211406 7.955687 12.701708 9.082138 31 C 4.526576 6.845360 6.597962 11.457375 7.748674 32 H 6.796742 7.994848 7.091122 8.860351 7.165540 33 H 5.699416 7.612865 7.191039 11.224487 8.043219 34 H 2.465338 4.208099 3.188233 7.078556 3.782485 35 H 2.119889 4.265956 4.328693 9.791867 5.699093 36 H 3.490288 1.079731 2.208210 6.610777 2.939282 37 H 4.822908 2.753961 2.728932 4.585268 2.160671 38 H 6.860247 5.078160 4.649211 2.674277 3.403888 39 H 6.179579 5.875431 4.633398 2.675561 3.403750 40 H 3.776949 4.022115 2.685667 4.594829 2.150313 41 H 4.905752 7.147598 6.289827 9.754722 6.914275 42 H 7.651041 10.058605 9.631691 13.909829 10.616008 43 H 6.516165 8.768583 8.653596 13.591681 9.855027 44 H 3.360028 5.098114 4.953614 9.792527 6.061708 45 H 2.574772 3.925422 3.505074 8.033368 4.421304 46 H 2.772023 4.808864 4.204736 8.592020 5.104794 47 H 2.698026 4.502261 4.416642 9.466004 5.610608 48 H 3.440237 5.717153 5.413407 10.251366 6.539487 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407762 1.399460 0.000000 24 C 2.788218 2.425580 1.398888 0.000000 25 C 2.413708 2.788634 2.408003 1.386177 0.000000 26 C 8.008968 9.046878 9.005044 7.912241 6.708873 27 C 8.685060 9.589004 9.348421 8.143363 7.066574 28 C 10.068284 10.972583 10.709670 9.484718 8.432024 29 C 10.821591 11.825555 11.689761 10.520474 9.386378 30 C 10.294541 11.398788 11.425386 10.350163 9.126825 31 C 8.937442 10.065886 10.152165 9.127231 7.871752 32 H 7.919396 8.351369 8.078294 7.332857 6.846382 33 H 9.042289 9.998427 10.057507 9.169657 8.123660 34 H 5.100148 5.985520 5.825330 4.716013 3.535753 35 H 6.793252 8.061663 8.386873 7.535406 6.162839 36 H 2.942354 4.261416 5.271756 5.279904 4.280025 37 H 1.084506 2.133704 3.385937 3.872473 3.401231 38 H 2.147362 1.083906 2.156643 3.407115 3.872510 39 H 3.872194 3.407240 2.156098 1.083986 2.147861 40 H 3.394852 3.872188 3.391292 2.142975 1.083570 41 H 8.247034 9.036078 8.663505 7.405750 6.430729 42 H 11.899746 12.892650 12.729034 11.540210 10.427909 43 H 11.020170 12.176579 12.286748 11.258065 10.002049 44 H 6.998782 8.151590 8.473056 7.720527 6.495921 45 H 5.339504 6.428635 6.726371 6.025618 4.851407 46 H 6.463698 7.450359 7.320568 6.160107 4.928878 47 H 6.816429 7.973069 8.115258 7.141765 5.825935 48 H 7.845039 8.947082 8.939413 7.825641 6.543504 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405892 1.385432 0.000000 29 C 2.824647 2.428643 1.385079 0.000000 30 C 2.442797 2.786062 2.381290 1.390394 0.000000 31 C 1.394802 2.379028 2.720959 2.393793 1.384205 32 H 5.574722 5.511614 6.297094 7.067495 7.117856 33 H 3.037155 3.513445 3.888469 3.882836 3.446383 34 H 3.197279 3.608413 4.993001 5.876702 5.635589 35 H 2.756814 4.038604 4.997259 5.053571 4.097515 36 H 7.296590 8.318282 9.606687 10.030000 9.206122 37 H 8.305473 9.122073 10.490603 11.129279 10.477956 38 H 10.017974 10.604797 11.989132 12.811854 12.339378 39 H 8.140861 8.187899 9.476674 10.605449 10.576553 40 H 5.904551 6.147647 7.491594 8.495085 8.326581 41 H 2.145587 1.081628 2.146354 3.402944 3.867586 42 H 3.907614 3.404262 2.147046 1.083164 2.162612 43 H 3.409822 3.868991 3.377980 2.162608 1.083431 44 H 2.747623 3.986158 4.920751 4.979165 4.051758 45 H 3.461132 4.469741 5.690339 6.120137 5.428680 46 H 3.332508 3.679223 4.773339 5.479516 5.251723 47 H 4.011595 4.744264 5.669518 5.993766 5.430061 48 H 2.669618 3.206122 3.958927 4.274970 3.880945 31 32 33 34 35 31 C 0.000000 32 H 6.419717 0.000000 33 H 2.988590 4.161555 0.000000 34 H 4.435735 4.992855 4.912249 0.000000 35 H 2.821856 7.126052 4.730092 3.499216 0.000000 36 H 7.842588 8.806332 8.543660 5.247750 5.211166 37 H 9.099066 8.375849 9.216577 5.630120 6.805323 38 H 10.992036 9.095989 10.831774 7.005983 8.928832 39 H 9.429644 7.383319 9.446885 5.001450 8.073495 40 H 7.129218 6.497407 7.548127 2.761048 5.623680 41 H 3.366814 5.166008 4.088433 3.167253 4.521358 42 H 3.386802 7.828830 4.645000 6.929867 6.061185 43 H 2.135328 7.911716 3.972916 6.557284 4.569992 44 H 2.816063 5.159397 2.707820 3.629669 2.568521 45 H 4.111696 4.597303 3.801689 2.534758 3.068014 46 H 4.260804 7.379539 6.166236 2.658009 3.061199 47 H 4.436067 8.580467 6.760061 3.902159 2.514626 48 H 3.080802 7.836479 5.637130 3.751598 2.474180 36 37 38 39 40 36 H 0.000000 37 H 2.336863 0.000000 38 H 4.727262 2.458532 0.000000 39 H 6.290405 4.956409 4.301627 0.000000 40 H 4.745888 4.297046 4.956071 2.473174 0.000000 41 H 8.223325 8.795655 10.074165 7.347741 5.467120 42 H 11.094007 12.212380 13.883385 11.584605 9.516992 43 H 9.714030 11.119674 13.085276 11.537033 9.243543 44 H 5.988483 7.000833 8.947995 8.245548 6.077339 45 H 4.831250 5.442985 7.240781 6.601228 4.560237 46 H 5.819933 6.901523 8.477828 6.381137 4.040616 47 H 5.394418 7.007869 8.907728 7.552475 5.154250 48 H 6.715046 8.126550 9.937993 8.087044 5.700639 41 42 43 44 45 41 H 0.000000 42 H 4.287553 0.000000 43 H 4.950593 2.519680 0.000000 44 H 4.468492 5.975907 4.531899 0.000000 45 H 4.538920 7.175195 6.084246 1.772636 0.000000 46 H 3.518398 6.440006 6.086489 4.761977 4.406814 47 H 4.912692 6.913942 6.011050 4.912744 4.850333 48 H 3.563268 5.176790 4.579887 4.426467 4.753964 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771558 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322636 0.0729781 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5471065291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5046537554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000022 0.000028 -0.000033 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 2.15D-15 for 2807 395. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005347 0.000003406 0.000004942 2 9 0.000002277 0.000002696 0.000002591 3 9 -0.000003115 0.000001731 0.000001869 4 8 -0.000005408 -0.000005724 -0.000003852 5 7 -0.000000421 -0.000008163 -0.000007083 6 7 -0.000008074 0.000004036 0.000014171 7 7 0.000001466 0.000003105 0.000000031 8 7 0.000001426 0.000000225 -0.000004984 9 7 -0.000001049 -0.000005891 0.000001506 10 6 0.000000752 -0.000006595 -0.000014175 11 6 0.000005880 0.000004846 0.000006240 12 6 0.000002900 0.000008323 0.000002326 13 6 0.000005006 -0.000000389 0.000000114 14 6 0.000002430 -0.000000262 -0.000002173 15 6 -0.000000576 0.000000736 0.000000832 16 6 -0.000002293 -0.000004113 0.000000012 17 6 -0.000000788 -0.000004976 0.000001905 18 6 -0.000004357 0.000004666 0.000004392 19 6 -0.000001668 0.000006768 -0.000005045 20 6 -0.000002794 -0.000001253 0.000005926 21 6 0.000004787 -0.000002046 -0.000002489 22 6 -0.000001739 0.000002750 -0.000003211 23 6 0.000000543 -0.000009043 0.000002281 24 6 -0.000002697 -0.000000580 -0.000005131 25 6 0.000001983 -0.000000182 0.000000170 26 6 -0.000001276 -0.000001168 0.000006355 27 6 -0.000000391 0.000000390 0.000000077 28 6 0.000002223 -0.000004125 -0.000004019 29 6 -0.000001682 0.000003361 0.000001785 30 6 0.000001274 0.000000123 -0.000002048 31 6 -0.000001076 -0.000002605 0.000003309 32 1 0.000000194 -0.000002542 -0.000000091 33 1 -0.000000129 0.000000410 0.000000025 34 1 0.000001439 0.000001979 -0.000006009 35 1 -0.000002369 0.000000194 0.000000290 36 1 0.000000937 0.000000363 -0.000001449 37 1 -0.000000126 0.000000351 0.000000114 38 1 -0.000000107 -0.000002986 -0.000001007 39 1 -0.000000248 -0.000002235 -0.000002585 40 1 -0.000000229 -0.000000443 -0.000002601 41 1 0.000001421 -0.000000684 0.000001271 42 1 -0.000000372 0.000001872 0.000000934 43 1 0.000000504 0.000001809 0.000001053 44 1 0.000003618 0.000004215 0.000003362 45 1 0.000000871 0.000001100 0.000002342 46 1 -0.000002384 0.000003763 0.000000424 47 1 -0.000001208 0.000001237 0.000000592 48 1 -0.000000706 0.000001548 -0.000003292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014175 RMS 0.000003570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012436 RMS 0.000002483 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= 4.02D-09 DEPred=-1.53D-09 R=-2.62D+00 Trust test=-2.62D+00 RLast= 6.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00220 0.00404 0.00505 Eigenvalues --- 0.00660 0.00832 0.00920 0.01096 0.01255 Eigenvalues --- 0.01441 0.01509 0.01648 0.01777 0.01780 Eigenvalues --- 0.01935 0.01957 0.02009 0.02064 0.02110 Eigenvalues --- 0.02122 0.02163 0.02201 0.02246 0.02305 Eigenvalues --- 0.02331 0.02402 0.02438 0.02794 0.02935 Eigenvalues --- 0.03008 0.03262 0.03354 0.03760 0.03920 Eigenvalues --- 0.04175 0.04777 0.04961 0.05107 0.05170 Eigenvalues --- 0.05243 0.05465 0.05585 0.05792 0.06128 Eigenvalues --- 0.06984 0.07908 0.08249 0.08718 0.11318 Eigenvalues --- 0.11602 0.12550 0.12842 0.13180 0.13694 Eigenvalues --- 0.13962 0.14386 0.14574 0.14716 0.15301 Eigenvalues --- 0.15458 0.15706 0.15741 0.16051 0.16146 Eigenvalues --- 0.16777 0.17624 0.18305 0.19302 0.20043 Eigenvalues --- 0.20471 0.21095 0.21488 0.21771 0.21851 Eigenvalues --- 0.22236 0.22489 0.22887 0.23248 0.23631 Eigenvalues --- 0.23944 0.24245 0.24772 0.25432 0.26552 Eigenvalues --- 0.27301 0.27842 0.28366 0.28765 0.29413 Eigenvalues --- 0.30466 0.31926 0.32077 0.32574 0.33301 Eigenvalues --- 0.33784 0.34146 0.34396 0.34606 0.34700 Eigenvalues --- 0.35010 0.35134 0.35347 0.35457 0.35562 Eigenvalues --- 0.35672 0.35886 0.36073 0.36209 0.36409 Eigenvalues --- 0.36633 0.37267 0.37703 0.38681 0.40381 Eigenvalues --- 0.40917 0.42422 0.42484 0.43906 0.44205 Eigenvalues --- 0.44835 0.45655 0.45847 0.46792 0.47698 Eigenvalues --- 0.48062 0.48821 0.49001 0.49981 0.50796 Eigenvalues --- 0.51123 0.51752 0.52307 0.54784 0.59151 Eigenvalues --- 0.60657 0.64528 1.25337 Eigenvalue 1 is 1.55D-06 Eigenvector: D75 D73 D55 D76 D56 1 -0.26965 -0.24397 0.23945 -0.23609 0.22890 D61 D54 D62 D58 D60 1 0.22689 0.22525 0.21633 0.21312 0.21269 Eigenvalue 2 is 2.93D-05 Eigenvector: D16 D15 D14 D30 D31 1 0.28749 0.28737 0.26888 0.21861 0.21636 D36 D37 D33 D34 D32 1 0.20102 0.19877 0.18589 0.18364 0.17239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-3.44523944D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01320 0.02296 0.03241 0.62156 0.30987 Iteration 1 RMS(Cart)= 0.00011703 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53912 0.00000 -0.00001 0.00000 -0.00001 2.53911 R5 2.65189 0.00000 -0.00001 0.00000 -0.00001 2.65188 R6 1.83958 -0.00001 -0.00001 0.00000 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54157 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73370 -0.00001 -0.00002 0.00000 -0.00002 2.73368 R10 2.49426 0.00000 0.00001 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 -0.00001 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93585 0.00001 0.00004 0.00000 0.00004 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00001 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00001 2.95560 R22 2.88417 -0.00001 -0.00002 0.00000 -0.00002 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00001 0.00000 0.00001 2.84661 R25 2.06415 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00001 0.00000 0.00001 2.06412 R29 2.58129 0.00000 -0.00001 0.00000 -0.00001 2.58128 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71320 0.00000 -0.00001 0.00000 -0.00001 2.71318 R33 2.64563 -0.00001 -0.00001 0.00000 -0.00001 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00001 2.64479 R35 2.61840 -0.00001 -0.00001 0.00000 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64351 0.00000 0.00001 0.00000 0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00001 0.00000 0.00001 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00001 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56289 0.00000 0.00001 0.00000 0.00001 1.56290 A2 1.86315 0.00000 0.00002 0.00000 0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00000 -0.00001 2.11052 A5 2.25783 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78762 -0.00001 -0.00001 0.00000 -0.00001 1.78761 A7 1.78548 0.00000 -0.00001 0.00000 -0.00001 1.78547 A8 1.95826 0.00000 -0.00001 0.00000 0.00000 1.95826 A9 2.00979 0.00001 0.00001 0.00000 0.00002 2.00981 A10 2.12249 0.00000 -0.00002 0.00000 -0.00002 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92904 0.00000 0.00001 0.00000 0.00001 1.92905 A13 2.14426 0.00000 -0.00001 0.00000 -0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95468 0.00000 -0.00002 0.00000 -0.00002 1.95466 A16 1.90278 0.00000 -0.00002 0.00000 -0.00002 1.90276 A17 1.85838 0.00000 0.00001 0.00000 0.00001 1.85839 A18 1.93026 0.00000 0.00003 0.00000 0.00002 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91465 0.00001 0.00004 0.00000 0.00004 1.91468 A22 1.92937 0.00000 -0.00002 0.00000 -0.00002 1.92935 A23 1.86865 0.00000 -0.00003 0.00000 -0.00004 1.86861 A24 1.91562 0.00000 0.00003 0.00000 0.00003 1.91565 A25 1.90766 0.00000 0.00001 0.00000 0.00001 1.90767 A26 1.92729 0.00000 -0.00002 0.00000 -0.00002 1.92727 A27 1.94337 0.00000 -0.00002 0.00000 -0.00002 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92181 0.00000 -0.00003 0.00000 -0.00003 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92846 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92603 0.00000 -0.00001 0.00000 -0.00001 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00001 0.00000 0.00001 2.24634 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20851 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07908 0.00000 0.00001 0.00000 0.00001 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 -0.00001 0.00000 -0.00001 2.09473 A57 2.09200 -0.00001 -0.00004 0.00000 -0.00004 2.09196 A58 2.09372 0.00001 0.00004 0.00000 0.00004 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08875 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00001 0.00000 0.00001 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 -0.00001 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00001 0.00000 0.00001 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 -0.00001 0.00000 -0.00001 2.13752 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08421 0.00000 -0.00001 0.00000 0.00000 2.08420 A82 2.05134 0.00000 0.00001 0.00000 0.00001 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14089 -0.00001 -0.00007 0.00000 -0.00007 3.14082 A85 3.14266 0.00001 0.00007 -0.00001 0.00007 3.14273 D1 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D2 3.12824 0.00000 -0.00001 0.00000 -0.00001 3.12823 D3 0.00815 0.00000 0.00006 0.00000 0.00006 0.00821 D4 -3.11213 0.00000 0.00002 -0.00001 0.00001 -3.11211 D5 1.24439 0.00000 0.00001 0.00000 0.00001 1.24440 D6 -0.87049 0.00000 -0.00004 0.00000 -0.00004 -0.87053 D7 -2.97057 0.00000 0.00002 0.00000 0.00002 -2.97055 D8 0.00576 -0.00001 -0.00009 0.00000 -0.00010 0.00567 D9 3.08530 0.00000 -0.00009 0.00000 -0.00010 3.08520 D10 -0.00708 0.00000 0.00007 0.00000 0.00007 -0.00701 D11 3.14061 0.00000 0.00004 0.00000 0.00004 3.14065 D12 -3.07980 0.00000 0.00007 0.00000 0.00007 -3.07973 D13 0.06788 0.00000 0.00004 0.00001 0.00004 0.06793 D14 -1.59320 0.00000 0.00000 -0.00001 -0.00001 -1.59322 D15 2.54810 0.00000 -0.00001 -0.00001 -0.00002 2.54808 D16 0.50351 0.00000 0.00000 -0.00001 -0.00001 0.50351 D17 1.47275 0.00000 0.00000 -0.00002 -0.00002 1.47273 D18 -0.66913 0.00000 -0.00001 -0.00001 -0.00002 -0.66915 D19 -2.71372 0.00000 0.00000 -0.00001 -0.00001 -2.71373 D20 -0.00281 0.00001 0.00009 0.00000 0.00010 -0.00271 D21 3.13199 0.00000 0.00002 0.00000 0.00002 3.13201 D22 -0.00124 0.00000 -0.00006 0.00000 -0.00006 -0.00129 D23 -3.13591 0.00000 0.00002 0.00000 0.00002 -3.13588 D24 0.00492 0.00000 -0.00001 0.00000 -0.00001 0.00491 D25 3.14014 0.00000 0.00002 0.00000 0.00002 3.14016 D26 -0.00812 0.00000 0.00002 0.00000 0.00002 -0.00810 D27 -3.13631 0.00000 -0.00002 0.00000 -0.00002 -3.13633 D28 0.01481 0.00000 0.00003 0.00000 0.00003 0.01484 D29 -3.13716 0.00000 0.00000 0.00001 0.00001 -3.13715 D30 0.94161 0.00000 0.00009 -0.00001 0.00009 0.94170 D31 3.06475 0.00000 0.00011 -0.00001 0.00011 3.06485 D32 -1.10232 0.00000 0.00011 -0.00001 0.00010 -1.10222 D33 3.06782 0.00000 0.00007 -0.00001 0.00006 3.06788 D34 -1.09223 0.00000 0.00009 -0.00001 0.00008 -1.09215 D35 1.02389 0.00000 0.00009 -0.00001 0.00008 1.02396 D36 -1.12005 0.00000 0.00009 -0.00001 0.00008 -1.11997 D37 1.00309 0.00000 0.00011 -0.00001 0.00010 1.00319 D38 3.11920 0.00000 0.00011 -0.00001 0.00010 3.11930 D39 -1.03720 0.00000 0.00001 0.00000 0.00001 -1.03719 D40 1.09454 0.00000 -0.00001 0.00000 0.00000 1.09453 D41 -3.12574 0.00000 0.00001 0.00000 0.00001 -3.12574 D42 3.13169 0.00000 -0.00005 0.00000 -0.00004 3.13164 D43 -1.01976 0.00000 -0.00006 0.00000 -0.00006 -1.01982 D44 1.04314 0.00000 -0.00005 0.00000 -0.00004 1.04310 D45 1.02742 0.00000 -0.00006 0.00000 -0.00006 1.02736 D46 -3.12403 0.00000 -0.00007 0.00000 -0.00007 -3.12410 D47 -1.06113 0.00000 -0.00006 0.00000 -0.00006 -1.06119 D48 -0.03121 0.00000 -0.00002 0.00000 -0.00001 -0.03122 D49 -3.13939 0.00000 -0.00004 0.00000 -0.00004 -3.13942 D50 2.04155 0.00000 0.00001 0.00000 0.00002 2.04157 D51 -1.06662 0.00000 -0.00001 0.00000 -0.00001 -1.06663 D52 -2.13261 0.00000 0.00004 0.00000 0.00004 -2.13257 D53 1.04240 0.00000 0.00001 0.00000 0.00002 1.04242 D54 1.00495 0.00000 -0.00010 0.00000 -0.00010 1.00485 D55 3.10208 0.00000 -0.00011 0.00000 -0.00011 3.10197 D56 -1.08951 0.00000 -0.00009 0.00000 -0.00009 -1.08960 D57 -1.13356 0.00000 -0.00008 0.00000 -0.00009 -1.13365 D58 0.96357 0.00000 -0.00009 0.00000 -0.00009 0.96347 D59 3.05516 0.00000 -0.00007 0.00000 -0.00008 3.05509 D60 3.08280 0.00000 -0.00008 0.00000 -0.00008 3.08272 D61 -1.10325 0.00000 -0.00009 0.00000 -0.00009 -1.10334 D62 0.98834 0.00000 -0.00007 0.00000 -0.00007 0.98827 D63 2.36780 0.00000 -0.00001 0.00001 0.00000 2.36780 D64 -0.78840 0.00000 0.00003 0.00001 0.00004 -0.78836 D65 -1.76709 0.00000 -0.00003 0.00001 -0.00002 -1.76711 D66 1.35989 0.00000 0.00000 0.00001 0.00001 1.35991 D67 0.30785 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0.00000 0.00727 D86 3.13898 0.00000 0.00003 0.00000 0.00003 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01645 0.00000 0.00003 0.00000 0.00003 0.01648 D89 3.13894 0.00000 -0.00004 0.00000 -0.00004 3.13891 D90 0.00107 0.00000 0.00001 0.00000 0.00002 0.00109 D91 0.00720 0.00000 -0.00007 0.00000 -0.00007 0.00713 D92 -3.13066 0.00000 -0.00002 0.00000 -0.00002 -3.13068 D93 3.14065 0.00000 0.00004 0.00000 0.00004 3.14070 D94 0.00181 0.00000 0.00004 0.00000 0.00004 0.00184 D95 -0.00467 0.00000 -0.00001 0.00000 -0.00001 -0.00468 D96 3.13967 0.00000 -0.00001 0.00000 -0.00002 3.13965 D97 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 -0.00001 0.00000 -0.00001 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10862 0.00000 -0.00003 0.00000 -0.00003 -3.10865 D102 0.02612 0.00000 -0.00004 0.00000 -0.00005 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13609 0.00000 -0.00002 0.00000 -0.00002 3.13607 D105 -0.02366 0.00000 0.00006 0.00000 0.00006 -0.02359 D106 3.10727 0.00000 0.00002 0.00000 0.00002 3.10729 D107 -3.13282 0.00000 0.00004 0.00000 0.00004 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13983 0.00000 -0.00002 0.00000 -0.00002 3.13981 D110 0.00007 0.00000 0.00002 0.00000 0.00002 0.00009 D111 0.00514 0.00000 0.00000 0.00000 -0.00001 0.00514 D112 -3.13462 0.00000 0.00004 0.00000 0.00004 -3.13458 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00103 0.00000 -0.00003 0.00000 -0.00003 -0.00106 D116 3.13962 0.00000 -0.00004 0.00000 -0.00004 3.13958 D117 0.00052 0.00000 0.00002 0.00000 0.00002 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14012 0.00000 0.00003 0.00000 0.00003 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13208 0.00000 -0.00005 0.00000 -0.00005 3.13203 D122 0.00096 0.00000 -0.00001 0.00000 -0.00001 0.00096 D123 -0.00865 0.00000 -0.00002 0.00000 -0.00002 -0.00867 D124 -3.13977 0.00000 0.00002 0.00000 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-5.562282D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991764 7.925943 6.672874 2 9 0 -2.016737 10.808388 2.836415 3 9 0 2.401827 9.484263 -0.008830 4 8 0 1.073542 8.395178 4.459970 5 7 0 1.118806 11.162711 5.088463 6 7 0 2.141120 10.899686 5.933445 7 7 0 2.716655 12.529592 4.474735 8 7 0 -0.509362 7.358212 6.484849 9 7 0 3.786693 4.284885 11.984558 10 6 0 3.070467 11.743857 5.526195 11 6 0 1.482744 12.129574 4.227300 12 6 0 -0.105875 10.394590 5.141456 13 6 0 -0.065427 9.168564 4.188085 14 6 0 -1.363913 8.315543 4.368350 15 6 0 -1.368325 7.099399 3.430977 16 6 0 -1.496644 7.856806 5.797008 17 6 0 -2.208047 7.236923 8.038217 18 6 0 -0.889387 7.009064 7.764256 19 6 0 2.996930 4.748081 11.272888 20 6 0 0.111150 6.432790 8.681733 21 6 0 -0.107151 6.404051 10.064310 22 6 0 0.833381 5.849638 10.917477 23 6 0 2.017887 5.320629 10.392514 24 6 0 2.251810 5.352545 9.013689 25 6 0 1.302038 5.905766 8.169083 26 6 0 0.056813 9.654386 2.746423 27 6 0 1.182307 9.332439 1.990221 28 6 0 1.304640 9.809494 0.695278 29 6 0 0.340821 10.608770 0.103112 30 6 0 -0.787657 10.936452 0.846314 31 6 0 -0.908132 10.458275 2.139706 32 1 0 4.035975 11.799222 6.008505 33 1 0 0.825777 12.505533 3.456207 34 1 0 0.919312 7.960265 5.317102 35 1 0 -2.220495 8.950651 4.131629 36 1 0 -2.756239 7.023411 8.943596 37 1 0 -1.010054 6.833116 10.484818 38 1 0 0.659238 5.832729 11.987168 39 1 0 3.171026 4.943649 8.610113 40 1 0 1.477360 5.927342 7.100006 41 1 0 1.958698 8.715603 2.422257 42 1 0 0.471843 10.964787 -0.911447 43 1 0 -1.573597 11.558403 0.434855 44 1 0 -0.944842 11.045783 4.893639 45 1 0 -0.215962 10.058790 6.173022 46 1 0 -0.485727 6.482547 3.612135 47 1 0 -2.261928 6.493585 3.598118 48 1 0 -1.360956 7.421095 2.387162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896691 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652294 4.243741 4.787548 0.000000 5 N 5.466608 3.876712 5.517764 2.838361 0.000000 6 N 5.977993 5.185336 6.114083 3.095708 1.352148 7 N 7.655811 5.296380 5.429134 4.448979 2.190467 8 N 2.553428 5.242802 7.427178 2.771465 4.367498 9 N 9.349801 12.646123 13.145065 8.993060 10.098428 10 C 7.255479 5.830066 6.015759 4.042054 2.082864 11 C 6.608522 3.990797 5.078108 3.763947 1.344945 12 C 4.094851 3.022555 5.800233 2.419317 1.446604 13 C 4.035062 2.885073 4.878637 1.403317 2.487913 14 C 2.848248 2.997880 5.891214 2.440476 3.845623 15 C 3.718686 3.811895 5.633284 2.949675 5.044163 16 C 1.734158 4.212772 7.180142 2.946757 4.274532 17 C 1.718465 6.312742 9.542350 4.991416 5.931341 18 C 2.540034 6.323718 8.796566 4.085672 5.333432 19 C 8.192887 11.534221 12.250009 7.963454 9.106149 20 C 3.986615 7.605361 9.491289 4.753993 6.024875 21 C 4.705209 8.676819 10.828242 6.063601 6.993345 22 C 6.079427 9.900300 11.621303 6.945275 7.892250 23 C 6.761656 10.172922 11.210317 6.748313 7.941740 24 C 6.292604 9.281457 9.924688 5.601990 7.102755 25 C 4.975589 7.967893 8.994078 4.472908 6.095840 26 C 5.262922 2.374748 3.622078 2.357029 2.981279 27 C 6.428712 3.623307 2.346590 2.643851 3.599032 28 C 7.598585 4.076003 1.343638 4.028225 4.600631 29 C 7.839991 3.615090 2.350488 4.941567 5.076006 30 C 6.918818 2.342550 3.607344 4.793813 4.656353 31 C 5.594983 1.355356 4.064570 3.683344 3.646899 32 H 8.051881 6.905015 6.651150 4.770900 3.124341 33 H 6.774452 3.368134 4.859886 4.238389 2.133845 34 H 4.139542 4.783931 5.734629 0.973454 3.216790 35 H 2.846543 2.273826 6.228483 3.356641 4.118212 36 H 2.454835 7.222920 10.621081 6.054079 6.856517 37 H 4.433099 8.678380 11.348399 6.563551 7.238652 38 H 6.778870 10.754269 12.659947 7.962192 8.729950 39 H 7.115262 9.728496 9.772155 5.791043 7.435749 40 H 4.914256 7.362848 8.002617 3.636355 5.619960 41 H 6.572548 4.511692 2.587930 2.244649 3.715160 42 H 8.874292 4.501551 2.594515 5.984735 6.037935 43 H 7.356551 2.554679 4.505875 5.763236 5.390888 44 H 4.133880 2.331842 6.137812 3.359710 2.076119 45 H 3.536094 3.864924 6.737818 2.713849 2.043652 46 H 4.210907 4.653884 5.519026 2.609272 5.163139 47 H 3.469644 4.388375 6.610964 3.934998 5.954093 48 H 4.613213 3.479315 4.914872 3.342476 5.238886 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457705 6.418014 0.000000 9 N 9.114794 11.203464 7.625498 0.000000 10 C 1.319910 1.359459 5.741783 9.892406 0.000000 11 C 2.203863 1.320521 5.641889 11.270421 2.087288 12 C 2.435438 3.601309 3.344712 9.965372 3.472419 13 C 3.303318 4.372488 2.957968 9.973673 4.272763 14 C 4.627372 5.866904 2.475138 10.039003 5.723431 15 C 5.746367 6.874844 3.182913 10.375908 6.757500 16 C 4.744583 6.429247 1.302478 8.885835 6.003417 17 C 6.063097 8.059989 2.305037 7.760480 7.381424 18 C 5.260493 7.368902 1.379568 6.862786 6.565640 19 C 8.190501 10.336602 6.483223 1.159634 9.053771 20 C 5.623791 7.852291 2.463278 5.388114 6.849994 21 C 6.506113 8.760107 3.726223 4.831174 7.694497 22 C 7.214828 9.469816 4.871031 3.508442 8.295317 23 C 7.143134 9.352942 5.080214 2.595389 8.126921 24 C 6.345938 8.504597 4.247564 3.510246 7.326778 25 C 5.535465 7.715207 2.868346 4.833076 6.647970 26 C 4.006522 4.281195 4.423663 11.317539 4.601645 27 C 4.350241 4.329990 5.192398 11.495539 4.677948 28 C 5.415404 4.865903 6.543586 12.811312 5.495240 29 C 6.108886 5.333407 7.212178 13.893679 6.176506 30 C 5.870093 5.289966 6.683886 13.756035 6.118686 31 C 4.887252 4.783492 5.352539 12.532886 5.380546 32 H 2.098875 2.150929 6.372563 9.604197 1.080692 33 H 3.231962 2.147882 6.119655 12.209785 3.147004 34 H 3.242359 4.981844 1.940930 8.135433 4.357380 35 H 5.105777 6.107535 3.316849 10.932712 6.143378 36 H 6.933299 8.957751 3.347534 7.717314 8.240858 37 H 6.868907 9.080710 4.065239 5.634845 8.084180 38 H 8.032284 10.272174 5.828227 3.489528 9.082930 39 H 6.610570 8.651839 4.887956 3.492836 7.467496 40 H 5.150305 7.212323 2.524454 5.647082 6.232714 41 H 4.139074 4.397007 4.943530 10.696282 4.476694 42 H 7.045798 6.041420 8.287059 14.896854 6.985917 43 H 6.668397 5.972445 7.441548 14.663984 6.893727 44 H 3.259709 3.972874 4.039773 10.880179 4.124335 45 H 2.514029 4.193958 2.734308 9.117740 3.749460 46 H 5.639142 6.896816 3.003304 9.653018 6.632611 47 H 6.652391 7.873254 3.486013 10.573389 7.727696 48 H 6.077931 6.861603 4.185714 11.333319 6.940987 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341549 1.553605 0.000000 14 C 4.761322 2.550056 1.564035 0.000000 15 C 5.836556 3.921453 2.559726 1.535478 0.000000 16 C 5.440339 2.967210 2.521453 1.506360 2.487616 17 C 7.216859 4.772966 4.810984 3.917130 4.685158 18 C 6.660082 4.353707 4.258093 3.669365 4.360602 19 C 10.315983 8.894095 8.894556 8.911587 9.277915 20 C 7.360475 5.317567 5.263888 4.932123 5.495785 21 C 8.329470 6.337105 6.494174 6.138177 6.787870 22 C 9.198790 7.409535 7.556973 7.334838 7.902980 23 C 9.200977 7.604542 7.592216 7.529717 7.943139 24 C 8.332413 6.780493 6.574043 6.590295 6.879212 25 C 7.369267 5.594487 5.325801 5.230668 5.568235 26 C 3.217582 2.512081 1.526223 2.538033 3.004595 27 C 3.594266 3.566210 2.532647 3.629437 3.683473 28 C 4.229619 4.701104 3.806255 4.779594 4.687579 29 C 4.541559 5.062640 4.350430 5.133933 5.129479 30 C 4.243740 4.382543 3.848958 4.427863 4.662685 31 C 3.587140 3.107760 2.563077 3.125043 3.627837 32 H 3.130626 4.458665 5.201518 6.632113 7.611731 33 H 1.080525 2.857293 3.530617 4.814848 5.834467 34 H 4.346063 2.647225 1.924676 2.497892 3.087368 35 H 4.881463 2.752513 2.166793 1.092306 2.155050 36 H 8.141580 5.731103 5.870011 4.953892 5.685160 37 H 8.568725 6.484840 6.781997 6.303490 7.067951 38 H 10.027161 8.261945 8.513438 8.264617 8.883911 39 H 8.584688 7.244475 6.919455 7.065967 7.216399 40 H 6.835214 5.128241 4.622228 4.608501 4.788885 41 H 3.891004 3.804668 2.724042 3.871314 3.833891 42 H 5.365200 6.107087 5.433259 6.185851 6.097876 43 H 4.904090 5.065645 4.698153 5.102205 5.376021 44 H 2.740764 1.090564 2.189778 2.811718 4.229972 45 H 3.310526 1.090417 2.180628 2.759265 4.195801 46 H 6.011840 4.217486 2.779039 2.168628 1.091927 47 H 6.795794 4.716810 3.511152 2.172377 1.092462 48 H 5.800216 4.242997 2.824069 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614319 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228481 0.000000 21 C 4.717103 3.035209 2.503634 3.719975 1.400000 22 C 5.973018 4.411914 3.775579 2.453709 2.420792 23 C 6.316867 5.203212 4.267411 1.435756 2.792727 24 C 5.537984 4.938902 3.764606 2.454498 2.420651 25 C 4.155228 3.756302 2.486663 3.721088 1.399564 26 C 3.866600 6.243140 5.750798 10.267265 6.753484 27 C 4.883226 7.243200 6.559686 10.510809 7.371003 28 C 6.139041 8.536734 7.913698 11.847682 8.752714 29 C 6.585593 8.990660 8.553621 12.890558 9.543810 30 C 5.873351 8.211424 7.955668 12.701672 9.082105 31 C 4.526571 6.845386 6.597952 11.457348 7.748650 32 H 6.796856 7.995131 7.091366 8.860696 7.165821 33 H 5.699443 7.612959 7.191123 11.224637 8.043322 34 H 2.465331 4.208095 3.188219 7.078560 3.782466 35 H 2.119892 4.265964 4.328694 9.791869 5.699091 36 H 3.490292 1.079728 2.208208 6.610725 2.939273 37 H 4.822891 2.753925 2.728914 4.585231 2.160665 38 H 6.860233 5.078120 4.649192 2.674222 3.403876 39 H 6.179579 5.875424 4.633397 2.675617 3.403750 40 H 3.776948 4.022122 2.685673 4.594855 2.150318 41 H 4.905698 7.147536 6.289740 9.754631 6.914168 42 H 7.651004 10.058592 9.631642 13.909763 10.615941 43 H 6.516167 8.768627 8.653598 13.591658 9.855013 44 H 3.360079 5.098182 4.953647 9.792519 6.061722 45 H 2.574931 3.925594 3.505190 8.033364 4.421370 46 H 2.772041 4.808916 4.204791 8.592112 5.104856 47 H 2.697989 4.502214 4.416593 9.465963 5.610556 48 H 3.440248 5.717159 5.413436 10.251453 6.539531 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008935 9.046839 9.004997 7.912172 6.708799 27 C 8.684992 9.588928 9.348334 8.143248 7.066453 28 C 10.068215 10.972506 10.709576 9.484591 8.431895 29 C 10.821544 11.825500 11.689687 10.520369 9.386271 30 C 10.294523 11.398762 11.425344 10.350091 9.126751 31 C 8.937430 10.065866 10.152135 9.127176 7.871694 32 H 7.919781 8.351776 8.078637 7.333076 6.846556 33 H 9.042426 9.998577 10.057650 9.169755 8.123728 34 H 5.100139 5.985510 5.825320 4.715984 3.535709 35 H 6.793240 8.061648 8.386872 7.535409 6.162840 36 H 2.942325 4.261376 5.271727 5.279892 4.280024 37 H 1.084507 2.133700 3.385936 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246938 9.035976 8.663392 7.405609 6.430583 42 H 11.899698 12.892591 12.728956 11.540098 10.427797 43 H 11.020173 12.176572 12.286723 11.258011 10.001993 44 H 6.998803 8.151602 8.473062 7.720515 6.495904 45 H 5.339577 6.428681 6.726393 6.025614 4.851411 46 H 6.463748 7.450412 7.320633 6.160178 4.928950 47 H 6.816357 7.972993 8.115199 7.141723 5.825899 48 H 7.845063 8.947115 8.939474 7.825716 6.543574 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720964 2.393794 1.384208 32 H 5.574517 5.511356 6.296792 7.067178 7.117586 33 H 3.037127 3.513510 3.888530 3.882800 3.446263 34 H 3.197240 3.608347 4.992933 5.876642 5.635546 35 H 2.756840 4.038620 4.997269 5.053578 4.097527 36 H 7.296591 8.318243 9.606650 10.029992 9.206149 37 H 8.305452 9.122019 10.490554 11.129252 10.477957 38 H 10.017951 10.604740 11.989077 12.811820 12.339373 39 H 8.140776 8.187762 9.476520 10.605316 10.576456 40 H 5.904447 6.147491 7.491427 8.494941 8.326473 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409819 3.868990 3.377981 2.162603 1.083431 44 H 2.747696 3.986245 4.920855 4.979263 4.051852 45 H 3.461146 4.469739 5.690348 6.120155 5.428715 46 H 3.332322 3.678971 4.773054 5.479247 5.251495 47 H 4.011559 4.744174 5.669404 5.993674 5.430006 48 H 2.669592 3.206085 3.958828 4.274833 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419497 0.000000 33 H 2.988458 4.161547 0.000000 34 H 4.435702 4.992917 4.912346 0.000000 35 H 2.821876 7.126040 4.730027 3.499228 0.000000 36 H 7.842621 8.806662 8.543766 5.247745 5.211171 37 H 9.099069 8.376276 9.216722 5.630116 6.805302 38 H 10.992034 9.096471 10.831959 7.005985 8.928818 39 H 9.429570 7.383453 9.446959 5.001411 8.073499 40 H 7.129130 6.497450 7.548141 2.760967 5.623681 41 H 3.366817 5.165749 4.088537 3.167174 4.521378 42 H 3.386801 7.828478 4.644952 6.929805 6.061192 43 H 2.135332 7.911439 3.972735 6.557250 4.570009 44 H 2.816143 5.159374 2.707799 3.629712 2.568565 45 H 4.111730 4.597297 3.801691 2.534809 3.068128 46 H 4.260621 7.379391 6.166094 2.657949 3.061182 47 H 4.436045 8.580404 6.759999 3.902095 2.514662 48 H 3.080705 7.836388 5.637035 3.751649 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727213 2.458529 0.000000 39 H 6.290397 4.956414 4.301633 0.000000 40 H 4.745898 4.297046 4.956069 2.473172 0.000000 41 H 8.223260 8.795575 10.074080 7.347580 5.466940 42 H 11.094000 12.212354 13.883350 11.584463 9.516843 43 H 9.714086 11.119698 13.085290 11.536952 9.243453 44 H 5.988554 7.000864 8.948025 8.245519 6.077298 45 H 4.831419 5.443082 7.240846 6.601195 4.560208 46 H 5.819985 6.901564 8.477876 6.381209 4.040694 47 H 5.394366 7.007789 8.907643 7.552442 5.154234 48 H 6.715042 8.126554 9.938018 8.087133 5.700722 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468559 5.976001 4.531983 0.000000 45 H 4.538892 7.175208 6.084289 1.772637 0.000000 46 H 3.518177 6.439737 6.086287 4.761949 4.406862 47 H 4.912607 6.913851 6.011025 4.912799 4.850443 48 H 3.563297 5.176651 4.579742 4.426504 4.754070 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729778 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513290056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088758057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000048 -0.000038 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 6.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1441 985. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000132 0.000001069 0.000000661 2 9 0.000000113 0.000001651 0.000001380 3 9 -0.000001284 0.000000320 -0.000000104 4 8 -0.000000373 0.000000167 -0.000000578 5 7 0.000000594 -0.000000354 0.000000627 6 7 0.000001080 -0.000001407 -0.000000395 7 7 0.000001310 -0.000001483 0.000000431 8 7 0.000000290 -0.000000324 0.000000519 9 7 -0.000000219 -0.000002908 -0.000001522 10 6 0.000002267 -0.000000256 0.000000254 11 6 0.000000685 -0.000000031 0.000000290 12 6 0.000000977 0.000001525 -0.000000236 13 6 0.000000237 -0.000000076 -0.000000162 14 6 -0.000000371 0.000000788 0.000000031 15 6 -0.000001274 0.000001185 -0.000000004 16 6 -0.000001104 0.000000979 0.000000472 17 6 0.000000370 0.000000793 0.000000677 18 6 -0.000000189 0.000000317 -0.000000207 19 6 0.000000197 -0.000002252 -0.000001488 20 6 -0.000000162 -0.000000819 -0.000000458 21 6 0.000000187 -0.000000395 -0.000000338 22 6 -0.000000111 -0.000001327 -0.000000516 23 6 -0.000000071 -0.000001881 -0.000001121 24 6 -0.000000496 -0.000001204 -0.000001285 25 6 -0.000000633 -0.000001094 -0.000000746 26 6 -0.000000425 0.000000617 0.000000261 27 6 -0.000000734 0.000000483 0.000000019 28 6 -0.000000288 0.000000720 -0.000000620 29 6 -0.000000078 0.000000872 0.000000456 30 6 -0.000000201 0.000001592 0.000000735 31 6 0.000000483 0.000000824 0.000000682 32 1 0.000001445 -0.000001775 -0.000000215 33 1 0.000001275 0.000000131 0.000000680 34 1 -0.000000320 -0.000000511 0.000000281 35 1 -0.000000045 0.000001174 0.000000769 36 1 0.000000213 0.000000472 0.000000258 37 1 0.000000294 -0.000000388 -0.000000082 38 1 0.000000505 -0.000001450 -0.000000537 39 1 -0.000000709 -0.000001959 -0.000001403 40 1 -0.000000742 -0.000000773 -0.000000833 41 1 -0.000000532 -0.000000209 -0.000000235 42 1 -0.000000449 0.000001155 0.000000529 43 1 0.000000007 0.000001790 0.000001124 44 1 0.000000863 0.000000480 0.000000985 45 1 0.000000861 0.000000036 0.000000727 46 1 -0.000001225 0.000000750 -0.000000199 47 1 -0.000001210 0.000001611 0.000000218 48 1 -0.000001139 0.000001376 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002908 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 0.000000609 RMS 0.000000160 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= -5.38D-09 DEPred=-5.56D-09 R= 9.67D-01 Trust test= 9.67D-01 RLast= 5.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00024 0.00288 0.00438 0.00733 Eigenvalues --- 0.00811 0.00869 0.00978 0.01290 0.01407 Eigenvalues --- 0.01504 0.01720 0.01801 0.01864 0.01913 Eigenvalues --- 0.01954 0.02007 0.02064 0.02088 0.02149 Eigenvalues --- 0.02176 0.02196 0.02243 0.02280 0.02300 Eigenvalues --- 0.02397 0.02435 0.02611 0.02976 0.02979 Eigenvalues --- 0.03070 0.03424 0.03884 0.04201 0.04370 Eigenvalues --- 0.04623 0.04678 0.05038 0.05291 0.05362 Eigenvalues --- 0.05513 0.05659 0.05668 0.05999 0.06286 Eigenvalues --- 0.07708 0.08017 0.08138 0.08865 0.11495 Eigenvalues --- 0.11905 0.13018 0.13167 0.13438 0.13972 Eigenvalues --- 0.14349 0.14500 0.14766 0.15273 0.15357 Eigenvalues --- 0.15544 0.15691 0.15787 0.16039 0.16278 Eigenvalues --- 0.16801 0.17933 0.18654 0.19679 0.20760 Eigenvalues --- 0.21042 0.21127 0.21637 0.21845 0.22079 Eigenvalues --- 0.22349 0.22796 0.22929 0.23680 0.23885 Eigenvalues --- 0.24416 0.24649 0.25220 0.25792 0.27109 Eigenvalues --- 0.27891 0.28453 0.28791 0.29294 0.30286 Eigenvalues --- 0.30453 0.31623 0.32318 0.32594 0.33464 Eigenvalues --- 0.34020 0.34104 0.34315 0.34566 0.34796 Eigenvalues --- 0.34927 0.35172 0.35395 0.35562 0.35583 Eigenvalues --- 0.35720 0.35900 0.36057 0.36263 0.36395 Eigenvalues --- 0.36792 0.37221 0.37478 0.38555 0.40368 Eigenvalues --- 0.40740 0.41588 0.42924 0.44190 0.44855 Eigenvalues --- 0.45068 0.45610 0.46314 0.47128 0.47587 Eigenvalues --- 0.48484 0.48911 0.49260 0.49837 0.50418 Eigenvalues --- 0.51350 0.52398 0.52836 0.54715 0.58026 Eigenvalues --- 0.59659 0.65013 1.25941 Eigenvalue 1 is 8.46D-06 Eigenvector: D61 D60 D55 D54 D62 1 0.27399 0.27342 0.26135 0.26079 0.25389 D75 D58 D57 D56 D76 1 -0.24840 0.24488 0.24432 0.24125 -0.22882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-1.33797890D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19793 0.00650 0.00559 -0.00598 0.79596 Iteration 1 RMS(Cart)= 0.00011939 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 3.27708 0.00000 0.00000 -0.00002 -0.00002 3.27706 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 -0.00001 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65187 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00005 0.00005 2.73373 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49541 R13 2.46133 0.00000 0.00000 0.00002 0.00002 2.46135 R14 2.60701 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.93589 0.00000 0.00000 0.00004 0.00004 2.93593 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88415 R23 2.90163 0.00000 0.00000 -0.00001 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 -0.00003 -0.00003 2.84658 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 -0.00002 -0.00001 2.06343 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06447 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 -0.00001 -0.00001 2.04038 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 -0.00002 -0.00002 2.64559 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00000 -0.00001 -0.00001 2.61838 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64460 0.00000 0.00000 -0.00001 0.00000 2.64459 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04767 R43 2.63360 0.00000 0.00000 0.00001 0.00001 2.63361 R44 2.63579 0.00000 0.00000 0.00001 0.00000 2.63579 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00001 0.00001 2.61743 R48 2.62746 0.00000 0.00000 -0.00001 0.00000 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00001 1.56291 A2 1.86317 0.00000 0.00000 0.00001 0.00002 1.86318 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00001 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00001 0.00001 1.78548 A8 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95825 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00001 0.00001 2.12249 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92904 A13 2.14425 0.00000 0.00000 -0.00002 -0.00002 2.14423 A14 2.20986 0.00000 0.00000 0.00003 0.00003 2.20989 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 -0.00003 -0.00003 1.85836 A18 1.93029 0.00000 0.00000 -0.00003 -0.00003 1.93026 A19 1.91786 0.00000 0.00000 0.00005 0.00005 1.91791 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91469 A22 1.92935 0.00000 0.00000 0.00002 0.00002 1.92937 A23 1.86861 0.00000 0.00000 0.00004 0.00004 1.86865 A24 1.91565 0.00000 0.00000 -0.00002 -0.00002 1.91563 A25 1.90767 0.00000 0.00000 -0.00003 -0.00003 1.90764 A26 1.92727 0.00000 0.00000 -0.00002 -0.00002 1.92725 A27 1.94335 0.00000 0.00000 0.00002 0.00002 1.94337 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90283 0.00000 0.00000 -0.00002 -0.00002 1.90280 A32 1.88968 0.00000 0.00000 -0.00001 -0.00001 1.88967 A33 1.92179 0.00000 0.00000 0.00002 0.00002 1.92181 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 -0.00001 -0.00001 1.89917 A37 1.89597 0.00000 0.00000 0.00001 0.00001 1.89597 A38 1.89130 0.00000 0.00000 -0.00001 -0.00001 1.89129 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15394 0.00000 0.00000 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00002 0.00002 2.11062 A44 2.24634 0.00000 0.00000 -0.00003 -0.00003 2.24632 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 -0.00001 -0.00001 2.11367 A49 2.09042 0.00000 0.00000 0.00000 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00002 0.00002 2.07910 A51 2.10650 0.00000 0.00000 -0.00001 -0.00001 2.10649 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00001 0.00001 2.07681 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 -0.00001 -0.00002 2.09195 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00002 0.00002 2.09747 A60 2.08874 0.00000 0.00000 -0.00002 -0.00002 2.08872 A61 2.09458 0.00000 0.00000 0.00002 0.00001 2.09460 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 -0.00001 -0.00001 2.10611 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00001 0.00001 2.08829 A71 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A77 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11926 A78 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0.00010 0.00009 0.30791 D68 -2.84835 0.00000 -0.00001 0.00008 0.00006 -2.84828 D69 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D70 3.13828 0.00000 0.00001 0.00006 0.00006 3.13835 D71 3.10362 0.00000 -0.00001 0.00001 0.00001 3.10362 D72 -0.02669 0.00000 0.00000 0.00007 0.00007 -0.02662 D73 2.83211 0.00000 0.00000 -0.00018 -0.00018 2.83193 D74 -0.30781 0.00000 0.00000 -0.00016 -0.00016 -0.30796 D75 -0.32129 0.00000 0.00000 -0.00025 -0.00025 -0.32154 D76 2.82198 0.00000 0.00000 -0.00022 -0.00023 2.82176 D77 3.13136 0.00000 0.00000 -0.00001 -0.00001 3.13135 D78 -0.02954 0.00000 0.00000 0.00003 0.00003 -0.02951 D79 -0.01190 0.00000 0.00000 -0.00003 -0.00003 -0.01193 D80 3.11039 0.00000 0.00000 0.00001 0.00001 3.11039 D81 -3.13498 0.00000 0.00000 -0.00002 -0.00003 -3.13501 D82 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13921 0.00000 0.00000 0.00003 0.00003 -3.13917 D85 0.00727 0.00000 0.00000 0.00004 0.00004 0.00731 D86 3.13901 0.00000 0.00000 0.00007 0.00007 3.13908 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00003 0.00003 0.01651 D89 3.13891 0.00000 0.00000 -0.00005 -0.00005 3.13886 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00109 D91 0.00713 0.00000 0.00000 -0.00008 -0.00008 0.00705 D92 -3.13068 0.00000 0.00000 -0.00004 -0.00004 -3.13072 D93 3.14070 0.00000 0.00000 0.00002 0.00001 3.14071 D94 0.00184 0.00000 0.00000 0.00004 0.00005 0.00189 D95 -0.00468 0.00000 0.00000 -0.00003 -0.00003 -0.00471 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 -0.00003 -0.00003 0.00305 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00002 0.00002 0.02609 D103 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D104 3.13607 0.00000 0.00000 0.00001 0.00001 3.13608 D105 -0.02359 0.00000 0.00000 0.00001 0.00001 -0.02358 D106 3.10729 0.00000 0.00000 0.00001 0.00001 3.10730 D107 -3.13278 0.00000 0.00000 0.00002 0.00002 -3.13275 D108 -0.00189 0.00000 0.00000 0.00002 0.00002 -0.00187 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 0.00000 -0.00002 -0.00002 0.00512 D112 -3.13458 0.00000 0.00000 -0.00002 -0.00002 -3.13460 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00004 0.00003 -0.00009 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00004 0.00004 3.13962 D117 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D118 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D119 -3.14010 0.00000 0.00000 -0.00003 -0.00003 -3.14013 D120 0.00059 0.00000 0.00000 -0.00002 -0.00002 0.00056 D121 3.13203 0.00000 0.00000 -0.00002 -0.00002 3.13201 D122 0.00096 0.00000 0.00000 -0.00002 -0.00002 0.00094 D123 -0.00867 0.00000 0.00000 -0.00003 -0.00003 -0.00870 D124 -3.13974 0.00000 0.00000 -0.00003 -0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000544 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.378735D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991761 7.925792 6.672789 2 9 0 -2.016696 10.808380 2.836520 3 9 0 2.401777 9.484325 -0.008902 4 8 0 1.073614 8.395135 4.459973 5 7 0 1.118859 11.162735 5.088439 6 7 0 2.141194 10.899739 5.933397 7 7 0 2.716591 12.529750 4.474755 8 7 0 -0.509316 7.358215 6.484852 9 7 0 3.786575 4.284905 11.984690 10 6 0 3.070485 11.743981 5.526167 11 6 0 1.482706 12.129672 4.227322 12 6 0 -0.105817 10.394562 5.141459 13 6 0 -0.065352 9.168512 4.188086 14 6 0 -1.363862 8.315514 4.368347 15 6 0 -1.368332 7.099382 3.430965 16 6 0 -1.496615 7.856768 5.796983 17 6 0 -2.208053 7.236823 8.038158 18 6 0 -0.889370 7.009044 7.764248 19 6 0 2.996882 4.748107 11.272948 20 6 0 0.111154 6.432761 8.681740 21 6 0 -0.107094 6.404202 10.064316 22 6 0 0.833411 5.849774 10.917494 23 6 0 2.017849 5.320613 10.392537 24 6 0 2.251745 5.352379 9.013704 25 6 0 1.301974 5.905582 8.169082 26 6 0 0.056843 9.654368 2.746429 27 6 0 1.182323 9.332451 1.990180 28 6 0 1.304611 9.809535 0.695247 29 6 0 0.340765 10.608819 0.103127 30 6 0 -0.787693 10.936471 0.846368 31 6 0 -0.908123 10.458273 2.139761 32 1 0 4.036004 11.799392 6.008457 33 1 0 0.825699 12.505569 3.456229 34 1 0 0.919424 7.960267 5.317138 35 1 0 -2.220445 8.950634 4.131635 36 1 0 -2.756240 7.023273 8.943525 37 1 0 -1.009944 6.833385 10.484804 38 1 0 0.659289 5.832940 11.987191 39 1 0 3.170910 4.943363 8.610131 40 1 0 1.477258 5.927054 7.099990 41 1 0 1.958728 8.715598 2.422162 42 1 0 0.471723 10.964837 -0.911438 43 1 0 -1.573654 11.558412 0.434933 44 1 0 -0.944804 11.045721 4.893617 45 1 0 -0.215873 10.058815 6.173052 46 1 0 -0.485903 6.482345 3.612273 47 1 0 -2.262094 6.493740 3.597928 48 1 0 -1.360715 7.421091 2.387153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896634 0.000000 3 F 8.727215 5.419636 0.000000 4 O 4.652323 4.243744 4.787609 0.000000 5 N 5.466732 3.876650 5.517774 2.838420 0.000000 6 N 5.978150 5.185272 6.114100 3.095763 1.352143 7 N 7.655917 5.296314 5.429263 4.449116 2.190453 8 N 2.553428 5.242724 7.427224 2.771462 4.367527 9 N 9.349769 12.646054 13.145261 8.993081 10.098492 10 C 7.255628 5.830005 6.015830 4.042158 2.082858 11 C 6.608613 3.990734 5.078203 3.764074 1.344944 12 C 4.094931 3.022491 5.800240 2.419337 1.446628 13 C 4.035093 2.885072 4.878645 1.403309 2.487954 14 C 2.848226 2.997843 5.891220 2.440497 3.845661 15 C 3.718588 3.811877 5.633327 2.949735 5.044223 16 C 1.734146 4.212700 7.180161 2.946780 4.274595 17 C 1.718461 6.312660 9.542378 4.991436 5.931439 18 C 2.540031 6.323632 8.796621 4.085681 5.333487 19 C 8.192862 11.534132 12.250145 7.963441 9.106184 20 C 3.986616 7.605287 9.491378 4.754004 6.024943 21 C 4.705209 8.676658 10.828265 6.063542 6.993279 22 C 6.079417 9.900153 11.621354 6.945224 7.892206 23 C 6.761632 10.172833 11.210434 6.748302 7.941790 24 C 6.292590 9.281440 9.924863 5.602037 7.102913 25 C 4.975571 7.967887 8.994243 4.472976 6.096028 26 C 5.262914 2.374747 3.622082 2.357059 2.981285 27 C 6.428724 3.623310 2.346586 2.643910 3.599053 28 C 7.598573 4.076005 1.343637 4.028282 4.600630 29 C 7.839950 3.615090 2.350491 4.941616 5.075981 30 C 6.918763 2.342554 3.607345 4.793850 4.656318 31 C 5.594940 1.355353 4.064574 3.683368 3.646865 32 H 8.052055 6.904960 6.651229 4.771009 3.124340 33 H 6.774482 3.368041 4.859946 4.238471 2.133836 34 H 4.139607 4.783933 5.734704 0.973456 3.216812 35 H 2.846523 2.273776 6.228468 3.356667 4.118230 36 H 2.454842 7.222843 10.621104 6.054091 6.856618 37 H 4.433103 8.678155 11.348356 6.563449 7.238496 38 H 6.778868 10.754100 12.659981 7.962130 8.729874 39 H 7.115243 9.728528 9.772391 5.791130 7.435981 40 H 4.914223 7.362896 8.002829 3.636487 5.620244 41 H 6.572592 4.511698 2.587916 2.244727 3.715225 42 H 8.874234 4.501544 2.594532 5.984789 6.037920 43 H 7.356480 2.554692 4.505872 5.763271 5.390854 44 H 4.133938 2.331723 6.137773 3.359712 2.076139 45 H 3.536252 3.864875 6.737855 2.713899 2.043656 46 H 4.210656 4.653998 5.519374 2.609493 5.163369 47 H 3.469577 4.388175 6.610939 3.935145 5.954157 48 H 4.613211 3.479363 4.914709 3.342349 5.238810 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457768 6.418079 0.000000 9 N 9.114903 11.203636 7.625492 0.000000 10 C 1.319910 1.359463 5.741864 9.892580 0.000000 11 C 2.203868 1.320514 5.641932 11.270534 2.087294 12 C 2.435453 3.601321 3.344684 9.965361 3.472439 13 C 3.303347 4.372563 2.957941 9.973665 4.272818 14 C 4.627421 5.866959 2.475130 10.038999 5.723493 15 C 5.746447 6.874954 3.182943 10.375960 6.757609 16 C 4.744675 6.429320 1.302489 8.885832 6.003514 17 C 6.063244 8.060089 2.305039 7.760445 7.381568 18 C 5.260593 7.368983 1.379571 6.862763 6.565751 19 C 8.190579 10.336728 6.483205 1.159632 9.053904 20 C 5.623908 7.852407 2.463283 5.388087 6.850135 21 C 6.506085 8.760064 3.726189 4.831140 7.694481 22 C 7.214823 9.469811 4.870999 3.508404 8.295335 23 C 7.143234 9.353076 5.080195 2.595387 8.127069 24 C 6.346158 8.504868 4.247579 3.510265 7.327061 25 C 5.535719 7.715490 2.868370 4.833084 6.648274 26 C 4.006524 4.281260 4.423648 11.317575 4.601681 27 C 4.350263 4.330105 5.192430 11.495655 4.678017 28 C 5.415407 4.865998 6.543610 12.811448 5.495287 29 C 6.108864 5.333447 7.212176 13.893777 6.176514 30 C 5.870059 5.289966 6.683854 13.756070 6.118670 31 C 4.887218 4.783489 5.352497 12.532888 5.380531 32 H 2.098884 2.150933 6.372671 9.604431 1.080695 33 H 3.231962 2.147896 6.119647 12.209863 3.147018 34 H 3.242375 4.981926 1.940959 8.135422 4.357436 35 H 5.105806 6.107547 3.316834 10.932693 6.143407 36 H 6.933449 8.957849 3.347525 7.717238 8.241003 37 H 6.868785 9.080546 4.065180 5.634803 8.084054 38 H 8.032242 10.272119 5.828193 3.489461 9.082902 39 H 6.610872 8.652225 4.887983 3.492887 7.467886 40 H 5.150665 7.212724 2.524499 5.647113 6.233132 41 H 4.139147 4.397187 4.943600 10.696448 4.476825 42 H 7.045789 6.041479 8.287055 14.896975 6.985943 43 H 6.668362 5.972425 7.441505 14.663998 6.893702 44 H 3.259730 3.972858 4.039725 10.880161 4.124347 45 H 2.514031 4.193933 2.734332 9.117717 3.749452 46 H 5.639382 6.897169 3.003233 9.652988 6.632926 47 H 6.652532 7.873344 3.486241 10.573699 7.727842 48 H 6.077845 6.861552 4.185686 11.333268 6.940916 11 12 13 14 15 11 C 0.000000 12 C 2.523819 0.000000 13 C 3.341630 1.553627 0.000000 14 C 4.761370 2.550063 1.564043 0.000000 15 C 5.836645 3.921472 2.559744 1.535474 0.000000 16 C 5.440395 2.967226 2.521456 1.506345 2.487595 17 C 7.216935 4.773004 4.810993 3.917110 4.685109 18 C 6.660137 4.353700 4.258080 3.669353 4.360608 19 C 10.316059 8.894063 8.894522 8.911566 9.277946 20 C 7.360557 5.317568 5.263878 4.932119 5.495807 21 C 8.329404 6.336993 6.494092 6.138131 6.787882 22 C 9.198756 7.409441 7.556900 7.334795 7.902994 23 C 9.201062 7.604520 7.592184 7.529693 7.943155 24 C 8.332621 6.780559 6.574070 6.590306 6.879240 25 C 7.369494 5.594579 5.325845 5.230683 5.568253 26 C 3.217648 2.512074 1.526225 2.538021 3.004609 27 C 3.594367 3.566223 2.532659 3.629449 3.683518 28 C 4.229693 4.701103 3.806262 4.779593 4.687613 29 C 4.541586 5.062621 4.350437 5.133916 5.129490 30 C 4.243735 4.382514 3.848965 4.427835 4.662675 31 C 3.587136 3.107724 2.563081 3.125014 3.627830 32 H 3.130632 4.458690 5.201577 6.632189 7.611860 33 H 1.080528 2.857285 3.530656 4.814841 5.834490 34 H 4.346139 2.647220 1.924681 2.497960 3.087491 35 H 4.881472 2.752512 2.166815 1.092311 2.155034 36 H 8.141654 5.731145 5.870019 4.953873 5.685102 37 H 8.568549 6.484655 6.781867 6.303413 7.067944 38 H 10.027084 8.261829 8.513353 8.264569 8.883925 39 H 8.584991 7.244597 6.919519 7.065995 7.216432 40 H 6.835548 5.128410 4.622324 4.608534 4.788891 41 H 3.891156 3.804714 2.724062 3.871344 3.833950 42 H 5.365238 6.107073 5.433266 6.185824 6.097870 43 H 4.904068 5.065618 4.698165 5.102170 5.375995 44 H 2.740749 1.090566 2.189777 2.811681 4.229931 45 H 3.310511 1.090422 2.180685 2.759337 4.195885 46 H 6.012155 4.217619 2.779194 2.168633 1.091919 47 H 6.795836 4.716824 3.511178 2.172378 1.092469 48 H 5.800172 4.242935 2.823970 2.173736 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.431736 0.000000 18 C 2.226547 1.365956 0.000000 19 C 7.735727 6.614298 5.703137 0.000000 20 C 3.596462 2.537605 1.474769 4.228456 0.000000 21 C 4.717080 3.035227 2.503618 3.719961 1.399987 22 C 5.972996 4.411914 3.775559 2.453696 2.420770 23 C 6.316854 5.203192 4.267390 1.435756 2.792701 24 C 5.538001 4.938889 3.764609 2.454497 2.420652 25 C 4.155247 3.756280 2.486666 3.721081 1.399567 26 C 3.866586 6.243131 5.750789 10.267266 6.753490 27 C 4.883247 7.243228 6.559725 10.510881 7.371064 28 C 6.139046 8.536744 7.913727 11.847768 8.752772 29 C 6.585571 8.990637 8.553618 12.890609 9.543835 30 C 5.873307 8.211374 7.955632 12.701670 9.082091 31 C 4.526525 6.845338 6.597908 11.457319 7.748623 32 H 6.796976 7.995310 7.091512 8.860884 7.166005 33 H 5.699441 7.612977 7.191125 11.224676 8.043354 34 H 2.465402 4.208140 3.188245 7.078522 3.782476 35 H 2.119872 4.265938 4.328673 9.791838 5.699078 36 H 3.490285 1.079722 2.208189 6.610674 2.939249 37 H 4.822843 2.753961 2.728885 4.585217 2.160648 38 H 6.860209 5.078129 4.649173 2.674201 3.403857 39 H 6.179604 5.875403 4.633403 2.675632 3.403753 40 H 3.776975 4.022086 2.685679 4.594861 2.150328 41 H 4.905752 7.147605 6.289823 9.754751 6.914274 42 H 7.650972 10.058557 9.631636 13.909832 10.615969 43 H 6.516110 8.768559 8.653546 13.591638 9.854984 44 H 3.360058 5.098200 4.953621 9.792482 6.061710 45 H 2.575023 3.925691 3.505226 8.033328 4.421395 46 H 2.771919 4.808690 4.204651 8.592049 5.104746 47 H 2.698082 4.502304 4.416801 9.466256 5.610808 48 H 3.440236 5.717149 5.413418 10.251382 6.539497 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407753 1.399458 0.000000 24 C 2.788232 2.425591 1.398892 0.000000 25 C 2.413712 2.788626 2.407990 1.386176 0.000000 26 C 8.008866 9.046784 9.004996 7.912234 6.708869 27 C 8.684982 9.588937 9.348398 8.143373 7.066582 28 C 10.068200 10.972515 10.709648 9.484726 8.432027 29 C 10.821491 11.825470 11.689726 10.520474 9.386373 30 C 10.294428 11.398686 11.425334 10.350152 9.126812 31 C 8.937321 10.065774 10.152102 9.127213 7.871737 32 H 7.919806 8.351838 8.078842 7.333421 6.846913 33 H 9.042322 9.998507 10.057692 9.169911 8.123894 34 H 5.100076 5.985446 5.825288 4.716011 3.535769 35 H 6.793178 8.061591 8.386839 7.535418 6.162853 36 H 2.942345 4.261367 5.271680 5.279841 4.279964 37 H 1.084503 2.133699 3.385930 3.872484 3.401228 38 H 2.147354 1.083906 2.156638 3.407123 3.872503 39 H 3.872210 3.407258 2.156117 1.083987 2.147861 40 H 3.394859 3.872189 3.391294 2.142984 1.083579 41 H 8.246980 9.036036 8.663503 7.405776 6.430755 42 H 11.899647 12.892569 12.729007 11.540217 10.427906 43 H 11.020059 12.176477 12.286696 11.258056 10.002039 44 H 6.998685 8.151504 8.473033 7.720569 6.495977 45 H 5.339473 6.428589 6.726375 6.025694 4.851530 46 H 6.463626 7.450301 7.320544 6.160113 4.928861 47 H 6.816614 7.973261 8.115469 7.141994 5.826145 48 H 7.845028 8.947063 8.939400 7.825638 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393646 0.000000 28 C 2.405899 1.385430 0.000000 29 C 2.824647 2.428642 1.385085 0.000000 30 C 2.442797 2.786063 2.381293 1.390388 0.000000 31 C 1.394800 2.379036 2.720969 2.393796 1.384211 32 H 5.574556 5.511429 6.296843 7.067190 7.117573 33 H 3.037153 3.513568 3.888570 3.882797 3.446226 34 H 3.197276 3.608414 4.992999 5.876698 5.635585 35 H 2.756825 4.038619 4.997249 5.053539 4.097476 36 H 7.296581 8.318268 9.606656 10.029965 9.206098 37 H 8.305325 9.121951 10.490475 11.129129 10.477793 38 H 10.017881 10.604733 11.989068 12.811770 12.339275 39 H 8.140883 8.187937 9.476713 10.605481 10.576572 40 H 5.904570 6.147672 7.491609 8.495095 8.326587 41 H 2.145601 1.081629 2.146347 3.402942 3.867587 42 H 3.907614 3.404266 2.147059 1.083163 2.162595 43 H 3.409826 3.868993 3.377979 2.162596 1.083432 44 H 2.747649 3.986215 4.920806 4.979193 4.051770 45 H 3.461170 4.469784 5.690374 6.120158 5.428703 46 H 3.332565 3.679303 4.773382 5.479532 5.251718 47 H 4.011495 4.744169 5.669342 5.993528 5.429807 48 H 2.669471 3.205920 3.958683 4.274742 3.880756 31 32 33 34 35 31 C 0.000000 32 H 6.419486 0.000000 33 H 2.988419 4.161564 0.000000 34 H 4.435728 4.992983 4.912386 0.000000 35 H 2.821831 7.126082 4.729982 3.499289 0.000000 36 H 7.842574 8.806844 8.543785 5.247775 5.211149 37 H 9.098897 8.376186 9.216513 5.630017 6.805204 38 H 10.991922 9.096484 10.831850 7.005911 8.928753 39 H 9.429656 7.383917 9.447205 5.001469 8.073528 40 H 7.129226 6.497921 7.548403 2.761104 5.623716 41 H 3.366823 5.165886 4.088634 3.167264 4.521397 42 H 3.386797 7.828508 4.644962 6.929866 6.061136 43 H 2.135340 7.911416 3.972685 6.557287 4.569951 44 H 2.816055 5.159394 2.707752 3.629703 2.568514 45 H 4.111716 4.597299 3.801658 2.534836 3.068185 46 H 4.260817 7.379724 6.166350 2.658150 3.061180 47 H 4.435878 8.580596 6.759928 3.902363 2.514539 48 H 3.080668 7.836321 5.636953 3.751607 2.474239 36 37 38 39 40 36 H 0.000000 37 H 2.336910 0.000000 38 H 4.727222 2.458535 0.000000 39 H 6.290332 4.956422 4.301642 0.000000 40 H 4.745821 4.297042 4.956073 2.473182 0.000000 41 H 8.223323 8.795563 10.074127 7.347795 5.467162 42 H 11.093960 12.212230 13.883306 11.584646 9.517003 43 H 9.714016 11.119512 13.085172 11.537054 9.243552 44 H 5.988584 7.000671 8.947904 8.245626 6.077436 45 H 4.831511 5.442899 7.240728 6.601326 4.560412 46 H 5.819731 6.901414 8.477761 6.381170 4.040609 47 H 5.394441 7.008017 8.907910 7.552706 5.154447 48 H 6.715039 8.126523 9.937976 8.087039 5.700620 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519646 0.000000 44 H 4.468564 5.975931 4.531905 0.000000 45 H 4.538975 7.175212 6.084272 1.772647 0.000000 46 H 3.518523 6.440011 6.086473 4.762020 4.406999 47 H 4.912679 6.913671 6.010773 4.912697 4.850572 48 H 3.563099 5.176550 4.579731 4.426430 4.754080 46 47 48 46 H 0.000000 47 H 1.776285 0.000000 48 H 1.774108 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322640 0.0729771 0.0655154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5439892914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5015364215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000213 0.000009 -0.000037 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3635 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 -0.000003950 0.000004022 0.000003020 2 9 -0.000002471 0.000002412 -0.000000069 3 9 -0.000001233 0.000000433 -0.000000625 4 8 0.000001432 -0.000001012 -0.000005268 5 7 -0.000018998 -0.000009525 0.000001228 6 7 0.000003546 -0.000002831 -0.000001020 7 7 0.000010460 0.000001391 -0.000000514 8 7 -0.000007574 0.000003925 -0.000000165 9 7 0.000005354 -0.000002997 0.000000147 10 6 0.000000734 0.000004612 -0.000000668 11 6 -0.000003006 -0.000007822 -0.000001366 12 6 0.000012800 0.000004475 -0.000002613 13 6 -0.000008970 0.000011028 0.000008896 14 6 -0.000002200 0.000003597 -0.000004065 15 6 -0.000007249 0.000000312 -0.000004474 16 6 0.000011463 -0.000006646 0.000009806 17 6 0.000005220 0.000000558 0.000001841 18 6 0.000001761 -0.000003942 -0.000006672 19 6 -0.000007315 -0.000005682 -0.000001901 20 6 0.000000597 0.000006009 -0.000012972 21 6 -0.000002527 -0.000005145 0.000002851 22 6 0.000001054 -0.000004702 0.000004253 23 6 0.000007418 0.000000306 0.000000373 24 6 -0.000006622 -0.000001303 -0.000002843 25 6 0.000000973 0.000001442 -0.000003071 26 6 0.000007060 0.000000002 -0.000001675 27 6 -0.000006543 0.000000523 0.000003568 28 6 -0.000001247 0.000002708 -0.000002802 29 6 -0.000000122 -0.000002530 0.000000438 30 6 -0.000001581 0.000001440 0.000003658 31 6 0.000004276 -0.000000599 -0.000000257 32 1 -0.000000657 -0.000002340 -0.000000901 33 1 0.000003549 0.000002948 0.000003137 34 1 -0.000003592 0.000000610 -0.000002627 35 1 0.000004942 0.000001473 0.000000263 36 1 -0.000003878 -0.000000526 0.000002922 37 1 -0.000002098 0.000001335 0.000001545 38 1 0.000002110 0.000000684 -0.000001029 39 1 -0.000000321 -0.000001171 -0.000000413 40 1 -0.000002437 -0.000001433 0.000003369 41 1 0.000000498 -0.000000823 0.000002009 42 1 0.000001642 0.000001757 0.000000247 43 1 0.000000210 0.000001989 0.000002375 44 1 0.000003048 0.000001091 0.000003325 45 1 -0.000000681 -0.000003318 -0.000004102 46 1 0.000004064 -0.000000846 0.000000012 47 1 0.000002084 0.000003802 0.000001202 48 1 -0.000001025 0.000000307 0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018998 RMS 0.000004365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015887 RMS 0.000002591 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= 5.42D-09 DEPred=-1.38D-10 R=-3.93D+01 Trust test=-3.93D+01 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00018 0.00053 0.00220 0.00338 0.00457 Eigenvalues --- 0.00788 0.00868 0.00895 0.01026 0.01385 Eigenvalues --- 0.01595 0.01627 0.01718 0.01777 0.01818 Eigenvalues --- 0.01892 0.01957 0.01988 0.02083 0.02105 Eigenvalues --- 0.02161 0.02174 0.02211 0.02255 0.02298 Eigenvalues --- 0.02350 0.02388 0.02580 0.02683 0.02990 Eigenvalues --- 0.03089 0.03336 0.03711 0.04115 0.04268 Eigenvalues --- 0.04564 0.04714 0.05035 0.05194 0.05253 Eigenvalues --- 0.05328 0.05524 0.05815 0.06178 0.06294 Eigenvalues --- 0.07426 0.07826 0.08447 0.08752 0.09570 Eigenvalues --- 0.11675 0.12902 0.13426 0.13710 0.13983 Eigenvalues --- 0.14087 0.14512 0.14753 0.15250 0.15307 Eigenvalues --- 0.15467 0.15670 0.15712 0.15953 0.16236 Eigenvalues --- 0.16733 0.17715 0.18462 0.18842 0.20336 Eigenvalues --- 0.21010 0.21248 0.21667 0.21908 0.22134 Eigenvalues --- 0.22226 0.22744 0.22937 0.23169 0.23963 Eigenvalues --- 0.24314 0.24768 0.25221 0.25776 0.26785 Eigenvalues --- 0.27781 0.28164 0.28724 0.29398 0.29766 Eigenvalues --- 0.30496 0.31519 0.32085 0.32629 0.33552 Eigenvalues --- 0.34187 0.34310 0.34504 0.34587 0.34955 Eigenvalues --- 0.34982 0.35150 0.35297 0.35521 0.35555 Eigenvalues --- 0.35808 0.35908 0.35982 0.36335 0.36565 Eigenvalues --- 0.37035 0.37113 0.37546 0.38529 0.40355 Eigenvalues --- 0.41265 0.42517 0.42648 0.44215 0.44834 Eigenvalues --- 0.44948 0.45639 0.46049 0.46325 0.47717 Eigenvalues --- 0.48183 0.48706 0.49123 0.50151 0.50518 Eigenvalues --- 0.51227 0.51906 0.52488 0.54760 0.58639 Eigenvalues --- 0.59999 0.64429 1.24919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-3.22766561D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01491 0.88217 0.00787 0.02778 0.06727 Iteration 1 RMS(Cart)= 0.00011207 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 3.27706 0.00000 0.00002 0.00000 0.00002 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00001 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65187 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73373 -0.00002 -0.00005 0.00000 -0.00005 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49541 0.00001 0.00001 0.00000 0.00001 2.49542 R13 2.46135 -0.00001 -0.00002 0.00000 -0.00002 2.46133 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00001 0.00000 0.00000 0.00000 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04190 0.00000 -0.00001 0.00000 -0.00001 2.04190 R18 2.93593 -0.00001 -0.00004 0.00000 -0.00004 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06060 0.00000 -0.00001 0.00000 -0.00001 2.06059 R21 2.95561 -0.00001 -0.00001 0.00000 -0.00001 2.95560 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90163 0.00000 0.00001 0.00000 0.00001 2.90163 R24 2.84658 0.00001 0.00003 0.00000 0.00003 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06343 0.00001 0.00001 0.00000 0.00001 2.06344 R27 2.06447 0.00000 -0.00001 0.00000 -0.00001 2.06445 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04038 0.00000 0.00001 0.00000 0.00001 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64559 0.00001 0.00002 0.00000 0.00002 2.64562 R34 2.64480 0.00000 -0.00001 0.00000 -0.00001 2.64479 R35 2.61838 0.00001 0.00001 0.00000 0.00001 2.61839 R36 2.04941 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04767 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63361 -0.00001 -0.00001 0.00000 -0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00000 -0.00001 2.63578 R45 2.61808 0.00000 0.00000 0.00000 0.00001 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61743 0.00000 -0.00001 0.00000 -0.00001 2.61742 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 -0.00001 0.00000 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 -0.00001 0.00000 -0.00001 1.56290 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1.91469 0.00000 -0.00001 0.00000 -0.00001 1.91469 A22 1.92937 0.00000 -0.00002 0.00000 -0.00002 1.92935 A23 1.86865 0.00000 -0.00004 0.00000 -0.00004 1.86861 A24 1.91563 0.00000 0.00002 0.00000 0.00002 1.91565 A25 1.90764 0.00000 0.00003 0.00000 0.00003 1.90767 A26 1.92725 0.00000 0.00002 0.00000 0.00002 1.92727 A27 1.94337 0.00000 -0.00002 0.00000 -0.00002 1.94335 A28 1.92684 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88489 A30 1.91509 0.00000 0.00001 0.00000 0.00001 1.91509 A31 1.90280 0.00000 0.00002 0.00000 0.00002 1.90282 A32 1.88967 0.00000 0.00001 0.00000 0.00002 1.88968 A33 1.92181 0.00000 -0.00002 0.00000 -0.00002 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00001 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00001 0.00000 0.00001 1.89917 A37 1.89597 0.00000 -0.00001 0.00000 -0.00001 1.89597 A38 1.89129 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 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-3.13941 0.00000 -0.00002 0.00000 -0.00002 -3.13942 D50 2.04159 0.00000 -0.00003 0.00000 -0.00003 2.04157 D51 -1.06660 0.00000 -0.00003 0.00000 -0.00003 -1.06663 D52 -2.13260 0.00000 0.00003 0.00000 0.00003 -2.13257 D53 1.04240 0.00000 0.00002 0.00000 0.00002 1.04242 D54 1.00511 0.00000 -0.00026 0.00000 -0.00026 1.00485 D55 3.10224 0.00000 -0.00026 0.00000 -0.00026 3.10197 D56 -1.08935 0.00000 -0.00024 0.00000 -0.00024 -1.08960 D57 -1.13340 0.00000 -0.00024 0.00000 -0.00024 -1.13364 D58 0.96372 0.00000 -0.00024 0.00000 -0.00024 0.96348 D59 3.05532 0.00000 -0.00022 0.00000 -0.00022 3.05509 D60 3.08300 0.00000 -0.00028 0.00000 -0.00028 3.08273 D61 -1.10306 0.00000 -0.00028 0.00000 -0.00028 -1.10334 D62 0.98854 0.00000 -0.00026 0.00000 -0.00026 0.98828 D63 2.36790 0.00000 -0.00010 -0.00002 -0.00012 2.36779 D64 -0.78829 0.00000 -0.00007 -0.00002 -0.00009 -0.78837 D65 -1.76699 0.00000 -0.00012 -0.00002 -0.00014 -1.76713 D66 1.36001 0.00000 -0.00010 -0.00002 -0.00011 1.35990 D67 0.30791 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0.00000 -0.00001 0.00000 -0.00001 3.13607 D105 -0.02358 0.00000 -0.00001 0.00000 -0.00002 -0.02360 D106 3.10730 0.00000 -0.00001 0.00000 -0.00002 3.10729 D107 -3.13275 0.00000 -0.00002 0.00000 -0.00002 -3.13278 D108 -0.00187 0.00000 -0.00002 0.00000 -0.00002 -0.00189 D109 3.13981 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00512 0.00000 0.00002 0.00000 0.00002 0.00514 D112 -3.13460 0.00000 0.00002 0.00000 0.00002 -3.13458 D113 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00009 0.00000 -0.00003 0.00000 -0.00003 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13962 0.00000 -0.00004 0.00000 -0.00004 3.13958 D117 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D118 3.14124 0.00000 -0.00002 0.00000 -0.00002 3.14122 D119 -3.14013 0.00000 0.00003 0.00000 0.00003 -3.14009 D120 0.00056 0.00000 0.00002 0.00000 0.00002 0.00059 D121 3.13201 0.00000 0.00002 0.00000 0.00002 3.13203 D122 0.00094 0.00000 0.00002 0.00000 0.00002 0.00096 D123 -0.00870 0.00000 0.00003 0.00000 0.00003 -0.00867 D124 -3.13977 0.00000 0.00003 0.00000 0.00003 -3.13974 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-5.416590D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925965 6.672883 2 9 0 -2.016736 10.808370 2.836416 3 9 0 2.401843 9.484271 -0.008819 4 8 0 1.073551 8.395179 4.459975 5 7 0 1.118796 11.162728 5.088450 6 7 0 2.141133 10.899701 5.933404 7 7 0 2.716613 12.529639 4.474710 8 7 0 -0.509359 7.358206 6.484853 9 7 0 3.786672 4.284836 11.984559 10 6 0 3.070459 11.743895 5.526151 11 6 0 1.482702 12.129611 4.227295 12 6 0 -0.105874 10.394592 5.141454 13 6 0 -0.065420 9.168560 4.188088 14 6 0 -1.363905 8.315538 4.368352 15 6 0 -1.368314 7.099392 3.430982 16 6 0 -1.496640 7.856805 5.797012 17 6 0 -2.208039 7.236950 8.038229 18 6 0 -0.889384 7.009070 7.764264 19 6 0 2.996918 4.748045 11.272886 20 6 0 0.111148 6.432786 8.681739 21 6 0 -0.107145 6.404059 10.064318 22 6 0 0.833384 5.849634 10.917482 23 6 0 2.017879 5.320603 10.392515 24 6 0 2.251794 5.352511 9.013688 25 6 0 1.302025 5.905742 8.169086 26 6 0 0.056819 9.654379 2.746426 27 6 0 1.182318 9.332438 1.990227 28 6 0 1.304654 9.809495 0.695286 29 6 0 0.340833 10.608769 0.103119 30 6 0 -0.787650 10.936444 0.846317 31 6 0 -0.908126 10.458264 2.139708 32 1 0 4.035976 11.799264 6.008443 33 1 0 0.825713 12.505572 3.456222 34 1 0 0.919320 7.960260 5.317105 35 1 0 -2.220486 8.950645 4.131626 36 1 0 -2.756233 7.023447 8.943609 37 1 0 -1.010039 6.833139 10.484827 38 1 0 0.659247 5.832732 11.987174 39 1 0 3.171001 4.943597 8.610109 40 1 0 1.477342 5.927312 7.100008 41 1 0 1.958711 8.715605 2.422265 42 1 0 0.471858 10.964789 -0.911439 43 1 0 -1.573591 11.558394 0.434858 44 1 0 -0.944850 11.045775 4.893642 45 1 0 -0.215951 10.058794 6.173022 46 1 0 -0.485717 6.482538 3.612145 47 1 0 -2.261919 6.493580 3.598120 48 1 0 -1.360938 7.421088 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896673 0.000000 3 F 8.727219 5.419635 0.000000 4 O 4.652293 4.243738 4.787546 0.000000 5 N 5.466598 3.876698 5.517751 2.838372 0.000000 6 N 5.977999 5.185321 6.114035 3.095700 1.352148 7 N 7.655798 5.296355 5.429124 4.449004 2.190466 8 N 2.553428 5.242797 7.427182 2.771471 4.367519 9 N 9.349802 12.646129 13.145075 8.993070 10.098479 10 C 7.255482 5.830046 6.015716 4.042064 2.082865 11 C 6.608502 3.990775 5.078120 3.763977 1.344945 12 C 4.094838 3.022550 5.800227 2.419320 1.446602 13 C 4.035057 2.885070 4.878636 1.403316 2.487915 14 C 2.848249 2.997871 5.891216 2.440477 3.845626 15 C 3.718696 3.811887 5.633291 2.949677 5.044166 16 C 1.734157 4.212762 7.180145 2.946760 4.274540 17 C 1.718465 6.312726 9.542350 4.991416 5.931337 18 C 2.540034 6.323709 8.796568 4.085675 5.333446 19 C 8.192888 11.534223 12.250013 7.963460 9.106194 20 C 3.986614 7.605356 9.491293 4.753998 6.024901 21 C 4.705210 8.676812 10.828241 6.063601 6.993363 22 C 6.079429 9.900297 11.621303 6.945277 7.892277 23 C 6.761657 10.172922 11.210321 6.748319 7.941781 24 C 6.292602 9.281458 9.924696 5.601999 7.102803 25 C 4.975587 7.967892 8.994086 4.472918 6.095883 26 C 5.262915 2.374747 3.622078 2.357027 2.981272 27 C 6.428710 3.623307 2.346589 2.643849 3.599024 28 C 7.598584 4.076005 1.343637 4.028223 4.600616 29 C 7.839986 3.615091 2.350488 4.941564 5.075984 30 C 6.918810 2.342551 3.607344 4.793811 4.656332 31 C 5.594972 1.355356 4.064570 3.683341 3.646883 32 H 8.051890 6.904995 6.651091 4.770903 3.124341 33 H 6.774420 3.368111 4.859933 4.238428 2.133845 34 H 4.139543 4.783929 5.734627 0.973455 3.216812 35 H 2.846543 2.273814 6.228481 3.356640 4.118207 36 H 2.454833 7.222902 10.621081 6.054078 6.856511 37 H 4.433101 8.678369 11.348394 6.563548 7.238658 38 H 6.778873 10.754266 12.659945 7.962192 8.729973 39 H 7.115260 9.728500 9.772166 5.791056 7.435806 40 H 4.914252 7.362848 8.002630 3.636370 5.620009 41 H 6.572548 4.511692 2.587930 2.244647 3.715159 42 H 8.874288 4.501553 2.594514 5.984732 6.037911 43 H 7.356540 2.554680 4.505875 5.763233 5.390864 44 H 4.133852 2.331841 6.137815 3.359712 2.076117 45 H 3.536086 3.864924 6.737810 2.713846 2.043653 46 H 4.210916 4.653880 5.519039 2.609277 5.163149 47 H 3.469661 4.388362 6.610970 3.935001 5.954096 48 H 4.613222 3.479307 4.914875 3.342472 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457735 6.418045 0.000000 9 N 9.114863 11.203555 7.625500 0.000000 10 C 1.319911 1.359459 5.741819 9.892500 0.000000 11 C 2.203864 1.320520 5.641913 11.270489 2.087289 12 C 2.435438 3.601306 3.344722 9.965396 3.472420 13 C 3.303309 4.372495 2.957972 9.973682 4.272763 14 C 4.627373 5.866907 2.475138 10.039004 5.723436 15 C 5.746363 6.874852 3.182910 10.375899 6.757503 16 C 4.744598 6.429258 1.302479 8.885837 6.003435 17 C 6.063113 8.059989 2.305036 7.760480 7.381439 18 C 5.260523 7.368926 1.379567 6.862786 6.565674 19 C 8.190563 10.336682 6.483223 1.159635 9.053856 20 C 5.623835 7.852335 2.463278 5.388115 6.850047 21 C 6.506152 8.760140 3.726223 4.831174 7.694542 22 C 7.214875 9.469864 4.871031 3.508441 8.295376 23 C 7.143193 9.353013 5.080214 2.595390 8.126999 24 C 6.346001 8.504678 4.247563 3.510249 7.326863 25 C 5.535522 7.715276 2.868345 4.833078 6.648045 26 C 4.006497 4.281190 4.423665 11.317548 4.601627 27 C 4.350205 4.329990 5.192401 11.495548 4.677923 28 C 5.415360 4.865888 6.543589 12.811322 5.495201 29 C 6.108841 5.333375 7.212179 13.893688 6.176459 30 C 5.870057 5.289931 6.683886 13.756044 6.118646 31 C 4.887226 4.783468 5.352538 12.532894 5.380519 32 H 2.098875 2.150930 6.372601 9.604309 1.080692 33 H 3.231962 2.147883 6.119674 12.209845 3.147005 34 H 3.242371 4.981880 1.940935 8.135440 4.357407 35 H 5.105776 6.107525 3.316850 10.932716 6.143375 36 H 6.933316 8.957748 3.347534 7.717316 8.240873 37 H 6.868935 9.080724 4.065238 5.634846 8.084211 38 H 8.032328 10.272216 5.828228 3.489524 9.082985 39 H 6.610640 8.651938 4.887954 3.492840 7.467594 40 H 5.150363 7.212400 2.524451 5.647085 6.232792 41 H 4.139040 4.397023 4.943534 10.696290 4.476677 42 H 7.045749 6.041381 8.287060 14.896863 6.985864 43 H 6.668362 5.972401 7.441546 14.663992 6.893684 44 H 3.259713 3.972866 4.039774 10.880198 4.124336 45 H 2.514038 4.193957 2.734319 9.117759 3.749467 46 H 5.639141 6.896838 3.003299 9.653006 6.632623 47 H 6.652392 7.873259 3.486011 10.573380 7.727702 48 H 6.077915 6.861600 4.185710 11.333309 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341562 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836566 3.921455 2.559727 1.535478 0.000000 16 C 5.440345 2.967212 2.521454 1.506361 2.487618 17 C 7.216850 4.772956 4.810979 3.917130 4.685167 18 C 6.660096 4.353709 4.258092 3.669366 4.360604 19 C 10.316042 8.894115 8.894562 8.911586 9.277906 20 C 7.360506 5.317577 5.263890 4.932123 5.495782 21 C 8.329489 6.337108 6.494173 6.138177 6.787870 22 C 9.198822 7.409544 7.556974 7.334838 7.902977 23 C 9.201029 7.604560 7.592221 7.529716 7.943131 24 C 8.332476 6.780515 6.574050 6.590293 6.879200 25 C 7.369322 5.594507 5.325808 5.230666 5.568225 26 C 3.217590 2.512079 1.526221 2.538030 3.004593 27 C 3.594283 3.566207 2.532646 3.629437 3.683475 28 C 4.229624 4.701099 3.806254 4.779595 4.687585 29 C 4.541547 5.062631 4.350427 5.133932 5.129482 30 C 4.243719 4.382536 3.848956 4.427861 4.662685 31 C 3.587127 3.107755 2.563074 3.125038 3.627834 32 H 3.130627 4.458665 5.201514 6.632116 7.611731 33 H 1.080525 2.857288 3.530636 4.814851 5.834481 34 H 4.346099 2.647234 1.924677 2.497893 3.087365 35 H 4.881453 2.752512 2.166791 1.092306 2.155049 36 H 8.141566 5.731091 5.870005 4.953892 5.685169 37 H 8.568727 6.484836 6.781992 6.303490 7.067954 38 H 10.027187 8.261952 8.513438 8.264618 8.883909 39 H 8.584766 7.244503 6.919465 7.065964 7.216383 40 H 6.835277 5.128264 4.622238 4.608497 4.788870 41 H 3.891035 3.804667 2.724042 3.871315 3.833894 42 H 5.365184 6.107078 5.433256 6.185851 6.097880 43 H 4.904059 5.065636 4.698151 5.102202 5.376020 44 H 2.740753 1.090564 2.189780 2.811713 4.229969 45 H 3.310523 1.090418 2.180628 2.759270 4.195806 46 H 6.011864 4.217491 2.779042 2.168629 1.091927 47 H 6.795799 4.716811 3.511152 2.172376 1.092462 48 H 5.800219 4.242995 2.824065 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735739 6.614320 5.703157 0.000000 20 C 3.596452 2.537600 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719977 1.400000 22 C 5.973019 4.411915 3.775580 2.453709 2.420792 23 C 6.316867 5.203213 4.267411 1.435756 2.792727 24 C 5.537983 4.938901 3.764605 2.454499 2.420651 25 C 4.155226 3.756300 2.486661 3.721089 1.399563 26 C 3.866598 6.243134 5.750796 10.267269 6.753485 27 C 4.883228 7.243198 6.559686 10.510813 7.371005 28 C 6.139044 8.536733 7.913699 11.847687 8.752717 29 C 6.585593 8.990656 8.553620 12.890562 9.543810 30 C 5.873348 8.211416 7.955665 12.701676 9.082104 31 C 4.526566 6.845377 6.597948 11.457352 7.748649 32 H 6.796876 7.995153 7.091406 8.860796 7.165883 33 H 5.699443 7.612938 7.191128 11.224687 8.043343 34 H 2.465335 4.208095 3.188222 7.078564 3.782470 35 H 2.119893 4.265964 4.328695 9.791871 5.699093 36 H 3.490291 1.079728 2.208209 6.610728 2.939274 37 H 4.822891 2.753926 2.728914 4.585233 2.160664 38 H 6.860235 5.078122 4.649193 2.674221 3.403877 39 H 6.179577 5.875422 4.633396 2.675618 3.403750 40 H 3.776945 4.022119 2.685670 4.594855 2.150317 41 H 4.905701 7.147536 6.289742 9.754635 6.914171 42 H 7.651003 10.058588 9.631641 13.909767 10.615942 43 H 6.516162 8.768618 8.653593 13.591661 9.855011 44 H 3.360071 5.098159 4.953639 9.792533 6.061722 45 H 2.574937 3.925584 3.505193 8.033380 4.421378 46 H 2.772042 4.808924 4.204791 8.592099 5.104851 47 H 2.697992 4.502229 4.416598 9.465954 5.610555 48 H 3.440248 5.717166 5.413436 10.251442 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413707 2.788629 2.408002 1.386175 0.000000 26 C 8.008933 9.046839 9.005001 7.912178 6.708804 27 C 8.684990 9.588929 9.348338 8.143255 7.066461 28 C 10.068214 10.972506 10.709580 9.484599 8.431903 29 C 10.821541 11.825499 11.689690 10.520374 9.386276 30 C 10.294520 11.398761 11.425347 10.350096 9.126754 31 C 8.937426 10.065865 10.152137 9.127180 7.871697 32 H 7.919837 8.351848 8.078729 7.333174 6.846640 33 H 9.042434 9.998598 10.057693 9.169811 8.123774 34 H 5.100139 5.985511 5.825324 4.715991 3.535717 35 H 6.793242 8.061651 8.386875 7.535409 6.162840 36 H 2.942328 4.261380 5.271731 5.279893 4.280024 37 H 1.084508 2.133701 3.385938 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872197 3.407246 2.156107 1.083987 2.147859 40 H 3.394851 3.872186 3.391295 2.142976 1.083572 41 H 8.246937 9.035976 8.663396 7.405617 6.430592 42 H 11.899694 12.892590 12.728959 11.540103 10.427802 43 H 11.020169 12.176570 12.286725 11.258014 10.001996 44 H 6.998798 8.151604 8.473072 7.720529 6.495915 45 H 5.339579 6.428688 6.726408 6.025633 4.851428 46 H 6.463745 7.450405 7.320622 6.160162 4.928937 47 H 6.816361 7.972993 8.115192 7.141710 5.825888 48 H 7.845061 8.947110 8.939465 7.825703 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394796 2.379030 2.720965 2.393794 1.384208 32 H 5.574493 5.511320 6.296740 7.067122 7.117539 33 H 3.037154 3.513557 3.888570 3.882817 3.446259 34 H 3.197239 3.608346 4.992932 5.876641 5.635545 35 H 2.756835 4.038617 4.997266 5.053573 4.097521 36 H 7.296584 8.318241 9.606649 10.029986 9.206139 37 H 8.305446 9.122014 10.490549 11.129245 10.477950 38 H 10.017950 10.604739 11.989076 12.811818 12.339371 39 H 8.140784 8.187772 9.476531 10.605324 10.576464 40 H 5.904455 6.147502 7.491438 8.494949 8.326478 41 H 2.145593 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404260 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986249 4.920858 4.979263 4.051851 45 H 3.461144 4.469734 5.690341 6.120148 5.428710 46 H 3.332325 3.678979 4.773064 5.479255 5.251500 47 H 4.011556 4.744176 5.669408 5.993675 5.430003 48 H 2.669587 3.206084 3.958830 4.274835 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419465 0.000000 33 H 2.988457 4.161549 0.000000 34 H 4.435700 4.992940 4.912384 0.000000 35 H 2.821868 7.126036 4.730011 3.499229 0.000000 36 H 7.842609 8.806687 8.543737 5.247746 5.211170 37 H 9.099061 8.376317 9.216711 5.630113 6.805304 38 H 10.992032 9.096540 10.831973 7.005985 8.928822 39 H 9.429576 7.383564 9.447031 5.001419 8.073498 40 H 7.129134 6.497534 7.548198 2.760979 5.623679 41 H 3.366816 5.165720 4.088594 3.167172 4.521376 42 H 3.386801 7.828413 4.644963 6.929804 6.061188 43 H 2.135332 7.911391 3.972712 6.557249 4.570003 44 H 2.816144 5.159375 2.707780 3.629718 2.568557 45 H 4.111727 4.597305 3.801683 2.534814 3.068135 46 H 4.260621 7.379399 6.166125 2.657946 3.061182 47 H 4.436038 8.580409 6.760004 3.902094 2.514659 48 H 3.080700 7.836373 5.637047 3.751642 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727218 2.458531 0.000000 39 H 6.290397 4.956414 4.301632 0.000000 40 H 4.745896 4.297044 4.956068 2.473172 0.000000 41 H 8.223260 8.795570 10.074078 7.347591 5.466953 42 H 11.093994 12.212347 13.883347 11.584472 9.516851 43 H 9.714074 11.119690 13.085288 11.536958 9.243457 44 H 5.988527 7.000850 8.948024 8.245540 6.077312 45 H 4.831408 5.443077 7.240851 6.601217 4.560228 46 H 5.819994 6.901564 8.477871 6.381188 4.040676 47 H 5.394382 7.007798 8.907646 7.552423 5.154217 48 H 6.715050 8.126556 9.938015 8.087115 5.700708 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468563 5.976000 4.531980 0.000000 45 H 4.538886 7.175200 6.084284 1.772636 0.000000 46 H 3.518185 6.439746 6.086291 4.761950 4.406866 47 H 4.912611 6.913853 6.011020 4.912792 4.850449 48 H 3.563295 5.176655 4.579741 4.426500 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509667109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085135111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000216 -0.000004 0.000032 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 0.000001319 0.000000771 2 9 0.000000526 0.000001767 0.000000851 3 9 -0.000000745 0.000000180 -0.000000521 4 8 -0.000000419 -0.000000517 0.000000573 5 7 0.000001404 -0.000000383 0.000000197 6 7 0.000000887 -0.000000738 0.000000204 7 7 0.000001772 -0.000000281 0.000000069 8 7 -0.000000074 0.000000130 -0.000000388 9 7 -0.000000919 -0.000002220 -0.000002298 10 6 0.000001046 -0.000001541 -0.000000154 11 6 0.000001013 -0.000000596 0.000000773 12 6 0.000000688 0.000000045 0.000000392 13 6 -0.000000301 0.000000539 0.000000242 14 6 -0.000000098 0.000000543 0.000000718 15 6 -0.000001239 0.000001375 0.000000275 16 6 -0.000000046 0.000000948 0.000000384 17 6 -0.000000270 0.000000260 0.000000419 18 6 -0.000000508 0.000000562 -0.000000050 19 6 0.000000610 -0.000003132 -0.000000688 20 6 -0.000000108 -0.000000398 -0.000000154 21 6 0.000000267 -0.000000875 0.000000262 22 6 -0.000000198 -0.000001228 -0.000000936 23 6 -0.000000339 -0.000001368 -0.000001163 24 6 -0.000000556 -0.000001314 -0.000001324 25 6 0.000000141 -0.000001431 -0.000000912 26 6 0.000000373 0.000000579 0.000000160 27 6 -0.000000118 0.000000166 -0.000000090 28 6 -0.000000994 0.000000635 0.000000474 29 6 -0.000000277 0.000001112 0.000000103 30 6 -0.000000086 0.000001430 0.000000935 31 6 -0.000000407 0.000001454 0.000000276 32 1 0.000001644 -0.000001642 -0.000000325 33 1 0.000001369 0.000000273 0.000000633 34 1 -0.000000373 0.000000091 -0.000000527 35 1 -0.000000292 0.000001135 0.000000842 36 1 0.000000352 0.000000437 0.000000515 37 1 0.000000509 -0.000000425 -0.000000015 38 1 0.000000438 -0.000001340 -0.000000537 39 1 -0.000000691 -0.000001864 -0.000001470 40 1 -0.000000723 -0.000000892 -0.000000943 41 1 -0.000000911 0.000000134 -0.000000447 42 1 -0.000000582 0.000001220 0.000000479 43 1 -0.000000017 0.000001809 0.000001040 44 1 0.000000847 0.000000417 0.000000825 45 1 0.000000876 0.000000129 0.000000573 46 1 -0.000001271 0.000000775 -0.000000195 47 1 -0.000001182 0.000001509 0.000000156 48 1 -0.000001189 0.000001211 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001073 RMS 0.000000182 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= -5.40D-09 DEPred=-5.42D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00187 0.00299 0.00388 0.00633 Eigenvalues --- 0.00700 0.00873 0.01013 0.01336 0.01473 Eigenvalues --- 0.01503 0.01708 0.01755 0.01893 0.01896 Eigenvalues --- 0.01950 0.01990 0.02072 0.02112 0.02151 Eigenvalues --- 0.02170 0.02191 0.02211 0.02260 0.02349 Eigenvalues --- 0.02403 0.02420 0.02508 0.02883 0.02974 Eigenvalues --- 0.03114 0.03411 0.04241 0.04392 0.04591 Eigenvalues --- 0.04733 0.04905 0.05113 0.05175 0.05316 Eigenvalues --- 0.05432 0.05568 0.06012 0.06158 0.06771 Eigenvalues --- 0.07602 0.08429 0.08894 0.09119 0.11540 Eigenvalues --- 0.12486 0.13074 0.13365 0.13594 0.14015 Eigenvalues --- 0.14095 0.14707 0.14750 0.14985 0.15258 Eigenvalues --- 0.15510 0.15666 0.15746 0.16000 0.16288 Eigenvalues --- 0.16807 0.17596 0.18905 0.19068 0.19587 Eigenvalues --- 0.20166 0.21036 0.21309 0.21654 0.22111 Eigenvalues --- 0.22239 0.22812 0.22860 0.23645 0.23847 Eigenvalues --- 0.24583 0.24968 0.25540 0.25691 0.26601 Eigenvalues --- 0.27741 0.28197 0.29230 0.29554 0.30526 Eigenvalues --- 0.31108 0.31537 0.32679 0.33195 0.33851 Eigenvalues --- 0.34162 0.34351 0.34471 0.34568 0.35071 Eigenvalues --- 0.35144 0.35283 0.35397 0.35637 0.35777 Eigenvalues --- 0.35925 0.36081 0.36338 0.36363 0.36720 Eigenvalues --- 0.37015 0.37285 0.37905 0.39237 0.40228 Eigenvalues --- 0.41023 0.42001 0.42359 0.44150 0.44916 Eigenvalues --- 0.45338 0.45774 0.46210 0.46990 0.47823 Eigenvalues --- 0.48463 0.49054 0.49483 0.50110 0.51012 Eigenvalues --- 0.51580 0.52137 0.54216 0.58058 0.60000 Eigenvalues --- 0.63751 0.68314 1.32205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-1.28131265D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.63267 0.00946 0.35931 -0.00081 -0.00064 Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 -0.00001 -0.00001 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 -0.00001 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 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2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07585 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 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0.00000 -3.13943 D50 2.04157 0.00000 0.00000 0.00002 0.00002 2.04158 D51 -1.06663 0.00000 0.00000 0.00001 0.00001 -1.06662 D52 -2.13257 0.00000 0.00000 0.00002 0.00002 -2.13255 D53 1.04242 0.00000 0.00000 0.00001 0.00001 1.04242 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00486 D55 3.10197 0.00000 0.00000 0.00000 0.00000 3.10198 D56 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08959 D57 -1.13364 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05510 D60 3.08273 0.00000 0.00000 0.00001 0.00001 3.08273 D61 -1.10334 0.00000 0.00000 0.00001 0.00001 -1.10333 D62 0.98828 0.00000 0.00000 0.00001 0.00001 0.98829 D63 2.36779 0.00000 0.00001 0.00000 0.00001 2.36779 D64 -0.78837 0.00000 0.00000 0.00001 0.00002 -0.78836 D65 -1.76713 0.00000 0.00001 0.00000 0.00001 -1.76712 D66 1.35990 0.00000 0.00000 0.00001 0.00002 1.35992 D67 0.30781 0.00000 0.00001 0.00000 0.00000 0.30781 D68 -2.84835 0.00000 0.00000 0.00001 0.00001 -2.84834 D69 -0.01459 0.00000 0.00000 0.00001 0.00001 -0.01458 D70 3.13829 0.00000 0.00000 -0.00001 -0.00001 3.13828 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02669 0.00000 0.00000 -0.00002 -0.00002 -0.02671 D73 2.83211 0.00000 0.00000 -0.00001 -0.00001 2.83210 D74 -0.30781 0.00000 0.00000 0.00000 0.00000 -0.30781 D75 -0.32129 0.00000 0.00000 0.00001 0.00001 -0.32128 D76 2.82198 0.00000 0.00000 0.00002 0.00002 2.82200 D77 3.13136 0.00000 0.00000 0.00001 0.00001 3.13137 D78 -0.02954 0.00000 0.00000 -0.00001 -0.00001 -0.02955 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11039 0.00000 0.00000 -0.00002 -0.00002 3.11037 D81 -3.13498 0.00000 0.00000 0.00001 0.00001 -3.13498 D82 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00073 D83 0.00825 0.00000 0.00000 0.00001 0.00001 0.00827 D84 -3.13920 0.00000 0.00000 -0.00001 -0.00001 -3.13921 D85 0.00727 0.00000 0.00000 -0.00002 -0.00002 0.00725 D86 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01648 0.00000 0.00000 0.00001 0.00001 0.01648 D89 3.13890 0.00000 0.00000 0.00004 0.00004 3.13895 D90 0.00109 0.00000 0.00000 0.00002 0.00002 0.00111 D91 0.00713 0.00000 0.00000 0.00003 0.00003 0.00717 D92 -3.13068 0.00000 0.00000 0.00001 0.00001 -3.13067 D93 3.14070 0.00000 0.00000 -0.00003 -0.00003 3.14067 D94 0.00185 0.00000 0.00000 -0.00002 -0.00002 0.00182 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 0.00000 -0.00002 -0.00002 3.13877 D100 0.00308 0.00000 0.00000 0.00001 0.00001 0.00309 D101 -3.10865 0.00000 0.00000 -0.00002 -0.00002 -3.10867 D102 0.02608 0.00000 0.00000 -0.00001 -0.00002 0.02606 D103 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D104 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02360 0.00000 0.00000 0.00002 0.00002 -0.02358 D106 3.10729 0.00000 0.00000 0.00001 0.00002 3.10730 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D111 0.00514 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14009 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 -0.00001 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00095 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 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 0.000021 0.000004 NO Predicted change in Energy=-2.159709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991747 7.925950 6.672869 2 9 0 -2.016709 10.808407 2.836447 3 9 0 2.401809 9.484237 -0.008844 4 8 0 1.073549 8.395168 4.459980 5 7 0 1.118796 11.162740 5.088451 6 7 0 2.141138 10.899725 5.933403 7 7 0 2.716610 12.529645 4.474683 8 7 0 -0.509349 7.358206 6.484854 9 7 0 3.786620 4.284790 11.984594 10 6 0 3.070456 11.743926 5.526141 11 6 0 1.482700 12.129612 4.227282 12 6 0 -0.105868 10.394593 5.141460 13 6 0 -0.065412 9.168564 4.188090 14 6 0 -1.363898 8.315540 4.368355 15 6 0 -1.368316 7.099399 3.430978 16 6 0 -1.496629 7.856797 5.797009 17 6 0 -2.208039 7.236932 8.038217 18 6 0 -0.889380 7.009057 7.764255 19 6 0 2.996899 4.748018 11.272900 20 6 0 0.111151 6.432780 8.681738 21 6 0 -0.107151 6.404046 10.064315 22 6 0 0.833382 5.849637 10.917480 23 6 0 2.017880 5.320608 10.392520 24 6 0 2.251804 5.352525 9.013697 25 6 0 1.302039 5.905757 8.169092 26 6 0 0.056830 9.654387 2.746433 27 6 0 1.182318 9.332434 1.990224 28 6 0 1.304639 9.809481 0.695278 29 6 0 0.340822 10.608762 0.103120 30 6 0 -0.787648 10.936452 0.846329 31 6 0 -0.908114 10.458281 2.139725 32 1 0 4.035973 11.799313 6.008429 33 1 0 0.825717 12.505548 3.456191 34 1 0 0.919314 7.960270 5.317117 35 1 0 -2.220483 8.950649 4.131642 36 1 0 -2.756236 7.023420 8.943590 37 1 0 -1.010049 6.833124 10.484821 38 1 0 0.659247 5.832737 11.987173 39 1 0 3.171016 4.943614 8.610123 40 1 0 1.477359 5.927327 7.100014 41 1 0 1.958711 8.715598 2.422259 42 1 0 0.471834 10.964769 -0.911443 43 1 0 -1.573592 11.558400 0.434872 44 1 0 -0.944852 11.045770 4.893656 45 1 0 -0.215924 10.058787 6.173031 46 1 0 -0.485722 6.482543 3.612136 47 1 0 -2.261923 6.493587 3.598112 48 1 0 -1.360938 7.421095 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896671 0.000000 3 F 8.727199 5.419632 0.000000 4 O 4.652276 4.243734 4.787561 0.000000 5 N 5.466604 3.876657 5.517781 2.838393 0.000000 6 N 5.978015 5.185284 6.114070 3.095727 1.352148 7 N 7.655806 5.296300 5.429145 4.449018 2.190467 8 N 2.553426 5.242795 7.427178 2.771456 4.367526 9 N 9.349799 12.646138 13.145133 8.993096 10.098529 10 C 7.255497 5.830001 6.015758 4.042093 2.082865 11 C 6.608506 3.990723 5.078143 3.763991 1.344945 12 C 4.094839 3.022523 5.800244 2.419326 1.446604 13 C 4.035053 2.885062 4.878636 1.403316 2.487918 14 C 2.848238 2.997880 5.891203 2.440467 3.845628 15 C 3.718679 3.811905 5.633264 2.949672 5.044173 16 C 1.734155 4.212767 7.180132 2.946744 4.274548 17 C 1.718464 6.312721 9.542341 4.991403 5.931350 18 C 2.540032 6.323703 8.796562 4.085661 5.333459 19 C 8.192889 11.534224 12.250047 7.963470 9.106226 20 C 3.986614 7.605348 9.491297 4.753989 6.024914 21 C 4.705209 8.676801 10.828249 6.063595 6.993378 22 C 6.079426 9.900278 11.621310 6.945266 7.892282 23 C 6.761655 10.172910 11.210334 6.748312 7.941789 24 C 6.292601 9.281448 9.924707 5.601991 7.102807 25 C 4.975587 7.967883 8.994090 4.472906 6.095884 26 C 5.262909 2.374748 3.622075 2.357030 2.981266 27 C 6.428700 3.623309 2.346588 2.643860 3.599037 28 C 7.598567 4.076005 1.343634 4.028234 4.600632 29 C 7.839969 3.615092 2.350480 4.941571 5.075989 30 C 6.918796 2.342554 3.607337 4.793814 4.656321 31 C 5.594963 1.355357 4.064567 3.683342 3.646863 32 H 8.051911 6.904950 6.651139 4.770938 3.124341 33 H 6.774420 3.368050 4.859923 4.238424 2.133846 34 H 4.139522 4.783914 5.734643 0.973452 3.216815 35 H 2.846523 2.273833 6.228476 3.356637 4.118205 36 H 2.454833 7.222896 10.621070 6.054065 6.856526 37 H 4.433100 8.678355 11.348400 6.563541 7.238672 38 H 6.778874 10.754247 12.659953 7.962182 8.729977 39 H 7.115261 9.728495 9.772182 5.791052 7.435813 40 H 4.914250 7.362842 8.002630 3.636355 5.620009 41 H 6.572539 4.511693 2.587934 2.244660 3.715178 42 H 8.874266 4.501552 2.594506 5.984738 6.037920 43 H 7.356526 2.554684 4.505868 5.763236 5.390853 44 H 4.133843 2.331808 6.137836 3.359718 2.076119 45 H 3.536103 3.864913 6.737820 2.713837 2.043650 46 H 4.210900 4.653892 5.519012 2.609272 5.163161 47 H 3.469645 4.388386 6.610939 3.934997 5.954105 48 H 4.613208 3.479335 4.914842 3.342472 5.238888 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457751 6.418051 0.000000 9 N 9.114927 11.203629 7.625508 0.000000 10 C 1.319912 1.359458 5.741836 9.892584 0.000000 11 C 2.203863 1.320518 5.641915 11.270544 2.087285 12 C 2.435440 3.601308 3.344719 9.965422 3.472422 13 C 3.303316 4.372487 2.957972 9.973709 4.272767 14 C 4.627382 5.866901 2.475139 10.039018 5.723442 15 C 5.746379 6.874846 3.182918 10.375921 6.757517 16 C 4.744614 6.429263 1.302477 8.885841 6.003449 17 C 6.063137 8.060009 2.305036 7.760475 7.381465 18 C 5.260548 7.368944 1.379563 6.862789 6.565702 19 C 8.190608 10.336732 6.483227 1.159633 9.053915 20 C 5.623859 7.852355 2.463276 5.388116 6.850076 21 C 6.506179 8.760169 3.726221 4.831167 7.694577 22 C 7.214890 9.469883 4.871024 3.508432 8.295401 23 C 7.143211 9.353033 5.080211 2.595392 8.127028 24 C 6.346014 8.504689 4.247560 3.510263 7.326885 25 C 5.535531 7.715280 2.868343 4.833088 6.648060 26 C 4.006492 4.281166 4.423663 11.317576 4.601618 27 C 4.350218 4.329982 5.192400 11.495588 4.677934 28 C 5.415378 4.865887 6.543585 12.811366 5.495219 29 C 6.108846 5.333359 7.212173 13.893725 6.176460 30 C 5.870047 5.289899 6.683881 13.756071 6.118629 31 C 4.887208 4.783430 5.352534 12.532915 5.380494 32 H 2.098877 2.150926 6.372626 9.604414 1.080691 33 H 3.231962 2.147878 6.119668 12.209892 3.147001 34 H 3.242385 4.981883 1.940919 8.135469 4.357426 35 H 5.105779 6.107518 3.316845 10.932721 6.143376 36 H 6.933343 8.957773 3.347532 7.717303 8.240903 37 H 6.868961 9.080754 4.065236 5.634835 8.084244 38 H 8.032342 10.272236 5.828223 3.489499 9.083007 39 H 6.610654 8.651949 4.887955 3.492860 7.467617 40 H 5.150371 7.212399 2.524449 5.647101 6.232805 41 H 4.139061 4.397023 4.943533 10.696334 4.476699 42 H 7.045759 6.041374 8.287052 14.896902 6.985872 43 H 6.668352 5.972371 7.441541 14.664016 6.893665 44 H 3.259714 3.972873 4.039765 10.880215 4.124337 45 H 2.514029 4.193958 2.734313 9.117766 3.749461 46 H 5.639165 6.896837 3.003308 9.653035 6.632644 47 H 6.652413 7.873256 3.486024 10.573398 7.727718 48 H 6.077930 6.861590 4.185718 11.333334 6.940988 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341555 1.553608 0.000000 14 C 4.761319 2.550057 1.564036 0.000000 15 C 5.836560 3.921457 2.559731 1.535479 0.000000 16 C 5.440348 2.967215 2.521454 1.506358 2.487613 17 C 7.216861 4.772959 4.810979 3.917123 4.685157 18 C 6.660107 4.353710 4.258092 3.669360 4.360599 19 C 10.316078 8.894128 8.894577 8.911594 9.277921 20 C 7.360517 5.317576 5.263892 4.932122 5.495788 21 C 8.329506 6.337109 6.494175 6.138174 6.787872 22 C 9.198829 7.409535 7.556970 7.334832 7.902980 23 C 9.201039 7.604555 7.592221 7.529715 7.943141 24 C 8.332479 6.780507 6.574050 6.590293 6.879214 25 C 7.369320 5.594497 5.325805 5.230667 5.568240 26 C 3.217570 2.512077 1.526218 2.538032 3.004597 27 C 3.594282 3.566216 2.532647 3.629435 3.683470 28 C 4.229630 4.701109 3.806252 4.779587 4.687567 29 C 4.541540 5.062636 4.350423 5.133924 5.129466 30 C 4.243695 4.382532 3.848951 4.427856 4.662678 31 C 3.587093 3.107743 2.563068 3.125039 3.627838 32 H 3.130621 4.458668 5.201522 6.632128 7.611753 33 H 1.080525 2.857292 3.530616 4.814834 5.834455 34 H 4.346097 2.647221 1.924672 2.497883 3.087372 35 H 4.881446 2.752509 2.166796 1.092307 2.155051 36 H 8.141581 5.731095 5.870005 4.953883 5.685155 37 H 8.568744 6.484836 6.781993 6.303484 7.067952 38 H 10.027194 8.261944 8.513435 8.264613 8.883914 39 H 8.584770 7.244498 6.919468 7.065969 7.216404 40 H 6.835273 5.128255 4.622235 4.608498 4.788887 41 H 3.891040 3.804677 2.724044 3.871314 3.833891 42 H 5.365184 6.107084 5.433252 6.185838 6.097856 43 H 4.904037 5.065633 4.698146 5.102196 5.376010 44 H 2.740762 1.090565 2.189781 2.811707 4.229964 45 H 3.310526 1.090420 2.180628 2.759277 4.195812 46 H 6.011862 4.217494 2.779046 2.168627 1.091925 47 H 6.795796 4.716816 3.511159 2.172381 1.092464 48 H 5.800211 4.243000 2.824071 2.173744 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226538 1.365958 0.000000 19 C 7.735741 6.614321 5.703162 0.000000 20 C 3.596449 2.537602 1.474766 4.228485 0.000000 21 C 4.717100 3.035210 2.503637 3.719977 1.400000 22 C 5.973012 4.411914 3.775579 2.453710 2.420789 23 C 6.316863 5.203214 4.267412 1.435760 2.792726 24 C 5.537979 4.938902 3.764604 2.454504 2.420649 25 C 4.155223 3.756302 2.486661 3.721093 1.399562 26 C 3.866597 6.243131 5.750793 10.267283 6.753484 27 C 4.883223 7.243194 6.559684 10.510835 7.371007 28 C 6.139034 8.536725 7.913693 11.847710 8.752718 29 C 6.585583 8.990645 8.553611 12.890580 9.543808 30 C 5.873343 8.211407 7.955657 12.701688 9.082099 31 C 4.526565 6.845370 6.597941 11.457361 7.748644 32 H 6.796897 7.995188 7.091444 8.860874 7.165925 33 H 5.699439 7.612946 7.191132 11.224715 8.043348 34 H 2.465315 4.208080 3.188207 7.078579 3.782463 35 H 2.119887 4.265948 4.328682 9.791872 5.699084 36 H 3.490287 1.079727 2.208210 6.610726 2.939274 37 H 4.822888 2.753926 2.728918 4.585234 2.160665 38 H 6.860231 5.078125 4.649195 2.674213 3.403875 39 H 6.179576 5.875424 4.633397 2.675622 3.403750 40 H 3.776940 4.022119 2.685667 4.594861 2.150315 41 H 4.905696 7.147534 6.289740 9.754659 6.914175 42 H 7.650990 10.058573 9.631630 13.909786 10.615937 43 H 6.516157 8.768607 8.653585 13.591672 9.855006 44 H 3.360067 5.098151 4.953632 9.792539 6.061714 45 H 2.574948 3.925595 3.505194 8.033377 4.421370 46 H 2.772035 4.808916 4.204789 8.592120 5.104861 47 H 2.697993 4.502222 4.416597 9.465970 5.610565 48 H 3.440247 5.717159 5.413433 10.251459 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788219 2.425579 1.398890 0.000000 25 C 2.413706 2.788625 2.408000 1.386174 0.000000 26 C 8.008932 9.046832 9.004999 7.912176 6.708800 27 C 8.684994 9.588928 9.348342 8.143258 7.066460 28 C 10.068217 10.972505 10.709585 9.484602 8.431901 29 C 10.821540 11.825493 11.689690 10.520374 9.386272 30 C 10.294515 11.398750 11.425343 10.350092 9.126748 31 C 8.937420 10.065853 10.152130 9.127175 7.871691 32 H 7.919885 8.351887 8.078773 7.333210 6.846667 33 H 9.042448 9.998602 10.057697 9.169806 8.123765 34 H 5.100132 5.985501 5.825323 4.715991 3.535712 35 H 6.793229 8.061636 8.386866 7.535404 6.162835 36 H 2.942329 4.261381 5.271731 5.279893 4.280026 37 H 1.084509 2.133701 3.385939 3.872476 3.401230 38 H 2.147358 1.083906 2.156635 3.407110 3.872501 39 H 3.872197 3.407244 2.156105 1.083988 2.147860 40 H 3.394850 3.872182 3.391293 2.142976 1.083573 41 H 8.246943 9.035977 8.663402 7.405621 6.430592 42 H 11.899692 12.892584 12.728959 11.540103 10.427797 43 H 11.020163 12.176559 12.286720 11.258010 10.001989 44 H 6.998789 8.151587 8.473061 7.720517 6.495901 45 H 5.339573 6.428668 6.726389 6.025609 4.851404 46 H 6.463752 7.450414 7.320637 6.160183 4.928957 47 H 6.816366 7.973001 8.115207 7.141731 5.825911 48 H 7.845064 8.947114 8.939475 7.825717 6.543577 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385432 0.000000 29 C 2.824640 2.428640 1.385079 0.000000 30 C 2.442791 2.786061 2.381291 1.390391 0.000000 31 C 1.394797 2.379032 2.720965 2.393794 1.384209 32 H 5.574487 5.511335 6.296761 7.067123 7.117522 33 H 3.037114 3.513528 3.888546 3.882784 3.446214 34 H 3.197237 3.608354 4.992941 5.876643 5.635541 35 H 2.756847 4.038624 4.997267 5.053574 4.097525 36 H 7.296580 8.318237 9.606639 10.029974 9.206128 37 H 8.305444 9.122017 10.490550 11.129241 10.477943 38 H 10.017944 10.604739 11.989076 12.811813 12.339361 39 H 8.140786 8.187779 9.476540 10.605329 10.576466 40 H 5.904451 6.147500 7.491435 8.494944 8.326473 41 H 2.145592 1.081632 2.146358 3.402946 3.867588 42 H 3.907606 3.404258 2.147046 1.083163 2.162604 43 H 3.409818 3.868990 3.377979 2.162603 1.083432 44 H 2.747705 3.986263 4.920875 4.979275 4.051854 45 H 3.461143 4.469737 5.690347 6.120153 5.428713 46 H 3.332326 3.678972 4.773046 5.479239 5.251491 47 H 4.011562 4.744171 5.669389 5.993657 5.429995 48 H 2.669595 3.206077 3.958809 4.274818 3.880795 31 32 33 34 35 31 C 0.000000 32 H 6.419442 0.000000 33 H 2.988404 4.161542 0.000000 34 H 4.435693 4.992968 4.912368 0.000000 35 H 2.821878 7.126041 4.729998 3.499218 0.000000 36 H 7.842602 8.806727 8.543750 5.247729 5.211151 37 H 9.099053 8.376363 9.216727 5.630103 6.805288 38 H 10.992021 9.096576 10.831979 7.005975 8.928807 39 H 9.429576 7.383602 9.447025 5.001426 8.073499 40 H 7.129129 6.497560 7.548183 2.760976 5.623677 41 H 3.366818 5.165746 4.088572 3.167187 4.521383 42 H 3.386800 7.828421 4.644939 6.929806 6.061184 43 H 2.135333 7.911371 3.972675 6.557243 4.570005 44 H 2.816137 5.159376 2.707798 3.629703 2.568547 45 H 4.111725 4.597298 3.801694 2.534784 3.068143 46 H 4.260622 7.379430 6.166100 2.657962 3.061181 47 H 4.436044 8.580435 6.759981 3.902103 2.514662 48 H 3.080710 7.836391 5.637016 3.751651 2.474178 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727225 2.458534 0.000000 39 H 6.290398 4.956415 4.301626 0.000000 40 H 4.745895 4.297044 4.956065 2.473175 0.000000 41 H 8.223257 8.795576 10.074080 7.347599 5.466950 42 H 11.093978 12.212341 13.883342 11.584477 9.516845 43 H 9.714061 11.119680 13.085277 11.536959 9.243452 44 H 5.988521 7.000839 8.948007 8.245532 6.077300 45 H 4.831422 5.443074 7.240833 6.601195 4.560204 46 H 5.819982 6.901567 8.477881 6.381215 4.040698 47 H 5.394368 7.007798 8.907655 7.552450 5.154241 48 H 6.715039 8.126555 9.938020 8.087135 5.700723 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519668 0.000000 44 H 4.468578 5.976013 4.531982 0.000000 45 H 4.538887 7.175206 6.084290 1.772646 0.000000 46 H 3.518181 6.439723 6.086279 4.761947 4.406869 47 H 4.912608 6.913825 6.011009 4.912788 4.850461 48 H 3.563291 5.176628 4.579733 4.426501 4.754080 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774103 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322659 0.0729773 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5516611785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5092079419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000021 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3164 1763. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3066 812. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 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 -0.000000617 0.000000901 0.000001411 2 9 0.000000490 0.000001179 0.000000220 3 9 0.000002027 -0.000000517 -0.000001422 4 8 0.000001037 0.000003090 -0.000002396 5 7 0.000002050 -0.000001055 -0.000000992 6 7 0.000001215 0.000002228 0.000001053 7 7 0.000002225 0.000001734 0.000002467 8 7 0.000001273 -0.000001478 -0.000001833 9 7 0.000001940 -0.000003942 -0.000000783 10 6 0.000001920 -0.000004474 -0.000000624 11 6 -0.000001196 -0.000002283 -0.000002297 12 6 0.000001933 -0.000000236 0.000002364 13 6 -0.000000734 -0.000000877 0.000001697 14 6 -0.000001600 0.000001470 -0.000001758 15 6 -0.000002038 0.000001381 -0.000000952 16 6 -0.000001581 0.000003224 -0.000000011 17 6 0.000001327 -0.000000444 -0.000000797 18 6 -0.000001087 0.000000826 0.000004993 19 6 -0.000003849 0.000000949 -0.000003576 20 6 -0.000000918 0.000000415 -0.000001443 21 6 -0.000001152 0.000002089 -0.000000410 22 6 0.000000880 -0.000003251 0.000001886 23 6 0.000000874 -0.000003086 0.000000511 24 6 0.000001722 -0.000002407 -0.000001589 25 6 -0.000001081 -0.000002328 -0.000002523 26 6 -0.000000547 0.000000619 -0.000000793 27 6 -0.000000977 -0.000000146 0.000001128 28 6 -0.000000948 0.000000630 0.000001314 29 6 -0.000002381 0.000001246 0.000000318 30 6 -0.000001553 0.000001892 0.000001603 31 6 0.000000346 0.000001298 -0.000000509 32 1 0.000002104 -0.000002211 0.000000167 33 1 0.000000615 0.000000740 0.000001116 34 1 -0.000000056 -0.000002014 0.000001910 35 1 0.000000383 0.000000962 0.000000438 36 1 -0.000000008 0.000000380 0.000001344 37 1 0.000001188 -0.000001177 -0.000000376 38 1 -0.000000243 -0.000001473 -0.000000828 39 1 -0.000001208 -0.000001601 -0.000001633 40 1 -0.000000341 -0.000000460 -0.000000445 41 1 -0.000001049 -0.000000125 -0.000000780 42 1 -0.000000227 0.000001560 -0.000000331 43 1 0.000000504 0.000001935 0.000001396 44 1 0.000001513 -0.000000282 0.000001616 45 1 -0.000000066 0.000000955 -0.000001131 46 1 -0.000000329 -0.000000026 0.000000278 47 1 -0.000000420 0.000002435 0.000000496 48 1 -0.000001359 0.000001760 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003168 RMS 0.000000791 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= 4.83D-10 DEPred=-2.16D-11 R=-2.24D+01 Trust test=-2.24D+01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00075 0.00257 0.00363 0.00401 0.00649 Eigenvalues --- 0.00793 0.00907 0.01028 0.01410 0.01469 Eigenvalues --- 0.01578 0.01699 0.01737 0.01824 0.01908 Eigenvalues --- 0.01946 0.02023 0.02093 0.02118 0.02164 Eigenvalues --- 0.02173 0.02195 0.02226 0.02288 0.02371 Eigenvalues --- 0.02395 0.02471 0.02490 0.02637 0.03005 Eigenvalues --- 0.03029 0.03393 0.03757 0.04200 0.04434 Eigenvalues --- 0.04770 0.04934 0.05132 0.05252 0.05379 Eigenvalues --- 0.05446 0.05697 0.06035 0.06359 0.07033 Eigenvalues --- 0.07503 0.07992 0.08393 0.08609 0.11401 Eigenvalues --- 0.12271 0.13018 0.13383 0.13729 0.13861 Eigenvalues --- 0.14251 0.14499 0.14648 0.15102 0.15449 Eigenvalues --- 0.15546 0.15617 0.15771 0.16018 0.16245 Eigenvalues --- 0.17706 0.17984 0.18709 0.19515 0.19844 Eigenvalues --- 0.20665 0.20878 0.21626 0.21880 0.22088 Eigenvalues --- 0.22288 0.22823 0.22916 0.23521 0.24230 Eigenvalues --- 0.24305 0.24765 0.25567 0.25760 0.26622 Eigenvalues --- 0.27332 0.28444 0.29096 0.29698 0.30678 Eigenvalues --- 0.31019 0.32044 0.32346 0.32876 0.33684 Eigenvalues --- 0.34118 0.34247 0.34564 0.34602 0.34892 Eigenvalues --- 0.35218 0.35260 0.35358 0.35608 0.35748 Eigenvalues --- 0.35766 0.35987 0.36294 0.36354 0.36510 Eigenvalues --- 0.36991 0.37602 0.38095 0.38876 0.39962 Eigenvalues --- 0.40872 0.41524 0.42135 0.43896 0.44709 Eigenvalues --- 0.44927 0.45396 0.46059 0.47369 0.47691 Eigenvalues --- 0.47740 0.48362 0.49947 0.50017 0.50660 Eigenvalues --- 0.50843 0.52032 0.52441 0.54633 0.57366 Eigenvalues --- 0.61117 0.63688 1.27715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-3.12147671D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02867 0.58924 0.00962 0.36894 0.00353 Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06060 0.00000 -0.00001 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00000 0.00000 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 -0.00001 2.78690 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00980 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00001 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 -0.00001 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85838 0.00000 0.00001 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89779 0.00000 -0.00001 0.00000 -0.00001 1.89778 A21 1.91469 0.00000 -0.00001 0.00000 -0.00001 1.91468 A22 1.92934 0.00000 0.00001 0.00000 0.00001 1.92935 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92728 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00001 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 -0.00001 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00001 0.00000 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14462 A41 2.15394 0.00000 -0.00001 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24635 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00001 0.00000 0.00001 2.09472 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09377 0.00000 -0.00001 0.00000 -0.00001 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00001 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14079 0.00000 0.00002 0.00000 0.00002 3.14081 A85 3.14274 0.00000 0.00000 0.00000 -0.00001 3.14273 D1 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D2 3.12824 0.00000 -0.00001 -0.00001 -0.00001 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 -0.00001 0.00001 0.00000 -3.11210 D5 1.24438 0.00000 0.00002 0.00001 0.00003 1.24441 D6 -0.87054 0.00000 0.00002 0.00000 0.00002 -0.87052 D7 -2.97056 0.00000 0.00002 0.00001 0.00002 -2.97054 D8 0.00568 0.00000 -0.00001 0.00000 -0.00001 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14062 0.00000 0.00003 0.00000 0.00003 3.14065 D12 -3.07971 0.00000 -0.00002 0.00000 -0.00001 -3.07973 D13 0.06791 0.00000 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0.00000 -0.00001 -2.84834 D69 -0.01458 0.00000 -0.00001 0.00000 -0.00001 -0.01460 D70 3.13828 0.00000 0.00001 0.00001 0.00001 3.13829 D71 3.10361 0.00000 0.00000 -0.00001 -0.00001 3.10360 D72 -0.02671 0.00000 0.00002 -0.00001 0.00001 -0.02670 D73 2.83210 0.00000 0.00000 -0.00003 -0.00002 2.83208 D74 -0.30781 0.00000 0.00000 -0.00003 -0.00003 -0.30784 D75 -0.32128 0.00000 -0.00001 -0.00004 -0.00005 -0.32133 D76 2.82200 0.00000 -0.00002 -0.00004 -0.00005 2.82194 D77 3.13137 0.00000 -0.00001 0.00000 -0.00001 3.13136 D78 -0.02955 0.00000 0.00001 0.00000 0.00001 -0.02953 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11037 0.00000 0.00001 0.00000 0.00002 3.11039 D81 -3.13498 0.00000 -0.00001 0.00000 -0.00001 -3.13499 D82 0.00073 0.00000 0.00001 0.00000 0.00001 0.00074 D83 0.00827 0.00000 -0.00001 0.00000 -0.00002 0.00825 D84 -3.13921 0.00000 0.00001 0.00000 0.00001 -3.13920 D85 0.00725 0.00000 0.00002 0.00001 0.00002 0.00728 D86 3.13900 0.00000 0.00001 0.00000 0.00001 3.13902 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 -0.00001 0.00000 -0.00001 0.01648 D89 3.13895 0.00000 -0.00004 0.00000 -0.00004 3.13890 D90 0.00111 0.00000 -0.00002 0.00000 -0.00002 0.00109 D91 0.00717 0.00000 -0.00003 0.00000 -0.00003 0.00713 D92 -3.13067 0.00000 -0.00001 0.00000 -0.00001 -3.13068 D93 3.14067 0.00000 0.00003 -0.00001 0.00002 3.14069 D94 0.00182 0.00000 0.00002 0.00000 0.00002 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00001 3.13966 D97 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D98 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13576 D99 3.13877 0.00000 0.00002 0.00000 0.00002 3.13878 D100 0.00309 0.00000 0.00000 0.00000 -0.00001 0.00308 D101 -3.10867 0.00000 0.00002 0.00000 0.00002 -3.10865 D102 0.02606 0.00000 0.00001 0.00000 0.00002 0.02608 D103 0.00133 0.00000 0.00001 0.00000 0.00001 0.00134 D104 3.13606 0.00000 0.00001 0.00000 0.00001 3.13606 D105 -0.02358 0.00000 -0.00002 0.00000 -0.00002 -0.02360 D106 3.10730 0.00000 -0.00001 0.00000 -0.00002 3.10729 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00189 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00514 D112 -3.13457 0.00000 -0.00001 0.00000 0.00000 -3.13458 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00107 0.00000 0.00001 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14122 D119 -3.14010 0.00000 0.00001 0.00000 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00001 0.00096 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.665974D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991771 7.925932 6.672876 2 9 0 -2.016727 10.808389 2.836415 3 9 0 2.401840 9.484242 -0.008815 4 8 0 1.073544 8.395189 4.459991 5 7 0 1.118791 11.162731 5.088456 6 7 0 2.141116 10.899708 5.933426 7 7 0 2.716627 12.529620 4.474717 8 7 0 -0.509364 7.358217 6.484856 9 7 0 3.786691 4.284860 11.984544 10 6 0 3.070455 11.743888 5.526173 11 6 0 1.482715 12.129597 4.227291 12 6 0 -0.105883 10.394603 5.141457 13 6 0 -0.065427 9.168569 4.188094 14 6 0 -1.363912 8.315544 4.368355 15 6 0 -1.368316 7.099401 3.430983 16 6 0 -1.496649 7.856808 5.797014 17 6 0 -2.208050 7.236918 8.038221 18 6 0 -0.889389 7.009065 7.764261 19 6 0 2.996932 4.748060 11.272872 20 6 0 0.111147 6.432786 8.681733 21 6 0 -0.107135 6.404076 10.064313 22 6 0 0.833398 5.849654 10.917475 23 6 0 2.017888 5.320617 10.392504 24 6 0 2.251793 5.352510 9.013675 25 6 0 1.302017 5.905732 8.169074 26 6 0 0.056819 9.654381 2.746430 27 6 0 1.182315 9.332429 1.990233 28 6 0 1.304654 9.809480 0.695290 29 6 0 0.340841 10.608761 0.103120 30 6 0 -0.787639 10.936448 0.846317 31 6 0 -0.908121 10.458271 2.139709 32 1 0 4.035968 11.799255 6.008474 33 1 0 0.825740 12.505552 3.456204 34 1 0 0.919307 7.960273 5.317122 35 1 0 -2.220494 8.950651 4.131629 36 1 0 -2.756243 7.023387 8.943594 37 1 0 -1.010027 6.833163 10.484822 38 1 0 0.659269 5.832763 11.987169 39 1 0 3.170994 4.943588 8.610092 40 1 0 1.477322 5.927289 7.099994 41 1 0 1.958703 8.715592 2.422275 42 1 0 0.471870 10.964777 -0.911438 43 1 0 -1.573575 11.558402 0.434855 44 1 0 -0.944857 11.045787 4.893642 45 1 0 -0.215962 10.058808 6.173027 46 1 0 -0.485709 6.482560 3.612135 47 1 0 -2.261911 6.493577 3.598131 48 1 0 -1.360957 7.421098 2.387168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896703 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652294 4.243738 4.787550 0.000000 5 N 5.466624 3.876690 5.517764 2.838363 0.000000 6 N 5.978015 5.185314 6.114062 3.095697 1.352148 7 N 7.655824 5.296349 5.429133 4.448984 2.190465 8 N 2.553428 5.242801 7.427170 2.771459 4.367511 9 N 9.349801 12.646121 13.145039 8.993046 10.098457 10 C 7.255501 5.830041 6.015741 4.042052 2.082866 11 C 6.608533 3.990767 5.078118 3.763957 1.344944 12 C 4.094866 3.022543 5.800236 2.419318 1.446602 13 C 4.035068 2.885069 4.878637 1.403316 2.487912 14 C 2.848252 2.997880 5.891210 2.440477 3.845625 15 C 3.718686 3.811895 5.633272 2.949679 5.044162 16 C 1.734157 4.212774 7.180140 2.946757 4.274542 17 C 1.718466 6.312749 9.542344 4.991410 5.931357 18 C 2.540034 6.323719 8.796556 4.085664 5.333447 19 C 8.192887 11.534218 12.249980 7.963437 9.106175 20 C 3.986614 7.605360 9.491274 4.753982 6.024896 21 C 4.705211 8.676810 10.828217 6.063577 6.993343 22 C 6.079430 9.900293 11.621276 6.945252 7.892256 23 C 6.761655 10.172918 11.210292 6.748296 7.941763 24 C 6.292599 9.281456 9.924668 5.601982 7.102796 25 C 4.975583 7.967896 8.994066 4.472907 6.095886 26 C 5.262928 2.374747 3.622078 2.357029 2.981273 27 C 6.428714 3.623307 2.346590 2.643851 3.599031 28 C 7.598589 4.076004 1.343638 4.028225 4.600624 29 C 7.839998 3.615091 2.350487 4.941566 5.075989 30 C 6.918829 2.342551 3.607344 4.793812 4.656332 31 C 5.594992 1.355356 4.064570 3.683342 3.646881 32 H 8.051905 6.904991 6.651123 4.770893 3.124343 33 H 6.774459 3.368104 4.859914 4.238406 2.133845 34 H 4.139538 4.783928 5.734631 0.973455 3.216802 35 H 2.846550 2.273828 6.228481 3.356642 4.118209 36 H 2.454836 7.222933 10.621076 6.054074 6.856541 37 H 4.433101 8.678364 11.348369 6.563519 7.238632 38 H 6.778876 10.754260 12.659916 7.962164 8.729946 39 H 7.115255 9.728499 9.772139 5.791044 7.435806 40 H 4.914244 7.362855 8.002613 3.636370 5.620026 41 H 6.572546 4.511691 2.587932 2.244650 3.715167 42 H 8.874300 4.501553 2.594513 5.984734 6.037916 43 H 7.356563 2.554681 4.505875 5.763235 5.390862 44 H 4.133887 2.331834 6.137825 3.359712 2.076119 45 H 3.536117 3.864920 6.737818 2.713844 2.043650 46 H 4.210915 4.653876 5.518996 2.609268 5.163134 47 H 3.469638 4.388386 6.610954 3.934996 5.954093 48 H 4.613209 3.479310 4.914869 3.342490 5.238886 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457722 6.418028 0.000000 9 N 9.114833 11.203509 7.625495 0.000000 10 C 1.319911 1.359459 5.741801 9.892454 0.000000 11 C 2.203863 1.320521 5.641901 11.270456 2.087291 12 C 2.435437 3.601305 3.344721 9.965387 3.472420 13 C 3.303310 4.372487 2.957967 9.973668 4.272760 14 C 4.627372 5.866902 2.475137 10.038997 5.723433 15 C 5.746362 6.874840 3.182912 10.375893 6.757498 16 C 4.744595 6.429256 1.302479 8.885833 6.003431 17 C 6.063122 8.060006 2.305036 7.760479 7.381448 18 C 5.260516 7.368919 1.379566 6.862785 6.565664 19 C 8.190536 10.336641 6.483219 1.159634 9.053814 20 C 5.623821 7.852317 2.463275 5.388114 6.850026 21 C 6.506118 8.760108 3.726216 4.831175 7.694504 22 C 7.214840 9.469827 4.871024 3.508442 8.295333 23 C 7.143167 9.352976 5.080209 2.595390 8.126961 24 C 6.345990 8.504652 4.247560 3.510250 7.326840 25 C 5.535523 7.715263 2.868345 4.833078 6.648035 26 C 4.006504 4.281186 4.423659 11.317529 4.601632 27 C 4.350222 4.329989 5.192391 11.495520 4.677935 28 C 5.415379 4.865891 6.543579 12.811292 5.495218 29 C 6.108855 5.333378 7.212173 13.893662 6.176472 30 C 5.870063 5.289931 6.683884 13.756025 6.118652 31 C 4.887228 4.783465 5.352536 12.532879 5.380522 32 H 2.098875 2.150931 6.372582 9.604254 1.080692 33 H 3.231962 2.147883 6.119665 12.209816 3.147007 34 H 3.242364 4.981860 1.940921 8.135421 4.357394 35 H 5.105776 6.107528 3.316849 10.932710 6.143376 36 H 6.933333 8.957777 3.347532 7.717312 8.240892 37 H 6.868894 9.080690 4.065227 5.634849 8.084166 38 H 8.032286 10.272173 5.828221 3.489524 9.082933 39 H 6.610640 8.651916 4.887954 3.492840 7.467580 40 H 5.150385 7.212401 2.524454 5.647087 6.232801 41 H 4.139061 4.397020 4.943520 10.696258 4.476691 42 H 7.045764 6.041386 8.287054 14.896835 6.985879 43 H 6.668365 5.972402 7.441547 14.663976 6.893689 44 H 3.259712 3.972873 4.039776 10.880192 4.124339 45 H 2.514029 4.193953 2.734322 9.117755 3.749460 46 H 5.639131 6.896806 3.003309 9.653006 6.632603 47 H 6.652387 7.873250 3.486002 10.573360 7.727693 48 H 6.077926 6.861599 4.185715 11.333310 6.940985 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341551 1.553608 0.000000 14 C 4.761321 2.550060 1.564036 0.000000 15 C 5.836553 3.921456 2.559725 1.535478 0.000000 16 C 5.440346 2.967219 2.521455 1.506361 2.487617 17 C 7.216872 4.772978 4.810986 3.917131 4.685158 18 C 6.660096 4.353717 4.258091 3.669364 4.360600 19 C 10.316014 8.894108 8.894550 8.911580 9.277900 20 C 7.360496 5.317579 5.263884 4.932120 5.495778 21 C 8.329468 6.337099 6.494159 6.138170 6.787866 22 C 9.198796 7.409534 7.556960 7.334831 7.902973 23 C 9.201004 7.604554 7.592209 7.529710 7.943125 24 C 8.332458 6.780517 6.574043 6.590287 6.879191 25 C 7.369315 5.594516 5.325806 5.230663 5.568217 26 C 3.217580 2.512081 1.526222 2.538031 3.004588 27 C 3.594275 3.566213 2.532647 3.629433 3.683462 28 C 4.229619 4.701104 3.806254 4.779591 4.687570 29 C 4.541542 5.062634 4.350428 5.133932 5.129474 30 C 4.243713 4.382535 3.848956 4.427864 4.662683 31 C 3.587119 3.107753 2.563074 3.125042 3.627834 32 H 3.130629 4.458665 5.201512 6.632113 7.611726 33 H 1.080525 2.857290 3.530623 4.814848 5.834466 34 H 4.346081 2.647231 1.924677 2.497892 3.087369 35 H 4.881456 2.752513 2.166793 1.092306 2.155050 36 H 8.141601 5.731121 5.870015 4.953894 5.685156 37 H 8.568703 6.484819 6.781974 6.303480 7.067949 38 H 10.027157 8.261938 8.513422 8.264611 8.883907 39 H 8.584751 7.244510 6.919462 7.065960 7.216374 40 H 6.835282 5.128284 4.622243 4.608495 4.788857 41 H 3.891025 3.804674 2.724042 3.871309 3.833878 42 H 5.365180 6.107081 5.433257 6.185851 6.097871 43 H 4.904054 5.065634 4.698151 5.102206 5.376021 44 H 2.740762 1.090564 2.189782 2.811718 4.229971 45 H 3.310522 1.090418 2.180630 2.759275 4.195810 46 H 6.011833 4.217484 2.779030 2.168627 1.091927 47 H 6.795792 4.716812 3.511151 2.172375 1.092462 48 H 5.800214 4.243000 2.824073 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365956 0.000000 19 C 7.735735 6.614319 5.703156 0.000000 20 C 3.596449 2.537599 1.474763 4.228482 0.000000 21 C 4.717098 3.035212 2.503632 3.719978 1.399999 22 C 5.973014 4.411916 3.775578 2.453711 2.420791 23 C 6.316863 5.203211 4.267409 1.435756 2.792726 24 C 5.537980 4.938896 3.764603 2.454499 2.420650 25 C 4.155225 3.756294 2.486660 3.721089 1.399563 26 C 3.866600 6.243141 5.750794 10.267252 6.753477 27 C 4.883225 7.243196 6.559678 10.510787 7.370990 28 C 6.139040 8.536732 7.913690 11.847658 8.752702 29 C 6.585594 8.990662 8.553617 12.890539 9.543801 30 C 5.873354 8.211429 7.955667 12.701660 9.082100 31 C 4.526572 6.845391 6.597951 11.457339 7.748646 32 H 6.796871 7.995158 7.091392 8.860746 7.165858 33 H 5.699448 7.612967 7.191133 11.224663 8.043338 34 H 2.465328 4.208086 3.188208 7.078545 3.782453 35 H 2.119894 4.265969 4.328696 9.791867 5.699091 36 H 3.490291 1.079728 2.208207 6.610725 2.939270 37 H 4.822882 2.753931 2.728910 4.585237 2.160662 38 H 6.860230 5.078126 4.649192 2.674223 3.403876 39 H 6.179575 5.875416 4.633394 2.675617 3.403749 40 H 3.776943 4.022109 2.685668 4.594856 2.150316 41 H 4.905694 7.147528 6.289728 9.754604 6.914151 42 H 7.651005 10.058594 9.631638 13.909742 10.615932 43 H 6.516170 8.768635 8.653599 13.591648 9.855010 44 H 3.360081 5.098188 4.953650 9.792529 6.061729 45 H 2.574947 3.925612 3.505205 8.033377 4.421385 46 H 2.772048 4.808924 4.204797 8.592099 5.104855 47 H 2.697983 4.502205 4.416580 9.465934 5.610536 48 H 3.440248 5.717157 5.413435 10.251442 6.539526 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386174 0.000000 26 C 8.008918 9.046822 9.004985 7.912166 6.708797 27 C 8.684969 9.588905 9.348314 8.143234 7.066446 28 C 10.068193 10.972482 10.709555 9.484576 8.431886 29 C 10.821526 11.825480 11.689670 10.520356 9.386265 30 C 10.294510 11.398748 11.425333 10.350084 9.126749 31 C 8.937417 10.065853 10.152125 9.127171 7.871694 32 H 7.919791 8.351796 8.078683 7.333146 6.846627 33 H 9.042421 9.998580 10.057673 9.169794 8.123769 34 H 5.100113 5.985486 5.825305 4.715978 3.535709 35 H 6.793237 8.061646 8.386870 7.535406 6.162838 36 H 2.942334 4.261382 5.271726 5.279883 4.280013 37 H 1.084508 2.133704 3.385939 3.872477 3.401229 38 H 2.147359 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394851 3.872186 3.391295 2.142977 1.083572 41 H 8.246911 9.035947 8.663367 7.405591 6.430572 42 H 11.899679 12.892570 12.728937 11.540084 10.427790 43 H 11.020163 12.176561 12.286715 11.258005 10.001993 44 H 6.998792 8.151598 8.473070 7.720534 6.495927 45 H 5.339571 6.428679 6.726406 6.025640 4.851444 46 H 6.463751 7.450410 7.320623 6.160159 4.928934 47 H 6.816346 7.972977 8.115172 7.141686 5.825862 48 H 7.845059 8.947109 8.939464 7.825702 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381293 1.390391 0.000000 31 C 1.394796 2.379030 2.720965 2.393794 1.384208 32 H 5.574499 5.511336 6.296761 7.067139 7.117548 33 H 3.037136 3.513535 3.888548 3.882797 3.446243 34 H 3.197240 3.608347 4.992934 5.876643 5.635546 35 H 2.756840 4.038619 4.997268 5.053579 4.097529 36 H 7.296594 8.318241 9.606650 10.029996 9.206158 37 H 8.305428 9.121991 10.490526 11.129228 10.477938 38 H 10.017932 10.604714 11.989050 12.811798 12.339357 39 H 8.140774 8.187753 9.476509 10.605307 10.576453 40 H 5.904453 6.147493 7.491426 8.494941 8.326476 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747705 3.986256 4.920865 4.979268 4.051853 45 H 3.461147 4.469739 5.690346 6.120151 5.428711 46 H 3.332301 3.678943 4.773026 5.479225 5.251479 47 H 4.011557 4.744166 5.669399 5.993677 5.430015 48 H 2.669590 3.206084 3.958826 4.274832 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419470 0.000000 33 H 2.988443 4.161550 0.000000 34 H 4.435700 4.992927 4.912365 0.000000 35 H 2.821877 7.126038 4.730018 3.499228 0.000000 36 H 7.842629 8.806700 8.543781 5.247736 5.211178 37 H 9.099050 8.376265 9.216697 5.630083 6.805295 38 H 10.992020 9.096478 10.831952 7.005958 8.928817 39 H 9.429569 7.383547 9.447015 5.001414 8.073496 40 H 7.129135 6.497543 7.548200 2.760985 5.623678 41 H 3.366816 5.165737 4.088571 3.167174 4.521375 42 H 3.386802 7.828432 4.644945 6.929806 6.061193 43 H 2.135333 7.911398 3.972702 6.557250 4.570013 44 H 2.816145 5.159378 2.707796 3.629716 2.568562 45 H 4.111728 4.597297 3.801687 2.534809 3.068137 46 H 4.260604 7.379380 6.166089 2.657948 3.061181 47 H 4.436051 8.580400 6.759999 3.902087 2.514666 48 H 3.080701 7.836384 5.637034 3.751659 2.474162 36 37 38 39 40 36 H 0.000000 37 H 2.336845 0.000000 38 H 4.727226 2.458535 0.000000 39 H 6.290384 4.956415 4.301632 0.000000 40 H 4.745879 4.297042 4.956069 2.473174 0.000000 41 H 8.223252 8.795542 10.074047 7.347568 5.466939 42 H 11.094004 12.212330 13.883327 11.584452 9.516842 43 H 9.714098 11.119681 13.085278 11.536950 9.243457 44 H 5.988567 7.000838 8.948014 8.245548 6.077332 45 H 4.831444 5.443060 7.240838 6.601230 4.560256 46 H 5.819989 6.901569 8.477877 6.381183 4.040666 47 H 5.394352 7.007785 8.907633 7.552396 5.154182 48 H 6.715037 8.126550 9.938015 8.087115 5.700704 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468571 5.976005 4.531980 0.000000 45 H 4.538892 7.175203 6.084284 1.772636 0.000000 46 H 3.518145 6.439716 6.086274 4.761945 4.406868 47 H 4.912593 6.913856 6.011038 4.912799 4.850451 48 H 3.563297 5.176651 4.579740 4.426502 4.754078 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322642 0.0729778 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5515939133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5091406891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000039 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 0.000001280 0.000001053 2 9 0.000000320 0.000001608 0.000000934 3 9 -0.000001043 0.000000364 -0.000000117 4 8 -0.000000541 -0.000000270 -0.000000109 5 7 0.000001677 -0.000000596 0.000000631 6 7 0.000000654 -0.000001218 0.000000693 7 7 0.000001930 -0.000000161 -0.000000506 8 7 -0.000000168 0.000000631 -0.000000676 9 7 -0.000000580 -0.000002727 -0.000002043 10 6 0.000000414 -0.000001279 -0.000000714 11 6 0.000002022 0.000000324 0.000001011 12 6 0.000000766 -0.000000527 0.000000957 13 6 -0.000000251 0.000000146 0.000000572 14 6 -0.000000520 0.000001554 0.000001065 15 6 -0.000001349 0.000001105 0.000000078 16 6 -0.000000084 0.000000639 -0.000000397 17 6 -0.000000779 0.000000348 0.000000357 18 6 -0.000000538 -0.000000207 0.000000043 19 6 -0.000000241 -0.000002012 -0.000001093 20 6 0.000000019 -0.000000388 -0.000000618 21 6 0.000000295 -0.000001478 0.000000792 22 6 0.000000046 -0.000001079 -0.000000691 23 6 -0.000000084 -0.000001776 -0.000001368 24 6 -0.000000708 -0.000002042 -0.000000756 25 6 0.000000136 -0.000000688 -0.000001037 26 6 0.000000128 0.000000758 0.000000587 27 6 -0.000000431 0.000000258 0.000000063 28 6 -0.000000534 0.000000625 -0.000000442 29 6 -0.000000406 0.000000947 0.000000606 30 6 -0.000000106 0.000001348 0.000000963 31 6 -0.000000073 0.000001472 0.000000068 32 1 0.000001400 -0.000001606 -0.000000350 33 1 0.000001242 0.000000292 0.000000591 34 1 -0.000000288 -0.000000014 -0.000000494 35 1 0.000000095 0.000001024 0.000000870 36 1 0.000000256 0.000000852 0.000000513 37 1 0.000000639 -0.000000375 0.000000214 38 1 0.000000374 -0.000001376 -0.000000653 39 1 -0.000000532 -0.000001747 -0.000001529 40 1 -0.000000599 -0.000000849 -0.000000827 41 1 -0.000000760 -0.000000039 -0.000000434 42 1 -0.000000562 0.000001157 0.000000425 43 1 0.000000055 0.000001799 0.000001099 44 1 0.000000924 0.000000675 0.000000645 45 1 0.000000612 -0.000000040 0.000000024 46 1 -0.000001207 0.000000555 -0.000000140 47 1 -0.000001197 0.000001487 0.000000003 48 1 -0.000001216 0.000001242 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002727 RMS 0.000000906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001053 RMS 0.000000245 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= -5.18D-10 DEPred=-4.67D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00214 0.00394 0.00421 0.00586 0.00742 Eigenvalues --- 0.00867 0.00984 0.01201 0.01459 0.01474 Eigenvalues --- 0.01700 0.01772 0.01856 0.01913 0.01944 Eigenvalues --- 0.01966 0.02034 0.02095 0.02161 0.02186 Eigenvalues --- 0.02204 0.02237 0.02288 0.02318 0.02382 Eigenvalues --- 0.02443 0.02480 0.02679 0.02915 0.03053 Eigenvalues --- 0.03109 0.03561 0.03957 0.04345 0.04488 Eigenvalues --- 0.04927 0.05138 0.05319 0.05335 0.05462 Eigenvalues --- 0.05525 0.05995 0.06201 0.06628 0.07049 Eigenvalues --- 0.07732 0.08115 0.08436 0.08873 0.11531 Eigenvalues --- 0.12273 0.12951 0.13656 0.13718 0.14052 Eigenvalues --- 0.14435 0.14641 0.14690 0.15299 0.15466 Eigenvalues --- 0.15589 0.15751 0.15805 0.15985 0.16349 Eigenvalues --- 0.17805 0.18340 0.18783 0.19665 0.20796 Eigenvalues --- 0.21063 0.21352 0.21758 0.21961 0.22264 Eigenvalues --- 0.22376 0.22875 0.23067 0.23644 0.24393 Eigenvalues --- 0.24740 0.25151 0.25521 0.26113 0.27356 Eigenvalues --- 0.27806 0.29088 0.29104 0.29826 0.30605 Eigenvalues --- 0.31140 0.32001 0.32253 0.33448 0.34023 Eigenvalues --- 0.34232 0.34278 0.34559 0.34654 0.35055 Eigenvalues --- 0.35259 0.35320 0.35535 0.35611 0.35734 Eigenvalues --- 0.35845 0.35911 0.36273 0.36656 0.36774 Eigenvalues --- 0.36866 0.37808 0.38264 0.39149 0.40249 Eigenvalues --- 0.41146 0.42118 0.43416 0.44238 0.44861 Eigenvalues --- 0.45297 0.45929 0.46568 0.47669 0.47942 Eigenvalues --- 0.48460 0.48869 0.49628 0.50440 0.50624 Eigenvalues --- 0.51718 0.52176 0.53970 0.55084 0.58924 Eigenvalues --- 0.61481 0.64327 1.27314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-2.90335745D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23122 0.02623 0.35502 0.00544 0.38208 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64561 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.628607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925958 6.672883 2 9 0 -2.016732 10.808381 2.836414 3 9 0 2.401842 9.484264 -0.008820 4 8 0 1.073547 8.395182 4.459981 5 7 0 1.118796 11.162728 5.088452 6 7 0 2.141127 10.899704 5.933414 7 7 0 2.716623 12.529630 4.474714 8 7 0 -0.509361 7.358211 6.484855 9 7 0 3.786678 4.284843 11.984553 10 6 0 3.070459 11.743891 5.526161 11 6 0 1.482711 12.129605 4.227294 12 6 0 -0.105876 10.394596 5.141454 13 6 0 -0.065423 9.168564 4.188090 14 6 0 -1.363908 8.315541 4.368355 15 6 0 -1.368314 7.099396 3.430985 16 6 0 -1.496642 7.856809 5.797014 17 6 0 -2.208044 7.236937 8.038227 18 6 0 -0.889387 7.009068 7.764264 19 6 0 2.996922 4.748049 11.272882 20 6 0 0.111147 6.432785 8.681738 21 6 0 -0.107145 6.404058 10.064317 22 6 0 0.833386 5.849636 10.917480 23 6 0 2.017881 5.320608 10.392512 24 6 0 2.251796 5.352515 9.013684 25 6 0 1.302025 5.905743 8.169082 26 6 0 0.056819 9.654382 2.746426 27 6 0 1.182317 9.332437 1.990228 28 6 0 1.304652 9.809491 0.695285 29 6 0 0.340832 10.608764 0.103115 30 6 0 -0.787649 10.936444 0.846314 31 6 0 -0.908125 10.458267 2.139706 32 1 0 4.035974 11.799259 6.008457 33 1 0 0.825730 12.505564 3.456213 34 1 0 0.919313 7.960268 5.317113 35 1 0 -2.220491 8.950646 4.131629 36 1 0 -2.756237 7.023425 8.943605 37 1 0 -1.010039 6.833139 10.484827 38 1 0 0.659251 5.832735 11.987172 39 1 0 3.171004 4.943603 8.610104 40 1 0 1.477340 5.927312 7.100004 41 1 0 1.958709 8.715604 2.422267 42 1 0 0.471856 10.964779 -0.911444 43 1 0 -1.573590 11.558392 0.434853 44 1 0 -0.944851 11.045779 4.893640 45 1 0 -0.215956 10.058800 6.173023 46 1 0 -0.485715 6.482545 3.612148 47 1 0 -2.261917 6.493581 3.598123 48 1 0 -1.360939 7.421090 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896686 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466605 3.876696 5.517756 2.838369 0.000000 6 N 5.978001 5.185320 6.114049 3.095701 1.352148 7 N 7.655806 5.296355 5.429127 4.448998 2.190467 8 N 2.553428 5.242802 7.427181 2.771465 4.367516 9 N 9.349800 12.646129 13.145065 8.993061 10.098471 10 C 7.255485 5.830046 6.015728 4.042060 2.082865 11 C 6.608512 3.990775 5.078119 3.763970 1.344945 12 C 4.094846 3.022548 5.800231 2.419318 1.446603 13 C 4.035060 2.885071 4.878638 1.403317 2.487914 14 C 2.848250 2.997878 5.891217 2.440476 3.845625 15 C 3.718694 3.811894 5.633287 2.949674 5.044164 16 C 1.734157 4.212769 7.180146 2.946757 4.274539 17 C 1.718465 6.312739 9.542352 4.991414 5.931347 18 C 2.540033 6.323717 8.796568 4.085670 5.333448 19 C 8.192887 11.534225 12.250006 7.963452 9.106187 20 C 3.986614 7.605361 9.491290 4.753992 6.024900 21 C 4.705210 8.676818 10.828239 6.063595 6.993361 22 C 6.079428 9.900301 11.621299 6.945270 7.892273 23 C 6.761655 10.172924 11.210315 6.748310 7.941774 24 C 6.292602 9.281459 9.924689 5.601992 7.102797 25 C 4.975586 7.967896 8.994081 4.472912 6.095880 26 C 5.262921 2.374748 3.622078 2.357030 2.981273 27 C 6.428713 3.623307 2.346590 2.643853 3.599027 28 C 7.598587 4.076004 1.343637 4.028228 4.600621 29 C 7.839991 3.615090 2.350487 4.941568 5.075991 30 C 6.918817 2.342551 3.607344 4.793814 4.656337 31 C 5.594981 1.355356 4.064570 3.683344 3.646886 32 H 8.051891 6.904995 6.651106 4.770901 3.124341 33 H 6.774435 3.368111 4.859922 4.238420 2.133846 34 H 4.139538 4.783930 5.734633 0.973455 3.216805 35 H 2.846543 2.273825 6.228485 3.356641 4.118210 36 H 2.454835 7.222918 10.621083 6.054076 6.856524 37 H 4.433101 8.678375 11.348392 6.563541 7.238657 38 H 6.778873 10.754270 12.659941 7.962184 8.729969 39 H 7.115259 9.728501 9.772157 5.791049 7.435799 40 H 4.914251 7.362851 8.002624 3.636365 5.620008 41 H 6.572550 4.511692 2.587931 2.244652 3.715160 42 H 8.874293 4.501552 2.594514 5.984736 6.037919 43 H 7.356548 2.554679 4.505875 5.763236 5.390869 44 H 4.133863 2.331838 6.137817 3.359711 2.076119 45 H 3.536093 3.864923 6.737814 2.713845 2.043653 46 H 4.210914 4.653883 5.519031 2.609271 5.163143 47 H 3.469658 4.388373 6.610965 3.934997 5.954094 48 H 4.613221 3.479314 4.914872 3.342473 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418039 0.000000 9 N 9.114850 11.203536 7.625498 0.000000 10 C 1.319911 1.359459 5.741811 9.892481 0.000000 11 C 2.203864 1.320521 5.641909 11.270475 2.087289 12 C 2.435438 3.601307 3.344722 9.965393 3.472420 13 C 3.303311 4.372493 2.957971 9.973678 4.272762 14 C 4.627372 5.866906 2.475138 10.039001 5.723434 15 C 5.746361 6.874847 3.182909 10.375894 6.757500 16 C 4.744594 6.429257 1.302479 8.885834 6.003431 17 C 6.063117 8.059998 2.305037 7.760480 7.381443 18 C 5.260520 7.368925 1.379567 6.862785 6.565670 19 C 8.190552 10.336666 6.483221 1.159634 9.053839 20 C 5.623830 7.852329 2.463277 5.388114 6.850039 21 C 6.506144 8.760135 3.726222 4.831174 7.694533 22 C 7.214865 9.469854 4.871029 3.508441 8.295363 23 C 7.143182 9.352998 5.080212 2.595390 8.126983 24 C 6.345992 8.504664 4.247562 3.510249 7.326849 25 C 5.535517 7.715266 2.868344 4.833077 6.648035 26 C 4.006502 4.281190 4.423665 11.317543 4.601630 27 C 4.350214 4.329989 5.192400 11.495540 4.677928 28 C 5.415372 4.865892 6.543588 12.811314 5.495211 29 C 6.108854 5.333384 7.212180 13.893682 6.176471 30 C 5.870065 5.289939 6.683887 13.756040 6.118655 31 C 4.887231 4.783472 5.352540 12.532891 5.380524 32 H 2.098875 2.150930 6.372592 9.604286 1.080692 33 H 3.231962 2.147882 6.119672 12.209834 3.147005 34 H 3.242366 4.981871 1.940929 8.135434 4.357400 35 H 5.105777 6.107530 3.316849 10.932713 6.143377 36 H 6.933322 8.957761 3.347534 7.717314 8.240880 37 H 6.868927 9.080720 4.065237 5.634846 8.084201 38 H 8.032317 10.272206 5.828226 3.489524 9.082970 39 H 6.610632 8.651920 4.887954 3.492839 7.467578 40 H 5.150362 7.212391 2.524452 5.647085 6.232784 41 H 4.139049 4.397018 4.943532 10.696281 4.476680 42 H 7.045764 6.041393 8.287060 14.896856 6.985879 43 H 6.668371 5.972412 7.441548 14.663988 6.893694 44 H 3.259713 3.972871 4.039775 10.880196 4.124337 45 H 2.514035 4.193957 2.734320 9.117759 3.749465 46 H 5.639137 6.896827 3.003297 9.652999 6.632614 47 H 6.652391 7.873256 3.486010 10.573374 7.727698 48 H 6.077917 6.861599 4.185711 11.333304 6.940977 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341559 1.553607 0.000000 14 C 4.761325 2.550057 1.564035 0.000000 15 C 5.836562 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967213 2.521454 1.506361 2.487618 17 C 7.216861 4.772967 4.810984 3.917131 4.685162 18 C 6.660098 4.353713 4.258094 3.669365 4.360601 19 C 10.316031 8.894113 8.894560 8.911584 9.277902 20 C 7.360503 5.317580 5.263890 4.932122 5.495779 21 C 8.329487 6.337111 6.494173 6.138176 6.787867 22 C 9.198816 7.409544 7.556973 7.334836 7.902973 23 C 9.201019 7.604558 7.592218 7.529714 7.943127 24 C 8.332465 6.780514 6.574048 6.590291 6.879195 25 C 7.369315 5.594508 5.325807 5.230665 5.568221 26 C 3.217587 2.512080 1.526222 2.538033 3.004593 27 C 3.594279 3.566210 2.532648 3.629439 3.683473 28 C 4.229624 4.701102 3.806255 4.779596 4.687581 29 C 4.541551 5.062635 4.350429 5.133934 5.129480 30 C 4.243724 4.382538 3.848957 4.427863 4.662685 31 C 3.587128 3.107756 2.563075 3.125042 3.627836 32 H 3.130626 4.458665 5.201514 6.632114 7.611728 33 H 1.080525 2.857291 3.530632 4.814852 5.834477 34 H 4.346090 2.647230 1.924677 2.497891 3.087365 35 H 4.881458 2.752514 2.166793 1.092306 2.155049 36 H 8.141581 5.731104 5.870011 4.953893 5.685163 37 H 8.568727 6.484838 6.781992 6.303489 7.067952 38 H 10.027181 8.261952 8.513436 8.264616 8.883906 39 H 8.584753 7.244501 6.919463 7.065963 7.216379 40 H 6.835271 5.128267 4.622238 4.608496 4.788865 41 H 3.891027 3.804669 2.724043 3.871316 3.833891 42 H 5.365191 6.107083 5.433259 6.185852 6.097877 43 H 4.904066 5.065639 4.698152 5.102204 5.376020 44 H 2.740758 1.090564 2.189779 2.811713 4.229968 45 H 3.310523 1.090418 2.180628 2.759270 4.195804 46 H 6.011854 4.217487 2.779038 2.168628 1.091927 47 H 6.795797 4.716811 3.511151 2.172376 1.092462 48 H 5.800217 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717103 3.035211 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938901 3.764605 2.454499 2.420651 25 C 4.155226 3.756299 2.486662 3.721089 1.399564 26 C 3.866600 6.243140 5.750798 10.267266 6.753485 27 C 4.883229 7.243201 6.559687 10.510807 7.371003 28 C 6.139044 8.536736 7.913699 11.847680 8.752715 29 C 6.585595 8.990661 8.553622 12.890558 9.543811 30 C 5.873351 8.211424 7.955669 12.701674 9.082106 31 C 4.526570 6.845385 6.597952 11.457350 7.748651 32 H 6.796871 7.995155 7.091401 8.860776 7.165873 33 H 5.699446 7.612953 7.191133 11.224679 8.043343 34 H 2.465330 4.208091 3.188216 7.078558 3.782464 35 H 2.119892 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822890 2.753928 2.728914 4.585233 2.160665 38 H 6.860233 5.078123 4.649193 2.674221 3.403876 39 H 6.179576 5.875422 4.633396 2.675618 3.403750 40 H 3.776945 4.022118 2.685671 4.594856 2.150318 41 H 4.905701 7.147538 6.289741 9.754628 6.914168 42 H 7.651005 10.058592 9.631643 13.909762 10.615942 43 H 6.516165 8.768626 8.653597 13.591660 9.855014 44 H 3.360073 5.098172 4.953645 9.792533 6.061727 45 H 2.574937 3.925597 3.505199 8.033381 4.421383 46 H 2.772042 4.808918 4.204788 8.592094 5.104847 47 H 2.697992 4.502222 4.416593 9.465949 5.610550 48 H 3.440249 5.717163 5.413434 10.251438 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008933 9.046837 9.004998 7.912175 6.708802 27 C 8.684989 9.588925 9.348332 8.143250 7.066457 28 C 10.068213 10.972503 10.709574 9.484592 8.431898 29 C 10.821542 11.825497 11.689686 10.520370 9.386273 30 C 10.294522 11.398761 11.425345 10.350093 9.126753 31 C 8.937429 10.065866 10.152135 9.127179 7.871697 32 H 7.919824 8.351832 8.078710 7.333157 6.846628 33 H 9.042436 9.998597 10.057686 9.169802 8.123770 34 H 5.100132 5.985504 5.825318 4.715986 3.535713 35 H 6.793241 8.061649 8.386872 7.535407 6.162838 36 H 2.942329 4.261379 5.271728 5.279891 4.280022 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246934 9.035971 8.663389 7.405610 6.430586 42 H 11.899695 12.892588 12.728954 11.540098 10.427799 43 H 11.020172 12.176571 12.286724 11.258012 10.001995 44 H 6.998802 8.151606 8.473073 7.720530 6.495918 45 H 5.339582 6.428689 6.726409 6.025635 4.851433 46 H 6.463741 7.450400 7.320616 6.160157 4.928931 47 H 6.816357 7.972989 8.115187 7.141705 5.825882 48 H 7.845059 8.947107 8.939461 7.825699 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574497 5.511328 6.296752 7.067136 7.117549 33 H 3.037147 3.513545 3.888560 3.882814 3.446260 34 H 3.197241 3.608350 4.992936 5.876644 5.635547 35 H 2.756841 4.038622 4.997270 5.053579 4.097527 36 H 7.296591 8.318245 9.606652 10.029993 9.206149 37 H 8.305446 9.122013 10.490548 11.129247 10.477953 38 H 10.017948 10.604735 11.989072 12.811817 12.339371 39 H 8.140780 8.187766 9.476524 10.605318 10.576460 40 H 5.904453 6.147498 7.491433 8.494945 8.326477 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868991 3.377981 2.162604 1.083431 44 H 2.747700 3.986250 4.920860 4.979266 4.051853 45 H 3.461145 4.469736 5.690344 6.120151 5.428713 46 H 3.332321 3.678973 4.773057 5.479250 5.251497 47 H 4.011557 4.744173 5.669404 5.993673 5.430005 48 H 2.669588 3.206082 3.958827 4.274833 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419471 0.000000 33 H 2.988456 4.161548 0.000000 34 H 4.435702 4.992933 4.912375 0.000000 35 H 2.821876 7.126039 4.730020 3.499227 0.000000 36 H 7.842620 8.806691 8.543758 5.247741 5.211172 37 H 9.099065 8.376305 9.216716 5.630105 6.805303 38 H 10.992033 9.096521 10.831972 7.005977 8.928820 39 H 9.429574 7.383546 9.447018 5.001416 8.073496 40 H 7.129134 6.497526 7.548192 2.760978 5.623677 41 H 3.366816 5.165725 4.088580 3.167177 4.521380 42 H 3.386801 7.828430 4.644962 6.929808 6.061192 43 H 2.135332 7.911402 3.972718 6.557250 4.570008 44 H 2.816145 5.159377 2.707789 3.629714 2.568560 45 H 4.111729 4.597302 3.801686 2.534809 3.068135 46 H 4.260620 7.379391 6.166114 2.657945 3.061181 47 H 4.436042 8.580405 6.760003 3.902092 2.514660 48 H 3.080702 7.836374 5.637043 3.751645 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727219 2.458532 0.000000 39 H 6.290395 4.956415 4.301633 0.000000 40 H 4.745893 4.297045 4.956070 2.473173 0.000000 41 H 8.223262 8.795568 10.074073 7.347583 5.466948 42 H 11.094000 12.212348 13.883346 11.584465 9.516847 43 H 9.714085 11.119693 13.085290 11.536955 9.243456 44 H 5.988545 7.000854 8.948026 8.245540 6.077315 45 H 4.831423 5.443079 7.240852 6.601219 4.560234 46 H 5.819987 6.901561 8.477867 6.381183 4.040669 47 H 5.394373 7.007795 8.907642 7.552418 5.154209 48 H 6.715046 8.126554 9.938013 8.087111 5.700703 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976004 4.531983 0.000000 45 H 4.538889 7.175204 6.084286 1.772636 0.000000 46 H 3.518178 6.439740 6.086288 4.761946 4.406863 47 H 4.912607 6.913850 6.011022 4.912793 4.850449 48 H 3.563294 5.176652 4.579741 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508032229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083500270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000020 0.000004 -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 1.03D-14 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3663 3661. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2929 903. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000170 0.000001107 0.000000572 2 9 0.000000280 0.000001552 0.000001028 3 9 -0.000000954 0.000000164 -0.000000320 4 8 -0.000000377 -0.000000028 -0.000000227 5 7 0.000000959 -0.000000314 0.000000451 6 7 0.000001105 -0.000000640 0.000000024 7 7 0.000001470 -0.000000886 0.000000262 8 7 -0.000000353 0.000000232 0.000000246 9 7 -0.000000223 -0.000002713 -0.000001660 10 6 0.000001330 -0.000001271 -0.000000031 11 6 0.000001338 -0.000000297 0.000000357 12 6 0.000000811 0.000000204 0.000000493 13 6 0.000000095 0.000000464 0.000000272 14 6 -0.000000355 0.000000843 0.000000289 15 6 -0.000000966 0.000001069 0.000000150 16 6 0.000000033 0.000000668 0.000000358 17 6 0.000000179 0.000000562 0.000000422 18 6 0.000000122 0.000000058 -0.000000291 19 6 -0.000000087 -0.000002419 -0.000001404 20 6 -0.000000079 -0.000000559 -0.000000348 21 6 0.000000251 -0.000000674 -0.000000518 22 6 0.000000277 -0.000001284 -0.000000657 23 6 -0.000000283 -0.000001632 -0.000001050 24 6 -0.000000516 -0.000001504 -0.000001163 25 6 -0.000000615 -0.000000969 -0.000000636 26 6 -0.000000167 0.000000602 0.000000197 27 6 -0.000000604 0.000000357 0.000000010 28 6 -0.000000583 0.000000566 0.000000048 29 6 -0.000000447 0.000001050 0.000000457 30 6 -0.000000073 0.000001401 0.000000735 31 6 0.000000135 0.000001180 0.000000781 32 1 0.000001528 -0.000001691 -0.000000249 33 1 0.000001157 0.000000190 0.000000648 34 1 -0.000000316 -0.000000185 -0.000000316 35 1 -0.000000194 0.000001417 0.000000661 36 1 0.000000169 0.000000565 0.000000498 37 1 0.000000496 -0.000000435 -0.000000024 38 1 0.000000462 -0.000001443 -0.000000619 39 1 -0.000000797 -0.000001861 -0.000001364 40 1 -0.000000755 -0.000000865 -0.000000772 41 1 -0.000000666 -0.000000095 -0.000000355 42 1 -0.000000489 0.000001237 0.000000446 43 1 0.000000092 0.000001851 0.000001074 44 1 0.000000873 0.000000719 0.000000787 45 1 0.000000874 0.000000085 0.000000468 46 1 -0.000001388 0.000000779 -0.000000208 47 1 -0.000001356 0.000001455 0.000000254 48 1 -0.000001223 0.000001388 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000064 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= 1.30D-10 DEPred=-4.63D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00004 0.00056 0.00144 0.00261 Eigenvalues --- 0.00398 0.00511 0.00785 0.00877 0.01095 Eigenvalues --- 0.01155 0.01356 0.01405 0.01561 0.01709 Eigenvalues --- 0.01794 0.01837 0.01974 0.02012 0.02044 Eigenvalues --- 0.02067 0.02104 0.02157 0.02216 0.02252 Eigenvalues --- 0.02295 0.02368 0.02413 0.02525 0.02632 Eigenvalues --- 0.02781 0.03119 0.03225 0.03639 0.04244 Eigenvalues --- 0.04488 0.04559 0.04724 0.05037 0.05053 Eigenvalues --- 0.05277 0.05339 0.05695 0.06061 0.06615 Eigenvalues --- 0.07249 0.07264 0.07987 0.08103 0.10071 Eigenvalues --- 0.10400 0.11399 0.12233 0.12990 0.13588 Eigenvalues --- 0.13944 0.14188 0.14647 0.14854 0.15245 Eigenvalues --- 0.15313 0.15558 0.15832 0.15960 0.15997 Eigenvalues --- 0.16467 0.16923 0.18110 0.18989 0.19342 Eigenvalues --- 0.20076 0.20791 0.21098 0.21563 0.21668 Eigenvalues --- 0.22051 0.22321 0.22741 0.23010 0.23094 Eigenvalues --- 0.23719 0.24093 0.24836 0.25044 0.25820 Eigenvalues --- 0.26623 0.26790 0.27575 0.29046 0.29738 Eigenvalues --- 0.30259 0.30784 0.31480 0.32212 0.32416 Eigenvalues --- 0.32691 0.33956 0.34048 0.34230 0.34799 Eigenvalues --- 0.34901 0.34958 0.35321 0.35482 0.35616 Eigenvalues --- 0.35685 0.35850 0.36011 0.36451 0.36711 Eigenvalues --- 0.36968 0.37260 0.38024 0.38972 0.39641 Eigenvalues --- 0.40400 0.42066 0.42222 0.43750 0.44596 Eigenvalues --- 0.44900 0.45622 0.46335 0.47115 0.47512 Eigenvalues --- 0.47772 0.48413 0.48732 0.49892 0.50716 Eigenvalues --- 0.51595 0.52450 0.53932 0.54788 0.60172 Eigenvalues --- 0.63334 0.69024 1.22016 Eigenvalue 1 is 5.70D-13 Eigenvector: D73 D75 D16 D15 D14 1 -0.29799 -0.28898 0.27735 0.26283 0.26160 D74 D19 D76 D18 D17 1 -0.25787 0.25364 -0.24886 0.23912 0.23789 Eigenvalue 2 is 3.76D-05 Eigenvector: D37 D34 D48 D38 D50 1 0.19176 0.17338 0.17268 0.16880 0.16464 D13 D20 D6 D57 D22 1 0.15999 0.15912 -0.15744 0.15604 -0.15553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-3.34024306D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.24306 0.44983 0.00589 -0.70374 0.00495 Iteration 1 RMS(Cart)= 0.00008166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56124 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 -0.00001 -0.00001 1.83955 R7 2.55519 0.00000 0.00000 -0.00002 -0.00002 2.55516 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54156 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56900 0.00000 0.00000 0.00001 0.00002 2.56902 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49544 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00001 -0.00001 2.78689 R32 2.71319 0.00000 0.00000 0.00002 0.00002 2.71320 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 -0.00001 -0.00001 2.64478 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 -0.00001 -0.00001 2.64351 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00001 0.00001 2.61810 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00001 0.00001 2.61743 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61576 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00002 0.00002 1.78763 A7 1.78547 0.00000 0.00000 -0.00001 -0.00001 1.78546 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00003 0.00003 2.12250 A11 2.15088 0.00000 0.00000 -0.00002 -0.00002 2.15086 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00001 0.00002 1.90277 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 -0.00001 -0.00001 1.93028 A19 1.91786 0.00000 0.00000 -0.00003 -0.00003 1.91783 A20 1.89778 0.00000 0.00000 0.00002 0.00002 1.89780 A21 1.91468 0.00000 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0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00001 0.00000 2.08469 A65 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09236 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09865 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00001 0.00001 2.04410 A69 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 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0.00000 0.00005 0.00005 -3.13937 D50 2.04157 0.00000 0.00000 0.00005 0.00006 2.04163 D51 -1.06663 0.00000 0.00000 0.00005 0.00005 -1.06658 D52 -2.13257 0.00000 0.00001 0.00005 0.00006 -2.13251 D53 1.04242 0.00000 0.00000 0.00004 0.00005 1.04247 D54 1.00485 0.00000 -0.00001 0.00005 0.00004 1.00490 D55 3.10197 0.00000 -0.00001 0.00003 0.00003 3.10200 D56 -1.08960 0.00000 -0.00001 0.00004 0.00004 -1.08956 D57 -1.13364 0.00000 -0.00001 0.00005 0.00004 -1.13360 D58 0.96348 0.00000 -0.00001 0.00003 0.00003 0.96350 D59 3.05509 0.00000 -0.00001 0.00004 0.00004 3.05513 D60 3.08273 0.00000 -0.00001 0.00005 0.00005 3.08277 D61 -1.10334 0.00000 -0.00001 0.00004 0.00003 -1.10331 D62 0.98828 0.00000 -0.00001 0.00005 0.00004 0.98832 D63 2.36779 0.00000 0.00001 0.00002 0.00003 2.36782 D64 -0.78837 0.00000 0.00001 0.00001 0.00002 -0.78835 D65 -1.76712 0.00000 0.00001 0.00001 0.00002 -1.76710 D66 1.35990 0.00000 0.00000 0.00001 0.00001 1.35991 D67 0.30781 0.00000 0.00001 0.00002 0.00003 0.30785 D68 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0.00000 -0.00003 -0.00003 3.13899 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01647 D89 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00002 0.00002 0.00716 D92 -3.13068 0.00000 0.00000 0.00001 0.00001 -3.13066 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00001 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 -0.00002 -0.00002 -3.13578 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D101 -3.10865 0.00000 0.00000 -0.00002 -0.00003 -3.10867 D102 0.02608 0.00000 0.00000 -0.00001 -0.00001 0.02606 D103 0.00134 0.00000 0.00000 -0.00002 -0.00002 0.00132 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00003 0.00003 3.10732 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00002 0.00002 -0.00187 D109 3.13981 0.00000 0.00000 0.00003 0.00003 3.13984 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 0.00000 0.00002 0.00002 0.00515 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13459 D113 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14079 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13959 0.00000 0.00000 0.00002 0.00002 3.13961 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 0.00000 0.00001 0.00002 3.14124 D119 -3.14010 0.00000 0.00000 -0.00002 -0.00002 -3.14012 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00002 0.00002 3.13205 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 0.00000 -0.00003 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-3.866330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991767 7.925877 6.672817 2 9 0 -2.016664 10.808500 2.836526 3 9 0 2.401735 9.484191 -0.008891 4 8 0 1.073588 8.395164 4.459937 5 7 0 1.118818 11.162716 5.088464 6 7 0 2.141200 10.899663 5.933335 7 7 0 2.716600 12.529653 4.474677 8 7 0 -0.509352 7.358182 6.484848 9 7 0 3.786698 4.284994 11.984609 10 6 0 3.070520 11.743834 5.526047 11 6 0 1.482666 12.129629 4.227329 12 6 0 -0.105837 10.394554 5.141496 13 6 0 -0.065395 9.168550 4.188092 14 6 0 -1.363880 8.315524 4.368342 15 6 0 -1.368272 7.099390 3.430953 16 6 0 -1.496624 7.856773 5.796990 17 6 0 -2.208075 7.236855 8.038174 18 6 0 -0.889413 7.009000 7.764230 19 6 0 2.996924 4.748162 11.272934 20 6 0 0.111109 6.432737 8.681720 21 6 0 -0.107200 6.404052 10.064303 22 6 0 0.833340 5.849695 10.917494 23 6 0 2.017854 5.320675 10.392550 24 6 0 2.251775 5.352529 9.013728 25 6 0 1.301996 5.905698 8.169097 26 6 0 0.056827 9.654409 2.746446 27 6 0 1.182288 9.332422 1.990214 28 6 0 1.304602 9.809487 0.695268 29 6 0 0.340793 10.608810 0.103143 30 6 0 -0.787644 10.936540 0.846393 31 6 0 -0.908098 10.458359 2.139780 32 1 0 4.036082 11.799183 6.008260 33 1 0 0.825624 12.505652 3.456331 34 1 0 0.919397 7.960267 5.317081 35 1 0 -2.220467 8.950636 4.131628 36 1 0 -2.756284 7.023334 8.943542 37 1 0 -1.010105 6.833129 10.484796 38 1 0 0.659203 5.832850 11.987189 39 1 0 3.170995 4.943620 8.610173 40 1 0 1.477330 5.927237 7.100022 41 1 0 1.958662 8.715540 2.422219 42 1 0 0.471783 10.964818 -0.911425 43 1 0 -1.573573 11.558517 0.434956 44 1 0 -0.944852 11.045715 4.893742 45 1 0 -0.215848 10.058694 6.173052 46 1 0 -0.485686 6.482529 3.612158 47 1 0 -2.261887 6.493580 3.598056 48 1 0 -1.360851 7.421080 2.387136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727166 5.419635 0.000000 4 O 4.652331 4.243738 4.787523 0.000000 5 N 5.466646 3.876589 5.517821 2.838386 0.000000 6 N 5.978092 5.185207 6.114041 3.095677 1.352135 7 N 7.655850 5.296196 5.429214 4.449012 2.190470 8 N 2.553428 5.242798 7.427179 2.771515 4.367529 9 N 9.349799 12.646049 13.145106 8.993061 10.098389 10 C 7.255564 5.829907 6.015712 4.042019 2.082863 11 C 6.608517 3.990617 5.078247 3.763998 1.344938 12 C 4.094863 3.022498 5.800273 2.419324 1.446605 13 C 4.035066 2.885067 4.878629 1.403321 2.487916 14 C 2.848235 2.997918 5.891164 2.440489 3.845630 15 C 3.718669 3.811988 5.633183 2.949664 5.044163 16 C 1.734157 4.212775 7.180107 2.946789 4.274553 17 C 1.718465 6.312720 9.542333 4.991470 5.931391 18 C 2.540026 6.323698 8.796569 4.085728 5.333486 19 C 8.192885 11.534155 12.250053 7.963465 9.106122 20 C 3.986602 7.605327 9.491315 4.754044 6.024921 21 C 4.705194 8.676749 10.828262 6.063638 6.993353 22 C 6.079413 9.900218 11.621330 6.945298 7.892230 23 C 6.761641 10.172858 11.210361 6.748334 7.941728 24 C 6.292592 9.281434 9.924755 5.602032 7.102786 25 C 4.975578 7.967891 8.994139 4.472972 6.095908 26 C 5.262902 2.374743 3.622078 2.357023 2.981252 27 C 6.428677 3.623306 2.346594 2.643823 3.599049 28 C 7.598544 4.076005 1.343636 4.028202 4.600643 29 C 7.839943 3.615088 2.350490 4.941546 5.075979 30 C 6.918776 2.342544 3.607349 4.793796 4.656277 31 C 5.594960 1.355350 4.064576 3.683339 3.646813 32 H 8.052006 6.904859 6.651044 4.770851 3.124347 33 H 6.774408 3.367950 4.860156 4.238493 2.133846 34 H 4.139615 4.783935 5.734601 0.973450 3.216786 35 H 2.846520 2.273869 6.228429 3.356655 4.118210 36 H 2.454837 7.222891 10.621065 6.054135 6.856568 37 H 4.433087 8.678292 11.348402 6.563585 7.238649 38 H 6.778856 10.754162 12.659963 7.962204 8.729899 39 H 7.115254 9.728495 9.772247 5.791090 7.435793 40 H 4.914254 7.362887 8.002692 3.636443 5.620066 41 H 6.572510 4.511689 2.587940 2.244614 3.715221 42 H 8.874236 4.501549 2.594521 5.984716 6.037920 43 H 7.356512 2.554681 4.505874 5.763223 5.390804 44 H 4.133806 2.331778 6.137900 3.359719 2.076137 45 H 3.536156 3.864913 6.737820 2.713806 2.043657 46 H 4.210858 4.653979 5.518983 2.609260 5.163145 47 H 3.469633 4.388461 6.610839 3.935004 5.954101 48 H 4.613217 3.479461 4.914715 3.342430 5.238871 6 7 8 9 10 6 N 0.000000 7 N 2.261778 0.000000 8 N 4.457766 6.418074 0.000000 9 N 9.114792 11.203508 7.625477 0.000000 10 C 1.319903 1.359467 5.741840 9.892433 0.000000 11 C 2.203846 1.320528 5.641917 11.270415 2.087291 12 C 2.435430 3.601312 3.344693 9.965277 3.472417 13 C 3.303284 4.372487 2.957976 9.973636 4.272724 14 C 4.627371 5.866900 2.475140 10.038982 5.723417 15 C 5.746336 6.874831 3.182921 10.375912 6.757451 16 C 4.744631 6.429275 1.302477 8.885816 6.003454 17 C 6.063226 8.060066 2.305039 7.760486 7.381546 18 C 5.260613 7.368996 1.379562 6.862786 6.565759 19 C 8.190516 10.336658 6.483205 1.159633 9.053815 20 C 5.623905 7.852400 2.463264 5.388119 6.850119 21 C 6.506206 8.760181 3.726203 4.831193 7.694605 22 C 7.214882 9.469868 4.871007 3.508468 8.295394 23 C 7.143173 9.353012 5.080191 2.595399 8.126988 24 C 6.346002 8.504714 4.247553 3.510235 7.326872 25 C 5.535574 7.715351 2.868343 4.833069 6.648099 26 C 4.006436 4.281145 4.423671 11.317518 4.601546 27 C 4.350168 4.330006 5.192399 11.495539 4.677867 28 C 5.415324 4.865900 6.543589 12.811325 5.495143 29 C 6.108781 5.333330 7.212177 13.893673 6.176373 30 C 5.869963 5.289818 6.683881 13.755999 6.118522 31 C 4.887129 4.783350 5.352543 12.532845 5.380395 32 H 2.098887 2.150929 6.372644 9.604269 1.080695 33 H 3.231948 2.147881 6.119683 12.209779 3.147006 34 H 3.242317 4.981854 1.941008 8.135415 4.357335 35 H 5.105780 6.107510 3.316846 10.932683 6.143362 36 H 6.933442 8.957833 3.347536 7.717332 8.240997 37 H 6.869004 9.080763 4.065220 5.634869 8.084288 38 H 8.032314 10.272191 5.828201 3.489569 9.082982 39 H 6.610627 8.651977 4.887952 3.492806 7.467586 40 H 5.150427 7.212498 2.524470 5.647064 6.232852 41 H 4.139040 4.397103 4.943527 10.696296 4.476666 42 H 7.045704 6.041358 8.287056 14.896859 6.985796 43 H 6.668268 5.972273 7.441543 14.663940 6.893559 44 H 3.259724 3.972899 4.039700 10.880042 4.124366 45 H 2.514035 4.193969 2.734250 9.117575 3.749471 46 H 5.639102 6.896832 3.003277 9.652997 6.632564 47 H 6.652388 7.873244 3.486041 10.573434 7.727670 48 H 6.077864 6.861556 4.185720 11.333304 6.940894 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341559 1.553608 0.000000 14 C 4.761314 2.550060 1.564036 0.000000 15 C 5.836554 3.921454 2.559721 1.535480 0.000000 16 C 5.440340 2.967202 2.521454 1.506356 2.487616 17 C 7.216880 4.772967 4.810994 3.917124 4.685152 18 C 6.660125 4.353699 4.258101 3.669356 4.360592 19 C 10.315987 8.894009 8.894528 8.911570 9.277924 20 C 7.360526 5.317541 5.263889 4.932110 5.495775 21 C 8.329476 6.337045 6.494156 6.138155 6.787866 22 C 9.198777 7.409450 7.556943 7.334813 7.902982 23 C 9.200991 7.604464 7.592192 7.529696 7.943142 24 C 8.332481 6.780452 6.574045 6.590290 6.879218 25 C 7.369362 5.594479 5.325821 5.230669 5.568235 26 C 3.217569 2.512078 1.526217 2.538025 3.004593 27 C 3.594340 3.566226 2.532634 3.629401 3.683412 28 C 4.229684 4.701126 3.806246 4.779560 4.687521 29 C 4.541551 5.062646 4.350419 5.133907 5.129450 30 C 4.243642 4.382524 3.848945 4.427855 4.662703 31 C 3.587026 3.107731 2.563072 3.125055 3.627887 32 H 3.130629 4.458672 5.201476 6.632104 7.611675 33 H 1.080526 2.857295 3.530671 4.814859 5.834509 34 H 4.346080 2.647204 1.924677 2.497933 3.087396 35 H 4.881429 2.752524 2.166797 1.092310 2.155063 36 H 8.141597 5.731103 5.870021 4.953886 5.685155 37 H 8.568705 6.484775 6.781973 6.303464 7.067947 38 H 10.027111 8.261837 8.513393 8.264585 8.883915 39 H 8.584783 7.244448 6.919469 7.065972 7.216412 40 H 6.835353 5.128271 4.622277 4.608521 4.788889 41 H 3.891144 3.804695 2.724028 3.871265 3.833793 42 H 5.365209 6.107102 5.433250 6.185819 6.097834 43 H 4.903964 5.065627 4.698145 5.102205 5.376054 44 H 2.740771 1.090568 2.189780 2.811685 4.229954 45 H 3.310523 1.090419 2.180610 2.759275 4.195791 46 H 6.011871 4.217476 2.779039 2.168620 1.091930 47 H 6.795786 4.716816 3.511152 2.172380 1.092464 48 H 5.800201 4.243006 2.824057 2.173756 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226535 1.365955 0.000000 19 C 7.735722 6.614324 5.703158 0.000000 20 C 3.596436 2.537592 1.474759 4.228488 0.000000 21 C 4.717082 3.035199 2.503629 3.719993 1.400006 22 C 5.972994 4.411905 3.775572 2.453733 2.420793 23 C 6.316844 5.203202 4.267401 1.435766 2.792722 24 C 5.537972 4.938892 3.764599 2.454489 2.420647 25 C 4.155221 3.756291 2.486658 3.721085 1.399559 26 C 3.866591 6.243135 5.750801 10.267251 6.753488 27 C 4.883201 7.243189 6.559687 10.510815 7.371014 28 C 6.139016 8.536721 7.913700 11.847700 8.752730 29 C 6.585568 8.990636 8.553613 12.890558 9.543811 30 C 5.873331 8.211395 7.955651 12.701643 9.082089 31 C 4.526566 6.845370 6.597944 11.457314 7.748639 32 H 6.796915 7.995304 7.091529 8.860787 7.165999 33 H 5.699438 7.612939 7.191142 11.224637 8.043352 34 H 2.465397 4.208178 3.188298 7.078554 3.782522 35 H 2.119885 4.265947 4.328677 9.791844 5.699070 36 H 3.490294 1.079729 2.208209 6.610739 2.939268 37 H 4.822870 2.753921 2.728915 4.585251 2.160675 38 H 6.860206 5.078113 4.649186 2.674256 3.403880 39 H 6.179573 5.875415 4.633393 2.675594 3.403747 40 H 3.776957 4.022119 2.685676 4.594843 2.150316 41 H 4.905666 7.147528 6.289744 9.754652 6.914188 42 H 7.650974 10.058562 9.631632 13.909772 10.615944 43 H 6.516152 8.768596 8.653579 13.591620 9.854993 44 H 3.360008 5.098097 4.953568 9.792388 6.061633 45 H 2.574930 3.925611 3.505163 8.033209 4.421298 46 H 2.772009 4.808872 4.204743 8.592094 5.104811 47 H 2.698005 4.502222 4.416599 9.466009 5.610566 48 H 3.440257 5.717164 5.413428 10.251444 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407760 1.399465 0.000000 24 C 2.788221 2.425584 1.398887 0.000000 25 C 2.413710 2.788630 2.407996 1.386174 0.000000 26 C 8.008918 9.046815 9.004987 7.912193 6.708832 27 C 8.684990 9.588925 9.348344 8.143286 7.066496 28 C 10.068217 10.972509 10.709596 9.484640 8.431945 29 C 10.821525 11.825480 11.689688 10.520403 9.386310 30 C 10.294480 11.398713 11.425317 10.350102 9.126772 31 C 8.937389 10.065817 10.152104 9.127183 7.871716 32 H 7.919957 8.351919 8.078757 7.333208 6.846723 33 H 9.042399 9.998539 10.057656 9.169828 8.123823 34 H 5.100179 5.985528 5.825327 4.716008 3.535765 35 H 6.793204 8.061610 8.386842 7.535398 6.162836 36 H 2.942322 4.261375 5.271723 5.279884 4.280013 37 H 1.084508 2.133697 3.385936 3.872477 3.401235 38 H 2.147356 1.083908 2.156648 3.407120 3.872508 39 H 3.872199 3.407247 2.156101 1.083987 2.147859 40 H 3.394857 3.872186 3.391286 2.142971 1.083572 41 H 8.246952 9.035990 8.663416 7.405656 6.430632 42 H 11.899682 12.892577 12.728965 11.540140 10.427840 43 H 11.020122 12.176514 12.286688 11.258015 10.002010 44 H 6.998671 8.151453 8.472933 7.720432 6.495849 45 H 5.339480 6.428546 6.726248 6.025496 4.851332 46 H 6.463713 7.450385 7.320610 6.160158 4.928918 47 H 6.816380 7.973029 8.115235 7.141754 5.825915 48 H 7.845055 8.947108 8.939463 7.825707 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385437 0.000000 29 C 2.824636 2.428646 1.385084 0.000000 30 C 2.442783 2.786064 2.381298 1.390395 0.000000 31 C 1.394797 2.379037 2.720972 2.393795 1.384202 32 H 5.574402 5.511237 6.296647 7.067005 7.117397 33 H 3.037198 3.513701 3.888727 3.882904 3.446233 34 H 3.197235 3.608319 4.992910 5.876625 5.635534 35 H 2.756826 4.038584 4.997230 5.053542 4.097507 36 H 7.296584 8.318233 9.606636 10.029964 9.206114 37 H 8.305421 9.122005 10.490540 11.129215 10.477894 38 H 10.017910 10.604723 11.989065 12.811782 12.339301 39 H 8.140815 8.187820 9.476592 10.605376 10.576492 40 H 5.904512 6.147558 7.491500 8.495008 8.326530 41 H 2.145594 1.081632 2.146363 3.402953 3.867591 42 H 3.907605 3.404268 2.147054 1.083165 2.162610 43 H 3.409812 3.868992 3.377981 2.162600 1.083430 44 H 2.747722 3.986299 4.920924 4.979319 4.051872 45 H 3.461131 4.469720 5.690342 6.120154 5.428707 46 H 3.332357 3.678959 4.773053 5.479276 5.251557 47 H 4.011547 4.744104 5.669326 5.993620 5.430003 48 H 2.669583 3.205984 3.958730 4.274791 3.880839 31 32 33 34 35 31 C 0.000000 32 H 6.419335 0.000000 33 H 2.988395 4.161547 0.000000 34 H 4.435701 4.992867 4.912403 0.000000 35 H 2.821879 7.126034 4.729993 3.499268 0.000000 36 H 7.842599 8.806863 8.543732 5.247827 5.211152 37 H 9.099010 8.376459 9.216656 5.630159 6.805259 38 H 10.991963 9.096595 10.831876 7.005994 8.928770 39 H 9.429599 7.383567 9.447072 5.001430 8.073500 40 H 7.129189 6.497607 7.548294 2.761047 5.623700 41 H 3.366823 5.165677 4.088778 3.167133 4.521334 42 H 3.386801 7.828310 4.645069 6.929789 6.061149 43 H 2.135329 7.911249 3.972647 6.557244 4.570000 44 H 2.816140 5.159416 2.707796 3.629687 2.568533 45 H 4.111719 4.597322 3.801690 2.534732 3.068175 46 H 4.260700 7.379329 6.166185 2.657957 3.061187 47 H 4.436078 8.580380 6.760016 3.902152 2.514665 48 H 3.080785 7.836275 5.637084 3.751644 2.474214 36 37 38 39 40 36 H 0.000000 37 H 2.336832 0.000000 38 H 4.727219 2.458523 0.000000 39 H 6.290388 4.956415 4.301636 0.000000 40 H 4.745891 4.297053 4.956072 2.473168 0.000000 41 H 8.223255 8.795578 10.074083 7.347646 5.467006 42 H 11.093966 12.212317 13.883317 11.584533 9.516913 43 H 9.714047 11.119625 13.085207 11.536982 9.243507 44 H 5.988464 7.000715 8.947846 8.245460 6.077290 45 H 4.831442 5.443000 7.240695 6.601079 4.560160 46 H 5.819942 6.901527 8.477853 6.381200 4.040665 47 H 5.394375 7.007812 8.907687 7.552477 5.154246 48 H 6.715049 8.126549 9.938014 8.087127 5.700714 41 42 43 44 45 41 H 0.000000 42 H 4.287569 0.000000 43 H 4.950597 2.519663 0.000000 44 H 4.468617 5.976066 4.532001 0.000000 45 H 4.538866 7.175216 6.084294 1.772651 0.000000 46 H 3.518115 6.439757 6.086359 4.761928 4.406807 47 H 4.912507 6.913779 6.011036 4.912770 4.850455 48 H 3.563148 5.176594 4.579807 4.426523 4.754072 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774112 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): 0.2322659 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5534435601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5109902751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000025 -0.000013 0.000013 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 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000355 0.000002123 0.000001458 2 9 -0.000003729 0.000002871 0.000003546 3 9 -0.000000039 0.000001081 -0.000000089 4 8 -0.000003760 0.000001236 0.000000276 5 7 -0.000008245 -0.000000060 -0.000001229 6 7 0.000007699 -0.000015012 0.000008112 7 7 -0.000002924 -0.000010655 0.000000297 8 7 0.000000491 -0.000001076 -0.000004509 9 7 0.000001245 -0.000003561 -0.000000572 10 6 0.000002910 0.000013864 -0.000003491 11 6 0.000008114 0.000011056 -0.000003731 12 6 0.000000531 -0.000002399 0.000001693 13 6 0.000001104 0.000002765 0.000000617 14 6 0.000000330 0.000002774 -0.000002831 15 6 -0.000001035 -0.000001148 0.000002091 16 6 -0.000002831 -0.000000029 0.000000846 17 6 -0.000002516 0.000000017 -0.000000967 18 6 0.000001612 0.000002073 0.000003302 19 6 -0.000007746 0.000002175 -0.000004988 20 6 -0.000002117 -0.000000409 0.000007295 21 6 0.000001984 -0.000000030 -0.000003349 22 6 0.000002852 -0.000002874 0.000001169 23 6 0.000003486 -0.000004835 0.000006099 24 6 0.000000162 -0.000002621 -0.000002432 25 6 0.000001693 -0.000000022 -0.000003446 26 6 0.000002175 0.000000373 0.000000920 27 6 -0.000000651 0.000002368 -0.000005444 28 6 -0.000004558 -0.000000139 0.000001252 29 6 0.000000365 0.000000073 0.000002768 30 6 0.000002430 0.000002012 -0.000006014 31 6 0.000003143 -0.000003881 0.000000819 32 1 -0.000001803 -0.000003496 0.000000203 33 1 0.000001181 -0.000001227 0.000000611 34 1 -0.000001337 -0.000001761 0.000001582 35 1 0.000002133 0.000000026 -0.000000231 36 1 0.000000582 0.000000027 -0.000000212 37 1 0.000000627 -0.000000319 -0.000001082 38 1 0.000001028 -0.000002501 -0.000002347 39 1 -0.000000851 -0.000001694 -0.000001828 40 1 -0.000001601 -0.000000760 -0.000001138 41 1 -0.000001363 0.000000563 -0.000001064 42 1 -0.000000243 0.000001108 0.000001554 43 1 -0.000000726 0.000003000 0.000001368 44 1 0.000004585 0.000000106 0.000002402 45 1 0.000000162 0.000002785 0.000000543 46 1 -0.000002443 0.000001293 -0.000001540 47 1 -0.000000637 0.000002377 0.000000201 48 1 -0.000001114 0.000002361 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015012 RMS 0.000003421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008943 RMS 0.000001808 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= 1.99D-09 DEPred=-3.87D-11 R=-5.14D+01 Trust test=-5.14D+01 RLast= 3.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00032 0.00090 0.00131 0.00299 Eigenvalues --- 0.00420 0.00526 0.00807 0.00880 0.01029 Eigenvalues --- 0.01190 0.01449 0.01495 0.01545 0.01670 Eigenvalues --- 0.01764 0.01791 0.01877 0.01972 0.02033 Eigenvalues --- 0.02070 0.02159 0.02175 0.02223 0.02260 Eigenvalues --- 0.02293 0.02309 0.02444 0.02537 0.02665 Eigenvalues --- 0.02750 0.02960 0.03248 0.03968 0.04276 Eigenvalues --- 0.04425 0.04497 0.04750 0.04971 0.05090 Eigenvalues --- 0.05355 0.05456 0.05525 0.05925 0.06372 Eigenvalues --- 0.07041 0.07471 0.07790 0.08253 0.10210 Eigenvalues --- 0.11118 0.11503 0.12006 0.12772 0.12953 Eigenvalues --- 0.13521 0.13965 0.14209 0.14542 0.14947 Eigenvalues --- 0.15205 0.15417 0.15772 0.15819 0.15988 Eigenvalues --- 0.16107 0.16788 0.17366 0.18362 0.18753 Eigenvalues --- 0.19980 0.20603 0.20660 0.21116 0.21729 Eigenvalues --- 0.22137 0.22303 0.22412 0.22678 0.23187 Eigenvalues --- 0.23590 0.24331 0.24666 0.24980 0.25332 Eigenvalues --- 0.26601 0.26843 0.27920 0.28578 0.29313 Eigenvalues --- 0.29986 0.30286 0.31069 0.31995 0.32388 Eigenvalues --- 0.32669 0.33263 0.33947 0.34348 0.34463 Eigenvalues --- 0.34606 0.34970 0.35137 0.35285 0.35479 Eigenvalues --- 0.35631 0.35762 0.35834 0.35959 0.36185 Eigenvalues --- 0.36337 0.36859 0.37961 0.38135 0.39444 Eigenvalues --- 0.39955 0.41045 0.41159 0.42606 0.44009 Eigenvalues --- 0.44876 0.45020 0.45637 0.46333 0.46786 Eigenvalues --- 0.47524 0.47866 0.48344 0.49522 0.50150 Eigenvalues --- 0.50589 0.51520 0.52759 0.54189 0.60166 Eigenvalues --- 0.61513 0.65351 1.21541 Eigenvalue 1 is 4.52D-12 Eigenvector: D16 D15 D14 D75 D19 1 0.31109 0.27669 0.27307 -0.25728 0.22932 D73 D76 D18 D17 D74 1 -0.21664 -0.20024 0.19492 0.19130 -0.15960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-1.55098892D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00563 0.93168 0.48314 0.06341 -0.48386 Iteration 1 RMS(Cart)= 0.00012187 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56124 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65189 0.00000 -0.00001 0.00001 0.00000 2.65189 R6 1.83955 0.00000 0.00001 0.00001 0.00002 1.83957 R7 2.55516 0.00001 0.00002 0.00000 0.00003 2.55519 R8 2.54156 0.00001 0.00001 0.00001 0.00002 2.54158 R9 2.73369 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49426 0.00001 0.00001 0.00001 0.00002 2.49428 R11 2.56902 0.00000 -0.00001 0.00001 -0.00001 2.56901 R12 2.49544 -0.00001 -0.00001 0.00000 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00001 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00002 0.00001 2.93591 R19 2.06088 0.00000 -0.00001 0.00000 -0.00001 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00002 -0.00002 2.95558 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90164 0.00000 0.00000 0.00001 0.00000 2.90164 R24 2.84660 0.00000 0.00001 0.00000 0.00001 2.84661 R25 2.06417 0.00000 -0.00001 -0.00002 -0.00003 2.06414 R26 2.06345 0.00000 0.00000 0.00001 0.00000 2.06345 R27 2.06446 0.00000 0.00000 -0.00001 -0.00001 2.06445 R28 2.06413 0.00000 0.00000 -0.00001 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78689 0.00000 0.00001 0.00000 0.00001 2.78690 R32 2.71320 -0.00001 -0.00002 0.00000 -0.00002 2.71318 R33 2.64563 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64478 0.00000 0.00001 0.00000 0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R37 2.64460 0.00000 -0.00001 0.00001 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64351 0.00000 0.00001 0.00000 0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63577 R45 2.61810 0.00000 -0.00001 0.00001 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 -0.00001 0.00000 -0.00001 2.61742 R48 2.62747 0.00000 -0.00001 0.00001 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61576 0.00000 0.00001 -0.00001 0.00000 2.61576 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00001 0.00000 1.56291 A2 1.86317 0.00000 0.00000 -0.00001 -0.00001 1.86315 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78763 -0.00001 -0.00002 0.00000 -0.00002 1.78761 A7 1.78546 0.00000 0.00001 0.00000 0.00001 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00980 0.00000 0.00001 0.00000 0.00001 2.00981 A10 2.12250 0.00000 -0.00003 0.00000 -0.00003 2.12247 A11 2.15086 0.00000 0.00002 0.00000 0.00002 2.15089 A12 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92905 A13 2.14426 0.00000 -0.00001 0.00002 0.00001 2.14427 A14 2.20985 0.00000 0.00001 -0.00002 0.00000 2.20985 A15 1.95466 0.00000 0.00000 0.00003 0.00003 1.95469 A16 1.90277 0.00000 -0.00002 0.00000 -0.00002 1.90276 A17 1.85839 0.00000 0.00000 0.00001 0.00001 1.85840 A18 1.93028 0.00000 0.00001 -0.00002 -0.00002 1.93027 A19 1.91783 0.00000 0.00003 0.00000 0.00003 1.91786 A20 1.89780 0.00000 -0.00002 -0.00002 -0.00004 1.89776 A21 1.91468 0.00000 0.00000 0.00002 0.00002 1.91470 A22 1.92936 0.00000 -0.00001 0.00000 -0.00001 1.92934 A23 1.86861 0.00000 0.00001 -0.00001 0.00000 1.86860 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 -0.00003 -0.00003 1.90764 A26 1.92727 0.00000 0.00001 0.00004 0.00004 1.92731 A27 1.94334 0.00000 0.00001 0.00000 0.00000 1.94334 A28 1.92683 0.00000 0.00000 0.00002 0.00001 1.92684 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00001 0.00000 1.91510 A31 1.90284 0.00000 -0.00001 -0.00001 -0.00002 1.90282 A32 1.88967 0.00000 0.00001 -0.00002 -0.00001 1.88966 A33 1.92177 0.00000 0.00001 -0.00001 0.00001 1.92178 A34 1.92641 0.00000 0.00000 0.00003 0.00003 1.92644 A35 1.92849 0.00000 -0.00002 -0.00001 -0.00003 1.92846 A36 1.89917 0.00000 0.00001 0.00001 0.00002 1.89918 A37 1.89597 0.00000 0.00000 -0.00002 -0.00002 1.89595 A38 1.89130 0.00000 0.00000 -0.00001 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14460 0.00000 0.00001 -0.00001 0.00000 2.14461 A41 2.15395 0.00000 -0.00001 0.00001 0.00000 2.15394 A42 1.92601 0.00000 0.00001 -0.00001 0.00000 1.92601 A43 2.11059 0.00000 0.00000 0.00002 0.00002 2.11061 A44 2.24635 0.00000 -0.00001 -0.00001 -0.00001 2.24633 A45 1.99295 0.00000 -0.00001 0.00001 0.00000 1.99294 A46 2.08168 0.00000 0.00001 0.00000 0.00001 2.08169 A47 2.20850 0.00000 0.00000 -0.00001 -0.00001 2.20850 A48 2.11367 0.00000 0.00001 -0.00001 0.00000 2.11368 A49 2.09042 0.00000 -0.00001 -0.00001 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00001 0.00001 2.07910 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09974 0.00000 -0.00001 -0.00001 -0.00002 2.09972 A53 2.07679 0.00000 0.00001 0.00001 0.00002 2.07681 A54 2.08841 0.00000 0.00000 -0.00001 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00001 0.00002 2.10002 A56 2.09473 0.00000 -0.00001 -0.00001 -0.00001 2.09472 A57 2.09198 0.00000 -0.00002 -0.00002 -0.00004 2.09194 A58 2.09374 0.00000 0.00002 0.00002 0.00003 2.09378 A59 2.09746 0.00000 0.00000 0.00001 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 -0.00001 -0.00001 2.10611 A64 2.08469 0.00000 -0.00001 0.00000 -0.00001 2.08469 A65 2.09236 0.00000 0.00001 0.00001 0.00001 2.09237 A66 2.09865 0.00000 0.00001 0.00000 0.00001 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04410 0.00000 -0.00001 0.00000 -0.00001 2.04409 A69 2.09316 0.00000 0.00001 0.00000 0.00001 2.09317 A70 2.08828 0.00000 0.00000 0.00000 -0.00001 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00001 0.00000 2.07586 A74 2.13751 0.00000 0.00000 -0.00001 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 -0.00001 -0.00001 2.10127 A77 2.11927 0.00000 0.00000 0.00001 0.00001 2.11928 A78 2.08138 0.00000 0.00000 0.00000 -0.00001 2.08138 A79 2.11888 0.00000 0.00001 0.00001 0.00002 2.11890 A80 2.08293 0.00000 -0.00001 -0.00001 -0.00001 2.08291 A81 2.08420 0.00000 0.00000 -0.00001 -0.00001 2.08419 A82 2.05135 0.00000 -0.00001 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00001 0.00001 0.00001 2.14759 A84 3.14082 0.00000 0.00000 0.00002 0.00001 3.14083 A85 3.14274 0.00000 -0.00001 -0.00003 -0.00003 3.14270 D1 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D2 3.12822 0.00000 0.00000 -0.00001 0.00000 3.12822 D3 0.00819 0.00000 0.00002 0.00002 0.00004 0.00823 D4 -3.11213 0.00000 0.00002 0.00001 0.00004 -3.11209 D5 1.24434 0.00000 0.00006 -0.00006 0.00000 1.24434 D6 -0.87059 0.00000 0.00006 -0.00006 0.00001 -0.87058 D7 -2.97060 0.00000 0.00006 -0.00009 -0.00003 -2.97064 D8 0.00563 0.00000 0.00003 0.00000 0.00004 0.00567 D9 3.08515 0.00000 0.00005 -0.00005 0.00001 3.08515 D10 -0.00700 0.00000 -0.00001 0.00001 0.00000 -0.00700 D11 3.14069 0.00000 -0.00004 0.00001 -0.00004 3.14065 D12 -3.07970 0.00000 -0.00003 0.00006 0.00003 -3.07967 D13 0.06799 0.00000 -0.00006 0.00006 -0.00001 0.06798 D14 -1.59316 0.00000 -0.00005 0.00008 0.00004 -1.59312 D15 2.54814 0.00000 -0.00004 0.00009 0.00005 2.54818 D16 0.50353 0.00000 -0.00001 0.00011 0.00010 0.50363 D17 1.47276 0.00000 -0.00002 0.00002 0.00000 1.47277 D18 -0.66913 0.00000 -0.00002 0.00003 0.00001 -0.66911 D19 -2.71373 0.00000 0.00001 0.00005 0.00006 -2.71367 D20 -0.00266 0.00000 -0.00005 -0.00001 -0.00006 -0.00272 D21 3.13201 0.00000 -0.00001 0.00003 0.00002 3.13204 D22 -0.00134 0.00000 0.00005 0.00002 0.00006 -0.00128 D23 -3.13589 0.00000 0.00000 -0.00003 -0.00002 -3.13591 D24 0.00494 0.00000 -0.00002 -0.00001 -0.00004 0.00490 D25 3.14015 0.00000 0.00001 -0.00001 0.00000 3.14015 D26 -0.00809 0.00000 -0.00001 -0.00001 -0.00002 -0.00811 D27 -3.13631 0.00000 -0.00002 -0.00001 -0.00003 -3.13633 D28 0.01482 0.00000 0.00003 0.00003 0.00005 0.01487 D29 -3.13714 0.00000 -0.00001 0.00001 0.00000 -3.13714 D30 0.94174 0.00000 -0.00003 -0.00005 -0.00008 0.94166 D31 3.06491 0.00000 -0.00004 -0.00005 -0.00009 3.06482 D32 -1.10217 0.00000 -0.00004 -0.00003 -0.00007 -1.10224 D33 3.06794 0.00000 -0.00004 -0.00005 -0.00009 3.06785 D34 -1.09208 0.00000 -0.00006 -0.00004 -0.00010 -1.09218 D35 1.02403 0.00000 -0.00005 -0.00002 -0.00008 1.02395 D36 -1.11991 0.00000 -0.00004 -0.00009 -0.00013 -1.12004 D37 1.00326 0.00000 -0.00006 -0.00008 -0.00014 1.00312 D38 3.11936 0.00000 -0.00005 -0.00006 -0.00011 3.11925 D39 -1.03716 0.00000 -0.00004 0.00000 -0.00004 -1.03720 D40 1.09456 0.00000 -0.00003 0.00002 -0.00002 1.09454 D41 -3.12571 0.00000 -0.00003 0.00001 -0.00002 -3.12573 D42 3.13167 0.00000 -0.00003 -0.00002 -0.00005 3.13162 D43 -1.01980 0.00000 -0.00003 0.00000 -0.00003 -1.01982 D44 1.04311 0.00000 -0.00002 -0.00001 -0.00003 1.04308 D45 1.02739 0.00000 -0.00003 0.00000 -0.00002 1.02736 D46 -3.12408 0.00000 -0.00003 0.00002 -0.00001 -3.12408 D47 -1.06117 0.00000 -0.00002 0.00001 -0.00001 -1.06118 D48 -0.03116 0.00000 -0.00006 -0.00005 -0.00010 -0.03127 D49 -3.13937 0.00000 -0.00005 -0.00004 -0.00009 -3.13946 D50 2.04163 0.00000 -0.00005 -0.00005 -0.00010 2.04153 D51 -1.06658 0.00000 -0.00005 -0.00004 -0.00008 -1.06666 D52 -2.13251 0.00000 -0.00005 -0.00006 -0.00010 -2.13262 D53 1.04247 0.00000 -0.00004 -0.00005 -0.00009 1.04238 D54 1.00490 0.00000 -0.00005 0.00002 -0.00003 1.00486 D55 3.10200 0.00000 -0.00004 0.00005 0.00001 3.10201 D56 -1.08956 0.00000 -0.00005 0.00005 0.00000 -1.08956 D57 -1.13360 0.00000 -0.00005 -0.00001 -0.00006 -1.13366 D58 0.96350 0.00000 -0.00004 0.00002 -0.00001 0.96349 D59 3.05513 0.00000 -0.00005 0.00003 -0.00002 3.05511 D60 3.08277 0.00000 -0.00005 0.00002 -0.00003 3.08274 D61 -1.10331 0.00000 -0.00004 0.00005 0.00001 -1.10330 D62 0.98832 0.00000 -0.00005 0.00005 0.00000 0.98832 D63 2.36782 0.00000 -0.00002 0.00005 0.00003 2.36785 D64 -0.78835 0.00000 -0.00001 0.00005 0.00003 -0.78832 D65 -1.76710 0.00000 -0.00001 0.00006 0.00004 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0.00000 -0.00001 0.00005 0.00004 -3.13916 D85 0.00726 0.00000 0.00002 -0.00003 -0.00002 0.00724 D86 3.13899 0.00000 0.00003 -0.00003 -0.00001 3.13898 D87 -3.11526 0.00000 0.00000 -0.00001 -0.00002 -3.11527 D88 0.01647 0.00000 0.00001 -0.00001 0.00000 0.01646 D89 3.13892 0.00000 -0.00001 0.00000 -0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00002 0.00002 0.00112 D91 0.00716 0.00000 -0.00002 0.00000 -0.00002 0.00714 D92 -3.13066 0.00000 -0.00001 0.00002 0.00001 -3.13065 D93 3.14069 0.00000 0.00000 0.00004 0.00004 3.14073 D94 0.00184 0.00000 0.00000 -0.00003 -0.00002 0.00182 D95 -0.00468 0.00000 -0.00001 0.00001 0.00001 -0.00467 D96 3.13966 0.00000 0.00000 -0.00005 -0.00005 3.13960 D97 -0.00005 0.00000 0.00000 -0.00004 -0.00005 -0.00010 D98 -3.13578 0.00000 0.00002 -0.00005 -0.00003 -3.13581 D99 3.13879 0.00000 0.00000 0.00002 0.00002 3.13881 D100 0.00306 0.00000 0.00002 0.00001 0.00003 0.00309 D101 -3.10867 0.00000 0.00002 0.00000 0.00002 -3.10865 D102 0.02606 0.00000 0.00001 0.00000 0.00001 0.02608 D103 0.00132 0.00000 0.00002 -0.00001 0.00001 0.00133 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10732 0.00000 -0.00003 0.00000 -0.00003 3.10729 D107 -3.13278 0.00000 0.00001 0.00001 0.00002 -3.13276 D108 -0.00187 0.00000 -0.00002 0.00001 -0.00001 -0.00188 D109 3.13984 0.00000 -0.00003 -0.00004 -0.00007 3.13977 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00515 0.00000 -0.00002 -0.00005 -0.00006 0.00509 D112 -3.13459 0.00000 0.00001 -0.00001 0.00000 -3.13459 D113 -3.14079 0.00000 0.00002 0.00006 0.00007 -3.14071 D114 -0.00013 0.00000 0.00001 0.00005 0.00006 -0.00008 D115 -0.00105 0.00000 -0.00001 0.00002 0.00000 -0.00104 D116 3.13961 0.00000 -0.00002 0.00001 -0.00001 3.13959 D117 0.00053 0.00000 0.00001 -0.00002 -0.00001 0.00052 D118 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14123 D119 -3.14012 0.00000 0.00002 -0.00001 0.00001 -3.14011 D120 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D121 3.13205 0.00000 -0.00002 0.00000 -0.00002 3.13203 D122 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00868 0.00000 0.00000 -0.00002 -0.00001 -0.00869 D124 -3.13978 0.00000 0.00003 -0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000543 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-2.215992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991781 7.925829 6.672833 2 9 0 -2.016759 10.808339 2.836428 3 9 0 2.401891 9.484478 -0.008801 4 8 0 1.073530 8.395112 4.459897 5 7 0 1.118802 11.162669 5.088496 6 7 0 2.141128 10.899553 5.933439 7 7 0 2.716685 12.529525 4.474805 8 7 0 -0.509360 7.358178 6.484837 9 7 0 3.786725 4.285075 11.984636 10 6 0 3.070493 11.743724 5.526220 11 6 0 1.482749 12.129573 4.227379 12 6 0 -0.105879 10.394546 5.141433 13 6 0 -0.065441 9.168517 4.188051 14 6 0 -1.363919 8.315508 4.368336 15 6 0 -1.368361 7.099382 3.430933 16 6 0 -1.496648 7.856749 5.796990 17 6 0 -2.208073 7.236805 8.038182 18 6 0 -0.889395 7.009014 7.764238 19 6 0 2.996940 4.748203 11.272943 20 6 0 0.111145 6.432771 8.681728 21 6 0 -0.107087 6.404223 10.064323 22 6 0 0.833463 5.849865 10.917507 23 6 0 2.017895 5.320692 10.392534 24 6 0 2.251742 5.352414 9.013690 25 6 0 1.301970 5.905619 8.169070 26 6 0 0.056806 9.654393 2.746408 27 6 0 1.182323 9.332509 1.990211 28 6 0 1.304662 9.809611 0.695283 29 6 0 0.340822 10.608873 0.103135 30 6 0 -0.787671 10.936504 0.846342 31 6 0 -0.908144 10.458278 2.139710 32 1 0 4.036024 11.799004 6.008494 33 1 0 0.825791 12.505616 3.456319 34 1 0 0.919325 7.960231 5.317055 35 1 0 -2.220502 8.950611 4.131648 36 1 0 -2.756264 7.023237 8.943548 37 1 0 -1.009942 6.833411 10.484812 38 1 0 0.659406 5.833121 11.987216 39 1 0 3.170924 4.943430 8.610118 40 1 0 1.477245 5.927092 7.099982 41 1 0 1.958724 8.715678 2.422241 42 1 0 0.471846 10.964919 -0.911414 43 1 0 -1.573634 11.558438 0.434903 44 1 0 -0.944837 11.045738 4.893595 45 1 0 -0.216024 10.058746 6.172994 46 1 0 -0.485760 6.482518 3.612068 47 1 0 -2.261968 6.493570 3.598032 48 1 0 -1.360972 7.421114 2.387132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896686 0.000000 3 F 8.727275 5.419631 0.000000 4 O 4.652319 4.243725 4.787538 0.000000 5 N 5.466640 3.876738 5.517706 2.838408 0.000000 6 N 5.978001 5.185346 6.113972 3.095694 1.352150 7 N 7.655843 5.296437 5.429008 4.448994 2.190466 8 N 2.553426 5.242780 7.427239 2.771490 4.367474 9 N 9.349786 12.646071 13.145117 8.993082 10.098310 10 C 7.255496 5.830099 6.015619 4.042043 2.082865 11 C 6.608565 3.990859 5.078048 3.764005 1.344948 12 C 4.094897 3.022538 5.800177 2.419347 1.446602 13 C 4.035081 2.885055 4.878640 1.403322 2.487946 14 C 2.848244 2.997857 5.891277 2.440467 3.845629 15 C 3.718659 3.811852 5.633405 2.949664 5.044184 16 C 1.734156 4.212757 7.180203 2.946772 4.274534 17 C 1.718467 6.312741 9.542418 4.991464 5.931370 18 C 2.540028 6.323695 8.796625 4.085708 5.333413 19 C 8.192869 11.534175 12.250066 7.963482 9.106050 20 C 3.986607 7.605334 9.491351 4.754033 6.024834 21 C 4.705204 8.676724 10.828239 6.063587 6.993173 22 C 6.079423 9.900205 11.621299 6.945261 7.892064 23 C 6.761639 10.172877 11.210367 6.748337 7.941654 24 C 6.292584 9.281475 9.924810 5.602073 7.102799 25 C 4.975568 7.967917 8.994200 4.473000 6.095906 26 C 5.262948 2.374735 3.622082 2.357024 2.981293 27 C 6.428751 3.623297 2.346591 2.643841 3.599012 28 C 7.598629 4.076002 1.343636 4.028219 4.600612 29 C 7.840019 3.615089 2.350489 4.941556 5.075999 30 C 6.918834 2.342547 3.607347 4.793801 4.656357 31 C 5.595002 1.355355 4.064568 3.683335 3.646919 32 H 8.051887 6.905041 6.650959 4.770850 3.124341 33 H 6.774531 3.368249 4.859879 4.238490 2.133862 34 H 4.139574 4.783912 5.734638 0.973458 3.216775 35 H 2.846519 2.273820 6.228551 3.356631 4.118217 36 H 2.454850 7.222934 10.621150 6.054130 6.856563 37 H 4.433086 8.678220 11.348334 6.563488 7.238387 38 H 6.778884 10.754142 12.659901 7.962150 8.729689 39 H 7.115245 9.728551 9.772323 5.791157 7.435856 40 H 4.914225 7.362916 8.002797 3.636503 5.620127 41 H 6.572587 4.511679 2.587937 2.244632 3.715125 42 H 8.874322 4.501555 2.594511 5.984723 6.037928 43 H 7.356546 2.554669 4.505883 5.763218 5.390897 44 H 4.133945 2.331804 6.137720 3.359721 2.076118 45 H 3.536100 3.864868 6.737792 2.713914 2.043658 46 H 4.210888 4.653848 5.519147 2.609255 5.163165 47 H 3.469639 4.388325 6.611078 3.934999 5.954122 48 H 4.613188 3.479255 4.914988 3.342428 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261789 0.000000 8 N 4.457630 6.417977 0.000000 9 N 9.114620 11.203281 7.625490 0.000000 10 C 1.319914 1.359462 5.741717 9.892198 0.000000 11 C 2.203873 1.320522 5.641882 11.270293 2.087295 12 C 2.435435 3.601305 3.344706 9.965311 3.472417 13 C 3.303303 4.372508 2.957975 9.973662 4.272759 14 C 4.627331 5.866908 2.475142 10.039002 5.723406 15 C 5.746334 6.874861 3.182953 10.375986 6.757482 16 C 4.744542 6.429244 1.302476 8.885823 6.003388 17 C 6.063102 8.060011 2.305046 7.760465 7.381431 18 C 5.260436 7.368868 1.379568 6.862777 6.565586 19 C 8.190349 10.336449 6.483214 1.159636 9.053593 20 C 5.623706 7.852226 2.463278 5.388106 6.849905 21 C 6.505895 8.759893 3.726200 4.831166 7.694262 22 C 7.214588 9.469572 4.871011 3.508431 8.295050 23 C 7.142997 9.352812 5.080203 2.595391 8.126765 24 C 6.345938 8.504620 4.247572 3.510257 7.326776 25 C 5.535487 7.715254 2.868360 4.833085 6.647993 26 C 4.006493 4.281203 4.423686 11.317540 4.601627 27 C 4.350171 4.329940 5.192440 11.495566 4.677874 28 C 5.415342 4.865853 6.543633 12.811348 5.495171 29 C 6.108850 5.333397 7.212208 13.893694 6.176475 30 C 5.870075 5.289987 6.683899 13.756024 6.118684 31 C 4.887245 4.783526 5.352549 12.532869 5.380556 32 H 2.098875 2.150934 6.372469 9.603934 1.080691 33 H 3.231977 2.147875 6.119695 12.209694 3.147008 34 H 3.242275 4.981800 1.940960 8.135440 4.357304 35 H 5.105746 6.107552 3.316828 10.932677 6.143366 36 H 6.933327 8.957792 3.347540 7.717283 8.240888 37 H 6.868606 9.080399 4.065189 5.634847 8.083858 38 H 8.031964 10.271833 5.828206 3.489496 9.082568 39 H 6.610635 8.651935 4.887977 3.492852 7.467564 40 H 5.150430 7.212481 2.524483 5.647102 6.232846 41 H 4.138973 4.396925 4.943575 10.696318 4.476581 42 H 7.045764 6.041411 8.287091 14.896874 6.985888 43 H 6.668394 5.972491 7.441543 14.663955 6.893747 44 H 3.259728 3.972877 4.039776 10.880125 4.124352 45 H 2.514061 4.193969 2.734293 9.117701 3.749488 46 H 5.639105 6.896829 3.003355 9.653123 6.632586 47 H 6.652373 7.873275 3.486090 10.573518 7.727688 48 H 6.077873 6.861598 4.185736 11.333385 6.940945 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341601 1.553616 0.000000 14 C 4.761353 2.550048 1.564024 0.000000 15 C 5.836607 3.921451 2.559716 1.535482 0.000000 16 C 5.440359 2.967222 2.521462 1.506362 2.487627 17 C 7.216895 4.773018 4.811017 3.917137 4.685162 18 C 6.660073 4.353714 4.258105 3.669366 4.360631 19 C 10.315880 8.894048 8.894551 8.911585 9.277986 20 C 7.360441 5.317561 5.263898 4.932126 5.495831 21 C 8.329294 6.336996 6.494122 6.138151 6.787924 22 C 9.198594 7.409421 7.556921 7.334816 7.903045 23 C 9.200890 7.604503 7.592210 7.529711 7.943195 24 C 8.332467 6.780549 6.574098 6.590315 6.879260 25 C 7.369344 5.594559 5.325864 5.230690 5.568275 26 C 3.217625 2.512059 1.526222 2.538054 3.004622 27 C 3.594266 3.566173 2.532648 3.629479 3.683548 28 C 4.229615 4.701067 3.806260 4.779643 4.687662 29 C 4.541576 5.062601 4.350427 5.133966 5.129529 30 C 4.243775 4.382507 3.848950 4.427880 4.662705 31 C 3.587194 3.107738 2.563071 3.125055 3.627842 32 H 3.130632 4.458661 5.201489 6.632062 7.611678 33 H 1.080526 2.857313 3.530717 4.814936 5.834579 34 H 4.346062 2.647221 1.924674 2.497898 3.087398 35 H 4.881499 2.752498 2.166784 1.092296 2.155039 36 H 8.141631 5.731173 5.870052 4.953903 5.685156 37 H 8.568449 6.484652 6.781888 6.303427 7.067985 38 H 10.026878 8.261780 8.513357 8.264589 8.883988 39 H 8.584812 7.244576 6.919544 7.066005 7.216453 40 H 6.835397 5.128386 4.622343 4.608540 4.788911 41 H 3.890984 3.804628 2.724040 3.871354 3.833976 42 H 5.365216 6.107050 5.433257 6.185885 6.097927 43 H 4.904135 5.065607 4.698137 5.102202 5.376013 44 H 2.740751 1.090562 2.189770 2.811705 4.229950 45 H 3.310524 1.090417 2.180638 2.759227 4.195785 46 H 6.011894 4.217491 2.779031 2.168630 1.091932 47 H 6.795845 4.716823 3.511152 2.172399 1.092457 48 H 5.800245 4.242963 2.824026 2.173733 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431748 0.000000 18 C 2.226539 1.365960 0.000000 19 C 7.735726 6.614301 5.703146 0.000000 20 C 3.596447 2.537596 1.474763 4.228472 0.000000 21 C 4.717080 3.035223 2.503631 3.719967 1.400003 22 C 5.972998 4.411922 3.775576 2.453697 2.420791 23 C 6.316852 5.203198 4.267400 1.435755 2.792717 24 C 5.537985 4.938876 3.764597 2.454509 2.420645 25 C 4.155230 3.756274 2.486655 3.721096 1.399562 26 C 3.866624 6.243178 5.750820 10.267272 6.753504 27 C 4.883268 7.243252 6.559727 10.510842 7.371045 28 C 6.139089 8.536791 7.913744 11.847723 8.752762 29 C 6.585625 8.990699 8.553649 12.890579 9.543838 30 C 5.873368 8.211448 7.955678 12.701667 9.082112 31 C 4.526586 6.845413 6.597961 11.457337 7.748656 32 H 6.796805 7.995126 7.091290 8.860469 7.165704 33 H 5.699511 7.613026 7.191152 11.224569 8.043325 34 H 2.465354 4.208146 3.188257 7.078574 3.782501 35 H 2.119873 4.265946 4.328666 9.791835 5.699064 36 H 3.490302 1.079728 2.208207 6.610690 2.939258 37 H 4.822840 2.753951 2.728900 4.585231 2.160662 38 H 6.860215 5.078153 4.649200 2.674192 3.403883 39 H 6.179591 5.875396 4.633394 2.675634 3.403749 40 H 3.776957 4.022081 2.685661 4.594872 2.150316 41 H 4.905740 7.147591 6.289786 9.754674 6.914217 42 H 7.651037 10.058631 9.631671 13.909788 10.615972 43 H 6.516164 8.768630 8.653588 13.591635 9.855002 44 H 3.360099 5.098251 4.953666 9.792478 6.061726 45 H 2.574911 3.925626 3.505189 8.033336 4.421367 46 H 2.772055 4.808929 4.204835 8.592209 5.104922 47 H 2.698034 4.502248 4.416663 9.466081 5.610645 48 H 3.440249 5.717159 5.413453 10.251511 6.539563 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399464 0.000000 24 C 2.788226 2.425591 1.398892 0.000000 25 C 2.413718 2.788640 2.408003 1.386176 0.000000 26 C 8.008891 9.046794 9.005002 7.912243 6.708875 27 C 8.684971 9.588906 9.348362 8.143345 7.066554 28 C 10.068198 10.972488 10.709611 9.484696 8.432002 29 C 10.821505 11.825460 11.689703 10.520455 9.386358 30 C 10.294461 11.398699 11.425337 10.350153 9.126815 31 C 8.937368 10.065803 10.152123 9.127230 7.871753 32 H 7.919519 8.351471 8.078439 7.333034 6.846542 33 H 9.042288 9.998421 10.057600 9.169843 8.123838 34 H 5.100121 5.985489 5.825333 4.716053 3.535794 35 H 6.793176 8.061589 8.386835 7.535404 6.162837 36 H 2.942355 4.261392 5.271699 5.279838 4.279971 37 H 1.084509 2.133713 3.385946 3.872484 3.401235 38 H 2.147368 1.083907 2.156639 3.407121 3.872517 39 H 3.872206 3.407255 2.156109 1.083990 2.147863 40 H 3.394860 3.872198 3.391300 2.142983 1.083573 41 H 8.246927 9.035964 8.663428 7.405714 6.430692 42 H 11.899660 12.892553 12.728975 11.540188 10.427886 43 H 11.020091 12.176490 12.286698 11.258056 10.002040 44 H 6.998708 8.151501 8.473031 7.720572 6.495976 45 H 5.339462 6.428570 6.726371 6.025694 4.851505 46 H 6.463831 7.450506 7.320713 6.160242 4.929002 47 H 6.816481 7.973128 8.115302 7.141791 5.825954 48 H 7.845097 8.947160 8.939517 7.825758 6.543607 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405900 1.385436 0.000000 29 C 2.824640 2.428638 1.385079 0.000000 30 C 2.442786 2.786057 2.381294 1.390394 0.000000 31 C 1.394791 2.379024 2.720964 2.393790 1.384202 32 H 5.574472 5.511243 6.296684 7.067121 7.117566 33 H 3.037234 3.513573 3.888583 3.882869 3.446353 34 H 3.197241 3.608352 4.992942 5.876643 5.635540 35 H 2.756869 4.038664 4.997325 5.053625 4.097562 36 H 7.296635 8.318299 9.606710 10.030037 9.206181 37 H 8.305346 9.121938 10.490474 11.129146 10.477828 38 H 10.017873 10.604682 11.989020 12.811741 12.339272 39 H 8.140884 8.187901 9.476670 10.605446 10.576560 40 H 5.904577 6.147650 7.491590 8.495081 8.326588 41 H 2.145592 1.081633 2.146363 3.402947 3.867585 42 H 3.907608 3.404257 2.147043 1.083165 2.162614 43 H 3.409806 3.868984 3.377984 2.162611 1.083430 44 H 2.747643 3.986176 4.920780 4.979185 4.051776 45 H 3.461130 4.469727 5.690331 6.120123 5.428670 46 H 3.332346 3.679044 4.773132 5.479293 5.251512 47 H 4.011580 4.744238 5.669473 5.993708 5.430010 48 H 2.669589 3.206139 3.958898 4.274875 3.880809 31 32 33 34 35 31 C 0.000000 32 H 6.419489 0.000000 33 H 2.988576 4.161550 0.000000 34 H 4.435697 4.992803 4.912394 0.000000 35 H 2.821907 7.126010 4.730120 3.499222 0.000000 36 H 7.842657 8.806684 8.543845 5.247796 5.211161 37 H 9.098943 8.375937 9.216482 5.630054 6.805196 38 H 10.991937 9.096067 10.831717 7.005941 8.928750 39 H 9.429662 7.383478 9.447114 5.001505 8.073516 40 H 7.129238 6.497542 7.548355 2.761115 5.623701 41 H 3.366811 5.165586 4.088580 3.167175 4.521415 42 H 3.386800 7.828422 4.645010 6.929806 6.061241 43 H 2.135321 7.911450 3.972825 6.557236 4.570024 44 H 2.816086 5.159398 2.707791 3.629707 2.568549 45 H 4.111695 4.597333 3.801693 2.534840 3.068060 46 H 4.260623 7.379323 6.166209 2.657984 3.061172 47 H 4.436039 8.580365 6.760106 3.902148 2.514659 48 H 3.080687 7.836310 5.637132 3.751646 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336915 0.000000 38 H 4.727271 2.458560 0.000000 39 H 6.290336 4.956424 4.301635 0.000000 40 H 4.745827 4.297044 4.956082 2.473186 0.000000 41 H 8.223315 8.795508 10.074032 7.347728 5.467110 42 H 11.094045 12.212249 13.883270 11.584599 9.516985 43 H 9.714098 11.119546 13.085170 11.537040 9.243549 44 H 5.988648 7.000689 8.947873 8.245617 6.077431 45 H 4.831471 5.442874 7.240682 6.601322 4.560377 46 H 5.819987 6.901631 8.477985 6.381272 4.040722 47 H 5.394388 7.007910 8.907808 7.552500 5.154248 48 H 6.715038 8.126564 9.938071 8.087184 5.700749 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950591 2.519687 0.000000 44 H 4.468494 5.975923 4.531907 0.000000 45 H 4.538888 7.175176 6.084231 1.772620 0.000000 46 H 3.518265 6.439783 6.086280 4.761937 4.406870 47 H 4.912687 6.913885 6.010996 4.912795 4.850443 48 H 3.563357 5.176696 4.579724 4.426446 4.754025 46 47 48 46 H 0.000000 47 H 1.776298 0.000000 48 H 1.774098 1.771555 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322655 0.0729783 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5503172928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5078643084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000229 0.000014 -0.000036 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 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 -0.000002263 0.000000103 0.000001325 2 9 -0.000002079 0.000002586 0.000000678 3 9 -0.000001917 -0.000001577 -0.000001639 4 8 -0.000004722 0.000000851 0.000006549 5 7 -0.000001300 -0.000002975 -0.000002840 6 7 0.000002047 0.000003335 -0.000003870 7 7 0.000000777 -0.000000610 0.000004219 8 7 0.000001879 0.000000479 0.000002628 9 7 -0.000004368 -0.000001770 -0.000003961 10 6 -0.000000219 -0.000004508 -0.000003073 11 6 0.000005864 -0.000002250 0.000002274 12 6 -0.000001633 -0.000001948 0.000003662 13 6 0.000008946 0.000007085 0.000002401 14 6 -0.000002426 -0.000006548 -0.000000726 15 6 0.000007138 0.000001992 0.000000572 16 6 -0.000000213 0.000001507 -0.000001717 17 6 0.000005094 0.000002627 -0.000002178 18 6 -0.000003155 -0.000002487 0.000000360 19 6 0.000006552 -0.000003504 -0.000001114 20 6 -0.000001100 0.000001151 0.000000182 21 6 0.000000837 -0.000000577 -0.000001217 22 6 0.000000172 -0.000003088 -0.000003040 23 6 -0.000003599 -0.000000750 0.000001729 24 6 0.000003181 0.000001640 -0.000001040 25 6 0.000000597 -0.000002655 0.000001405 26 6 0.000002880 -0.000005471 -0.000001136 27 6 0.000000190 -0.000001284 -0.000000346 28 6 0.000000255 0.000002147 0.000006054 29 6 -0.000001573 0.000002670 -0.000000633 30 6 0.000000556 0.000000588 -0.000004750 31 6 -0.000002397 0.000001941 0.000004002 32 1 0.000001318 -0.000000323 0.000000517 33 1 -0.000000137 -0.000001863 0.000001635 34 1 0.000001281 0.000000579 -0.000003631 35 1 -0.000004614 0.000006092 -0.000001818 36 1 -0.000000151 0.000001463 -0.000000080 37 1 0.000001660 -0.000000840 0.000000308 38 1 -0.000000718 -0.000001632 -0.000002016 39 1 -0.000002801 -0.000002730 -0.000001076 40 1 -0.000000991 -0.000001920 -0.000000288 41 1 -0.000001371 0.000001162 -0.000001376 42 1 -0.000001107 0.000001950 0.000001009 43 1 0.000000479 0.000002680 0.000000009 44 1 0.000000457 0.000002344 0.000000071 45 1 0.000002644 -0.000000483 0.000001273 46 1 -0.000004633 0.000001673 0.000000052 47 1 -0.000003599 0.000000981 0.000002899 48 1 -0.000001716 0.000002165 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008946 RMS 0.000002734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006933 RMS 0.000001591 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= 4.09D-11 DEPred=-2.22D-09 R=-1.85D-02 Trust test=-1.85D-02 RLast= 5.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00083 0.00136 0.00277 0.00315 Eigenvalues --- 0.00480 0.00765 0.00786 0.00831 0.00976 Eigenvalues --- 0.01122 0.01452 0.01508 0.01611 0.01701 Eigenvalues --- 0.01723 0.01857 0.01959 0.01981 0.02066 Eigenvalues --- 0.02150 0.02163 0.02187 0.02230 0.02272 Eigenvalues --- 0.02291 0.02367 0.02437 0.02556 0.02654 Eigenvalues --- 0.02885 0.03025 0.03323 0.03926 0.04353 Eigenvalues --- 0.04467 0.04693 0.04964 0.05095 0.05221 Eigenvalues --- 0.05326 0.05452 0.05609 0.05966 0.06217 Eigenvalues --- 0.07036 0.07475 0.07865 0.08394 0.10454 Eigenvalues --- 0.10608 0.11728 0.12121 0.12897 0.13538 Eigenvalues --- 0.13748 0.14137 0.14572 0.14791 0.14950 Eigenvalues --- 0.15110 0.15592 0.15774 0.15902 0.15969 Eigenvalues --- 0.16679 0.17067 0.17496 0.18133 0.18780 Eigenvalues --- 0.19618 0.20683 0.20723 0.21078 0.21737 Eigenvalues --- 0.22168 0.22264 0.22423 0.22648 0.23280 Eigenvalues --- 0.23682 0.24390 0.24701 0.24996 0.25331 Eigenvalues --- 0.26732 0.27542 0.28090 0.28337 0.29094 Eigenvalues --- 0.29844 0.30308 0.31356 0.31797 0.32538 Eigenvalues --- 0.32688 0.33313 0.33967 0.34402 0.34522 Eigenvalues --- 0.34591 0.35057 0.35152 0.35292 0.35517 Eigenvalues --- 0.35678 0.35750 0.35808 0.36057 0.36289 Eigenvalues --- 0.36365 0.37023 0.38067 0.38204 0.39123 Eigenvalues --- 0.40099 0.40905 0.41327 0.42725 0.43736 Eigenvalues --- 0.44903 0.45201 0.45644 0.46172 0.46780 Eigenvalues --- 0.47633 0.48151 0.48477 0.49375 0.50261 Eigenvalues --- 0.50836 0.51553 0.52905 0.54664 0.59906 Eigenvalues --- 0.61299 0.64703 1.22033 Eigenvalue 1 is 2.12D-11 Eigenvector: D17 D19 D18 D14 D16 1 0.31750 0.30390 0.30161 0.27294 0.25934 D15 D74 D76 D73 D75 1 0.25705 0.23902 0.22815 0.19694 0.18607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-1.31812976D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01458 0.01085 0.51637 0.41662 0.04159 Iteration 1 RMS(Cart)= 0.00010586 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 -0.00001 -0.00001 -0.00002 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 -0.00001 2.55519 R8 2.54158 0.00000 -0.00001 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46132 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 -0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93591 0.00000 -0.00002 0.00000 -0.00002 2.93589 R19 2.06086 0.00000 0.00000 0.00000 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95558 0.00000 0.00002 0.00000 0.00002 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 -0.00001 2.84661 R25 2.06414 0.00001 0.00002 0.00000 0.00002 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00001 0.00000 0.00001 2.06445 R28 2.06412 0.00000 0.00001 0.00000 0.00001 2.06412 R29 2.58129 0.00000 -0.00001 0.00000 -0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04943 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 -0.00001 0.00000 -0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63577 0.00001 0.00001 0.00000 0.00001 2.63578 R45 2.61809 0.00000 -0.00001 0.00000 -0.00001 2.61809 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 -0.00001 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61576 0.00000 0.00001 0.00000 0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 -0.00001 0.00000 0.00000 1.56290 A2 1.86315 0.00000 0.00001 0.00000 0.00001 1.86317 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00001 2.25784 A6 1.78761 0.00000 0.00001 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14427 0.00000 -0.00002 0.00000 -0.00002 2.14425 A14 2.20985 0.00000 0.00002 0.00000 0.00002 2.20987 A15 1.95469 -0.00001 -0.00003 0.00000 -0.00003 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85840 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93027 0.00000 0.00002 0.00000 0.00002 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89776 0.00000 0.00002 0.00000 0.00002 1.89778 A21 1.91470 0.00000 -0.00002 0.00000 -0.00002 1.91469 A22 1.92934 0.00000 0.00000 -0.00001 0.00000 1.92934 A23 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90764 0.00000 0.00003 0.00000 0.00003 1.90767 A26 1.92731 0.00000 -0.00004 0.00000 -0.00003 1.92727 A27 1.94334 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92684 0.00000 -0.00002 0.00000 -0.00002 1.92683 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91510 0.00000 -0.00001 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00001 0.00000 0.00001 1.90282 A32 1.88966 0.00000 0.00002 0.00000 0.00002 1.88968 A33 1.92178 0.00000 0.00001 0.00000 0.00001 1.92179 A34 1.92644 0.00000 -0.00003 0.00000 -0.00003 1.92641 A35 1.92846 0.00000 0.00001 0.00000 0.00001 1.92847 A36 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A37 1.89595 0.00000 0.00002 0.00000 0.00002 1.89597 A38 1.89130 0.00000 0.00001 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 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0.00096 D123 -0.00869 0.00000 0.00002 0.00000 0.00002 -0.00867 D124 -3.13976 0.00000 0.00002 -0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000656 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.326214D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925931 6.672868 2 9 0 -2.016732 10.808395 2.836425 3 9 0 2.401833 9.484270 -0.008820 4 8 0 1.073534 8.395174 4.459975 5 7 0 1.118793 11.162714 5.088461 6 7 0 2.141115 10.899682 5.933430 7 7 0 2.716638 12.529595 4.474726 8 7 0 -0.509363 7.358216 6.484852 9 7 0 3.786703 4.284890 11.984548 10 6 0 3.070461 11.743854 5.526177 11 6 0 1.482725 12.129580 4.227298 12 6 0 -0.105882 10.394587 5.141456 13 6 0 -0.065431 9.168559 4.188087 14 6 0 -1.363913 8.315531 4.368347 15 6 0 -1.368305 7.099387 3.430977 16 6 0 -1.496648 7.856799 5.797005 17 6 0 -2.208052 7.236926 8.038218 18 6 0 -0.889390 7.009071 7.764259 19 6 0 2.996935 4.748084 11.272883 20 6 0 0.111147 6.432795 8.681737 21 6 0 -0.107139 6.404079 10.064316 22 6 0 0.833396 5.849665 10.917479 23 6 0 2.017887 5.320630 10.392511 24 6 0 2.251793 5.352519 9.013682 25 6 0 1.302019 5.905743 8.169079 26 6 0 0.056813 9.654384 2.746427 27 6 0 1.182308 9.332438 1.990227 28 6 0 1.304648 9.809503 0.695289 29 6 0 0.340833 10.608787 0.103125 30 6 0 -0.787645 10.936472 0.846327 31 6 0 -0.908124 10.458285 2.139716 32 1 0 4.035975 11.799211 6.008477 33 1 0 0.825753 12.505537 3.456206 34 1 0 0.919298 7.960261 5.317107 35 1 0 -2.220499 8.950630 4.131615 36 1 0 -2.756244 7.023407 8.943595 37 1 0 -1.010031 6.833164 10.484826 38 1 0 0.659267 5.832774 11.987173 39 1 0 3.170995 4.943597 8.610100 40 1 0 1.477325 5.927299 7.099998 41 1 0 1.958692 8.715593 2.422259 42 1 0 0.471858 10.964806 -0.911433 43 1 0 -1.573583 11.558427 0.434871 44 1 0 -0.944853 11.045776 4.893638 45 1 0 -0.215967 10.058788 6.173024 46 1 0 -0.485706 6.482540 3.612146 47 1 0 -2.261907 6.493568 3.598104 48 1 0 -1.360923 7.421086 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896692 0.000000 3 F 8.727218 5.419635 0.000000 4 O 4.652287 4.243736 4.787551 0.000000 5 N 5.466610 3.876690 5.517757 2.838366 0.000000 6 N 5.977998 5.185312 6.114058 3.095700 1.352147 7 N 7.655812 5.296352 5.429115 4.448983 2.190466 8 N 2.553428 5.242797 7.427176 2.771456 4.367494 9 N 9.349802 12.646111 13.145048 8.993048 10.098426 10 C 7.255485 5.830041 6.015727 4.042049 2.082865 11 C 6.608523 3.990771 5.078102 3.763956 1.344946 12 C 4.094853 3.022540 5.800230 2.419317 1.446602 13 C 4.035061 2.885070 4.878637 1.403314 2.487913 14 C 2.848249 2.997888 5.891213 2.440468 3.845626 15 C 3.718692 3.811915 5.633278 2.949658 5.044159 16 C 1.734157 4.212771 7.180142 2.946750 4.274534 17 C 1.718465 6.312737 9.542349 4.991409 5.931338 18 C 2.540032 6.323710 8.796564 4.085664 5.333427 19 C 8.192888 11.534212 12.249997 7.963444 9.106150 20 C 3.986614 7.605354 9.491287 4.753987 6.024874 21 C 4.705215 8.676806 10.828232 6.063587 6.993329 22 C 6.079432 9.900286 11.621290 6.945260 7.892236 23 C 6.761656 10.172912 11.210308 6.748304 7.941741 24 C 6.292599 9.281454 9.924688 5.601990 7.102775 25 C 4.975583 7.967892 8.994081 4.472910 6.095861 26 C 5.262921 2.374748 3.622078 2.357027 2.981272 27 C 6.428710 3.623307 2.346590 2.643852 3.599028 28 C 7.598585 4.076005 1.343637 4.028226 4.600618 29 C 7.839992 3.615091 2.350487 4.941566 5.075986 30 C 6.918822 2.342551 3.607345 4.793812 4.656328 31 C 5.594985 1.355356 4.064570 3.683340 3.646877 32 H 8.051888 6.904990 6.651108 4.770889 3.124341 33 H 6.774450 3.368106 4.859885 4.238399 2.133847 34 H 4.139530 4.783923 5.734633 0.973454 3.216796 35 H 2.846548 2.273836 6.228477 3.356636 4.118221 36 H 2.454837 7.222918 10.621081 6.054072 6.856518 37 H 4.433109 8.678361 11.348383 6.563532 7.238622 38 H 6.778879 10.754253 12.659930 7.962174 8.729928 39 H 7.115255 9.728499 9.772160 5.791050 7.435784 40 H 4.914242 7.362852 8.002629 3.636369 5.620000 41 H 6.572542 4.511691 2.587931 2.244651 3.715167 42 H 8.874294 4.501553 2.594514 5.984735 6.037916 43 H 7.356554 2.554680 4.505876 5.763233 5.390860 44 H 4.133879 2.331823 6.137810 3.359708 2.076118 45 H 3.536100 3.864913 6.737815 2.713847 2.043652 46 H 4.210909 4.653902 5.519028 2.609256 5.163134 47 H 3.469659 4.388394 6.610952 3.934984 5.954093 48 H 4.613220 3.479337 4.914855 3.342451 5.238872 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457699 6.418010 0.000000 9 N 9.114793 11.203464 7.625495 0.000000 10 C 1.319911 1.359458 5.741779 9.892406 0.000000 11 C 2.203864 1.320521 5.641886 11.270421 2.087289 12 C 2.435435 3.601307 3.344706 9.965366 3.472418 13 C 3.303310 4.372486 2.957963 9.973663 4.272756 14 C 4.627369 5.866903 2.475136 10.038995 5.723429 15 C 5.746351 6.874833 3.182912 10.375889 6.757484 16 C 4.744583 6.429248 1.302479 8.885832 6.003418 17 C 6.063099 8.059987 2.305038 7.760484 7.381426 18 C 5.260490 7.368898 1.379568 6.862787 6.565638 19 C 8.190503 10.336605 6.483221 1.159633 9.053775 20 C 5.623792 7.852292 2.463278 5.388114 6.849996 21 C 6.506098 8.760090 3.726222 4.831175 7.694482 22 C 7.214814 9.469801 4.871028 3.508443 8.295304 23 C 7.143137 9.352946 5.080212 2.595390 8.126926 24 C 6.345961 8.504623 4.247562 3.510246 7.326805 25 C 5.535489 7.715232 2.868345 4.833076 6.647997 26 C 4.006504 4.281183 4.423659 11.317527 4.601627 27 C 4.350221 4.329979 5.192394 11.495524 4.677926 28 C 5.415376 4.865878 6.543583 12.811296 5.495206 29 C 6.108854 5.333371 7.212176 13.893664 6.176466 30 C 5.870060 5.289926 6.683884 13.756022 6.118647 31 C 4.887224 4.783461 5.352536 12.532873 5.380515 32 H 2.098876 2.150930 6.372556 9.604196 1.080692 33 H 3.231963 2.147885 6.119652 12.209785 3.147007 34 H 3.242358 4.981852 1.940917 8.135424 4.357383 35 H 5.105783 6.107540 3.316850 10.932710 6.143384 36 H 6.933306 8.957753 3.347535 7.717319 8.240865 37 H 6.868879 9.080677 4.065236 5.634849 8.084151 38 H 8.032262 10.272149 5.828225 3.489528 9.082907 39 H 6.610610 8.651885 4.887954 3.492834 7.467542 40 H 5.150349 7.212369 2.524452 5.647084 6.232761 41 H 4.139063 4.397012 4.943524 10.696266 4.476684 42 H 7.045766 6.041384 8.287057 14.896838 6.985877 43 H 6.668364 5.972403 7.441546 14.663970 6.893687 44 H 3.259710 3.972873 4.039766 10.880174 4.124338 45 H 2.514030 4.193957 2.734303 9.117734 3.749462 46 H 5.639122 6.896806 3.003299 9.652992 6.632592 47 H 6.652383 7.873246 3.486020 10.573380 7.727686 48 H 6.077904 6.861581 4.185709 11.333295 6.940958 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341552 1.553606 0.000000 14 C 4.761324 2.550061 1.564035 0.000000 15 C 5.836552 3.921453 2.559721 1.535477 0.000000 16 C 5.440340 2.967211 2.521451 1.506359 2.487617 17 C 7.216856 4.772962 4.810981 3.917130 4.685164 18 C 6.660078 4.353699 4.258087 3.669363 4.360603 19 C 10.315987 8.894091 8.894549 8.911581 9.277900 20 C 7.360476 5.317563 5.263883 4.932121 5.495780 21 C 8.329455 6.337090 6.494163 6.138175 6.787871 22 C 9.198776 7.409521 7.556961 7.334834 7.902975 23 C 9.200981 7.604539 7.592209 7.529711 7.943125 24 C 8.332436 6.780502 6.574044 6.590288 6.879190 25 C 7.369291 5.594498 5.325804 5.230663 5.568216 26 C 3.217576 2.512078 1.526222 2.538033 3.004593 27 C 3.594265 3.566209 2.532647 3.629435 3.683464 28 C 4.229605 4.701099 3.806254 4.779595 4.687579 29 C 4.541533 5.062629 4.350428 5.133936 5.129487 30 C 4.243707 4.382530 3.848957 4.427871 4.662703 31 C 3.587113 3.107747 2.563074 3.125049 3.627853 32 H 3.130627 4.458663 5.201507 6.632107 7.611708 33 H 1.080527 2.857293 3.530620 4.814851 5.834465 34 H 4.346073 2.647223 1.924671 2.497882 3.087348 35 H 4.881470 2.752525 2.166795 1.092306 2.155047 36 H 8.141580 5.731102 5.870009 4.953894 5.685166 37 H 8.568694 6.484815 6.781981 6.303488 7.067958 38 H 10.027139 8.261926 8.513424 8.264614 8.883910 39 H 8.584729 7.244495 6.919462 7.065960 7.216370 40 H 6.835256 5.128264 4.622239 4.608492 4.788854 41 H 3.891017 3.804671 2.724042 3.871306 3.833868 42 H 5.365175 6.107078 5.433258 6.185854 6.097884 43 H 4.904052 5.065630 4.698151 5.102212 5.376042 44 H 2.740762 1.090565 2.189778 2.811722 4.229974 45 H 3.310526 1.090418 2.180629 2.759272 4.195803 46 H 6.011838 4.217484 2.779036 2.168627 1.091926 47 H 6.795792 4.716814 3.511149 2.172376 1.092462 48 H 5.800202 4.242990 2.824056 2.173737 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614323 5.703159 0.000000 20 C 3.596452 2.537602 1.474765 4.228482 0.000000 21 C 4.717104 3.035217 2.503636 3.719977 1.400000 22 C 5.973018 4.411921 3.775581 2.453710 2.420791 23 C 6.316865 5.203215 4.267412 1.435757 2.792726 24 C 5.537981 4.938900 3.764605 2.454499 2.420651 25 C 4.155225 3.756297 2.486662 3.721090 1.399564 26 C 3.866598 6.243137 5.750793 10.267255 6.753479 27 C 4.883225 7.243198 6.559682 10.510798 7.370999 28 C 6.139041 8.536734 7.913695 11.847670 8.752711 29 C 6.585594 8.990660 8.553618 12.890547 9.543806 30 C 5.873353 8.211424 7.955665 12.701663 9.082101 31 C 4.526572 6.845384 6.597948 11.457339 7.748646 32 H 6.796856 7.995134 7.091364 8.860699 7.165823 33 H 5.699443 7.612954 7.191118 11.224640 8.043321 34 H 2.465320 4.208084 3.188208 7.078554 3.782458 35 H 2.119894 4.265968 4.328696 9.791870 5.699094 36 H 3.490294 1.079728 2.208207 6.610729 2.939272 37 H 4.822892 2.753937 2.728916 4.585234 2.160664 38 H 6.860235 5.078130 4.649195 2.674220 3.403876 39 H 6.179575 5.875419 4.633396 2.675618 3.403750 40 H 3.776941 4.022111 2.685668 4.594858 2.150317 41 H 4.905692 7.147531 6.289734 9.754620 6.914163 42 H 7.651004 10.058591 9.631639 13.909752 10.615938 43 H 6.516168 8.768626 8.653594 13.591648 9.855009 44 H 3.360078 5.098175 4.953638 9.792516 6.061717 45 H 2.574935 3.925590 3.505183 8.033360 4.421365 46 H 2.772040 4.808917 4.204788 8.592090 5.104847 47 H 2.697997 4.502232 4.416604 9.465958 5.610561 48 H 3.440246 5.717164 5.413434 10.251433 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008924 9.046826 9.004989 7.912171 6.708800 27 C 8.684980 9.588915 9.348325 8.143247 7.066455 28 C 10.068204 10.972492 10.709566 9.484590 8.431897 29 C 10.821533 11.825486 11.689678 10.520368 9.386273 30 C 10.294513 11.398749 11.425336 10.350091 9.126753 31 C 8.937418 10.065853 10.152126 9.127175 7.871695 32 H 7.919765 8.351761 8.078642 7.333104 6.846583 33 H 9.042411 9.998564 10.057653 9.169776 8.123748 34 H 5.100124 5.985496 5.825313 4.715986 3.535713 35 H 6.793244 8.061651 8.386873 7.535408 6.162839 36 H 2.942335 4.261385 5.271729 5.279887 4.280017 37 H 1.084508 2.133702 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156638 3.407115 3.872505 39 H 3.872198 3.407246 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391297 2.142978 1.083573 41 H 8.246926 9.035961 8.663382 7.405607 6.430584 42 H 11.899687 12.892577 12.728946 11.540097 10.427799 43 H 11.020162 12.176559 12.286714 11.258010 10.001994 44 H 6.998787 8.151588 8.473058 7.720523 6.495913 45 H 5.339560 6.428665 6.726390 6.025624 4.851423 46 H 6.463743 7.450400 7.320613 6.160149 4.928925 47 H 6.816372 7.973002 8.115195 7.141706 5.825883 48 H 7.845060 8.947106 8.939456 7.825691 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442793 2.786062 2.381294 1.390392 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574494 5.511326 6.296750 7.067132 7.117543 33 H 3.037125 3.513514 3.888522 3.882777 3.446228 34 H 3.197237 3.608348 4.992935 5.876642 5.635544 35 H 2.756839 4.038615 4.997265 5.053577 4.097530 36 H 7.296589 8.318242 9.606650 10.029992 9.206150 37 H 8.305435 9.122003 10.490538 11.129236 10.477941 38 H 10.017935 10.604723 11.989059 12.811803 12.339357 39 H 8.140780 8.187767 9.476525 10.605320 10.576462 40 H 5.904456 6.147502 7.491437 8.494950 8.326482 41 H 2.145591 1.081630 2.146355 3.402945 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162608 43 H 3.409819 3.868991 3.377983 2.162605 1.083431 44 H 2.747694 3.986243 4.920850 4.979253 4.051838 45 H 3.461144 4.469738 5.690343 6.120147 5.428705 46 H 3.332325 3.678969 4.773060 5.479262 5.251516 47 H 4.011555 4.744162 5.669399 5.993678 5.430021 48 H 2.669581 3.206065 3.958818 4.274838 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419463 0.000000 33 H 2.988430 4.161550 0.000000 34 H 4.435697 4.992916 4.912355 0.000000 35 H 2.821881 7.126043 4.730031 3.499221 0.000000 36 H 7.842621 8.806672 8.543763 5.247734 5.211177 37 H 9.099052 8.376247 9.216692 5.630096 6.805306 38 H 10.992018 9.096447 10.831938 7.005968 8.928822 39 H 9.429574 7.383501 9.446995 5.001420 8.073497 40 H 7.129137 6.497497 7.548177 2.760984 5.623676 41 H 3.366815 5.165729 4.088554 3.167177 4.521369 42 H 3.386802 7.828430 4.644929 6.929806 6.061190 43 H 2.135332 7.911396 3.972693 6.557246 4.570013 44 H 2.816129 5.159377 2.707796 3.629708 2.568578 45 H 4.111721 4.597299 3.801692 2.534805 3.068145 46 H 4.260638 7.379363 6.166095 2.657930 3.061180 47 H 4.436058 8.580389 6.759997 3.902080 2.514658 48 H 3.080719 7.836352 5.637024 3.751625 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336845 0.000000 38 H 4.727228 2.458532 0.000000 39 H 6.290389 4.956414 4.301632 0.000000 40 H 4.745883 4.297045 4.956070 2.473175 0.000000 41 H 8.223256 8.795558 10.074062 7.347585 5.466950 42 H 11.094001 12.212338 13.883332 11.584468 9.516852 43 H 9.714087 11.119681 13.085274 11.536956 9.243461 44 H 5.988551 7.000838 8.948006 8.245537 6.077317 45 H 4.831419 5.443053 7.240826 6.601215 4.560233 46 H 5.819985 6.901565 8.477868 6.381172 4.040656 47 H 5.394383 7.007814 8.907658 7.552413 5.154200 48 H 6.715048 8.126557 9.938013 8.087100 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468561 5.975992 4.531966 0.000000 45 H 4.538894 7.175201 6.084278 1.772638 0.000000 46 H 3.518159 6.439752 6.086311 4.761949 4.406860 47 H 4.912583 6.913854 6.011043 4.912804 4.850452 48 H 3.563261 5.176656 4.579766 4.426501 4.754066 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322651 0.0729779 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5529176489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5104643899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000231 -0.000001 0.000023 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3246 386. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000243 0.000001423 0.000000498 2 9 0.000000613 0.000001605 0.000000983 3 9 -0.000000929 0.000000232 -0.000000216 4 8 0.000001524 -0.000000553 0.000000100 5 7 0.000001304 -0.000000268 -0.000000413 6 7 0.000002063 -0.000001058 0.000000047 7 7 0.000001792 -0.000000985 -0.000001018 8 7 -0.000000755 -0.000000354 0.000000646 9 7 0.000000844 -0.000003580 -0.000000271 10 6 0.000001021 -0.000000988 0.000001005 11 6 0.000000308 -0.000000356 0.000000671 12 6 -0.000000487 0.000001001 0.000000334 13 6 -0.000000664 0.000000678 -0.000000302 14 6 -0.000000676 0.000001890 -0.000000299 15 6 -0.000002111 0.000001025 -0.000000578 16 6 -0.000000782 0.000000782 0.000001103 17 6 0.000000828 0.000000301 0.000000418 18 6 0.000000364 -0.000000294 0.000000387 19 6 -0.000001520 -0.000001291 -0.000003550 20 6 -0.000000273 -0.000000671 -0.000001327 21 6 0.000000016 -0.000000173 -0.000000308 22 6 -0.000000312 -0.000001421 -0.000000168 23 6 0.000000446 -0.000002242 -0.000000925 24 6 -0.000000345 -0.000001249 -0.000001315 25 6 -0.000000729 -0.000001086 -0.000000552 26 6 -0.000000585 0.000001516 0.000000425 27 6 -0.000000580 0.000000209 -0.000000097 28 6 -0.000001198 0.000000731 -0.000000703 29 6 -0.000000272 0.000001181 0.000000473 30 6 -0.000000016 0.000001008 0.000000977 31 6 -0.000000369 0.000000676 -0.000000001 32 1 0.000001355 -0.000001572 -0.000000224 33 1 0.000001806 0.000000239 0.000001558 34 1 0.000000293 -0.000000576 0.000000145 35 1 -0.000000094 0.000001389 0.000001099 36 1 0.000000218 0.000000702 0.000000192 37 1 0.000000463 -0.000000422 0.000000021 38 1 0.000000419 -0.000001259 -0.000000601 39 1 -0.000000673 -0.000001777 -0.000001387 40 1 -0.000000537 -0.000000833 -0.000000438 41 1 -0.000000140 -0.000000262 -0.000000096 42 1 -0.000000454 0.000001279 0.000000797 43 1 0.000000213 0.000001839 0.000001061 44 1 0.000001120 0.000000242 0.000001282 45 1 0.000000802 0.000000208 0.000000223 46 1 -0.000000707 0.000000429 -0.000000117 47 1 -0.000001225 0.000001645 0.000000286 48 1 -0.000001137 0.000001041 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000000990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002514 RMS 0.000000353 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= -1.99D-09 DEPred=-2.33D-09 R= 8.57D-01 Trust test= 8.57D-01 RLast= 5.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00170 0.00345 0.00371 0.00461 Eigenvalues --- 0.00578 0.00793 0.00804 0.00955 0.01303 Eigenvalues --- 0.01556 0.01588 0.01699 0.01775 0.01859 Eigenvalues --- 0.01870 0.01951 0.01998 0.02022 0.02120 Eigenvalues --- 0.02161 0.02177 0.02207 0.02257 0.02282 Eigenvalues --- 0.02313 0.02351 0.02432 0.02585 0.02751 Eigenvalues --- 0.03055 0.03139 0.03481 0.03993 0.04324 Eigenvalues --- 0.04736 0.04939 0.05071 0.05229 0.05348 Eigenvalues --- 0.05515 0.05549 0.05687 0.06139 0.06532 Eigenvalues --- 0.07114 0.07597 0.08005 0.08434 0.10145 Eigenvalues --- 0.10590 0.12511 0.13137 0.13180 0.13765 Eigenvalues --- 0.13935 0.14197 0.14590 0.14835 0.15098 Eigenvalues --- 0.15218 0.15627 0.15813 0.15889 0.15969 Eigenvalues --- 0.16586 0.17686 0.18317 0.18609 0.19791 Eigenvalues --- 0.20164 0.20495 0.21113 0.21554 0.21838 Eigenvalues --- 0.22126 0.22467 0.22759 0.23106 0.23255 Eigenvalues --- 0.24108 0.24608 0.24712 0.25060 0.25354 Eigenvalues --- 0.26943 0.27375 0.28115 0.28910 0.29473 Eigenvalues --- 0.30389 0.30870 0.31357 0.32565 0.33090 Eigenvalues --- 0.33775 0.33859 0.34266 0.34408 0.34687 Eigenvalues --- 0.34924 0.34983 0.35188 0.35461 0.35581 Eigenvalues --- 0.35620 0.35808 0.35958 0.35988 0.36273 Eigenvalues --- 0.36550 0.37359 0.37854 0.38564 0.39837 Eigenvalues --- 0.40363 0.41253 0.42481 0.42708 0.44702 Eigenvalues --- 0.44872 0.45498 0.45653 0.46371 0.46738 Eigenvalues --- 0.47750 0.48462 0.48755 0.49147 0.50169 Eigenvalues --- 0.50881 0.51487 0.52458 0.54521 0.58281 Eigenvalues --- 0.60700 0.62962 1.25343 Eigenvalue 1 is 7.60D-11 Eigenvector: D74 D76 D97 D83 D80 1 -0.24448 -0.23919 0.19029 -0.18738 0.16896 D13 D35 D65 D50 D34 1 0.16791 -0.16656 -0.15955 0.15918 -0.15831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-5.83744660D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05863 0.01234 0.00845 0.56106 0.35952 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 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-3.13974 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.852727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991763 7.925938 6.672875 2 9 0 -2.016726 10.808400 2.836420 3 9 0 2.401829 9.484255 -0.008829 4 8 0 1.073546 8.395185 4.459982 5 7 0 1.118794 11.162726 5.088460 6 7 0 2.141120 10.899700 5.933429 7 7 0 2.716633 12.529613 4.474722 8 7 0 -0.509363 7.358207 6.484852 9 7 0 3.786689 4.284875 11.984559 10 6 0 3.070459 11.743879 5.526175 11 6 0 1.482719 12.129595 4.227298 12 6 0 -0.105880 10.394595 5.141457 13 6 0 -0.065424 9.168566 4.188090 14 6 0 -1.363907 8.315541 4.368352 15 6 0 -1.368309 7.099397 3.430979 16 6 0 -1.496645 7.856803 5.797010 17 6 0 -2.208048 7.236918 8.038219 18 6 0 -0.889389 7.009058 7.764259 19 6 0 2.996932 4.748071 11.272883 20 6 0 0.111146 6.432781 8.681734 21 6 0 -0.107139 6.404074 10.064315 22 6 0 0.833393 5.849659 10.917480 23 6 0 2.017885 5.320620 10.392512 24 6 0 2.251792 5.352507 9.013683 25 6 0 1.302016 5.905725 8.169079 26 6 0 0.056817 9.654385 2.746427 27 6 0 1.182310 9.332434 1.990224 28 6 0 1.304645 9.809491 0.695281 29 6 0 0.340830 10.608771 0.103116 30 6 0 -0.787648 10.936455 0.846318 31 6 0 -0.908124 10.458278 2.139710 32 1 0 4.035971 11.799244 6.008476 33 1 0 0.825743 12.505557 3.456214 34 1 0 0.919310 7.960264 5.317111 35 1 0 -2.220490 8.950644 4.131625 36 1 0 -2.756241 7.023400 8.943596 37 1 0 -1.010029 6.833164 10.484825 38 1 0 0.659264 5.832777 11.987174 39 1 0 3.170995 4.943584 8.610102 40 1 0 1.477325 5.927277 7.099999 41 1 0 1.958700 8.715596 2.422260 42 1 0 0.471855 10.964790 -0.911442 43 1 0 -1.573586 11.558410 0.434861 44 1 0 -0.944854 11.045779 4.893641 45 1 0 -0.215963 10.058799 6.173025 46 1 0 -0.485712 6.482546 3.612147 47 1 0 -2.261913 6.493582 3.598112 48 1 0 -1.360928 7.421092 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896700 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652293 4.243742 4.787555 0.000000 5 N 5.466611 3.876689 5.517771 2.838365 0.000000 6 N 5.978004 5.185314 6.114072 3.095699 1.352148 7 N 7.655814 5.296348 5.429137 4.448983 2.190468 8 N 2.553425 5.242808 7.427180 2.771466 4.367513 9 N 9.349799 12.646124 13.145065 8.993055 10.098449 10 C 7.255489 5.830039 6.015748 4.042051 2.082866 11 C 6.608522 3.990766 5.078125 3.763958 1.344946 12 C 4.094854 3.022542 5.800238 2.419317 1.446603 13 C 4.035063 2.885073 4.878640 1.403317 2.487913 14 C 2.848250 2.997889 5.891212 2.440475 3.845623 15 C 3.718691 3.811908 5.633273 2.949673 5.044161 16 C 1.734157 4.212778 7.180143 2.946757 4.274539 17 C 1.718465 6.312749 9.542352 4.991415 5.931351 18 C 2.540032 6.323724 8.796568 4.085671 5.333446 19 C 8.192886 11.534221 12.250004 7.963445 9.106167 20 C 3.986612 7.605365 9.491291 4.753991 6.024894 21 C 4.705209 8.676812 10.828234 6.063587 6.993340 22 C 6.079427 9.900294 11.621295 6.945261 7.892249 23 C 6.761654 10.172922 11.210315 6.748306 7.941759 24 C 6.292599 9.281465 9.924695 5.601994 7.102795 25 C 4.975583 7.967905 8.994089 4.472919 6.095886 26 C 5.262924 2.374749 3.622079 2.357031 2.981276 27 C 6.428712 3.623308 2.346590 2.643856 3.599038 28 C 7.598587 4.076003 1.343638 4.028231 4.600632 29 C 7.839994 3.615090 2.350486 4.941571 5.075998 30 C 6.918822 2.342550 3.607343 4.793816 4.656339 31 C 5.594987 1.355356 4.064570 3.683346 3.646885 32 H 8.051892 6.904987 6.651131 4.770891 3.124341 33 H 6.774449 3.368103 4.859921 4.238409 2.133847 34 H 4.139537 4.783932 5.734635 0.973455 3.216805 35 H 2.846548 2.273836 6.228478 3.356640 4.118210 36 H 2.454836 7.222929 10.621083 6.054077 6.856528 37 H 4.433101 8.678366 11.348384 6.563530 7.238628 38 H 6.778872 10.754257 12.659933 7.962172 8.729935 39 H 7.115256 9.728511 9.772168 5.791056 7.435806 40 H 4.914247 7.362870 8.002639 3.636384 5.620031 41 H 6.572547 4.511693 2.587932 2.244655 3.715173 42 H 8.874296 4.501551 2.594513 5.984739 6.037925 43 H 7.356554 2.554677 4.505875 5.763237 5.390868 44 H 4.133874 2.331827 6.137822 3.359709 2.076119 45 H 3.536100 3.864917 6.737823 2.713846 2.043652 46 H 4.210906 4.653898 5.519023 2.609271 5.163140 47 H 3.469653 4.388387 6.610948 3.934997 5.954092 48 H 4.613222 3.479333 4.914851 3.342470 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457724 6.418031 0.000000 9 N 9.114822 11.203498 7.625497 0.000000 10 C 1.319911 1.359457 5.741803 9.892444 0.000000 11 C 2.203864 1.320521 5.641905 11.270448 2.087289 12 C 2.435439 3.601308 3.344721 9.965381 3.472420 13 C 3.303312 4.372487 2.957972 9.973672 4.272759 14 C 4.627370 5.866901 2.475137 10.038999 5.723430 15 C 5.746360 6.874838 3.182909 10.375899 6.757493 16 C 4.744593 6.429254 1.302478 8.885834 6.003427 17 C 6.063116 8.060002 2.305036 7.760479 7.381443 18 C 5.260515 7.368920 1.379568 6.862785 6.565664 19 C 8.190526 10.336632 6.483221 1.159634 9.053805 20 C 5.623819 7.852317 2.463277 5.388114 6.850025 21 C 6.506116 8.760107 3.726219 4.831174 7.694502 22 C 7.214834 9.469821 4.871027 3.508442 8.295327 23 C 7.143161 9.352971 5.080212 2.595390 8.126955 24 C 6.345988 8.504652 4.247563 3.510250 7.326839 25 C 5.535522 7.715264 2.868347 4.833078 6.648035 26 C 4.006508 4.281187 4.423665 11.317538 4.601632 27 C 4.350230 4.329992 5.192400 11.495537 4.677940 28 C 5.415389 4.865897 6.543589 12.811312 5.495225 29 C 6.108865 5.333387 7.212181 13.893679 6.176481 30 C 5.870071 5.289939 6.683889 13.756035 6.118658 31 C 4.887233 4.783469 5.352543 12.532886 5.380524 32 H 2.098873 2.150928 6.372582 9.604241 1.080691 33 H 3.231963 2.147883 6.119671 12.209810 3.147005 34 H 3.242368 4.981861 1.940927 8.135430 4.357395 35 H 5.105777 6.107530 3.316849 10.932711 6.143376 36 H 6.933322 8.957766 3.347533 7.717312 8.240880 37 H 6.868891 9.080687 4.065233 5.634845 8.084164 38 H 8.032275 10.272163 5.828222 3.489526 9.082923 39 H 6.610639 8.651916 4.887957 3.492841 7.467579 40 H 5.150388 7.212406 2.524459 5.647086 6.232804 41 H 4.139070 4.397021 4.943531 10.696280 4.476695 42 H 7.045775 6.041396 8.287062 14.896853 6.985888 43 H 6.668372 5.972411 7.441550 14.663982 6.893695 44 H 3.259714 3.972876 4.039776 10.880185 4.124339 45 H 2.514033 4.193958 2.734322 9.117749 3.749464 46 H 5.639135 6.896816 3.003294 9.653002 6.632606 47 H 6.652389 7.873248 3.486011 10.573385 7.727692 48 H 6.077915 6.861589 4.185710 11.333306 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341553 1.553606 0.000000 14 C 4.761322 2.550056 1.564034 0.000000 15 C 5.836555 3.921452 2.559724 1.535478 0.000000 16 C 5.440345 2.967215 2.521455 1.506360 2.487616 17 C 7.216867 4.772973 4.810987 3.917132 4.685162 18 C 6.660097 4.353715 4.258095 3.669366 4.360601 19 C 10.316007 8.894102 8.894553 8.911582 9.277905 20 C 7.360496 5.317578 5.263889 4.932122 5.495780 21 C 8.329466 6.337096 6.494164 6.138172 6.787869 22 C 9.198791 7.409529 7.556964 7.334833 7.902977 23 C 9.201000 7.604550 7.592214 7.529712 7.943130 24 C 8.332459 6.780516 6.574050 6.590291 6.879196 25 C 7.369317 5.594517 5.325813 5.230667 5.568221 26 C 3.217583 2.512081 1.526223 2.538031 3.004589 27 C 3.594281 3.566215 2.532649 3.629434 3.683462 28 C 4.229627 4.701107 3.806257 4.779593 4.687572 29 C 4.541552 5.062638 4.350431 5.133934 5.129477 30 C 4.243722 4.382538 3.848959 4.427866 4.662687 31 C 3.587124 3.107754 2.563077 3.125046 3.627840 32 H 3.130626 4.458664 5.201510 6.632109 7.611720 33 H 1.080526 2.857293 3.530627 4.814852 5.834472 34 H 4.346083 2.647231 1.924677 2.497888 3.087359 35 H 4.881459 2.752513 2.166792 1.092306 2.155048 36 H 8.141589 5.731110 5.870014 4.953895 5.685163 37 H 8.568700 6.484817 6.781979 6.303483 7.067955 38 H 10.027147 8.261929 8.513423 8.264610 8.883910 39 H 8.584754 7.244510 6.919470 7.065965 7.216379 40 H 6.835289 5.128289 4.622255 4.608502 4.788863 41 H 3.891030 3.804676 2.724045 3.871310 3.833876 42 H 5.365190 6.107085 5.433260 6.185852 6.097875 43 H 4.904063 5.065636 4.698153 5.102207 5.376026 44 H 2.740763 1.090564 2.189778 2.811714 4.229967 45 H 3.310525 1.090418 2.180629 2.759269 4.195804 46 H 6.011846 4.217485 2.779038 2.168627 1.091927 47 H 6.795792 4.716809 3.511150 2.172376 1.092462 48 H 5.800209 4.242994 2.824063 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226545 1.365956 0.000000 19 C 7.735737 6.614319 5.703156 0.000000 20 C 3.596452 2.537599 1.474763 4.228482 0.000000 21 C 4.717101 3.035212 2.503633 3.719978 1.400000 22 C 5.973016 4.411915 3.775578 2.453712 2.420792 23 C 6.316865 5.203211 4.267410 1.435756 2.792726 24 C 5.537983 4.938897 3.764604 2.454498 2.420650 25 C 4.155228 3.756295 2.486661 3.721089 1.399563 26 C 3.866601 6.243143 5.750800 10.267260 6.753485 27 C 4.883227 7.243202 6.559688 10.510804 7.371004 28 C 6.139043 8.536738 7.913701 11.847678 8.752717 29 C 6.585596 8.990665 8.553625 12.890554 9.543812 30 C 5.873354 8.211429 7.955672 12.701669 9.082107 31 C 4.526574 6.845391 6.597956 11.457346 7.748653 32 H 6.796866 7.995152 7.091391 8.860734 7.165855 33 H 5.699449 7.612964 7.191135 11.224658 8.043340 34 H 2.465328 4.208091 3.188216 7.078553 3.782463 35 H 2.119893 4.265969 4.328697 9.791868 5.699092 36 H 3.490293 1.079727 2.208206 6.610725 2.939270 37 H 4.822887 2.753933 2.728914 4.585235 2.160665 38 H 6.860230 5.078123 4.649191 2.674226 3.403876 39 H 6.179579 5.875418 4.633396 2.675617 3.403750 40 H 3.776949 4.022113 2.685671 4.594855 2.150318 41 H 4.905698 7.147537 6.289741 9.754625 6.914168 42 H 7.651006 10.058596 9.631645 13.909758 10.615943 43 H 6.516168 8.768631 8.653600 13.591654 9.855014 44 H 3.360077 5.098181 4.953649 9.792523 6.061727 45 H 2.574940 3.925604 3.505202 8.033372 4.421383 46 H 2.772037 4.808912 4.204784 8.592094 5.104844 47 H 2.697991 4.502222 4.416596 9.465958 5.610554 48 H 3.440250 5.717165 5.413436 10.251439 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398892 0.000000 25 C 2.413709 2.788631 2.408002 1.386175 0.000000 26 C 8.008925 9.046829 9.004995 7.912178 6.708809 27 C 8.684982 9.588919 9.348331 8.143254 7.066464 28 C 10.068207 10.972497 10.709574 9.484598 8.431906 29 C 10.821536 11.825491 11.689685 10.520375 9.386282 30 C 10.294515 11.398753 11.425343 10.350098 9.126761 31 C 8.937422 10.065858 10.152133 9.127183 7.871705 32 H 7.919788 8.351789 8.078676 7.333143 6.846625 33 H 9.042420 9.998576 10.057671 9.169798 8.123774 34 H 5.100125 5.985497 5.825315 4.715989 3.535720 35 H 6.793238 8.061646 8.386871 7.535409 6.162841 36 H 2.942331 4.261380 5.271726 5.279885 4.280015 37 H 1.084508 2.133701 3.385938 3.872477 3.401232 38 H 2.147357 1.083906 2.156642 3.407118 3.872506 39 H 3.872199 3.407249 2.156108 1.083988 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246929 9.035966 8.663388 7.405615 6.430594 42 H 11.899689 12.892582 12.728953 11.540104 10.427807 43 H 11.020164 12.176563 12.286721 11.258016 10.002003 44 H 6.998790 8.151592 8.473066 7.720533 6.495927 45 H 5.339569 6.428675 6.726402 6.025640 4.851444 46 H 6.463740 7.450401 7.320616 6.160154 4.928927 47 H 6.816365 7.972999 8.115195 7.141708 5.825882 48 H 7.845060 8.947109 8.939462 7.825698 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385434 0.000000 29 C 2.824644 2.428642 1.385081 0.000000 30 C 2.442794 2.786062 2.381292 1.390392 0.000000 31 C 1.394798 2.379030 2.720964 2.393794 1.384207 32 H 5.574499 5.511341 6.296769 7.067147 7.117554 33 H 3.037141 3.513542 3.888556 3.882809 3.446254 34 H 3.197242 3.608351 4.992938 5.876647 5.635549 35 H 2.756838 4.038616 4.997265 5.053577 4.097527 36 H 7.296594 8.318245 9.606654 10.029996 9.206154 37 H 8.305435 9.122004 10.490539 11.129237 10.477942 38 H 10.017936 10.604725 11.989063 12.811806 12.339358 39 H 8.140788 8.187775 9.476535 10.605329 10.576469 40 H 5.904470 6.147514 7.491449 8.494962 8.326494 41 H 2.145593 1.081631 2.146357 3.402947 3.867588 42 H 3.907611 3.404262 2.147048 1.083164 2.162607 43 H 3.409819 3.868991 3.377981 2.162605 1.083431 44 H 2.747700 3.986253 4.920862 4.979266 4.051850 45 H 3.461147 4.469743 5.690350 6.120154 5.428712 46 H 3.332322 3.678966 4.773054 5.479252 5.251503 47 H 4.011552 4.744160 5.669393 5.993668 5.430004 48 H 2.669582 3.206065 3.958812 4.274828 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419471 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435703 4.992927 4.912369 0.000000 35 H 2.821877 7.126036 4.730023 3.499225 0.000000 36 H 7.842626 8.806688 8.543770 5.247741 5.211177 37 H 9.099054 8.376261 9.216695 5.630095 6.805298 38 H 10.992021 9.096467 10.831943 7.005967 8.928815 39 H 9.429583 7.383544 9.447021 5.001423 8.073500 40 H 7.129152 6.497544 7.548211 2.760997 5.623684 41 H 3.366817 5.165741 4.088576 3.167179 4.521373 42 H 3.386801 7.828442 4.644956 6.929809 6.061190 43 H 2.135331 7.911404 3.972712 6.557251 4.570010 44 H 2.816140 5.159378 2.707797 3.629715 2.568561 45 H 4.111728 4.597300 3.801689 2.534814 3.068134 46 H 4.260627 7.379381 6.166108 2.657939 3.061180 47 H 4.436045 8.580398 6.759999 3.902088 2.514658 48 H 3.080708 7.836366 5.637037 3.751638 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336842 0.000000 38 H 4.727222 2.458530 0.000000 39 H 6.290387 4.956416 4.301636 0.000000 40 H 4.745884 4.297046 4.956070 2.473172 0.000000 41 H 8.223261 8.795559 10.074064 7.347593 5.466963 42 H 11.094004 12.212338 13.883334 11.584476 9.516863 43 H 9.714090 11.119681 13.085275 11.536964 9.243472 44 H 5.988555 7.000836 8.948005 8.245549 6.077337 45 H 4.831430 5.443057 7.240830 6.601231 4.560260 46 H 5.819980 6.901561 8.477868 6.381180 4.040662 47 H 5.394373 7.007806 8.907654 7.552418 5.154204 48 H 6.715048 8.126556 9.938015 8.087110 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468569 5.976003 4.531977 0.000000 45 H 4.538898 7.175206 6.084283 1.772635 0.000000 46 H 3.518166 6.439744 6.086297 4.761946 4.406863 47 H 4.912591 6.913845 6.011026 4.912793 4.850449 48 H 3.563272 5.176648 4.579749 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508505232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083973326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3367 3324. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3077 1616. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000785 0.000001392 0.000000610 2 9 0.000000229 0.000001145 0.000001115 3 9 -0.000001006 0.000000346 -0.000000122 4 8 -0.000000299 -0.000000166 -0.000000547 5 7 0.000002044 0.000000320 0.000000192 6 7 0.000000170 -0.000001137 -0.000000077 7 7 0.000000366 0.000000046 -0.000000726 8 7 0.000000575 0.000000114 0.000000424 9 7 0.000000462 -0.000003043 -0.000001542 10 6 0.000001482 -0.000001999 0.000000588 11 6 0.000001368 -0.000000512 0.000000670 12 6 0.000000706 0.000000945 0.000000702 13 6 0.000000337 0.000000230 0.000000179 14 6 -0.000000950 0.000000801 -0.000000402 15 6 -0.000000887 0.000000840 -0.000000034 16 6 -0.000000196 0.000000407 0.000000894 17 6 -0.000000192 0.000001003 0.000000144 18 6 0.000000244 0.000000151 -0.000001178 19 6 -0.000001271 -0.000001893 -0.000001341 20 6 -0.000000113 -0.000000574 -0.000000195 21 6 0.000000103 -0.000000656 -0.000000161 22 6 0.000001331 -0.000001634 -0.000000654 23 6 -0.000000644 -0.000001416 -0.000001280 24 6 -0.000000459 -0.000001931 -0.000000651 25 6 -0.000000077 -0.000000933 -0.000000978 26 6 -0.000000328 0.000000999 0.000000002 27 6 -0.000000763 0.000000696 -0.000000184 28 6 0.000000082 -0.000000232 0.000000528 29 6 -0.000001023 0.000001258 0.000000688 30 6 0.000000044 0.000001677 0.000000603 31 6 0.000000421 0.000000936 0.000001261 32 1 0.000002045 -0.000001642 -0.000000121 33 1 0.000001426 -0.000000005 0.000000795 34 1 -0.000000227 -0.000000113 -0.000000175 35 1 -0.000000258 0.000001470 0.000000850 36 1 -0.000000051 0.000000544 0.000000652 37 1 0.000000514 -0.000000493 -0.000000258 38 1 0.000000588 -0.000001656 -0.000000837 39 1 -0.000000987 -0.000001620 -0.000001268 40 1 -0.000000808 -0.000000676 -0.000000768 41 1 -0.000000733 -0.000000135 -0.000000430 42 1 -0.000000521 0.000001221 0.000000187 43 1 0.000000190 0.000001793 0.000001039 44 1 0.000000995 0.000000808 0.000000778 45 1 0.000000868 -0.000000217 0.000000477 46 1 -0.000001366 0.000000693 -0.000000314 47 1 -0.000001378 0.000001453 0.000000188 48 1 -0.000001268 0.000001395 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001193 RMS 0.000000249 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= -8.82D-11 DEPred=-8.85D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00204 0.00384 0.00415 0.00727 Eigenvalues --- 0.00772 0.00823 0.01050 0.01202 0.01348 Eigenvalues --- 0.01694 0.01730 0.01762 0.01846 0.01879 Eigenvalues --- 0.01931 0.01972 0.02022 0.02052 0.02149 Eigenvalues --- 0.02184 0.02211 0.02245 0.02273 0.02326 Eigenvalues --- 0.02413 0.02512 0.02672 0.02741 0.02959 Eigenvalues --- 0.03110 0.03482 0.03650 0.04052 0.04411 Eigenvalues --- 0.04750 0.05117 0.05226 0.05430 0.05448 Eigenvalues --- 0.05521 0.05748 0.05996 0.06266 0.06724 Eigenvalues --- 0.07391 0.07743 0.08150 0.08958 0.10765 Eigenvalues --- 0.11460 0.12779 0.13219 0.13811 0.13969 Eigenvalues --- 0.14297 0.14603 0.14737 0.14985 0.15247 Eigenvalues --- 0.15600 0.15621 0.15870 0.15959 0.16007 Eigenvalues --- 0.16883 0.17837 0.18756 0.19021 0.19780 Eigenvalues --- 0.20650 0.21167 0.21647 0.21924 0.22138 Eigenvalues --- 0.22310 0.22762 0.22924 0.23315 0.23512 Eigenvalues --- 0.24395 0.24659 0.25036 0.25294 0.26708 Eigenvalues --- 0.27054 0.27781 0.29014 0.29282 0.30126 Eigenvalues --- 0.30444 0.31221 0.32008 0.33105 0.33606 Eigenvalues --- 0.34177 0.34400 0.34417 0.34677 0.34864 Eigenvalues --- 0.35191 0.35289 0.35349 0.35462 0.35661 Eigenvalues --- 0.35810 0.35922 0.36096 0.36293 0.36636 Eigenvalues --- 0.36945 0.37540 0.38076 0.39281 0.40140 Eigenvalues --- 0.41005 0.41376 0.42706 0.43852 0.44301 Eigenvalues --- 0.45242 0.45669 0.46216 0.47102 0.47621 Eigenvalues --- 0.48023 0.49087 0.49556 0.49750 0.50613 Eigenvalues --- 0.51491 0.51879 0.52840 0.54956 0.58664 Eigenvalues --- 0.60709 0.63216 1.27077 Eigenvalue 1 is 1.41D-10 Eigenvector: D13 D80 D25 D83 D106 1 0.20392 0.19437 -0.18930 -0.18287 0.17949 D76 D74 D97 D11 D50 1 -0.17567 -0.17508 0.16663 0.16133 0.15651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-2.88288996D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00568 0.04469 0.01987 0.01640 0.91337 Iteration 1 RMS(Cart)= 0.00016791 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00004 0.00004 3.24746 R3 2.56125 0.00000 0.00000 -0.00001 -0.00001 2.56125 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53911 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65187 R6 1.83956 0.00000 0.00000 -0.00002 -0.00002 1.83954 R7 2.55519 0.00000 0.00000 0.00002 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00002 -0.00002 2.54156 R9 2.73368 0.00000 0.00000 0.00002 0.00002 2.73370 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00000 0.00002 0.00002 2.56902 R12 2.49542 0.00000 0.00000 -0.00003 -0.00003 2.49539 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46131 R14 2.60701 0.00000 0.00000 -0.00004 -0.00005 2.60696 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 0.00000 -0.00003 -0.00003 2.04187 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 -0.00005 -0.00005 2.88410 R23 2.90163 0.00000 0.00000 -0.00001 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00001 0.00001 2.04040 R31 2.78690 0.00000 0.00000 -0.00002 -0.00002 2.78688 R32 2.71319 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 -0.00002 -0.00002 2.64560 R34 2.64479 0.00000 0.00000 -0.00004 -0.00004 2.64475 R35 2.61839 0.00000 0.00000 -0.00003 -0.00003 2.61836 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04942 R37 2.64460 0.00000 0.00000 -0.00003 -0.00003 2.64457 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 -0.00002 -0.00002 2.64351 R40 2.61949 0.00000 0.00000 0.00001 0.00001 2.61950 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04765 R43 2.63360 0.00000 0.00000 -0.00001 -0.00001 2.63358 R44 2.63579 0.00000 0.00000 -0.00004 -0.00004 2.63575 R45 2.61809 0.00000 0.00000 0.00001 0.00001 2.61810 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 -0.00002 -0.00002 2.61575 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78548 0.00000 0.00000 0.00001 0.00001 1.78549 A8 1.95826 0.00000 0.00000 0.00002 0.00002 1.95828 A9 2.00981 0.00000 0.00000 -0.00002 -0.00002 2.00979 A10 2.12247 0.00000 0.00000 0.00001 0.00001 2.12249 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15089 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 -0.00002 -0.00002 2.14424 A14 2.20986 0.00000 0.00000 0.00002 0.00002 2.20988 A15 1.95466 0.00000 0.00000 -0.00003 -0.00003 1.95463 A16 1.90276 0.00000 0.00000 -0.00006 -0.00006 1.90269 A17 1.85839 0.00000 0.00000 -0.00001 -0.00001 1.85838 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00005 0.00004 1.91790 A20 1.89778 0.00000 0.00000 0.00006 0.00006 1.89784 A21 1.91468 0.00000 0.00000 -0.00002 -0.00001 1.91467 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00003 0.00003 1.86865 A24 1.91565 0.00000 0.00000 -0.00003 -0.00003 1.91562 A25 1.90767 0.00000 0.00000 0.00002 0.00002 1.90769 A26 1.92727 0.00000 0.00000 -0.00001 0.00000 1.92727 A27 1.94335 0.00000 0.00000 -0.00004 -0.00004 1.94331 A28 1.92683 0.00000 0.00000 0.00001 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91509 0.00000 0.00000 0.00002 0.00002 1.91512 A31 1.90282 0.00000 0.00000 0.00001 0.00001 1.90284 A32 1.88968 0.00000 0.00000 -0.00001 -0.00001 1.88967 A33 1.92179 0.00000 0.00000 -0.00002 -0.00001 1.92177 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92642 A35 1.92848 0.00000 0.00000 0.00002 0.00001 1.92849 A36 1.89917 0.00000 0.00000 -0.00001 -0.00001 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 -0.00001 1.89130 A39 1.98455 0.00000 0.00000 -0.00001 0.00000 1.98455 A40 2.14462 0.00000 0.00000 -0.00001 -0.00002 2.14460 A41 2.15393 0.00000 0.00000 0.00002 0.00002 2.15395 A42 1.92602 0.00000 0.00000 -0.00001 -0.00001 1.92600 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00001 0.00001 2.24635 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99294 A46 2.08169 0.00000 0.00000 0.00004 0.00003 2.08173 A47 2.20851 0.00000 0.00000 -0.00004 -0.00004 2.20847 A48 2.11368 0.00000 0.00000 -0.00003 -0.00003 2.11365 A49 2.09042 0.00000 0.00000 0.00003 0.00003 2.09045 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00002 0.00002 2.10002 A56 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09471 A57 2.09196 0.00000 0.00000 -0.00007 -0.00007 2.09189 A58 2.09376 0.00000 0.00000 0.00007 0.00007 2.09383 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 -0.00001 -0.00001 2.08874 A61 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A67 2.13997 0.00000 0.00000 0.00002 0.00002 2.13999 A68 2.04409 0.00000 0.00000 -0.00001 -0.00001 2.04409 A69 2.09316 0.00000 0.00000 0.00001 0.00001 2.09317 A70 2.08828 0.00000 0.00000 0.00001 0.00001 2.08830 A71 2.10172 0.00000 0.00000 -0.00002 -0.00002 2.10170 A72 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06980 A73 2.07586 0.00000 0.00000 0.00002 0.00002 2.07588 A74 2.13752 0.00000 0.00000 -0.00001 -0.00001 2.13751 A75 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06263 A76 2.10128 0.00000 0.00000 0.00002 0.00002 2.10130 A77 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11926 A78 2.08138 0.00000 0.00000 0.00001 0.00001 2.08138 A79 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11886 A80 2.08292 0.00000 0.00000 0.00002 0.00002 2.08294 A81 2.08420 0.00000 0.00000 -0.00001 -0.00001 2.08419 A82 2.05135 0.00000 0.00000 0.00001 0.00001 2.05135 A83 2.14759 0.00000 0.00000 0.00001 0.00001 2.14759 A84 3.14081 0.00000 0.00001 0.00010 0.00011 3.14091 A85 3.14273 0.00000 0.00000 -0.00003 -0.00003 3.14270 D1 -0.00008 0.00000 0.00000 -0.00004 -0.00005 -0.00012 D2 3.12823 0.00000 0.00000 -0.00003 -0.00003 3.12820 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 0.00007 0.00007 -3.11204 D5 1.24441 0.00000 -0.00001 -0.00005 -0.00006 1.24435 D6 -0.87052 0.00000 -0.00001 0.00000 -0.00001 -0.87052 D7 -2.97053 0.00000 -0.00001 -0.00001 -0.00002 -2.97056 D8 0.00567 0.00000 0.00000 0.00001 0.00001 0.00568 D9 3.08519 0.00000 0.00000 -0.00001 -0.00001 3.08519 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14065 0.00000 0.00000 0.00011 0.00011 3.14076 D12 -3.07972 0.00000 -0.00001 0.00003 0.00003 -3.07970 D13 0.06793 0.00000 -0.00001 0.00015 0.00014 0.06807 D14 -1.59320 0.00000 0.00000 0.00000 0.00000 -1.59320 D15 2.54810 0.00000 0.00001 0.00006 0.00007 2.54817 D16 0.50352 0.00000 0.00000 0.00003 0.00004 0.50356 D17 1.47274 0.00000 0.00001 -0.00004 -0.00002 1.47271 D18 -0.66915 0.00000 0.00001 0.00003 0.00004 -0.66911 D19 -2.71372 0.00000 0.00001 0.00000 0.00001 -2.71371 D20 -0.00271 0.00000 0.00000 -0.00003 -0.00002 -0.00274 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00129 0.00000 0.00000 0.00003 0.00002 -0.00126 D23 -3.13588 0.00000 0.00000 0.00000 0.00000 -3.13588 D24 0.00491 0.00000 0.00000 -0.00002 -0.00001 0.00490 D25 3.14016 0.00000 0.00000 -0.00013 -0.00013 3.14003 D26 -0.00810 0.00000 0.00000 0.00008 0.00008 -0.00803 D27 -3.13633 0.00000 0.00000 0.00006 0.00006 -3.13627 D28 0.01484 0.00000 0.00000 -0.00008 -0.00008 0.01476 D29 -3.13715 0.00000 0.00000 -0.00008 -0.00008 -3.13723 D30 0.94171 0.00000 0.00000 0.00005 0.00005 0.94176 D31 3.06486 0.00000 0.00000 0.00002 0.00002 3.06488 D32 -1.10221 0.00000 0.00000 0.00000 0.00001 -1.10220 D33 3.06789 0.00000 0.00000 -0.00005 -0.00005 3.06784 D34 -1.09214 0.00000 0.00000 -0.00008 -0.00008 -1.09222 D35 1.02397 0.00000 0.00000 -0.00010 -0.00010 1.02388 D36 -1.11996 0.00000 0.00000 0.00005 0.00005 -1.11991 D37 1.00319 0.00000 0.00000 0.00002 0.00002 1.00321 D38 3.11931 0.00000 0.00000 0.00000 0.00001 3.11931 D39 -1.03719 0.00000 0.00000 0.00002 0.00003 -1.03717 D40 1.09453 0.00000 0.00000 0.00003 0.00003 1.09456 D41 -3.12574 0.00000 0.00000 0.00003 0.00003 -3.12571 D42 3.13164 0.00000 0.00000 0.00006 0.00006 3.13171 D43 -1.01982 0.00000 0.00000 0.00007 0.00007 -1.01975 D44 1.04310 0.00000 0.00000 0.00007 0.00007 1.04317 D45 1.02736 0.00000 0.00000 0.00006 0.00007 1.02742 D46 -3.12410 0.00000 0.00000 0.00007 0.00007 -3.12403 D47 -1.06118 0.00000 0.00000 0.00007 0.00007 -1.06112 D48 -0.03122 0.00000 -0.00001 0.00010 0.00009 -0.03112 D49 -3.13942 0.00000 -0.00001 -0.00001 -0.00002 -3.13944 D50 2.04158 0.00000 -0.00001 0.00011 0.00010 2.04168 D51 -1.06662 0.00000 -0.00001 0.00000 -0.00001 -1.06663 D52 -2.13256 0.00000 -0.00001 0.00008 0.00007 -2.13249 D53 1.04243 0.00000 -0.00001 -0.00003 -0.00004 1.04239 D54 1.00486 0.00000 0.00000 -0.00001 -0.00002 1.00484 D55 3.10198 0.00000 0.00000 -0.00002 -0.00003 3.10195 D56 -1.08959 0.00000 0.00000 -0.00001 -0.00002 -1.08961 D57 -1.13364 0.00000 0.00000 -0.00001 -0.00001 -1.13365 D58 0.96348 0.00000 0.00000 -0.00002 -0.00002 0.96346 D59 3.05510 0.00000 0.00000 -0.00001 -0.00001 3.05508 D60 3.08273 0.00000 0.00000 -0.00002 -0.00002 3.08271 D61 -1.10334 0.00000 0.00000 -0.00003 -0.00003 -1.10337 D62 0.98828 0.00000 0.00000 -0.00002 -0.00002 0.98826 D63 2.36780 0.00000 0.00000 -0.00004 -0.00005 2.36775 D64 -0.78837 0.00000 0.00000 -0.00002 -0.00003 -0.78840 D65 -1.76712 0.00000 0.00000 -0.00008 -0.00008 -1.76720 D66 1.35990 0.00000 0.00000 -0.00006 -0.00006 1.35984 D67 0.30781 0.00000 0.00000 -0.00005 -0.00006 0.30776 D68 -2.84835 0.00000 0.00000 -0.00003 -0.00004 -2.84839 D69 -0.01460 0.00000 0.00000 0.00004 0.00005 -0.01455 D70 3.13828 0.00000 0.00000 0.00004 0.00005 3.13833 D71 3.10361 0.00000 0.00000 -0.00003 -0.00003 3.10358 D72 -0.02669 0.00000 0.00000 -0.00003 -0.00003 -0.02672 D73 2.83208 0.00000 0.00002 -0.00004 -0.00003 2.83205 D74 -0.30783 0.00000 0.00002 -0.00014 -0.00012 -0.30796 D75 -0.32132 0.00000 0.00002 -0.00004 -0.00003 -0.32135 D76 2.82195 0.00000 0.00002 -0.00014 -0.00012 2.82183 D77 3.13137 0.00000 0.00000 -0.00007 -0.00007 3.13130 D78 -0.02954 0.00000 0.00000 0.00004 0.00004 -0.02949 D79 -0.01190 0.00000 0.00000 0.00003 0.00002 -0.01187 D80 3.11039 0.00000 0.00000 0.00014 0.00014 3.11053 D81 -3.13499 0.00000 0.00000 -0.00004 -0.00003 -3.13502 D82 0.00074 0.00000 0.00000 -0.00001 -0.00001 0.00073 D83 0.00825 0.00000 0.00000 -0.00013 -0.00013 0.00812 D84 -3.13921 0.00000 0.00000 -0.00011 -0.00010 -3.13931 D85 0.00727 0.00000 0.00000 0.00009 0.00008 0.00736 D86 3.13901 0.00000 0.00000 0.00008 0.00008 3.13909 D87 -3.11526 0.00000 0.00000 -0.00002 -0.00003 -3.11529 D88 0.01648 0.00000 0.00000 -0.00003 -0.00003 0.01645 D89 3.13890 0.00000 0.00000 -0.00005 -0.00005 3.13886 D90 0.00109 0.00000 0.00000 -0.00010 -0.00010 0.00099 D91 0.00714 0.00000 0.00000 -0.00004 -0.00004 0.00709 D92 -3.13068 0.00000 0.00000 -0.00009 -0.00009 -3.13077 D93 3.14069 0.00000 0.00000 -0.00005 -0.00005 3.14064 D94 0.00185 0.00000 0.00000 -0.00001 -0.00002 0.00183 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00004 0.00003 3.13969 D97 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00006 D98 -3.13576 0.00000 0.00000 0.00009 0.00009 -3.13567 D99 3.13879 0.00000 0.00000 0.00008 0.00008 3.13887 D100 0.00308 0.00000 0.00000 0.00005 0.00006 0.00314 D101 -3.10865 0.00000 0.00000 -0.00010 -0.00011 -3.10875 D102 0.02607 0.00000 0.00000 -0.00010 -0.00010 0.02598 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00001 0.00001 3.13608 D105 -0.02359 0.00000 0.00000 0.00010 0.00010 -0.02349 D106 3.10729 0.00000 0.00000 0.00012 0.00012 3.10741 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D109 3.13981 0.00000 0.00000 -0.00004 -0.00005 3.13976 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 -0.00005 -0.00006 0.00508 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13458 D113 -3.14077 0.00000 0.00000 0.00002 0.00003 -3.14074 D114 -0.00013 0.00000 0.00001 0.00002 0.00002 -0.00010 D115 -0.00106 0.00000 0.00000 -0.00002 -0.00002 -0.00108 D116 3.13958 0.00000 0.00000 -0.00003 -0.00003 3.13956 D117 0.00054 0.00000 0.00000 0.00004 0.00004 0.00058 D118 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D119 -3.14009 0.00000 0.00000 0.00005 0.00004 -3.14005 D120 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 -0.00004 -0.00003 0.00092 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000604 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-1.110116D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991622 7.926040 6.672884 2 9 0 -2.016714 10.808432 2.836513 3 9 0 2.401661 9.484247 -0.008980 4 8 0 1.073663 8.395300 4.459932 5 7 0 1.118805 11.162817 5.088426 6 7 0 2.141191 10.899802 5.933338 7 7 0 2.716542 12.529752 4.474602 8 7 0 -0.509232 7.358300 6.484893 9 7 0 3.786370 4.284614 11.984807 10 6 0 3.070476 11.744032 5.526044 11 6 0 1.482640 12.129700 4.227258 12 6 0 -0.105839 10.394622 5.141472 13 6 0 -0.065335 9.168632 4.188056 14 6 0 -1.363782 8.315560 4.368348 15 6 0 -1.368083 7.099410 3.430989 16 6 0 -1.496504 7.856861 5.797026 17 6 0 -2.207909 7.237006 8.038247 18 6 0 -0.889258 7.009122 7.764267 19 6 0 2.996651 4.747860 11.273118 20 6 0 0.111221 6.432782 8.681747 21 6 0 -0.107129 6.404091 10.064306 22 6 0 0.833275 5.849558 10.917513 23 6 0 2.017760 5.320466 10.392619 24 6 0 2.251737 5.352317 9.013810 25 6 0 1.302015 5.905558 8.169149 26 6 0 0.056826 9.654479 2.746422 27 6 0 1.182257 9.332503 1.990153 28 6 0 1.304491 9.809475 0.695164 29 6 0 0.340617 10.608701 0.103030 30 6 0 -0.787811 10.936383 0.846304 31 6 0 -0.908162 10.458303 2.139732 32 1 0 4.036024 11.799437 6.008281 33 1 0 0.825562 12.505700 3.456302 34 1 0 0.919464 7.960389 5.317060 35 1 0 -2.220403 8.950617 4.131602 36 1 0 -2.756118 7.023449 8.943611 37 1 0 -1.010029 6.833199 10.484767 38 1 0 0.659066 5.832616 11.987193 39 1 0 3.170926 4.943325 8.610276 40 1 0 1.477337 5.927007 7.100073 41 1 0 1.958697 8.715699 2.422148 42 1 0 0.471545 10.964689 -0.911552 43 1 0 -1.573788 11.558286 0.434845 44 1 0 -0.944808 11.045811 4.893648 45 1 0 -0.215861 10.058824 6.173048 46 1 0 -0.485437 6.482642 3.612180 47 1 0 -2.261635 6.493513 3.598124 48 1 0 -1.360724 7.421081 2.387167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896568 0.000000 3 F 8.727131 5.419624 0.000000 4 O 4.652301 4.243716 4.787542 0.000000 5 N 5.466520 3.876620 5.517867 2.838343 0.000000 6 N 5.977956 5.185252 6.114145 3.095653 1.352156 7 N 7.655700 5.296224 5.429249 4.448928 2.190446 8 N 2.553415 5.242766 7.427203 2.771533 4.367491 9 N 9.349742 12.646235 13.145514 8.993345 10.098794 10 C 7.255435 5.829959 6.015848 4.042012 2.082868 11 C 6.608393 3.990663 5.078260 3.763926 1.344935 12 C 4.094736 3.022502 5.800301 2.419300 1.446614 13 C 4.035042 2.885046 4.878605 1.403309 2.487896 14 C 2.848241 2.997874 5.891128 2.440468 3.845597 15 C 3.718747 3.811950 5.633099 2.949606 5.044104 16 C 1.734155 4.212721 7.180095 2.946777 4.274494 17 C 1.718484 6.312660 9.542331 4.991462 5.931312 18 C 2.540038 6.323660 8.796576 4.085728 5.333444 19 C 8.192825 11.534325 12.250433 7.963743 9.106503 20 C 3.986600 7.605339 9.491380 4.754103 6.024982 21 C 4.705143 8.676735 10.828318 6.063678 6.993409 22 C 6.079349 9.900274 11.621490 6.945426 7.892433 23 C 6.761608 10.172978 11.210607 6.748533 7.942017 24 C 6.292599 9.281587 9.925022 5.602268 7.103104 25 C 4.975588 7.968007 8.994332 4.473169 6.096161 26 C 5.262855 2.374719 3.622081 2.357034 2.981253 27 C 6.428638 3.623273 2.346593 2.643852 3.599079 28 C 7.598491 4.075990 1.343642 4.028232 4.600735 29 C 7.839864 3.615084 2.350499 4.941568 5.076100 30 C 6.918670 2.342543 3.607345 4.793798 4.656400 31 C 5.594876 1.355353 4.064563 3.683333 3.646879 32 H 8.051877 6.904914 6.651215 4.770861 3.124354 33 H 6.774259 3.367995 4.860190 4.238422 2.133812 34 H 4.139570 4.783890 5.734610 0.973444 3.216761 35 H 2.846516 2.273812 6.228375 3.356643 4.118209 36 H 2.454859 7.222843 10.621068 6.054137 6.856519 37 H 4.432997 8.678230 11.348410 6.563579 7.238648 38 H 6.778777 10.754231 12.660142 7.962342 8.730142 39 H 7.115271 9.728691 9.772580 5.791373 7.436176 40 H 4.914287 7.363059 8.002934 3.636724 5.620406 41 H 6.572517 4.511665 2.587908 2.244661 3.715217 42 H 8.874153 4.501537 2.594551 5.984743 6.038041 43 H 7.356399 2.554696 4.505863 5.763228 5.390943 44 H 4.133776 2.331766 6.137841 3.359695 2.076085 45 H 3.536022 3.864899 6.737880 2.713845 2.043658 46 H 4.210971 4.653915 5.518855 2.609163 5.163034 47 H 3.469750 4.388458 6.610751 3.934936 5.954056 48 H 4.613262 3.479422 4.914643 3.342409 5.238840 6 7 8 9 10 6 N 0.000000 7 N 2.261786 0.000000 8 N 4.457711 6.418006 0.000000 9 N 9.115240 11.204018 7.625535 0.000000 10 C 1.319918 1.359469 5.741807 9.892980 0.000000 11 C 2.203871 1.320506 5.641873 11.270852 2.087297 12 C 2.435447 3.601296 3.344661 9.965577 3.472432 13 C 3.303288 4.372422 2.958007 9.973895 4.272728 14 C 4.627346 5.866834 2.475150 10.039076 5.723401 15 C 5.746279 6.874729 3.182920 10.375898 6.757409 16 C 4.744564 6.429189 1.302471 8.885851 6.003402 17 C 6.063117 8.059959 2.305021 7.760369 7.381449 18 C 5.260543 7.368924 1.379544 6.862754 6.565707 19 C 8.190937 10.337123 6.483264 1.159635 9.054321 20 C 5.623949 7.852440 2.463273 5.388093 6.850185 21 C 6.506248 8.760230 3.726177 4.831132 7.694671 22 C 7.215096 9.470100 4.871011 3.508409 8.295651 23 C 7.143487 9.353343 5.080233 2.595387 8.127359 24 C 6.346347 8.505059 4.247627 3.510258 7.327269 25 C 5.535841 7.715601 2.868412 4.833087 6.648401 26 C 4.006475 4.281109 4.423689 11.317805 4.601589 27 C 4.350251 4.330002 5.192428 11.495899 4.677967 28 C 5.415473 4.865999 6.543609 12.811708 5.495327 29 C 6.108952 5.333488 7.212179 13.894025 6.176584 30 C 5.870120 5.289977 6.683860 13.756287 6.118712 31 C 4.887219 4.783408 5.352531 12.533099 5.380498 32 H 2.098893 2.150945 6.372614 9.604882 1.080697 33 H 3.231949 2.147864 6.119622 12.210161 3.147000 34 H 3.242308 4.981797 1.941010 8.135681 4.357348 35 H 5.105788 6.107477 3.316860 10.932782 6.143373 36 H 6.933361 8.957758 3.347523 7.717139 8.240927 37 H 6.868985 9.080756 4.065159 5.634789 8.084290 38 H 8.032572 10.272480 5.828201 3.489462 9.083291 39 H 6.611049 8.652407 4.888039 3.492868 7.468079 40 H 5.150792 7.212833 2.524580 5.647098 6.233252 41 H 4.139089 4.397032 4.943592 10.696698 4.476720 42 H 7.045881 6.041530 8.287060 14.897233 6.986019 43 H 6.668440 5.972463 7.441522 14.664215 6.893765 44 H 3.259703 3.972803 4.039744 10.880367 4.124311 45 H 2.514040 4.193947 2.734254 9.117889 3.749474 46 H 5.638993 6.896664 3.003303 9.653007 6.632466 47 H 6.652329 7.873160 3.486002 10.573270 7.727628 48 H 6.077848 6.861486 4.185731 11.333344 6.940892 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341509 1.553607 0.000000 14 C 4.761269 2.550027 1.564033 0.000000 15 C 5.836478 3.921407 2.559684 1.535474 0.000000 16 C 5.440277 2.967141 2.521462 1.506366 2.487640 17 C 7.216802 4.772896 4.811005 3.917140 4.685196 18 C 6.660079 4.353666 4.258124 3.669362 4.360587 19 C 10.316391 8.894293 8.894778 8.911661 9.277913 20 C 7.360580 5.317597 5.263963 4.932129 5.495743 21 C 8.329531 6.337084 6.494209 6.138145 6.787810 22 C 9.198987 7.409601 7.557072 7.334834 7.902920 23 C 9.201287 7.604687 7.592382 7.529758 7.943101 24 C 8.332797 6.780708 6.574267 6.590380 6.879195 25 C 7.369604 5.594691 5.326011 5.230743 5.568201 26 C 3.217536 2.512078 1.526198 2.538006 3.004559 27 C 3.594326 3.566245 2.532611 3.629367 3.683334 28 C 4.229759 4.701179 3.806232 4.779513 4.687414 29 C 4.541685 5.062712 4.350406 5.133849 5.129336 30 C 4.243795 4.382586 3.848925 4.427782 4.662583 31 C 3.587096 3.107768 2.563053 3.125007 3.627814 32 H 3.130637 4.458688 5.201490 6.632095 7.611640 33 H 1.080509 2.857264 3.530607 4.814803 5.834440 34 H 4.346031 2.647181 1.924664 2.497882 3.087300 35 H 4.881418 2.752520 2.166803 1.092312 2.155058 36 H 8.141551 5.731060 5.870045 4.953906 5.685192 37 H 8.568707 6.484758 6.781981 6.303421 7.067875 38 H 10.027369 8.262013 8.513536 8.264606 8.883846 39 H 8.585170 7.244752 6.919728 7.066082 7.216393 40 H 6.835677 5.128561 4.622533 4.608629 4.788854 41 H 3.891073 3.804710 2.724020 3.871263 3.833748 42 H 5.365345 6.107164 5.433237 6.185762 6.097727 43 H 4.904147 5.065701 4.698135 5.102138 5.375943 44 H 2.740692 1.090566 2.189780 2.811716 4.229966 45 H 3.310518 1.090419 2.180664 2.759281 4.195787 46 H 6.011730 4.217394 2.778967 2.168610 1.091924 47 H 6.795735 4.716782 3.511128 2.172382 1.092466 48 H 5.800150 4.242980 2.824034 2.173748 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431746 0.000000 18 C 2.226533 1.365957 0.000000 19 C 7.735756 6.614203 5.703124 0.000000 20 C 3.596443 2.537564 1.474752 4.228460 0.000000 21 C 4.717053 3.035118 2.503591 3.719916 1.399989 22 C 5.972983 4.411801 3.775535 2.453648 2.420777 23 C 6.316868 5.203121 4.267381 1.435752 2.792708 24 C 5.538028 4.938848 3.764599 2.454534 2.420637 25 C 4.155269 3.756255 2.486656 3.721113 1.399540 26 C 3.866580 6.243125 5.750805 10.267523 6.753546 27 C 4.883192 7.243188 6.559700 10.511157 7.371088 28 C 6.138996 8.536710 7.913705 11.848058 8.752798 29 C 6.585531 8.990605 8.553602 12.890882 9.543863 30 C 5.873274 8.211341 7.955620 12.701906 9.082118 31 C 4.526526 6.845332 6.597924 11.457550 7.748672 32 H 6.796867 7.995201 7.091474 8.861351 7.166065 33 H 5.699358 7.612838 7.191074 11.224986 8.043376 34 H 2.465358 4.208159 3.188292 7.078818 3.782586 35 H 2.119898 4.265969 4.328695 9.791939 5.699104 36 H 3.490302 1.079733 2.208218 6.610541 2.939233 37 H 4.822807 2.753804 2.728856 4.585152 2.160652 38 H 6.860191 5.077995 4.649148 2.674117 3.403866 39 H 6.179643 5.875378 4.633394 2.675687 3.403732 40 H 3.777036 4.022102 2.685684 4.594889 2.150297 41 H 4.905692 7.147566 6.289792 9.755038 6.914294 42 H 7.650936 10.058528 9.631621 13.910115 10.615998 43 H 6.516095 8.768540 8.653548 13.591871 9.855021 44 H 3.360039 5.098129 4.953625 9.792698 6.061760 45 H 2.574894 3.925542 3.505157 8.033510 4.421395 46 H 2.772055 4.808955 4.204769 8.592111 5.104802 47 H 2.698020 4.502261 4.416562 9.465855 5.610469 48 H 3.440273 5.717194 5.413427 10.251485 6.539503 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407734 1.399448 0.000000 24 C 2.788193 2.425566 1.398883 0.000000 25 C 2.413678 2.788612 2.407996 1.386182 0.000000 26 C 8.008953 9.046935 9.005179 7.912420 6.709014 27 C 8.685048 9.589080 9.348580 8.143551 7.066702 28 C 10.068274 10.972667 10.709836 9.484904 8.432142 29 C 10.821564 11.825616 11.689905 10.520644 9.386485 30 C 10.294492 11.398814 11.425493 10.350305 9.126918 31 C 8.937402 10.065911 10.152267 9.127377 7.871863 32 H 7.920026 8.352199 8.079163 7.333638 6.847040 33 H 9.042415 9.998698 10.057903 9.170102 8.124026 34 H 5.100225 5.985658 5.825525 4.716243 3.535969 35 H 6.793210 8.061644 8.386915 7.535500 6.162921 36 H 2.942228 4.261226 5.271592 5.279794 4.279943 37 H 1.084505 2.133680 3.385906 3.872447 3.401199 38 H 2.147355 1.083905 2.156620 3.407095 3.872488 39 H 3.872168 3.407229 2.156101 1.083984 2.147863 40 H 3.394822 3.872165 3.391284 2.142978 1.083569 41 H 8.247045 9.036181 8.663688 7.405958 6.430874 42 H 11.899722 12.892718 12.729191 11.540391 10.428020 43 H 11.020133 12.176611 12.286857 11.258212 10.002151 44 H 6.998784 8.151661 8.473197 7.720720 6.496100 45 H 5.339549 6.428729 6.726505 6.025793 4.851596 46 H 6.463685 7.450348 7.320587 6.160143 4.928892 47 H 6.816260 7.972866 8.115073 7.141604 5.825767 48 H 7.845013 8.947073 8.939463 7.825731 6.543569 26 27 28 29 30 26 C 0.000000 27 C 1.393631 0.000000 28 C 2.405899 1.385439 0.000000 29 C 2.824641 2.428636 1.385077 0.000000 30 C 2.442773 2.786035 2.381279 1.390389 0.000000 31 C 1.394778 2.379002 2.720953 2.393788 1.384197 32 H 5.574459 5.511361 6.296859 7.067239 7.117602 33 H 3.037162 3.513689 3.888816 3.883067 3.446421 34 H 3.197228 3.608334 4.992925 5.876626 5.635512 35 H 2.756795 4.038532 4.997162 5.053460 4.097411 36 H 7.296583 8.318240 9.606632 10.029939 9.206068 37 H 8.305407 9.122013 10.490546 11.129201 10.477857 38 H 10.018042 10.604892 11.989241 12.811936 12.339421 39 H 8.141093 8.188146 9.476920 10.605677 10.576749 40 H 5.904759 6.147825 7.491748 8.495234 8.326727 41 H 2.145595 1.081631 2.146348 3.402933 3.867562 42 H 3.907610 3.404267 2.147057 1.083165 2.162599 43 H 3.409805 3.868963 3.377956 2.162581 1.083430 44 H 2.747664 3.986241 4.920888 4.979297 4.051866 45 H 3.461159 4.469775 5.690418 6.120225 5.428761 46 H 3.332286 3.678842 4.772907 5.479129 5.251410 47 H 4.011529 4.744032 5.669219 5.993511 5.429897 48 H 2.669565 3.205917 3.958620 4.274665 3.880701 31 32 33 34 35 31 C 0.000000 32 H 6.419446 0.000000 33 H 2.988476 4.161547 0.000000 34 H 4.435674 4.992897 4.912341 0.000000 35 H 2.821815 7.126049 4.729963 3.499233 0.000000 36 H 7.842572 8.806783 8.543657 5.247822 5.211180 37 H 9.098976 8.376461 9.216615 5.630159 6.805231 38 H 10.992073 9.096932 10.832076 7.006132 8.928806 39 H 9.429840 7.384108 9.447418 5.001703 8.073621 40 H 7.129392 6.498024 7.548581 2.761340 5.623817 41 H 3.366795 5.165759 4.088713 3.167178 4.521316 42 H 3.386790 7.828563 4.645233 6.929795 6.061062 43 H 2.135336 7.911468 3.972868 6.557225 4.569908 44 H 2.816125 5.159365 2.707665 3.629686 2.568598 45 H 4.111751 4.597327 3.801641 2.534780 3.068193 46 H 4.260596 7.379242 6.166055 2.657837 3.061178 47 H 4.436030 8.580338 6.759978 3.902033 2.514690 48 H 3.080707 7.836285 5.637042 3.751585 2.474184 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727045 2.458522 0.000000 39 H 6.290300 4.956383 4.301609 0.000000 40 H 4.745836 4.297014 4.956048 2.473174 0.000000 41 H 8.223301 8.795622 10.074288 7.348009 5.467311 42 H 11.093936 12.212304 13.883477 11.584848 9.517142 43 H 9.713998 11.119587 13.085323 11.537231 9.243696 44 H 5.988527 7.000784 8.948083 8.245783 6.077603 45 H 4.831400 5.443003 7.240898 6.601420 4.560505 46 H 5.820019 6.901489 8.477810 6.381180 4.040620 47 H 5.394402 7.007693 8.907511 7.552316 5.154075 48 H 6.715072 8.126483 9.937971 8.087164 5.700731 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950568 2.519628 0.000000 44 H 4.468565 5.976034 4.532016 0.000000 45 H 4.538936 7.175282 6.084351 1.772674 0.000000 46 H 3.518026 6.439620 6.086224 4.761900 4.406789 47 H 4.912458 6.913673 6.010940 4.912824 4.850450 48 H 3.563119 5.176477 4.579674 4.426523 4.754082 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774106 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322762 0.0729744 0.0655147 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5512823306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088291705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000241 0.000023 0.000016 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001715 -0.000004341 0.000009191 2 9 -0.000004486 0.000003787 0.000001209 3 9 -0.000005837 0.000000357 0.000000180 4 8 0.000004573 -0.000000120 -0.000009162 5 7 -0.000001439 -0.000015738 0.000015322 6 7 0.000002781 0.000008660 -0.000006656 7 7 0.000020078 0.000006286 0.000009251 8 7 0.000016139 -0.000007731 -0.000017299 9 7 -0.000005742 -0.000001326 0.000000110 10 6 -0.000004608 -0.000005007 -0.000007628 11 6 -0.000002677 -0.000001609 0.000008140 12 6 0.000012422 0.000015879 -0.000009152 13 6 -0.000011440 0.000006224 0.000023514 14 6 -0.000001508 0.000001819 -0.000001838 15 6 -0.000008290 -0.000004544 0.000003054 16 6 -0.000007263 0.000006368 -0.000005064 17 6 -0.000010418 0.000002356 -0.000007023 18 6 -0.000010019 0.000003901 0.000011339 19 6 0.000016375 -0.000006846 -0.000011438 20 6 -0.000011229 -0.000002337 0.000001550 21 6 -0.000012544 -0.000002031 0.000007555 22 6 -0.000002025 0.000002986 0.000006763 23 6 -0.000000180 -0.000005981 0.000008288 24 6 -0.000001077 -0.000004085 -0.000007162 25 6 0.000019552 -0.000001998 -0.000003059 26 6 0.000011182 -0.000011724 -0.000003464 27 6 0.000008531 -0.000000600 -0.000009673 28 6 0.000006566 0.000000841 0.000006967 29 6 0.000000061 0.000000393 -0.000002909 30 6 0.000000114 0.000008278 -0.000007917 31 6 -0.000012398 0.000005569 0.000002836 32 1 -0.000002217 -0.000002129 -0.000002049 33 1 -0.000002729 0.000002281 -0.000011342 34 1 -0.000000730 -0.000004156 0.000007204 35 1 0.000003673 -0.000000957 0.000001517 36 1 0.000002220 0.000002698 -0.000003248 37 1 0.000000278 0.000003851 0.000000497 38 1 -0.000000418 0.000000966 -0.000000596 39 1 0.000000450 -0.000003367 -0.000002208 40 1 0.000001091 0.000001981 -0.000003868 41 1 -0.000001593 -0.000000309 0.000000896 42 1 0.000000078 -0.000000461 0.000000616 43 1 -0.000001917 0.000002572 0.000003640 44 1 -0.000003011 -0.000004253 0.000005668 45 1 -0.000001845 -0.000000612 -0.000002685 46 1 0.000000492 -0.000001284 -0.000000885 47 1 0.000000264 0.000002936 -0.000000008 48 1 -0.000000996 0.000002557 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023514 RMS 0.000006887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018430 RMS 0.000004305 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= 1.19D-08 DEPred=-1.11D-10 R=-1.07D+02 Trust test=-1.07D+02 RLast= 6.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00212 0.00397 0.00411 0.00651 Eigenvalues --- 0.00779 0.00911 0.00942 0.01215 0.01546 Eigenvalues --- 0.01594 0.01724 0.01758 0.01842 0.01861 Eigenvalues --- 0.01930 0.02012 0.02061 0.02130 0.02141 Eigenvalues --- 0.02194 0.02205 0.02252 0.02314 0.02351 Eigenvalues --- 0.02407 0.02465 0.02608 0.02734 0.02807 Eigenvalues --- 0.03129 0.03484 0.03552 0.04151 0.04450 Eigenvalues --- 0.04664 0.04991 0.05098 0.05216 0.05427 Eigenvalues --- 0.05504 0.05741 0.05913 0.06314 0.06662 Eigenvalues --- 0.07612 0.07817 0.08102 0.08726 0.10949 Eigenvalues --- 0.12011 0.13069 0.13659 0.13935 0.14277 Eigenvalues --- 0.14422 0.14595 0.14785 0.15062 0.15375 Eigenvalues --- 0.15532 0.15638 0.15810 0.15989 0.16222 Eigenvalues --- 0.16795 0.17636 0.18878 0.19112 0.19866 Eigenvalues --- 0.20923 0.21153 0.21522 0.21714 0.22290 Eigenvalues --- 0.22352 0.22555 0.22773 0.23262 0.23967 Eigenvalues --- 0.24548 0.24705 0.25041 0.25535 0.27025 Eigenvalues --- 0.27591 0.27907 0.28487 0.29271 0.30025 Eigenvalues --- 0.30401 0.31254 0.32421 0.33002 0.33818 Eigenvalues --- 0.34219 0.34417 0.34517 0.34809 0.34870 Eigenvalues --- 0.35197 0.35338 0.35446 0.35587 0.35727 Eigenvalues --- 0.35825 0.35955 0.36261 0.36460 0.36770 Eigenvalues --- 0.36975 0.37926 0.38419 0.39309 0.40948 Eigenvalues --- 0.40981 0.41877 0.42163 0.43631 0.44690 Eigenvalues --- 0.45245 0.45755 0.46034 0.47012 0.47555 Eigenvalues --- 0.48014 0.48821 0.49517 0.50045 0.50848 Eigenvalues --- 0.51405 0.52199 0.52829 0.54466 0.58651 Eigenvalues --- 0.60759 0.62923 1.26150 Eigenvalue 1 is 1.33D-08 Eigenvector: D73 D74 D75 D76 D15 1 -0.42914 -0.39307 -0.38151 -0.34544 -0.15090 D16 D18 D14 D19 D17 1 -0.14429 -0.13474 -0.13353 -0.12813 -0.11737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-8.55228968D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00489 0.64806 0.35825 -0.01940 0.00821 Iteration 1 RMS(Cart)= 0.00016356 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24746 -0.00001 -0.00004 0.00000 -0.00004 3.24743 R3 2.56125 0.00000 0.00001 0.00000 0.00001 2.56125 R4 2.53911 0.00000 -0.00001 0.00000 -0.00001 2.53911 R5 2.65187 0.00001 0.00001 0.00000 0.00001 2.65188 R6 1.83954 0.00001 0.00002 0.00000 0.00002 1.83956 R7 2.55520 -0.00001 -0.00002 0.00000 -0.00001 2.55519 R8 2.54156 0.00001 0.00002 0.00000 0.00002 2.54158 R9 2.73370 0.00000 -0.00002 0.00000 -0.00002 2.73368 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56902 -0.00001 -0.00002 0.00000 -0.00002 2.56901 R12 2.49539 0.00001 0.00003 0.00000 0.00003 2.49542 R13 2.46131 0.00001 0.00001 0.00000 0.00001 2.46133 R14 2.60696 0.00001 0.00005 0.00000 0.00004 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04187 0.00001 0.00003 0.00000 0.00003 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00001 0.00000 0.00000 0.00000 2.95560 R22 2.88410 0.00001 0.00005 0.00000 0.00004 2.88414 R23 2.90163 0.00000 0.00001 0.00000 0.00001 2.90163 R24 2.84662 -0.00001 -0.00001 0.00000 -0.00001 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06344 0.00000 0.00001 0.00000 0.00001 2.06344 R27 2.06446 0.00000 -0.00001 0.00000 -0.00001 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78688 0.00001 0.00002 0.00000 0.00002 2.78690 R32 2.71318 0.00000 0.00001 0.00000 0.00001 2.71319 R33 2.64560 0.00001 0.00002 0.00000 0.00002 2.64562 R34 2.64475 0.00002 0.00004 0.00000 0.00004 2.64479 R35 2.61836 0.00001 0.00003 0.00000 0.00003 2.61839 R36 2.04942 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64457 0.00002 0.00003 0.00000 0.00003 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64351 0.00000 0.00002 0.00000 0.00002 2.64352 R40 2.61950 0.00000 -0.00001 0.00000 -0.00001 2.61949 R41 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R42 2.04765 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63358 0.00001 0.00001 0.00000 0.00001 2.63360 R44 2.63575 0.00002 0.00004 0.00000 0.00003 2.63578 R45 2.61810 0.00000 -0.00001 0.00000 -0.00001 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61742 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61575 0.00001 0.00002 0.00000 0.00002 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00001 0.00000 0.00001 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78760 0.00001 0.00001 0.00000 0.00001 1.78761 A7 1.78549 -0.00001 -0.00001 0.00000 -0.00001 1.78548 A8 1.95828 -0.00001 -0.00002 0.00000 -0.00002 1.95826 A9 2.00979 0.00001 0.00002 0.00000 0.00002 2.00981 A10 2.12249 0.00000 -0.00001 0.00000 -0.00001 2.12247 A11 2.15089 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14424 0.00000 0.00002 0.00000 0.00002 2.14425 A14 2.20988 0.00000 -0.00002 0.00000 -0.00002 2.20986 A15 1.95463 0.00000 0.00003 0.00000 0.00003 1.95466 A16 1.90269 0.00000 0.00006 0.00000 0.00006 1.90276 A17 1.85838 0.00000 0.00001 0.00000 0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91790 0.00000 -0.00005 0.00000 -0.00005 1.91786 A20 1.89784 0.00000 -0.00006 0.00000 -0.00005 1.89778 A21 1.91467 0.00000 0.00001 0.00000 0.00001 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86865 0.00000 -0.00003 0.00000 -0.00003 1.86861 A24 1.91562 0.00000 0.00003 0.00000 0.00003 1.91565 A25 1.90769 0.00000 -0.00002 0.00000 -0.00002 1.90767 A26 1.92727 0.00000 0.00001 0.00000 0.00001 1.92727 A27 1.94331 0.00001 0.00004 0.00000 0.00004 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91512 -0.00001 -0.00002 0.00000 -0.00003 1.91509 A31 1.90284 0.00000 -0.00001 0.00000 -0.00001 1.90282 A32 1.88967 0.00000 0.00001 0.00000 0.00001 1.88968 A33 1.92177 0.00000 0.00002 0.00000 0.00002 1.92179 A34 1.92642 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92849 0.00000 -0.00001 0.00000 -0.00001 1.92847 A36 1.89917 0.00000 0.00001 0.00000 0.00001 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00001 1.98456 A40 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0.00000 -0.00008 0.00727 D86 3.13909 0.00000 -0.00008 0.00000 -0.00008 3.13901 D87 -3.11529 0.00000 0.00003 0.00000 0.00002 -3.11526 D88 0.01645 0.00000 0.00003 0.00000 0.00003 0.01648 D89 3.13886 0.00000 0.00005 0.00000 0.00004 3.13890 D90 0.00099 0.00000 0.00009 0.00000 0.00010 0.00109 D91 0.00709 0.00000 0.00004 0.00000 0.00004 0.00713 D92 -3.13077 0.00000 0.00009 0.00000 0.00009 -3.13068 D93 3.14064 0.00000 0.00006 0.00000 0.00006 3.14070 D94 0.00183 0.00000 0.00002 0.00000 0.00002 0.00185 D95 -0.00468 0.00000 0.00001 0.00000 0.00000 -0.00468 D96 3.13969 0.00000 -0.00003 -0.00001 -0.00004 3.13965 D97 0.00006 0.00000 -0.00012 0.00000 -0.00012 -0.00005 D98 -3.13567 0.00000 -0.00009 0.00000 -0.00009 -3.13576 D99 3.13887 0.00000 -0.00008 0.00000 -0.00008 3.13879 D100 0.00314 0.00000 -0.00006 0.00000 -0.00005 0.00308 D101 -3.10875 0.00000 0.00011 0.00000 0.00010 -3.10865 D102 0.02598 0.00000 0.00010 0.00000 0.00010 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13608 0.00000 -0.00001 0.00000 -0.00001 3.13607 D105 -0.02349 0.00000 -0.00010 0.00001 -0.00010 -0.02359 D106 3.10741 0.00000 -0.00012 0.00000 -0.00012 3.10729 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00188 0.00000 -0.00001 0.00000 -0.00002 -0.00189 D109 3.13976 0.00000 0.00005 0.00000 0.00004 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00508 0.00000 0.00006 -0.00001 0.00005 0.00513 D112 -3.13458 0.00000 0.00001 0.00000 0.00000 -3.13458 D113 -3.14074 0.00000 -0.00003 0.00000 -0.00002 -3.14077 D114 -0.00010 0.00000 -0.00002 0.00000 -0.00002 -0.00012 D115 -0.00108 0.00000 0.00002 0.00000 0.00002 -0.00106 D116 3.13956 0.00000 0.00003 0.00000 0.00003 3.13959 D117 0.00058 0.00000 -0.00004 0.00000 -0.00004 0.00054 D118 3.14124 0.00000 -0.00002 0.00000 -0.00002 3.14122 D119 -3.14005 0.00000 -0.00004 0.00000 -0.00005 -3.14010 D120 0.00061 0.00000 -0.00002 0.00000 -0.00003 0.00059 D121 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D122 0.00092 0.00000 0.00003 0.00000 0.00004 0.00096 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13976 0.00000 0.00001 0.00000 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000664 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-1.187508D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925965 6.672889 2 9 0 -2.016726 10.808383 2.836413 3 9 0 2.401843 9.484240 -0.008815 4 8 0 1.073548 8.395189 4.459993 5 7 0 1.118798 11.162744 5.088443 6 7 0 2.141140 10.899722 5.933394 7 7 0 2.716613 12.529653 4.474689 8 7 0 -0.509361 7.358223 6.484864 9 7 0 3.786670 4.284816 11.984548 10 6 0 3.070465 11.743912 5.526131 11 6 0 1.482701 12.129621 4.227280 12 6 0 -0.105872 10.394607 5.141455 13 6 0 -0.065420 9.168572 4.188096 14 6 0 -1.363906 8.315552 4.368364 15 6 0 -1.368312 7.099403 3.430996 16 6 0 -1.496642 7.856821 5.797023 17 6 0 -2.208047 7.236941 8.038232 18 6 0 -0.889388 7.009074 7.764271 19 6 0 2.996920 4.748029 11.272876 20 6 0 0.111145 6.432785 8.681742 21 6 0 -0.107159 6.404024 10.064319 22 6 0 0.833370 5.849593 10.917478 23 6 0 2.017877 5.320591 10.392508 24 6 0 2.251804 5.352531 9.013684 25 6 0 1.302033 5.905766 8.169086 26 6 0 0.056823 9.654381 2.746431 27 6 0 1.182320 9.332430 1.990234 28 6 0 1.304655 9.809474 0.695287 29 6 0 0.340835 10.608744 0.103113 30 6 0 -0.787645 10.936430 0.846311 31 6 0 -0.908120 10.458263 2.139706 32 1 0 4.035985 11.799284 6.008415 33 1 0 0.825710 12.505579 3.456208 34 1 0 0.919309 7.960275 5.317124 35 1 0 -2.220489 8.950655 4.131635 36 1 0 -2.756244 7.023423 8.943607 37 1 0 -1.010062 6.833083 10.484832 38 1 0 0.659226 5.832666 11.987169 39 1 0 3.171020 4.943640 8.610103 40 1 0 1.477357 5.927359 7.100010 41 1 0 1.958711 8.715597 2.422276 42 1 0 0.471858 10.964751 -0.911449 43 1 0 -1.573585 11.558377 0.434846 44 1 0 -0.944850 11.045788 4.893642 45 1 0 -0.215945 10.058814 6.173025 46 1 0 -0.485717 6.482549 3.612166 47 1 0 -2.261919 6.493593 3.598131 48 1 0 -1.360930 7.421094 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652290 4.243738 4.787551 0.000000 5 N 5.466616 3.876690 5.517755 2.838372 0.000000 6 N 5.978022 5.185314 6.114033 3.095699 1.352148 7 N 7.655817 5.296340 5.429128 4.449008 2.190467 8 N 2.553427 5.242800 7.427175 2.771462 4.367525 9 N 9.349803 12.646135 13.145057 8.993060 10.098500 10 C 7.255504 5.830035 6.015713 4.042063 2.082865 11 C 6.608519 3.990760 5.078126 3.763979 1.344945 12 C 4.094854 3.022547 5.800232 2.419317 1.446603 13 C 4.035063 2.885068 4.878637 1.403317 2.487914 14 C 2.848249 2.997875 5.891214 2.440475 3.845626 15 C 3.718690 3.811890 5.633278 2.949674 5.044163 16 C 1.734156 4.212769 7.180142 2.946756 4.274546 17 C 1.718465 6.312743 9.542349 4.991413 5.931365 18 C 2.540034 6.323719 8.796563 4.085668 5.333464 19 C 8.192890 11.534229 12.249995 7.963448 9.106213 20 C 3.986615 7.605365 9.491284 4.753990 6.024921 21 C 4.705213 8.676835 10.828244 6.063603 6.993406 22 C 6.079431 9.900316 11.621302 6.945276 7.892318 23 C 6.761657 10.172928 11.210305 6.748307 7.941800 24 C 6.292602 9.281452 9.924668 5.601978 7.102802 25 C 4.975587 7.967886 8.994061 4.472896 6.095879 26 C 5.262922 2.374747 3.622078 2.357029 2.981269 27 C 6.428712 3.623306 2.346590 2.643853 3.599025 28 C 7.598585 4.076004 1.343637 4.028228 4.600619 29 C 7.839990 3.615091 2.350487 4.941568 5.075988 30 C 6.918817 2.342551 3.607344 4.793813 4.656332 31 C 5.594982 1.355356 4.064570 3.683343 3.646881 32 H 8.051914 6.904983 6.651084 4.770903 3.124342 33 H 6.774436 3.368095 4.859946 4.238433 2.133846 34 H 4.139533 4.783926 5.734632 0.973455 3.216814 35 H 2.846545 2.273824 6.228483 3.356642 4.118211 36 H 2.454834 7.222924 10.621080 6.054076 6.856545 37 H 4.433106 8.678404 11.348408 6.563558 7.238717 38 H 6.778877 10.754293 12.659950 7.962196 8.730026 39 H 7.115260 9.728485 9.772126 5.791027 7.435789 40 H 4.914251 7.362830 8.002592 3.636336 5.619984 41 H 6.572548 4.511691 2.587930 2.244653 3.715162 42 H 8.874291 4.501552 2.594514 5.984736 6.037917 43 H 7.356549 2.554680 4.505875 5.763235 5.390865 44 H 4.133867 2.331838 6.137823 3.359710 2.076119 45 H 3.536107 3.864925 6.737812 2.713839 2.043654 46 H 4.210905 4.653883 5.519028 2.609274 5.163147 47 H 3.469653 4.388365 6.610954 3.934998 5.954095 48 H 4.613220 3.479311 4.914858 3.342468 5.238875 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457745 6.418052 0.000000 9 N 9.114890 11.203586 7.625499 0.000000 10 C 1.319911 1.359459 5.741828 9.892534 0.000000 11 C 2.203864 1.320521 5.641917 11.270512 2.087289 12 C 2.435441 3.601307 3.344725 9.965408 3.472422 13 C 3.303309 4.372494 2.957971 9.973683 4.272761 14 C 4.627376 5.866906 2.475137 10.039001 5.723437 15 C 5.746362 6.874847 3.182907 10.375885 6.757499 16 C 4.744608 6.429265 1.302479 8.885836 6.003443 17 C 6.063146 8.060020 2.305037 7.760482 7.381472 18 C 5.260547 7.368947 1.379568 6.862787 6.565699 19 C 8.190589 10.336711 6.483222 1.159634 9.053887 20 C 5.623862 7.852360 2.463278 5.388115 6.850075 21 C 6.506205 8.760193 3.726226 4.831172 7.694599 22 C 7.214926 9.469917 4.871032 3.508440 8.295434 23 C 7.143220 9.353041 5.080212 2.595390 8.127030 24 C 6.346004 8.504681 4.247559 3.510251 7.326868 25 C 5.535523 7.715275 2.868341 4.833079 6.648046 26 C 4.006492 4.281185 4.423663 11.317544 4.601620 27 C 4.350201 4.329989 5.192396 11.495537 4.677917 28 C 5.415358 4.865889 6.543583 12.811310 5.495197 29 C 6.108841 5.333375 7.212175 13.893680 6.176456 30 C 5.870055 5.289925 6.683883 13.756041 6.118640 31 C 4.887222 4.783460 5.352537 12.532894 5.380512 32 H 2.098875 2.150929 6.372613 9.604351 1.080692 33 H 3.231963 2.147882 6.119678 12.209866 3.147005 34 H 3.242377 4.981888 1.940923 8.135435 4.357415 35 H 5.105782 6.107527 3.316849 10.932716 6.143379 36 H 6.933357 8.957787 3.347535 7.717319 8.240916 37 H 6.869004 9.080794 4.065245 5.634843 8.084285 38 H 8.032392 10.272284 5.828231 3.489521 9.083057 39 H 6.610623 8.651920 4.887950 3.492843 7.467577 40 H 5.150339 7.212375 2.524445 5.647087 6.232767 41 H 4.139037 4.397026 4.943528 10.696276 4.476674 42 H 7.045751 6.041385 8.287056 14.896854 6.985863 43 H 6.668361 5.972396 7.441545 14.663992 6.893679 44 H 3.259717 3.972868 4.039774 10.880211 4.124339 45 H 2.514041 4.193959 2.734324 9.117773 3.749469 46 H 5.639140 6.896835 3.003291 9.652984 6.632619 47 H 6.652395 7.873256 3.486011 10.573369 7.727700 48 H 6.077909 6.861590 4.185707 11.333292 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341560 1.553606 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836560 3.921453 2.559724 1.535478 0.000000 16 C 5.440349 2.967217 2.521455 1.506360 2.487616 17 C 7.216876 4.772978 4.810987 3.917130 4.685157 18 C 6.660113 4.353722 4.258096 3.669365 4.360596 19 C 10.316064 8.894127 8.894562 8.911583 9.277892 20 C 7.360526 5.317591 5.263893 4.932122 5.495772 21 C 8.329534 6.337141 6.494188 6.138181 6.787859 22 C 9.198865 7.409573 7.556986 7.334840 7.902964 23 C 9.201050 7.604572 7.592221 7.529712 7.943116 24 C 8.332474 6.780511 6.574040 6.590285 6.879186 25 C 7.369317 5.594501 5.325797 5.230658 5.568214 26 C 3.217584 2.512079 1.526221 2.538031 3.004589 27 C 3.594284 3.566210 2.532647 3.629436 3.683467 28 C 4.229628 4.701103 3.806254 4.779593 4.687573 29 C 4.541550 5.062637 4.350428 5.133930 5.129470 30 C 4.243716 4.382539 3.848955 4.427859 4.662677 31 C 3.587120 3.107756 2.563073 3.125039 3.627829 32 H 3.130627 4.458668 5.201513 6.632118 7.611728 33 H 1.080525 2.857290 3.530636 4.814850 5.834476 34 H 4.346103 2.647231 1.924676 2.497887 3.087360 35 H 4.881454 2.752515 2.166795 1.092306 2.155049 36 H 8.141599 5.731118 5.870015 4.953892 5.685156 37 H 8.568788 6.484882 6.782016 6.303499 7.067946 38 H 10.027244 8.261990 8.513455 8.264622 8.883897 39 H 8.584747 7.244487 6.919447 7.065954 7.216370 40 H 6.835251 5.128241 4.622215 4.608485 4.788860 41 H 3.891039 3.804670 2.724043 3.871315 3.833886 42 H 5.365190 6.107085 5.433257 6.185848 6.097866 43 H 4.904056 5.065640 4.698150 5.102200 5.376012 44 H 2.740754 1.090564 2.189778 2.811711 4.229965 45 H 3.310523 1.090418 2.180626 2.759272 4.195805 46 H 6.011860 4.217488 2.779041 2.168628 1.091927 47 H 6.795794 4.716811 3.511151 2.172376 1.092462 48 H 5.800209 4.242992 2.824062 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614324 5.703159 0.000000 20 C 3.596452 2.537602 1.474765 4.228483 0.000000 21 C 4.717107 3.035212 2.503636 3.719977 1.400001 22 C 5.973021 4.411917 3.775580 2.453711 2.420792 23 C 6.316866 5.203215 4.267411 1.435757 2.792726 24 C 5.537980 4.938904 3.764605 2.454499 2.420651 25 C 4.155223 3.756303 2.486662 3.721090 1.399564 26 C 3.866600 6.243142 5.750798 10.267264 6.753485 27 C 4.883227 7.243200 6.559684 10.510801 7.371000 28 C 6.139041 8.536735 7.913696 11.847673 8.752711 29 C 6.585592 8.990661 8.553620 12.890553 9.543808 30 C 5.873349 8.211425 7.955668 12.701673 9.082105 31 C 4.526569 6.845388 6.597953 11.457351 7.748652 32 H 6.796887 7.995191 7.091435 8.860836 7.165917 33 H 5.699447 7.612962 7.191143 11.224707 8.043361 34 H 2.465325 4.208087 3.188212 7.078557 3.782461 35 H 2.119893 4.265967 4.328696 9.791871 5.699094 36 H 3.490292 1.079728 2.208209 6.610734 2.939277 37 H 4.822899 2.753928 2.728917 4.585233 2.160666 38 H 6.860239 5.078124 4.649194 2.674222 3.403877 39 H 6.179572 5.875426 4.633397 2.675618 3.403751 40 H 3.776939 4.022122 2.685671 4.594856 2.150318 41 H 4.905699 7.147535 6.289738 9.754619 6.914163 42 H 7.651002 10.058591 9.631640 13.909757 10.615939 43 H 6.516163 8.768628 8.653598 13.591661 9.855015 44 H 3.360072 5.098180 4.953650 9.792545 6.061735 45 H 2.574944 3.925612 3.505210 8.033394 4.421395 46 H 2.772037 4.808907 4.204777 8.592077 5.104833 47 H 2.697993 4.502218 4.416592 9.465943 5.610547 48 H 3.440248 5.717159 5.413430 10.251425 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008945 9.046847 9.004997 7.912162 6.708789 27 C 8.684997 9.588931 9.348327 8.143233 7.066439 28 C 10.068221 10.972509 10.709568 9.484575 8.431880 29 C 10.821553 11.825506 11.689683 10.520354 9.386257 30 C 10.294535 11.398772 11.425344 10.350081 9.126739 31 C 8.937443 10.065878 10.152136 9.127168 7.871685 32 H 7.919901 8.351914 8.078768 7.333183 6.846645 33 H 9.042476 9.998638 10.057713 9.169809 8.123770 34 H 5.100139 5.985510 5.825316 4.715976 3.535699 35 H 6.793250 8.061657 8.386874 7.535404 6.162834 36 H 2.942329 4.261381 5.271734 5.279899 4.280029 37 H 1.084508 2.133700 3.385937 3.872477 3.401232 38 H 2.147358 1.083906 2.156640 3.407117 3.872506 39 H 3.872199 3.407248 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391294 2.142976 1.083572 41 H 8.246940 9.035974 8.663381 7.405591 6.430568 42 H 11.899705 12.892597 12.728950 11.540082 10.427782 43 H 11.020187 12.176585 12.286725 11.258001 10.001983 44 H 6.998829 8.151632 8.473084 7.720526 6.495909 45 H 5.339616 6.428719 6.726422 6.025631 4.851424 46 H 6.463726 7.450383 7.320599 6.160142 4.928919 47 H 6.816349 7.972979 8.115180 7.141704 5.825884 48 H 7.845052 8.947097 8.939448 7.825686 6.543548 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442792 2.786062 2.381293 1.390392 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384207 32 H 5.574485 5.511312 6.296733 7.067115 7.117531 33 H 3.037153 3.513563 3.888580 3.882825 3.446259 34 H 3.197239 3.608349 4.992935 5.876643 5.635545 35 H 2.756842 4.038621 4.997269 5.053576 4.097524 36 H 7.296593 8.318244 9.606651 10.029993 9.206151 37 H 8.305469 9.122032 10.490567 11.129269 10.477978 38 H 10.017965 10.604748 11.989085 12.811833 12.339391 39 H 8.140759 8.187739 9.476495 10.605292 10.576438 40 H 5.904427 6.147468 7.491403 8.494917 8.326451 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986254 4.920866 4.979273 4.051859 45 H 3.461144 4.469734 5.690343 6.120152 5.428714 46 H 3.332322 3.678972 4.773054 5.479246 5.251493 47 H 4.011551 4.744165 5.669393 5.993659 5.429991 48 H 2.669580 3.206071 3.958813 4.274819 3.880789 31 32 33 34 35 31 C 0.000000 32 H 6.419457 0.000000 33 H 2.988453 4.161548 0.000000 34 H 4.435699 4.992949 4.912389 0.000000 35 H 2.821874 7.126042 4.730013 3.499225 0.000000 36 H 7.842624 8.806734 8.543768 5.247738 5.211173 37 H 9.099090 8.376399 9.216769 5.630119 6.805318 38 H 10.992054 9.096622 10.832026 7.005987 8.928831 39 H 9.429554 7.383549 9.447012 5.001400 8.073489 40 H 7.129110 6.497513 7.548174 2.760950 5.623667 41 H 3.366816 5.165713 4.088603 3.167177 4.521380 42 H 3.386801 7.828408 4.644975 6.929806 6.061189 43 H 2.135332 7.911384 3.972711 6.557248 4.570005 44 H 2.816149 5.159379 2.707783 3.629713 2.568558 45 H 4.111730 4.597309 3.801685 2.534804 3.068140 46 H 4.260618 7.379396 6.166122 2.657942 3.061181 47 H 4.436032 8.580410 6.759998 3.902090 2.514657 48 H 3.080694 7.836363 5.637039 3.751637 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336826 0.000000 38 H 4.727220 2.458531 0.000000 39 H 6.290404 4.956415 4.301633 0.000000 40 H 4.745901 4.297046 4.956070 2.473172 0.000000 41 H 8.223260 8.795583 10.074082 7.347555 5.466916 42 H 11.094000 12.212370 13.883362 11.584438 9.516818 43 H 9.714088 11.119720 13.085312 11.536934 9.243431 44 H 5.988554 7.000896 8.948063 8.245525 6.077290 45 H 4.831442 5.443128 7.240892 6.601203 4.560207 46 H 5.819974 6.901546 8.477848 6.381171 4.040662 47 H 5.394367 7.007785 8.907630 7.552420 5.154217 48 H 6.715041 8.126551 9.938004 8.087096 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468568 5.976011 4.531988 0.000000 45 H 4.538885 7.175205 6.084289 1.772637 0.000000 46 H 3.518177 6.439735 6.086284 4.761946 4.406863 47 H 4.912601 6.913834 6.011008 4.912789 4.850452 48 H 3.563283 5.176637 4.579731 4.426497 4.754070 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504168203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5079636146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000199 -0.000023 -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1638 135. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3108 1486. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 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 -0.000000293 0.000001075 0.000000893 2 9 0.000000286 0.000001539 0.000000921 3 9 -0.000001013 0.000000159 -0.000000311 4 8 -0.000000423 -0.000000013 -0.000000463 5 7 0.000001092 -0.000000531 0.000000057 6 7 0.000000646 -0.000000926 -0.000000094 7 7 0.000001691 -0.000001095 -0.000000233 8 7 -0.000000358 -0.000000098 0.000000464 9 7 0.000000616 -0.000002931 -0.000001213 10 6 0.000000995 -0.000000936 -0.000000018 11 6 0.000001269 0.000000209 0.000001048 12 6 0.000001114 0.000000462 0.000000613 13 6 0.000000131 -0.000000047 0.000000676 14 6 -0.000000290 0.000000776 -0.000000080 15 6 -0.000001115 0.000000949 0.000000174 16 6 0.000000142 0.000000933 0.000000285 17 6 0.000000474 0.000000520 0.000000267 18 6 -0.000000256 0.000000028 -0.000000057 19 6 -0.000002021 -0.000002017 -0.000002404 20 6 -0.000000327 -0.000000516 -0.000000202 21 6 0.000000196 -0.000000622 -0.000000766 22 6 0.000000692 -0.000001441 -0.000000593 23 6 0.000000641 -0.000001752 -0.000000467 24 6 -0.000000290 -0.000001450 -0.000000844 25 6 -0.000000773 -0.000001029 -0.000000778 26 6 -0.000000157 0.000000506 0.000000087 27 6 -0.000000338 0.000000291 -0.000000322 28 6 -0.000000574 0.000000717 0.000000056 29 6 -0.000000483 0.000000924 0.000000533 30 6 0.000000003 0.000001426 0.000000331 31 6 -0.000000176 0.000001641 0.000000859 32 1 0.000001485 -0.000001751 -0.000000200 33 1 0.000001232 0.000000084 0.000000784 34 1 -0.000000169 -0.000000244 -0.000000169 35 1 -0.000000065 0.000001439 0.000000766 36 1 0.000000402 0.000000650 0.000000419 37 1 0.000000435 -0.000000410 -0.000000138 38 1 0.000000433 -0.000001432 -0.000000750 39 1 -0.000000923 -0.000001851 -0.000001382 40 1 -0.000000746 -0.000000783 -0.000000870 41 1 -0.000000609 -0.000000049 -0.000000235 42 1 -0.000000481 0.000001246 0.000000495 43 1 0.000000047 0.000001802 0.000001108 44 1 0.000001013 0.000000666 0.000000942 45 1 0.000000788 0.000000197 0.000000575 46 1 -0.000001342 0.000000814 -0.000000192 47 1 -0.000001356 0.000001449 0.000000265 48 1 -0.000001244 0.000001420 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002931 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 0.000001048 RMS 0.000000175 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= -1.19D-08 DEPred=-1.19D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00287 0.00409 0.00502 0.00714 Eigenvalues --- 0.00747 0.00893 0.01082 0.01325 0.01494 Eigenvalues --- 0.01589 0.01705 0.01799 0.01818 0.01870 Eigenvalues --- 0.01908 0.01979 0.02038 0.02074 0.02163 Eigenvalues --- 0.02200 0.02210 0.02244 0.02326 0.02340 Eigenvalues --- 0.02453 0.02558 0.02589 0.02791 0.02943 Eigenvalues --- 0.03006 0.03491 0.03918 0.04101 0.04453 Eigenvalues --- 0.04810 0.04909 0.05119 0.05273 0.05432 Eigenvalues --- 0.05546 0.05626 0.06308 0.06370 0.06996 Eigenvalues --- 0.07498 0.08166 0.08364 0.08951 0.09986 Eigenvalues --- 0.11133 0.12724 0.13450 0.13653 0.14127 Eigenvalues --- 0.14314 0.14475 0.14852 0.15040 0.15349 Eigenvalues --- 0.15607 0.15767 0.15856 0.15949 0.16285 Eigenvalues --- 0.16359 0.17535 0.18215 0.19215 0.19773 Eigenvalues --- 0.20776 0.21511 0.21640 0.21821 0.22253 Eigenvalues --- 0.22399 0.22629 0.22776 0.23397 0.23739 Eigenvalues --- 0.23894 0.24650 0.24954 0.25478 0.25946 Eigenvalues --- 0.27424 0.28245 0.29013 0.29192 0.30276 Eigenvalues --- 0.31068 0.32420 0.32889 0.33453 0.33654 Eigenvalues --- 0.33982 0.34264 0.34524 0.34628 0.35072 Eigenvalues --- 0.35217 0.35246 0.35388 0.35628 0.35721 Eigenvalues --- 0.35876 0.36059 0.36164 0.36527 0.36823 Eigenvalues --- 0.37072 0.37847 0.38330 0.38603 0.40558 Eigenvalues --- 0.41561 0.42003 0.42381 0.44209 0.44909 Eigenvalues --- 0.45075 0.46137 0.46576 0.47051 0.47604 Eigenvalues --- 0.48283 0.48537 0.49227 0.50045 0.50591 Eigenvalues --- 0.51678 0.52594 0.53890 0.58454 0.60176 Eigenvalues --- 0.61520 0.64547 1.27495 Eigenvalue 1 is 2.20D-07 Eigenvector: D61 D60 D55 D54 D62 1 0.27354 0.27312 0.27195 0.27152 0.27133 D56 D58 D57 D59 D65 1 0.26974 0.24747 0.24704 0.24525 0.20944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-1.33542860D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.40395 0.00444 0.29070 0.26617 0.03474 Iteration 1 RMS(Cart)= 0.00004846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00001 0.00001 2.56126 R4 2.53911 0.00000 0.00000 -0.00001 -0.00001 2.53910 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 -0.00002 -0.00002 2.73367 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56902 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 -0.00001 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00001 0.00001 2.04943 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 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-0.00866 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.379101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925871 6.672849 2 9 0 -2.016756 10.808378 2.836421 3 9 0 2.401824 9.484328 -0.008828 4 8 0 1.073543 8.395173 4.459957 5 7 0 1.118818 11.162717 5.088446 6 7 0 2.141164 10.899675 5.933380 7 7 0 2.716649 12.529598 4.474656 8 7 0 -0.509339 7.358219 6.484854 9 7 0 3.786681 4.284900 11.984611 10 6 0 3.070493 11.743853 5.526106 11 6 0 1.482725 12.129581 4.227276 12 6 0 -0.105849 10.394594 5.141462 13 6 0 -0.065422 9.168563 4.188089 14 6 0 -1.363904 8.315539 4.368354 15 6 0 -1.368333 7.099398 3.430968 16 6 0 -1.496628 7.856797 5.797009 17 6 0 -2.208041 7.236869 8.038199 18 6 0 -0.889372 7.009043 7.764253 19 6 0 2.996909 4.748083 11.272942 20 6 0 0.111157 6.432775 8.681745 21 6 0 -0.107157 6.404065 10.064320 22 6 0 0.833360 5.849650 10.917503 23 6 0 2.017864 5.320616 10.392557 24 6 0 2.251801 5.352516 9.013731 25 6 0 1.302040 5.905734 8.169112 26 6 0 0.056808 9.654393 2.746428 27 6 0 1.182308 9.332466 1.990221 28 6 0 1.304636 9.809537 0.695281 29 6 0 0.340811 10.608807 0.103126 30 6 0 -0.787671 10.936469 0.846326 31 6 0 -0.908140 10.458279 2.139714 32 1 0 4.036018 11.799213 6.008382 33 1 0 0.825726 12.505554 3.456218 34 1 0 0.919338 7.960262 5.317097 35 1 0 -2.220488 8.950647 4.131643 36 1 0 -2.756238 7.023331 8.943568 37 1 0 -1.010066 6.833148 10.484803 38 1 0 0.659204 5.832754 11.987192 39 1 0 3.171020 4.943608 8.610170 40 1 0 1.477367 5.927295 7.100035 41 1 0 1.958708 8.715631 2.422247 42 1 0 0.471837 10.964838 -0.911426 43 1 0 -1.573615 11.558417 0.434872 44 1 0 -0.944820 11.045791 4.893670 45 1 0 -0.215918 10.058792 6.173029 46 1 0 -0.485774 6.482508 3.612159 47 1 0 -2.261974 6.493627 3.598072 48 1 0 -1.360906 7.421107 2.387157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896699 0.000000 3 F 8.727219 5.419631 0.000000 4 O 4.652294 4.243746 4.787549 0.000000 5 N 5.466660 3.876726 5.517726 2.838370 0.000000 6 N 5.978065 5.185344 6.113999 3.095693 1.352145 7 N 7.655868 5.296370 5.429034 4.448987 2.190472 8 N 2.553428 5.242802 7.427187 2.771461 4.367500 9 N 9.349801 12.646147 13.145130 8.993102 10.098463 10 C 7.255546 5.830062 6.015651 4.042046 2.082858 11 C 6.608558 3.990792 5.078059 3.763957 1.344942 12 C 4.094904 3.022581 5.800214 2.419317 1.446594 13 C 4.035070 2.885083 4.878638 1.403312 2.487914 14 C 2.848239 2.997879 5.891221 2.440467 3.845629 15 C 3.718651 3.811885 5.633309 2.949680 5.044176 16 C 1.734154 4.212772 7.180148 2.946750 4.274544 17 C 1.718466 6.312746 9.542356 4.991420 5.931384 18 C 2.540036 6.323723 8.796578 4.085678 5.333458 19 C 8.192886 11.534250 12.250080 7.963502 9.106193 20 C 3.986616 7.605375 9.491321 4.754017 6.024908 21 C 4.705202 8.676812 10.828264 6.063617 6.993361 22 C 6.079420 9.900305 11.621345 6.945306 7.892279 23 C 6.761652 10.172949 11.210385 6.748362 7.941789 24 C 6.292602 9.281496 9.924764 5.602045 7.102812 25 C 4.975590 7.967931 8.994139 4.472957 6.095895 26 C 5.262922 2.374753 3.622079 2.357025 2.981268 27 C 6.428715 3.623311 2.346588 2.643851 3.599007 28 C 7.598589 4.076004 1.343634 4.028228 4.600601 29 C 7.839990 3.615087 2.350481 4.941563 5.075976 30 C 6.918821 2.342549 3.607336 4.793812 4.656337 31 C 5.594987 1.355360 4.064563 3.683341 3.646891 32 H 8.051956 6.905011 6.651023 4.770888 3.124334 33 H 6.774468 3.368124 4.859880 4.238412 2.133842 34 H 4.139559 4.783949 5.734633 0.973455 3.216798 35 H 2.846534 2.273823 6.228489 3.356632 4.118214 36 H 2.454836 7.222927 10.621088 6.054085 6.856569 37 H 4.433076 8.678343 11.348393 6.563544 7.238645 38 H 6.778860 10.754265 12.659984 7.962219 8.729974 39 H 7.115264 9.728552 9.772253 5.791112 7.435818 40 H 4.914256 7.362899 8.002689 3.636414 5.620026 41 H 6.572556 4.511701 2.587928 2.244655 3.715139 42 H 8.874292 4.501548 2.594503 5.984730 6.037898 43 H 7.356554 2.554676 4.505866 5.763234 5.390874 44 H 4.133928 2.331885 6.137807 3.359713 2.076105 45 H 3.536168 3.864951 6.737799 2.713844 2.043646 46 H 4.210831 4.653905 5.519120 2.609314 5.163187 47 H 3.469606 4.388317 6.610977 3.935022 5.954106 48 H 4.613202 3.479308 4.914851 3.342432 5.238859 6 7 8 9 10 6 N 0.000000 7 N 2.261793 0.000000 8 N 4.457712 6.418026 0.000000 9 N 9.114843 11.203546 7.625511 0.000000 10 C 1.319910 1.359466 5.741793 9.892482 0.000000 11 C 2.203861 1.320523 5.641885 11.270469 2.087283 12 C 2.435428 3.601301 3.344709 9.965382 3.472405 13 C 3.303303 4.372481 2.957962 9.973697 4.272747 14 C 4.627371 5.866899 2.475139 10.039022 5.723425 15 C 5.746367 6.874840 3.182935 10.375952 6.757495 16 C 4.744601 6.429261 1.302479 8.885844 6.003432 17 C 6.063167 8.060049 2.305037 7.760476 7.381493 18 C 5.260538 7.368946 1.379569 6.862788 6.565688 19 C 8.190562 10.336693 6.483238 1.159634 9.053858 20 C 5.623844 7.852352 2.463289 5.388114 6.850057 21 C 6.506160 8.760159 3.726223 4.831185 7.694556 22 C 7.214886 9.469887 4.871037 3.508457 8.295394 23 C 7.143204 9.353036 5.080229 2.595391 8.127014 24 C 6.346004 8.504692 4.247583 3.510241 7.326867 25 C 5.535527 7.715289 2.868367 4.833072 6.648047 26 C 4.006486 4.281160 4.423660 11.317572 4.601603 27 C 4.350178 4.329927 5.192403 11.495587 4.677875 28 C 5.415336 4.865818 6.543594 12.811368 5.495152 29 C 6.108825 5.333321 7.212179 13.893722 6.176423 30 C 5.870055 5.289905 6.683887 13.756070 6.118630 31 C 4.887226 4.783451 5.352537 12.532915 5.380508 32 H 2.098873 2.150933 6.372576 9.604290 1.080692 33 H 3.231959 2.147879 6.119648 12.209828 3.146999 34 H 3.242347 4.981854 1.940936 8.135459 4.357375 35 H 5.105778 6.107526 3.316845 10.932721 6.143371 36 H 6.933385 8.957826 3.347534 7.717301 8.240945 37 H 6.868940 9.080739 4.065221 5.634871 8.084223 38 H 8.032343 10.272244 5.828230 3.489551 9.083009 39 H 6.610638 8.651946 4.887981 3.492819 7.467590 40 H 5.150366 7.212409 2.524479 5.647077 6.232788 41 H 4.139008 4.396953 4.943541 10.696339 4.476620 42 H 7.045727 6.041318 8.287060 14.896897 6.985820 43 H 6.668366 5.972387 7.441547 14.664014 6.893677 44 H 3.259700 3.972859 4.039765 10.880175 4.124318 45 H 2.514031 4.193960 2.734305 9.117737 3.749458 46 H 5.639170 6.896862 3.003299 9.653047 6.632645 47 H 6.652409 7.873248 3.486081 10.573493 7.727703 48 H 6.077880 6.861544 4.185719 11.333339 6.940924 11 12 13 14 15 11 C 0.000000 12 C 2.523783 0.000000 13 C 3.341544 1.553611 0.000000 14 C 4.761314 2.550072 1.564034 0.000000 15 C 5.836555 3.921475 2.559737 1.535483 0.000000 16 C 5.440339 2.967225 2.521450 1.506359 2.487622 17 C 7.216891 4.773000 4.810989 3.917124 4.685145 18 C 6.660102 4.353723 4.258095 3.669366 4.360611 19 C 10.316040 8.894113 8.894586 8.911609 9.277962 20 C 7.360508 5.317584 5.263902 4.932134 5.495810 21 C 8.329486 6.337102 6.494174 6.138174 6.787887 22 C 9.198823 7.409540 7.556984 7.334844 7.903007 23 C 9.201036 7.604566 7.592247 7.529738 7.943181 24 C 8.332481 6.780526 6.574083 6.590323 6.879260 25 C 7.369327 5.594522 5.325838 5.230696 5.568279 26 C 3.217562 2.512079 1.526223 2.538029 3.004600 27 C 3.594234 3.566200 2.532650 3.629442 3.683492 28 C 4.229575 4.701094 3.806259 4.779602 4.687601 29 C 4.541512 5.062629 4.350430 5.133936 5.129489 30 C 4.243705 4.382545 3.848962 4.427866 4.662688 31 C 3.587115 3.107766 2.563080 3.125042 3.627836 32 H 3.130621 4.458651 5.201500 6.632106 7.611724 33 H 1.080525 2.857276 3.530621 4.814841 5.834471 34 H 4.346071 2.647231 1.924683 2.497905 3.087395 35 H 4.881450 2.752529 2.166791 1.092305 2.155049 36 H 8.141622 5.731143 5.870017 4.953886 5.685141 37 H 8.568713 6.484813 6.781971 6.303462 7.067944 38 H 10.027189 8.261944 8.513444 8.264617 8.883933 39 H 8.584772 7.244519 6.919509 7.066007 7.216460 40 H 6.835285 5.128289 4.622277 4.608537 4.788934 41 H 3.890982 3.804660 2.724049 3.871324 3.833919 42 H 5.365145 6.107073 5.433259 6.185855 6.097888 43 H 4.904056 5.065649 4.698157 5.102207 5.376019 44 H 2.740739 1.090564 2.189788 2.811737 4.229997 45 H 3.310515 1.090417 2.180630 2.759285 4.195827 46 H 6.011887 4.217526 2.779080 2.168628 1.091923 47 H 6.795781 4.716829 3.511160 2.172379 1.092463 48 H 5.800173 4.242993 2.824047 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735750 6.614312 5.703159 0.000000 20 C 3.596458 2.537596 1.474766 4.228482 0.000000 21 C 4.717097 3.035201 2.503631 3.719982 1.400000 22 C 5.973018 4.411903 3.775577 2.453718 2.420791 23 C 6.316877 5.203201 4.267410 1.435758 2.792725 24 C 5.538000 4.938891 3.764604 2.454498 2.420647 25 C 4.155245 3.756292 2.486662 3.721089 1.399561 26 C 3.866595 6.243140 5.750800 10.267303 6.753500 27 C 4.883230 7.243206 6.559695 10.510864 7.371029 28 C 6.139048 8.536742 7.913710 11.847744 8.752744 29 C 6.585594 8.990661 8.553626 12.890606 9.543829 30 C 5.873352 8.211427 7.955673 12.701712 9.082122 31 C 4.526570 6.845389 6.597956 11.457382 7.748665 32 H 6.796874 7.995212 7.091423 8.860800 7.165896 33 H 5.699436 7.612971 7.191130 11.224685 8.043343 34 H 2.465343 4.208111 3.188232 7.078594 3.782490 35 H 2.119888 4.265955 4.328689 9.791881 5.699094 36 H 3.490289 1.079728 2.208206 6.610706 2.939262 37 H 4.822864 2.753907 2.728900 4.585249 2.160661 38 H 6.860228 5.078108 4.649189 2.674234 3.403875 39 H 6.179602 5.875414 4.633398 2.675612 3.403749 40 H 3.776970 4.022110 2.685669 4.594856 2.150313 41 H 4.905707 7.147549 6.289756 9.754697 6.914202 42 H 7.651005 10.058593 9.631647 13.909812 10.615960 43 H 6.516167 8.768629 8.653601 13.591692 9.855027 44 H 3.360089 5.098204 4.953651 9.792521 6.061725 45 H 2.574955 3.925642 3.505211 8.033368 4.421383 46 H 2.772015 4.808856 4.204761 8.592142 5.104851 47 H 2.698020 4.502227 4.416645 9.466066 5.610631 48 H 3.440253 5.717155 5.413438 10.251478 6.539542 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788220 2.425585 1.398894 0.000000 25 C 2.413708 2.788631 2.408003 1.386174 0.000000 26 C 8.008936 9.046854 9.005035 7.912220 6.708840 27 C 8.685006 9.588960 9.348388 8.143311 7.066507 28 C 10.068232 10.972540 10.709635 9.484660 8.431953 29 C 10.821549 11.825520 11.689733 10.520426 9.386318 30 C 10.294523 11.398775 11.425382 10.350141 9.126794 31 C 8.937427 10.065876 10.152167 9.127220 7.871734 32 H 7.919858 8.351874 8.078747 7.333175 6.846640 33 H 9.042425 9.998594 10.057700 9.169819 8.123783 34 H 5.100154 5.985535 5.825357 4.716026 3.535751 35 H 6.793225 8.061642 8.386883 7.535430 6.162861 36 H 2.942313 4.261356 5.271704 5.279867 4.280003 37 H 1.084510 2.133710 3.385945 3.872480 3.401229 38 H 2.147357 1.083905 2.156641 3.407119 3.872506 39 H 3.872199 3.407249 2.156109 1.083988 2.147860 40 H 3.394850 3.872187 3.391297 2.142977 1.083572 41 H 8.246964 9.036019 8.663456 7.405681 6.430644 42 H 11.899701 12.892611 12.729002 11.540155 10.427844 43 H 11.020168 12.176580 12.286756 11.258057 10.002034 44 H 6.998781 8.151588 8.473069 7.720536 6.495928 45 H 5.339570 6.428678 6.726404 6.025634 4.851436 46 H 6.463736 7.450414 7.320655 6.160209 4.928972 47 H 6.816423 7.973072 8.115294 7.141825 5.825995 48 H 7.845069 8.947127 8.939496 7.825740 6.543595 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405899 1.385435 0.000000 29 C 2.824643 2.428639 1.385077 0.000000 30 C 2.442796 2.786061 2.381289 1.390388 0.000000 31 C 1.394797 2.379028 2.720961 2.393789 1.384208 32 H 5.574470 5.511272 6.296690 7.067084 7.117523 33 H 3.037129 3.513514 3.888526 3.882785 3.446246 34 H 3.197245 3.608352 4.992941 5.876647 5.635555 35 H 2.756838 4.038625 4.997277 5.053582 4.097531 36 H 7.296593 8.318251 9.606659 10.029994 9.206153 37 H 8.305425 9.122007 10.490542 11.129226 10.477926 38 H 10.017960 10.604766 11.989105 12.811834 12.339378 39 H 8.140840 8.187844 9.476610 10.605393 10.576526 40 H 5.904502 6.147557 7.491496 8.495001 8.326530 41 H 2.145597 1.081633 2.146358 3.402944 3.867589 42 H 3.907610 3.404256 2.147040 1.083163 2.162604 43 H 3.409821 3.868989 3.377976 2.162601 1.083431 44 H 2.747707 3.986247 4.920858 4.979268 4.051868 45 H 3.461143 4.469728 5.690337 6.120146 5.428718 46 H 3.332377 3.679055 4.773141 5.479315 5.251547 47 H 4.011544 4.744183 5.669406 5.993650 5.429965 48 H 2.669561 3.206055 3.958808 4.274818 3.880790 31 32 33 34 35 31 C 0.000000 32 H 6.419454 0.000000 33 H 2.988445 4.161542 0.000000 34 H 4.435710 4.992907 4.912363 0.000000 35 H 2.821878 7.126033 4.730008 3.499239 0.000000 36 H 7.842625 8.806765 8.543784 5.247761 5.211161 37 H 9.099037 8.376342 9.216687 5.630113 6.805260 38 H 10.992037 9.096575 10.831967 7.006007 8.928804 39 H 9.429631 7.383553 9.447044 5.001460 8.073532 40 H 7.129182 6.497525 7.548213 2.761018 5.623712 41 H 3.366818 5.165662 4.088552 3.167180 4.521388 42 H 3.386797 7.828366 4.644928 6.929808 6.061198 43 H 2.135333 7.911383 3.972711 6.557260 4.570014 44 H 2.816165 5.159358 2.707767 3.629720 2.568588 45 H 4.111738 4.597297 3.801674 2.534809 3.068149 46 H 4.260663 7.379420 6.166152 2.657990 3.061178 47 H 4.436005 8.580417 6.759976 3.902155 2.514631 48 H 3.080689 7.836318 5.637007 3.751633 2.474189 36 37 38 39 40 36 H 0.000000 37 H 2.336812 0.000000 38 H 4.727194 2.458541 0.000000 39 H 6.290372 4.956419 4.301636 0.000000 40 H 4.745874 4.297039 4.956070 2.473178 0.000000 41 H 8.223274 8.795577 10.074119 7.347670 5.467011 42 H 11.094001 12.212327 13.883362 11.584541 9.516903 43 H 9.714089 11.119661 13.085289 11.537017 9.243507 44 H 5.988581 7.000814 8.948001 8.245554 6.077338 45 H 4.831474 5.443055 7.240838 6.601221 4.560244 46 H 5.819916 6.901526 8.477873 6.381259 4.040725 47 H 5.394369 7.007825 8.907714 7.552557 5.154333 48 H 6.715036 8.126541 9.938028 8.087166 5.700745 41 42 43 44 45 41 H 0.000000 42 H 4.287551 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468562 5.976002 4.532002 0.000000 45 H 4.538881 7.175195 6.084296 1.772632 0.000000 46 H 3.518270 6.439808 6.086330 4.761990 4.406891 47 H 4.912639 6.913829 6.010971 4.912807 4.850480 48 H 3.563266 5.176643 4.579738 4.426519 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322665 0.0729774 0.0655152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5496907317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5072375294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000105 -0.000009 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2784 374. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000002251 0.000002611 2 9 0.000003016 0.000000753 0.000000831 3 9 0.000001546 -0.000000494 -0.000001905 4 8 0.000003672 -0.000001908 0.000000523 5 7 0.000002621 -0.000001030 -0.000001563 6 7 0.000003130 0.000001589 0.000000940 7 7 -0.000001491 -0.000006533 0.000007194 8 7 0.000000606 -0.000000881 0.000002085 9 7 -0.000000427 -0.000002944 -0.000001138 10 6 0.000005528 0.000001091 -0.000002694 11 6 0.000002488 0.000004209 -0.000002705 12 6 -0.000005637 -0.000002393 0.000000646 13 6 -0.000000924 0.000000972 -0.000001223 14 6 -0.000001287 0.000001658 -0.000000284 15 6 -0.000002725 0.000004928 0.000001498 16 6 -0.000000489 -0.000001542 -0.000000744 17 6 -0.000000469 -0.000000271 0.000000388 18 6 -0.000000701 0.000001388 -0.000000488 19 6 -0.000001571 -0.000001864 -0.000002905 20 6 -0.000002104 0.000001291 -0.000001526 21 6 -0.000001756 -0.000000726 0.000000127 22 6 0.000000688 -0.000002386 -0.000000597 23 6 0.000000662 -0.000000279 -0.000001841 24 6 0.000000317 -0.000002150 0.000001066 25 6 0.000000539 -0.000001570 -0.000002055 26 6 0.000001656 0.000001205 -0.000001995 27 6 -0.000000471 0.000000081 -0.000000283 28 6 -0.000000497 -0.000001946 0.000005560 29 6 -0.000000127 0.000002918 -0.000002916 30 6 -0.000001418 0.000001798 0.000002917 31 6 -0.000003597 0.000001565 0.000002124 32 1 0.000001773 -0.000001852 -0.000000367 33 1 0.000000776 -0.000000267 0.000000112 34 1 -0.000001634 0.000000948 -0.000001355 35 1 -0.000000290 0.000001789 0.000000493 36 1 0.000000032 0.000000403 0.000000297 37 1 0.000002700 -0.000001342 0.000000243 38 1 0.000000774 -0.000001228 -0.000000472 39 1 -0.000001427 -0.000001669 -0.000001375 40 1 -0.000000308 -0.000000789 -0.000001000 41 1 -0.000001820 0.000000856 -0.000000552 42 1 -0.000000903 0.000001387 -0.000000503 43 1 -0.000000223 0.000001820 0.000001188 44 1 -0.000000129 -0.000000399 0.000000007 45 1 0.000000777 -0.000000291 0.000001035 46 1 0.000000986 -0.000000921 -0.000000189 47 1 -0.000000379 0.000001935 0.000000088 48 1 -0.000001478 0.000000842 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007194 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006066 RMS 0.000001129 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= 7.65D-10 DEPred=-5.38D-11 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00237 0.00374 0.00415 0.00602 Eigenvalues --- 0.00795 0.00873 0.00918 0.01399 0.01450 Eigenvalues --- 0.01580 0.01672 0.01752 0.01817 0.01918 Eigenvalues --- 0.01932 0.02032 0.02074 0.02128 0.02170 Eigenvalues --- 0.02178 0.02212 0.02237 0.02311 0.02337 Eigenvalues --- 0.02409 0.02508 0.02632 0.02670 0.02961 Eigenvalues --- 0.03062 0.03453 0.03612 0.04382 0.04582 Eigenvalues --- 0.04723 0.04986 0.05155 0.05243 0.05428 Eigenvalues --- 0.05523 0.05923 0.06286 0.06525 0.07035 Eigenvalues --- 0.07656 0.08062 0.08185 0.08756 0.11080 Eigenvalues --- 0.11965 0.12793 0.13304 0.14044 0.14100 Eigenvalues --- 0.14192 0.14606 0.14829 0.15075 0.15387 Eigenvalues --- 0.15563 0.15800 0.15832 0.16112 0.16239 Eigenvalues --- 0.17210 0.17793 0.18605 0.19489 0.20155 Eigenvalues --- 0.20795 0.21349 0.21659 0.21752 0.22182 Eigenvalues --- 0.22372 0.22755 0.22894 0.23364 0.24059 Eigenvalues --- 0.24515 0.24789 0.25254 0.25980 0.27378 Eigenvalues --- 0.27694 0.28699 0.29347 0.29923 0.30116 Eigenvalues --- 0.31059 0.31718 0.32919 0.33295 0.33543 Eigenvalues --- 0.34171 0.34463 0.34661 0.34795 0.34859 Eigenvalues --- 0.35157 0.35300 0.35365 0.35594 0.35670 Eigenvalues --- 0.35848 0.36011 0.36155 0.36241 0.36526 Eigenvalues --- 0.36960 0.37924 0.38437 0.39080 0.40513 Eigenvalues --- 0.41368 0.41965 0.42505 0.43747 0.44354 Eigenvalues --- 0.45184 0.45458 0.46205 0.46939 0.47709 Eigenvalues --- 0.47843 0.48942 0.49341 0.49877 0.50595 Eigenvalues --- 0.51405 0.52163 0.52502 0.54435 0.58507 Eigenvalues --- 0.60595 0.64324 1.25739 Eigenvalue 1 is 6.87D-06 Eigenvector: D75 D73 D76 D74 D19 1 -0.37530 -0.36685 -0.36250 -0.35406 -0.19398 D16 D18 D15 D55 D54 1 -0.18528 -0.16111 -0.15241 -0.14585 -0.13259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-5.65899677D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02917 0.27913 0.00431 0.72987 -0.04248 Iteration 1 RMS(Cart)= 0.00006250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56126 0.00000 -0.00001 0.00000 -0.00001 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00000 2.54158 R9 2.73367 0.00001 0.00002 0.00000 0.00002 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56902 0.00000 -0.00001 0.00000 -0.00001 2.56901 R12 2.49543 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00001 0.00000 0.00001 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 -0.00001 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 -0.00001 2.63359 R44 2.63579 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04398 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61743 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 0.00000 -0.00001 0.00001 -0.00001 1.86318 A3 1.91281 0.00000 0.00000 0.00000 -0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00001 0.00000 0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00001 1.78761 A7 1.78546 0.00001 0.00001 0.00000 0.00002 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 -0.00001 0.00000 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95466 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90275 0.00000 0.00001 0.00001 0.00001 1.90276 A17 1.85839 0.00000 0.00000 -0.00001 -0.00001 1.85838 A18 1.93029 0.00000 -0.00001 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 -0.00001 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92934 0.00000 0.00000 0.00000 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91566 0.00000 -0.00001 0.00000 -0.00002 1.91565 A25 1.90766 0.00000 0.00001 0.00000 0.00001 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94336 0.00000 -0.00001 0.00001 0.00000 1.94336 A28 1.92683 0.00000 0.00000 -0.00001 0.00000 1.92682 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00001 0.00001 0.00001 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92178 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00001 0.00000 0.00001 1.92848 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14462 A41 2.15394 0.00000 -0.00001 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00001 1.99294 A46 2.08170 0.00000 -0.00001 0.00000 -0.00002 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09972 0.00000 0.00001 0.00000 0.00000 2.09972 A53 2.07681 0.00000 -0.00001 0.00001 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09472 A57 2.09197 0.00000 -0.00001 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00001 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13998 0.00000 -0.00001 0.00000 -0.00001 2.13997 A68 2.04409 0.00000 0.00001 0.00000 0.00001 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10127 0.00000 0.00001 0.00000 0.00001 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08421 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05134 0.00000 0.00001 0.00000 0.00001 2.05135 A83 2.14759 0.00000 0.00000 0.00000 -0.00001 2.14758 A84 3.14083 0.00000 -0.00002 0.00000 -0.00001 3.14081 A85 3.14273 0.00000 0.00001 0.00000 0.00001 3.14273 D1 -0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00008 D2 3.12822 0.00000 0.00001 -0.00001 0.00000 3.12822 D3 0.00820 0.00000 0.00001 0.00000 0.00002 0.00821 D4 -3.11211 0.00000 0.00001 0.00001 0.00002 -3.11209 D5 1.24439 0.00000 0.00002 -0.00002 0.00000 1.24439 D6 -0.87055 0.00000 0.00004 -0.00002 0.00002 -0.87054 D7 -2.97057 0.00000 0.00003 -0.00002 0.00001 -2.97056 D8 0.00568 0.00000 -0.00001 0.00000 -0.00002 0.00566 D9 3.08519 0.00000 0.00001 0.00000 0.00001 3.08519 D10 -0.00701 0.00000 0.00001 0.00000 0.00001 -0.00700 D11 3.14065 0.00000 0.00000 0.00000 -0.00001 3.14065 D12 -3.07971 0.00000 -0.00002 0.00000 -0.00001 -3.07972 D13 0.06796 0.00000 -0.00002 -0.00001 -0.00003 0.06793 D14 -1.59318 0.00000 -0.00001 -0.00003 -0.00004 -1.59322 D15 2.54811 0.00000 -0.00001 -0.00003 -0.00004 2.54807 D16 0.50354 0.00000 -0.00001 -0.00004 -0.00005 0.50349 D17 1.47273 0.00000 0.00001 -0.00002 -0.00001 1.47272 D18 -0.66916 0.00000 0.00002 -0.00003 -0.00001 -0.66917 D19 -2.71373 0.00000 0.00001 -0.00004 -0.00003 -2.71376 D20 -0.00273 0.00000 0.00001 0.00000 0.00002 -0.00271 D21 3.13200 0.00000 0.00001 0.00000 0.00001 3.13201 D22 -0.00128 0.00000 -0.00001 0.00000 -0.00001 -0.00129 D23 -3.13588 0.00000 -0.00001 0.00000 0.00000 -3.13588 D24 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D25 3.14015 0.00000 0.00001 0.00001 0.00002 3.14016 D26 -0.00811 0.00000 0.00001 0.00001 0.00002 -0.00810 D27 -3.13631 0.00000 -0.00002 0.00001 0.00000 -3.13631 D28 0.01484 0.00000 0.00000 -0.00001 0.00000 0.01484 D29 -3.13715 0.00000 0.00000 0.00000 0.00000 -3.13716 D30 0.94171 0.00000 0.00000 -0.00001 -0.00001 0.94170 D31 3.06487 0.00000 0.00000 -0.00001 -0.00001 3.06485 D32 -1.10220 0.00000 -0.00001 -0.00001 -0.00002 -1.10221 D33 3.06789 0.00000 0.00000 0.00000 0.00000 3.06789 D34 -1.09214 0.00000 0.00000 0.00000 0.00000 -1.09214 D35 1.02398 0.00000 -0.00001 0.00000 -0.00001 1.02398 D36 -1.11996 0.00000 0.00000 0.00000 0.00001 -1.11995 D37 1.00320 0.00000 0.00000 0.00001 0.00001 1.00320 D38 3.11931 0.00000 0.00000 0.00001 0.00001 3.11932 D39 -1.03719 0.00000 0.00000 0.00000 0.00000 -1.03719 D40 1.09454 0.00000 -0.00001 0.00000 -0.00001 1.09453 D41 -3.12573 0.00000 0.00000 -0.00001 -0.00001 -3.12575 D42 3.13164 0.00000 0.00000 0.00001 0.00001 3.13165 D43 -1.01982 0.00000 0.00000 0.00001 0.00000 -1.01981 D44 1.04309 0.00000 0.00000 0.00000 0.00000 1.04309 D45 1.02735 0.00000 0.00000 0.00001 0.00001 1.02736 D46 -3.12410 0.00000 0.00000 0.00000 0.00000 -3.12410 D47 -1.06119 0.00000 0.00000 -0.00001 0.00000 -1.06119 D48 -0.03124 0.00000 0.00003 -0.00001 0.00001 -0.03123 D49 -3.13944 0.00000 0.00002 -0.00001 0.00001 -3.13942 D50 2.04154 0.00000 0.00003 -0.00002 0.00001 2.04156 D51 -1.06665 0.00000 0.00002 -0.00001 0.00001 -1.06664 D52 -2.13258 0.00000 0.00002 -0.00002 0.00000 -2.13258 D53 1.04241 0.00000 0.00001 -0.00001 0.00000 1.04241 D54 1.00492 0.00000 -0.00006 -0.00003 -0.00009 1.00483 D55 3.10204 0.00000 -0.00006 -0.00004 -0.00009 3.10194 D56 -1.08953 0.00000 -0.00006 -0.00003 -0.00009 -1.08962 D57 -1.13358 0.00000 -0.00005 -0.00003 -0.00008 -1.13367 D58 0.96354 0.00000 -0.00005 -0.00003 -0.00008 0.96345 D59 3.05515 0.00000 -0.00005 -0.00003 -0.00008 3.05507 D60 3.08279 0.00000 -0.00006 -0.00003 -0.00009 3.08270 D61 -1.10327 0.00000 -0.00006 -0.00003 -0.00009 -1.10336 D62 0.98834 0.00000 -0.00006 -0.00003 -0.00009 0.98825 D63 2.36785 0.00000 -0.00005 0.00001 -0.00004 2.36781 D64 -0.78835 0.00000 -0.00002 0.00000 -0.00002 -0.78837 D65 -1.76706 0.00000 -0.00006 0.00001 -0.00005 -1.76711 D66 1.35993 0.00000 -0.00004 0.00001 -0.00003 1.35990 D67 0.30787 0.00000 -0.00005 0.00002 -0.00004 0.30783 D68 -2.84833 0.00000 -0.00003 0.00001 -0.00001 -2.84834 D69 -0.01458 0.00000 -0.00001 0.00000 -0.00001 -0.01460 D70 3.13830 0.00000 -0.00001 0.00000 -0.00001 3.13829 D71 3.10361 0.00000 -0.00001 -0.00001 -0.00002 3.10360 D72 -0.02669 0.00000 0.00000 -0.00001 -0.00002 -0.02671 D73 2.83207 0.00000 0.00003 -0.00007 -0.00004 2.83203 D74 -0.30785 0.00000 0.00003 -0.00006 -0.00004 -0.30789 D75 -0.32133 0.00000 0.00002 -0.00007 -0.00004 -0.32137 D76 2.82194 0.00000 0.00002 -0.00006 -0.00004 2.82190 D77 3.13135 0.00000 0.00001 -0.00001 0.00000 3.13136 D78 -0.02954 0.00000 0.00000 -0.00001 -0.00001 -0.02954 D79 -0.01190 0.00000 0.00001 -0.00001 0.00000 -0.01191 D80 3.11039 0.00000 0.00000 -0.00001 -0.00001 3.11038 D81 -3.13498 0.00000 -0.00001 0.00001 0.00000 -3.13498 D82 0.00075 0.00000 -0.00001 0.00001 0.00001 0.00076 D83 0.00826 0.00000 -0.00001 0.00001 0.00000 0.00826 D84 -3.13920 0.00000 0.00000 0.00002 0.00001 -3.13919 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13902 0.00000 -0.00001 0.00000 -0.00001 3.13901 D87 -3.11527 0.00000 0.00001 0.00000 0.00001 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 -0.00001 0.01647 D89 3.13889 0.00000 0.00002 0.00000 0.00002 3.13890 D90 0.00110 0.00000 -0.00001 0.00000 0.00000 0.00109 D91 0.00711 0.00000 0.00002 0.00001 0.00003 0.00714 D92 -3.13068 0.00000 0.00000 0.00001 0.00001 -3.13067 D93 3.14071 0.00000 -0.00001 0.00000 -0.00002 3.14069 D94 0.00186 0.00000 -0.00001 0.00000 -0.00001 0.00184 D95 -0.00469 0.00000 0.00001 0.00000 0.00001 -0.00468 D96 3.13964 0.00000 0.00001 0.00000 0.00001 3.13965 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13576 0.00000 0.00000 -0.00001 -0.00001 -3.13577 D99 3.13879 0.00000 0.00000 0.00000 -0.00001 3.13878 D100 0.00309 0.00000 -0.00001 -0.00001 -0.00002 0.00307 D101 -3.10864 0.00000 -0.00001 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 -0.00001 0.00000 -0.00001 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02360 0.00000 0.00001 -0.00001 0.00001 -0.02359 D106 3.10729 0.00000 0.00000 -0.00002 -0.00001 3.10727 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 -0.00001 -0.00001 -0.00002 -0.00190 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D111 0.00513 0.00000 0.00000 0.00001 0.00002 0.00515 D112 -3.13458 0.00000 0.00000 0.00002 0.00002 -3.13456 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00001 -0.00001 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D116 3.13958 0.00000 0.00001 -0.00001 -0.00001 3.13957 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14008 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 -0.00001 0.00058 D121 3.13203 0.00000 -0.00001 0.00000 0.00000 3.13203 D122 0.00095 0.00000 0.00000 0.00002 0.00002 0.00097 D123 -0.00866 0.00000 -0.00001 0.00001 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-7.540498D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991776 7.925933 6.672874 2 9 0 -2.016748 10.808358 2.836399 3 9 0 2.401860 9.484286 -0.008803 4 8 0 1.073544 8.395189 4.459987 5 7 0 1.118780 11.162718 5.088470 6 7 0 2.141091 10.899706 5.933462 7 7 0 2.716632 12.529592 4.474736 8 7 0 -0.509365 7.358224 6.484853 9 7 0 3.786699 4.284857 11.984524 10 6 0 3.070441 11.743874 5.526210 11 6 0 1.482725 12.129572 4.227300 12 6 0 -0.105896 10.394591 5.141456 13 6 0 -0.065432 9.168563 4.188088 14 6 0 -1.363916 8.315535 4.368347 15 6 0 -1.368319 7.099383 3.430986 16 6 0 -1.496652 7.856808 5.797010 17 6 0 -2.208054 7.236916 8.038218 18 6 0 -0.889392 7.009068 7.764256 19 6 0 2.996938 4.748064 11.272858 20 6 0 0.111148 6.432795 8.681726 21 6 0 -0.107108 6.404136 10.064311 22 6 0 0.833427 5.849713 10.917471 23 6 0 2.017890 5.320623 10.392493 24 6 0 2.251770 5.352469 9.013658 25 6 0 1.301995 5.905696 8.169059 26 6 0 0.056817 9.654381 2.746424 27 6 0 1.182324 9.332451 1.990236 28 6 0 1.304665 9.809507 0.695297 29 6 0 0.340849 10.608781 0.103123 30 6 0 -0.787642 10.936450 0.846312 31 6 0 -0.908132 10.458257 2.139699 32 1 0 4.035946 11.799247 6.008527 33 1 0 0.825765 12.505517 3.456197 34 1 0 0.919320 7.960281 5.317124 35 1 0 -2.220498 8.950642 4.131622 36 1 0 -2.756250 7.023380 8.943589 37 1 0 -1.009976 6.833269 10.484823 38 1 0 0.659325 5.832866 11.987170 39 1 0 3.170953 4.943510 8.610070 40 1 0 1.477286 5.927225 7.099976 41 1 0 1.958721 8.715631 2.422283 42 1 0 0.471883 10.964809 -0.911431 43 1 0 -1.573576 11.558405 0.434848 44 1 0 -0.944870 11.045776 4.893642 45 1 0 -0.215974 10.058784 6.173022 46 1 0 -0.485706 6.482549 3.612141 47 1 0 -2.261908 6.493554 3.598146 48 1 0 -1.360966 7.421067 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896692 0.000000 3 F 8.727232 5.419634 0.000000 4 O 4.652300 4.243740 4.787550 0.000000 5 N 5.466607 3.876717 5.517754 2.838354 0.000000 6 N 5.977991 5.185341 6.114076 3.095705 1.352149 7 N 7.655809 5.296384 5.429097 4.448960 2.190466 8 N 2.553432 5.242790 7.427176 2.771458 4.367485 9 N 9.349802 12.646116 13.145027 8.993036 10.098432 10 C 7.255480 5.830074 6.015738 4.042044 2.082867 11 C 6.608523 3.990805 5.078082 3.763933 1.344944 12 C 4.094852 3.022556 5.800230 2.419316 1.446603 13 C 4.035069 2.885069 4.878637 1.403319 2.487911 14 C 2.848256 2.997869 5.891221 2.440482 3.845622 15 C 3.718688 3.811888 5.633308 2.949687 5.044166 16 C 1.734160 4.212763 7.180150 2.946760 4.274525 17 C 1.718467 6.312742 9.542354 4.991414 5.931338 18 C 2.540034 6.323710 8.796561 4.085663 5.333422 19 C 8.192888 11.534212 12.249971 7.963428 9.106148 20 C 3.986613 7.605349 9.491272 4.753975 6.024864 21 C 4.705212 8.676785 10.828197 6.063553 6.993275 22 C 6.079430 9.900272 11.621255 6.945229 7.892193 23 C 6.761654 10.172910 11.210285 6.748287 7.941734 24 C 6.292596 9.281460 9.924678 5.601989 7.102800 25 C 4.975580 7.967899 8.994077 4.472916 6.095890 26 C 5.262933 2.374749 3.622076 2.357031 2.981279 27 C 6.428725 3.623307 2.346589 2.643854 3.599023 28 C 7.598598 4.076004 1.343637 4.028226 4.600620 29 C 7.840006 3.615092 2.350485 4.941568 5.075993 30 C 6.918833 2.342554 3.607342 4.793815 4.656345 31 C 5.594990 1.355356 4.064569 3.683344 3.646901 32 H 8.051882 6.905024 6.651131 4.770892 3.124345 33 H 6.774453 3.368141 4.859849 4.238371 2.133842 34 H 4.139555 4.783935 5.734633 0.973455 3.216779 35 H 2.846552 2.273813 6.228490 3.356645 4.118206 36 H 2.454837 7.222928 10.621086 6.054079 6.856525 37 H 4.433103 8.678324 11.348334 6.563482 7.238533 38 H 6.778880 10.754231 12.659884 7.962133 8.729862 39 H 7.115252 9.728513 9.772161 5.791062 7.435834 40 H 4.914241 7.362868 8.002641 3.636399 5.620060 41 H 6.572562 4.511691 2.587930 2.244651 3.715143 42 H 8.874310 4.501554 2.594513 5.984736 6.037917 43 H 7.356570 2.554686 4.505872 5.763239 5.390877 44 H 4.133873 2.331853 6.137819 3.359712 2.076123 45 H 3.536097 3.864932 6.737808 2.713834 2.043647 46 H 4.210918 4.653868 5.519030 2.609271 5.163129 47 H 3.469635 4.388382 6.610998 3.935001 5.954092 48 H 4.613210 3.479310 4.914917 3.342504 5.238905 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457694 6.417996 0.000000 9 N 9.114801 11.203464 7.625492 0.000000 10 C 1.319912 1.359459 5.741771 9.892411 0.000000 11 C 2.203862 1.320518 5.641873 11.270421 2.087288 12 C 2.435439 3.601307 3.344702 9.965377 3.472422 13 C 3.303321 4.372478 2.957962 9.973662 4.272762 14 C 4.627375 5.866896 2.475137 10.038992 5.723432 15 C 5.746372 6.874839 3.182909 10.375875 6.757503 16 C 4.744578 6.429237 1.302478 8.885829 6.003412 17 C 6.063092 8.059985 2.305038 7.760480 7.381420 18 C 5.260484 7.368889 1.379565 6.862786 6.565631 19 C 8.190502 10.336596 6.483216 1.159634 9.053769 20 C 5.623781 7.852276 2.463271 5.388116 6.849982 21 C 6.506032 8.760026 3.726206 4.831180 7.694412 22 C 7.214759 9.469745 4.871016 3.508447 8.295243 23 C 7.143129 9.352931 5.080205 2.595392 8.126914 24 C 6.345998 8.504646 4.247560 3.510249 7.326839 25 C 5.535531 7.715258 2.868346 4.833079 6.648035 26 C 4.006525 4.281182 4.423658 11.317522 4.601643 27 C 4.350236 4.329960 5.192395 11.495511 4.677933 28 C 5.415396 4.865868 6.543581 12.811280 5.495221 29 C 6.108876 5.333373 7.212175 13.893653 6.176486 30 C 5.870087 5.289943 6.683883 13.756019 6.118674 31 C 4.887256 4.783486 5.352531 12.532872 5.380549 32 H 2.098877 2.150932 6.372552 9.604204 1.080693 33 H 3.231958 2.147878 6.119637 12.209781 3.147002 34 H 3.242346 4.981822 1.940929 8.135406 4.357363 35 H 5.105775 6.107525 3.316846 10.932705 6.143375 36 H 6.933304 8.957759 3.347536 7.717317 8.240866 37 H 6.868771 9.080575 4.065212 5.634856 8.084039 38 H 8.032177 10.272065 5.828211 3.489528 9.082814 39 H 6.610682 8.651938 4.887958 3.492837 7.467614 40 H 5.150433 7.212428 2.524463 5.647085 6.232840 41 H 4.139060 4.396964 4.943529 10.696248 4.476666 42 H 7.045782 6.041377 8.287057 14.896826 6.985890 43 H 6.668388 5.972419 7.441548 14.663972 6.893712 44 H 3.259710 3.972881 4.039760 10.880183 4.124342 45 H 2.514019 4.193953 2.734290 9.117740 3.749455 46 H 5.639136 6.896793 3.003305 9.652984 6.632599 47 H 6.652389 7.873248 3.485992 10.573332 7.727693 48 H 6.077954 6.861616 4.185713 11.333292 6.941009 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341542 1.553607 0.000000 14 C 4.761317 2.550056 1.564037 0.000000 15 C 5.836555 3.921456 2.559731 1.535477 0.000000 16 C 5.440330 2.967204 2.521453 1.506363 2.487616 17 C 7.216857 4.772966 4.810987 3.917134 4.685153 18 C 6.660072 4.353700 4.258087 3.669363 4.360591 19 C 10.315978 8.894096 8.894544 8.911576 9.277884 20 C 7.360462 5.317560 5.263876 4.932115 5.495765 21 C 8.329398 6.337052 6.494135 6.138161 6.787858 22 C 9.198728 7.409493 7.556938 7.334823 7.902963 23 C 9.200967 7.604539 7.592202 7.529705 7.943109 24 C 8.332453 6.780526 6.574050 6.590285 6.879170 25 C 7.369312 5.594525 5.325814 5.230661 5.568195 26 C 3.217573 2.512084 1.526223 2.538035 3.004605 27 C 3.594243 3.566208 2.532648 3.629444 3.683494 28 C 4.229593 4.701100 3.806253 4.779600 4.687601 29 C 4.541534 5.062634 4.350429 5.133940 5.129503 30 C 4.243723 4.382540 3.848957 4.427868 4.662704 31 C 3.587139 3.107761 2.563074 3.125039 3.627841 32 H 3.130627 4.458669 5.201519 6.632115 7.611736 33 H 1.080523 2.857289 3.530603 4.814838 5.834460 34 H 4.346047 2.647223 1.924684 2.497909 3.087387 35 H 4.881456 2.752507 2.166792 1.092306 2.155055 36 H 8.141590 5.731113 5.870018 4.953898 5.685150 37 H 8.568604 6.484747 6.781935 6.303465 7.067945 38 H 10.027067 8.261882 8.513392 8.264600 8.883901 39 H 8.584770 7.244537 6.919480 7.065961 7.216349 40 H 6.835306 5.128316 4.622267 4.608498 4.788832 41 H 3.890971 3.804662 2.724043 3.871325 3.833919 42 H 5.365168 6.107079 5.433258 6.185859 6.097905 43 H 4.904070 5.065641 4.698154 5.102213 5.376044 44 H 2.740774 1.090564 2.189782 2.811717 4.229975 45 H 3.310525 1.090418 2.180624 2.759265 4.195798 46 H 6.011822 4.217479 2.779031 2.168625 1.091928 47 H 6.795794 4.716809 3.511155 2.172375 1.092462 48 H 5.800231 4.243012 2.824086 2.173741 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226540 1.365957 0.000000 19 C 7.735732 6.614320 5.703157 0.000000 20 C 3.596445 2.537599 1.474762 4.228484 0.000000 21 C 4.717090 3.035218 2.503630 3.719982 1.399999 22 C 5.973007 4.411919 3.775576 2.453714 2.420791 23 C 6.316858 5.203209 4.267408 1.435759 2.792726 24 C 5.537978 4.938892 3.764602 2.454500 2.420650 25 C 4.155223 3.756289 2.486659 3.721091 1.399564 26 C 3.866602 6.243145 5.750793 10.267246 6.753471 27 C 4.883233 7.243204 6.559681 10.510780 7.370987 28 C 6.139047 8.536739 7.913692 11.847649 8.752697 29 C 6.585600 8.990668 8.553618 12.890532 9.543796 30 C 5.873356 8.211433 7.955666 12.701655 9.082094 31 C 4.526568 6.845390 6.597946 11.457333 7.748638 32 H 6.796853 7.995126 7.091358 8.860694 7.165811 33 H 5.699432 7.612958 7.191111 11.224628 8.043306 34 H 2.465344 4.208096 3.188212 7.078531 3.782446 35 H 2.119893 4.265970 4.328692 9.791862 5.699085 36 H 3.490293 1.079729 2.208210 6.610728 2.939274 37 H 4.822869 2.753942 2.728907 4.585242 2.160661 38 H 6.860222 5.078133 4.649191 2.674223 3.403876 39 H 6.179575 5.875410 4.633394 2.675616 3.403750 40 H 3.776945 4.022103 2.685669 4.594857 2.150318 41 H 4.905707 7.147540 6.289736 9.754597 6.914151 42 H 7.651012 10.058601 9.631640 13.909735 10.615928 43 H 6.516175 8.768641 8.653600 13.591645 9.855007 44 H 3.360068 5.098177 4.953636 9.792519 6.061711 45 H 2.574922 3.925593 3.505180 8.033361 4.421357 46 H 2.772048 4.808919 4.204788 8.592080 5.104840 47 H 2.697978 4.502191 4.416563 9.465908 5.610514 48 H 3.440247 5.717152 5.413427 10.251427 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788222 2.425584 1.398893 0.000000 25 C 2.413710 2.788631 2.408003 1.386175 0.000000 26 C 8.008896 9.046802 9.004978 7.912173 6.708805 27 C 8.684949 9.588885 9.348308 8.143244 7.066457 28 C 10.068171 10.972460 10.709546 9.484583 8.431895 29 C 10.821505 11.825460 11.689663 10.520365 9.386274 30 C 10.294489 11.398728 11.425327 10.350092 9.126757 31 C 8.937393 10.065832 10.152118 9.127177 7.871699 32 H 7.919690 8.351695 8.078631 7.333147 6.846629 33 H 9.042359 9.998519 10.057637 9.169785 8.123761 34 H 5.100090 5.985462 5.825292 4.715980 3.535716 35 H 6.793225 8.061635 8.386863 7.535403 6.162836 36 H 2.942352 4.261394 5.271728 5.279879 4.280008 37 H 1.084507 2.133706 3.385940 3.872477 3.401230 38 H 2.147360 1.083905 2.156637 3.407116 3.872506 39 H 3.872199 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391296 2.142976 1.083572 41 H 8.246893 9.035928 8.663361 7.405603 6.430587 42 H 11.899658 12.892550 12.728930 11.540093 10.427799 43 H 11.020144 12.176544 12.286711 11.258015 10.002002 44 H 6.998748 8.151559 8.473056 7.720542 6.495935 45 H 5.339516 6.428633 6.726385 6.025643 4.851447 46 H 6.463743 7.450398 7.320604 6.160133 4.928908 47 H 6.816337 7.972964 8.115146 7.141648 5.825824 48 H 7.845051 8.947099 8.939449 7.825683 6.543544 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405891 1.385431 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393795 1.384210 32 H 5.574516 5.511343 6.296775 7.067160 7.117576 33 H 3.037110 3.513478 3.888494 3.882765 3.446238 34 H 3.197246 3.608352 4.992936 5.876648 5.635553 35 H 2.756844 4.038628 4.997275 5.053586 4.097533 36 H 7.296600 8.318250 9.606657 10.030003 9.206163 37 H 8.305392 9.121956 10.490490 11.129192 10.477901 38 H 10.017903 10.604683 11.989017 12.811767 12.339327 39 H 8.140792 8.187774 9.476529 10.605326 10.576471 40 H 5.904476 6.147520 7.491450 8.494964 8.326497 41 H 2.145590 1.081630 2.146354 3.402945 3.867587 42 H 3.907608 3.404261 2.147050 1.083164 2.162606 43 H 3.409821 3.868991 3.377980 2.162603 1.083432 44 H 2.747709 3.986252 4.920861 4.979269 4.051859 45 H 3.461146 4.469731 5.690339 6.120149 5.428715 46 H 3.332313 3.678972 4.773055 5.479251 5.251495 47 H 4.011576 4.744201 5.669437 5.993715 5.430044 48 H 2.669619 3.206130 3.958872 4.274875 3.880832 31 32 33 34 35 31 C 0.000000 32 H 6.419501 0.000000 33 H 2.988451 4.161546 0.000000 34 H 4.435707 4.992900 4.912328 0.000000 35 H 2.821873 7.126038 4.730016 3.499241 0.000000 36 H 7.842630 8.806669 8.543777 5.247747 5.211180 37 H 9.099011 8.376126 9.216611 5.630049 6.805276 38 H 10.991990 9.096342 10.831873 7.005926 8.928804 39 H 9.429585 7.383588 9.447024 5.001425 8.073497 40 H 7.129153 6.497588 7.548214 2.761015 5.623681 41 H 3.366815 5.165724 4.088497 3.167177 4.521388 42 H 3.386802 7.828451 4.644910 6.929811 6.061202 43 H 2.135336 7.911425 3.972708 6.557260 4.570020 44 H 2.816156 5.159381 2.707811 3.629713 2.568558 45 H 4.111734 4.597292 3.801691 2.534791 3.068128 46 H 4.260608 7.379382 6.166069 2.657961 3.061184 47 H 4.436062 8.580401 6.759998 3.902101 2.514675 48 H 3.080718 7.836412 5.637042 3.751679 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336882 0.000000 38 H 4.727246 2.458540 0.000000 39 H 6.290376 4.956415 4.301631 0.000000 40 H 4.745871 4.297042 4.956070 2.473174 0.000000 41 H 8.223266 8.795510 10.074017 7.347592 5.466974 42 H 11.094013 12.212294 13.883295 11.584472 9.516865 43 H 9.714106 11.119647 13.085251 11.536969 9.243478 44 H 5.988559 7.000768 8.947961 8.245574 6.077361 45 H 4.831431 5.442978 7.240777 6.601251 4.560280 46 H 5.819983 6.901566 8.477870 6.381151 4.040633 47 H 5.394335 7.007786 8.907628 7.552351 5.154136 48 H 6.715030 8.126543 9.938007 8.087094 5.700684 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519667 0.000000 44 H 4.468560 5.976003 4.531988 0.000000 45 H 4.538877 7.175200 6.084291 1.772640 0.000000 46 H 3.518187 6.439746 6.086293 4.761944 4.406849 47 H 4.912636 6.913900 6.011071 4.912802 4.850433 48 H 3.563348 5.176698 4.579774 4.426518 4.754077 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774106 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322642 0.0729780 0.0655160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5523841702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5099309249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000027 0.000018 -0.000017 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 8.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1111 589. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3665 3664. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002072 0.000000471 0.000000272 2 9 0.000000833 0.000001451 0.000000593 3 9 -0.000000478 0.000000183 -0.000000147 4 8 -0.000001271 0.000000443 -0.000001236 5 7 0.000002056 0.000000403 0.000001229 6 7 0.000001536 -0.000001147 -0.000000378 7 7 0.000004234 0.000000302 0.000000998 8 7 -0.000001451 -0.000000202 -0.000000749 9 7 -0.000000643 -0.000002420 -0.000002137 10 6 0.000000144 -0.000001592 0.000000457 11 6 -0.000000620 -0.000001288 -0.000000396 12 6 0.000002173 -0.000000361 0.000000661 13 6 0.000001006 -0.000001215 0.000000520 14 6 -0.000000070 0.000001911 0.000003002 15 6 -0.000000719 0.000001051 0.000000854 16 6 -0.000000779 0.000001154 -0.000001283 17 6 -0.000000627 0.000000622 0.000000016 18 6 -0.000000504 0.000000446 0.000001051 19 6 -0.000001311 -0.000001862 -0.000001837 20 6 0.000000742 -0.000000720 0.000000029 21 6 0.000000744 -0.000001927 0.000000392 22 6 0.000000422 -0.000000776 -0.000000632 23 6 0.000000940 -0.000002302 -0.000001541 24 6 -0.000000918 -0.000001387 -0.000000318 25 6 -0.000000072 -0.000000915 -0.000000045 26 6 -0.000002323 0.000000840 0.000001974 27 6 0.000000108 -0.000000307 0.000000366 28 6 -0.000000299 0.000001449 -0.000002042 29 6 -0.000000613 0.000001038 0.000001029 30 6 -0.000000813 0.000001121 0.000001934 31 6 0.000000589 0.000002699 -0.000000495 32 1 0.000000881 -0.000001864 -0.000000634 33 1 0.000000386 0.000000898 -0.000000388 34 1 -0.000001283 0.000000194 -0.000000704 35 1 -0.000000088 0.000000629 0.000000186 36 1 0.000000965 0.000000925 0.000000288 37 1 0.000000323 -0.000000493 0.000000380 38 1 -0.000000045 -0.000001485 -0.000000449 39 1 -0.000000477 -0.000001797 -0.000001567 40 1 -0.000000918 -0.000001137 -0.000001104 41 1 -0.000000367 -0.000000778 -0.000000208 42 1 -0.000000395 0.000001005 0.000000302 43 1 0.000000029 0.000001236 0.000001426 44 1 0.000000853 0.000000842 0.000000870 45 1 -0.000000007 0.000000534 0.000000391 46 1 -0.000001511 0.000000766 -0.000000172 47 1 -0.000001229 0.000001587 -0.000000047 48 1 -0.000001203 0.000001777 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002431 RMS 0.000000555 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= -4.55D-10 DEPred=-7.54D-10 R= 6.03D-01 Trust test= 6.03D-01 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00076 0.00236 0.00369 0.00428 0.00612 Eigenvalues --- 0.00755 0.00899 0.00934 0.00960 0.01492 Eigenvalues --- 0.01623 0.01712 0.01767 0.01836 0.01907 Eigenvalues --- 0.01935 0.01988 0.02058 0.02109 0.02147 Eigenvalues --- 0.02195 0.02219 0.02250 0.02320 0.02334 Eigenvalues --- 0.02405 0.02533 0.02654 0.02746 0.02936 Eigenvalues --- 0.03077 0.03458 0.03738 0.04407 0.04514 Eigenvalues --- 0.04982 0.05113 0.05249 0.05275 0.05518 Eigenvalues --- 0.05649 0.05712 0.06233 0.06486 0.07046 Eigenvalues --- 0.07843 0.07992 0.08071 0.08798 0.11139 Eigenvalues --- 0.11993 0.12574 0.13691 0.13788 0.14132 Eigenvalues --- 0.14326 0.14575 0.14670 0.15078 0.15421 Eigenvalues --- 0.15570 0.15759 0.15836 0.16078 0.16288 Eigenvalues --- 0.16794 0.18162 0.19166 0.19574 0.20408 Eigenvalues --- 0.21059 0.21182 0.21614 0.21894 0.22279 Eigenvalues --- 0.22401 0.22910 0.22980 0.23105 0.23554 Eigenvalues --- 0.24570 0.24812 0.25739 0.25824 0.27812 Eigenvalues --- 0.28031 0.28783 0.29152 0.30159 0.30331 Eigenvalues --- 0.31308 0.32005 0.32888 0.33438 0.33656 Eigenvalues --- 0.34220 0.34366 0.34634 0.34896 0.34929 Eigenvalues --- 0.35147 0.35321 0.35418 0.35580 0.35671 Eigenvalues --- 0.35872 0.36041 0.36286 0.36550 0.36750 Eigenvalues --- 0.37503 0.37812 0.38857 0.39559 0.40986 Eigenvalues --- 0.41106 0.42422 0.42829 0.43812 0.44439 Eigenvalues --- 0.45167 0.45859 0.45938 0.47451 0.47520 Eigenvalues --- 0.48531 0.49325 0.49611 0.50190 0.50389 Eigenvalues --- 0.51857 0.52018 0.53121 0.54725 0.58355 Eigenvalues --- 0.61262 0.64223 1.26388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-1.51341582D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08931 0.03757 0.62598 0.00513 0.24202 Iteration 1 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00001 0.00000 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 -0.00001 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00001 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 -0.00001 -0.00001 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61808 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 0.00000 -0.00001 0.00000 -0.00001 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00980 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 -0.00001 0.00000 0.00000 1.90276 A17 1.85838 0.00000 0.00001 0.00000 0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89779 0.00000 -0.00001 -0.00001 -0.00001 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00001 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94336 0.00000 -0.00001 0.00001 0.00000 1.94335 A28 1.92682 0.00000 0.00001 0.00000 0.00000 1.92682 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90283 0.00000 -0.00001 0.00000 -0.00001 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92178 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 -0.00001 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 -0.00001 1.99293 A46 2.08169 0.00000 0.00000 0.00000 0.00001 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09972 0.00000 0.00000 0.00000 0.00001 2.09973 A53 2.07680 0.00000 -0.00001 0.00000 -0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 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0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14273 0.00000 0.00000 0.00000 0.00000 3.14274 D1 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00007 D2 3.12822 0.00000 0.00001 0.00000 0.00000 3.12822 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11209 0.00000 -0.00001 -0.00002 -0.00003 -3.11212 D5 1.24439 0.00000 0.00002 -0.00001 0.00001 1.24440 D6 -0.87054 0.00000 0.00002 0.00000 0.00001 -0.87052 D7 -2.97056 0.00000 0.00002 0.00000 0.00001 -2.97054 D8 0.00566 0.00000 0.00000 -0.00001 0.00000 0.00566 D9 3.08519 0.00000 0.00000 0.00001 0.00001 3.08520 D10 -0.00700 0.00000 -0.00001 0.00001 0.00000 -0.00700 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07972 0.00000 -0.00001 -0.00001 -0.00001 -3.07973 D13 0.06793 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0.00000 0.00002 0.00001 0.00003 3.10730 D107 -3.13277 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00190 0.00000 0.00001 0.00001 0.00002 -0.00188 D109 3.13981 0.00000 -0.00001 0.00000 -0.00001 3.13980 D110 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D111 0.00515 0.00000 -0.00001 -0.00001 -0.00002 0.00513 D112 -3.13456 0.00000 -0.00002 0.00000 -0.00002 -3.13458 D113 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14076 D114 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D115 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D116 3.13957 0.00000 0.00001 0.00000 0.00001 3.13958 D117 0.00053 0.00000 0.00000 0.00000 0.00001 0.00054 D118 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 -0.00001 3.13202 D122 0.00097 0.00000 -0.00001 -0.00001 -0.00002 0.00095 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13973 0.00000 -0.00002 -0.00001 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.770407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925970 6.672886 2 9 0 -2.016727 10.808382 2.836412 3 9 0 2.401850 9.484256 -0.008812 4 8 0 1.073546 8.395182 4.459984 5 7 0 1.118798 11.162731 5.088451 6 7 0 2.141138 10.899700 5.933404 7 7 0 2.716615 12.529643 4.474715 8 7 0 -0.509358 7.358210 6.484852 9 7 0 3.786670 4.284827 11.984549 10 6 0 3.070464 11.743891 5.526152 11 6 0 1.482701 12.129620 4.227305 12 6 0 -0.105874 10.394599 5.141456 13 6 0 -0.065422 9.168569 4.188092 14 6 0 -1.363907 8.315552 4.368358 15 6 0 -1.368325 7.099402 3.430990 16 6 0 -1.496637 7.856820 5.797017 17 6 0 -2.208040 7.236938 8.038223 18 6 0 -0.889383 7.009064 7.764260 19 6 0 2.996918 4.748043 11.272879 20 6 0 0.111148 6.432781 8.681734 21 6 0 -0.107153 6.404037 10.064310 22 6 0 0.833376 5.849618 10.917475 23 6 0 2.017881 5.320607 10.392510 24 6 0 2.251806 5.352532 9.013686 25 6 0 1.302036 5.905758 8.169084 26 6 0 0.056823 9.654385 2.746428 27 6 0 1.182324 9.332441 1.990234 28 6 0 1.304656 9.809481 0.695286 29 6 0 0.340831 10.608743 0.103109 30 6 0 -0.787650 10.936425 0.846305 31 6 0 -0.908123 10.458263 2.139703 32 1 0 4.035988 11.799248 6.008432 33 1 0 0.825712 12.505589 3.456235 34 1 0 0.919312 7.960269 5.317116 35 1 0 -2.220489 8.950661 4.131637 36 1 0 -2.756231 7.023433 8.943604 37 1 0 -1.010055 6.833104 10.484819 38 1 0 0.659230 5.832700 11.987165 39 1 0 3.171024 4.943640 8.610110 40 1 0 1.477362 5.927344 7.100008 41 1 0 1.958719 8.715616 2.422278 42 1 0 0.471854 10.964748 -0.911455 43 1 0 -1.573595 11.558365 0.434840 44 1 0 -0.944853 11.045783 4.893647 45 1 0 -0.215953 10.058802 6.173025 46 1 0 -0.485731 6.482546 3.612157 47 1 0 -2.261934 6.493595 3.598132 48 1 0 -1.360948 7.421093 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652287 4.243738 4.787548 0.000000 5 N 5.466599 3.876695 5.517753 2.838370 0.000000 6 N 5.978002 5.185320 6.114032 3.095695 1.352150 7 N 7.655799 5.296348 5.429133 4.449007 2.190466 8 N 2.553431 5.242801 7.427172 2.771459 4.367516 9 N 9.349799 12.646130 13.145056 8.993060 10.098478 10 C 7.255483 5.830042 6.015715 4.042060 2.082865 11 C 6.608503 3.990771 5.078137 3.763984 1.344944 12 C 4.094840 3.022549 5.800231 2.419319 1.446602 13 C 4.035057 2.885069 4.878637 1.403317 2.487912 14 C 2.848248 2.997872 5.891215 2.440474 3.845619 15 C 3.718686 3.811888 5.633293 2.949680 5.044165 16 C 1.734159 4.212767 7.180140 2.946749 4.274531 17 C 1.718465 6.312738 9.542343 4.991405 5.931345 18 C 2.540037 6.323718 8.796558 4.085664 5.333450 19 C 8.192885 11.534224 12.249995 7.963449 9.106190 20 C 3.986615 7.605362 9.491281 4.753988 6.024904 21 C 4.705206 8.676822 10.828233 6.063594 6.993374 22 C 6.079425 9.900304 11.621293 6.945269 7.892284 23 C 6.761656 10.172923 11.210304 6.748307 7.941776 24 C 6.292605 9.281454 9.924673 5.601983 7.102787 25 C 4.975592 7.967892 8.994066 4.472903 6.095870 26 C 5.262919 2.374745 3.622078 2.357031 2.981270 27 C 6.428711 3.623306 2.346589 2.643852 3.599020 28 C 7.598583 4.076004 1.343637 4.028226 4.600623 29 C 7.839986 3.615091 2.350489 4.941567 5.076000 30 C 6.918812 2.342552 3.607344 4.793813 4.656347 31 C 5.594978 1.355356 4.064570 3.683343 3.646889 32 H 8.051892 6.904990 6.651077 4.770893 3.124342 33 H 6.774424 3.368108 4.859960 4.238441 2.133846 34 H 4.139534 4.783928 5.734629 0.973454 3.216806 35 H 2.846540 2.273820 6.228488 3.356640 4.118201 36 H 2.454833 7.222915 10.621074 6.054068 6.856518 37 H 4.433095 8.678384 11.348392 6.563544 7.238678 38 H 6.778868 10.754276 12.659939 7.962187 8.729988 39 H 7.115265 9.728492 9.772136 5.791037 7.435779 40 H 4.914261 7.362842 8.002601 3.636347 5.619982 41 H 6.572549 4.511690 2.587929 2.244650 3.715146 42 H 8.874288 4.501554 2.594514 5.984735 6.037931 43 H 7.356541 2.554680 4.505876 5.763234 5.390882 44 H 4.133852 2.331843 6.137825 3.359715 2.076122 45 H 3.536088 3.864925 6.737812 2.713844 2.043653 46 H 4.210902 4.653879 5.519040 2.609278 5.163147 47 H 3.469647 4.388363 6.610974 3.935003 5.954093 48 H 4.613216 3.479309 4.914879 3.342477 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457732 6.418043 0.000000 9 N 9.114860 11.203554 7.625497 0.000000 10 C 1.319909 1.359461 5.741814 9.892496 0.000000 11 C 2.203864 1.320520 5.641912 11.270487 2.087290 12 C 2.435441 3.601306 3.344722 9.965397 3.472420 13 C 3.303306 4.372494 2.957969 9.973679 4.272759 14 C 4.627368 5.866902 2.475137 10.039002 5.723430 15 C 5.746361 6.874855 3.182904 10.375893 6.757502 16 C 4.744589 6.429250 1.302477 8.885832 6.003424 17 C 6.063121 8.059997 2.305036 7.760476 7.381445 18 C 5.260526 7.368929 1.379567 6.862782 6.565676 19 C 8.190558 10.336677 6.483220 1.159634 9.053849 20 C 5.623837 7.852337 2.463278 5.388112 6.850047 21 C 6.506164 8.760153 3.726222 4.831173 7.694554 22 C 7.214883 9.469872 4.871030 3.508441 8.295383 23 C 7.143186 9.353007 5.080213 2.595388 8.126990 24 C 6.345979 8.504659 4.247561 3.510246 7.326839 25 C 5.535505 7.715261 2.868345 4.833073 6.648024 26 C 4.006494 4.281189 4.423663 11.317543 4.601623 27 C 4.350197 4.329988 5.192395 11.495537 4.677914 28 C 5.415363 4.865901 6.543581 12.811310 5.495206 29 C 6.108854 5.333399 7.212172 13.893680 6.176476 30 C 5.870070 5.289951 6.683882 13.756040 6.118661 31 C 4.887230 4.783474 5.352537 12.532892 5.380523 32 H 2.098874 2.150932 6.372595 9.604304 1.080692 33 H 3.231964 2.147882 6.119676 12.209846 3.147007 34 H 3.242364 4.981879 1.940922 8.135433 4.357402 35 H 5.105772 6.107521 3.316849 10.932712 6.143369 36 H 6.933324 8.957755 3.347533 7.717309 8.240879 37 H 6.868959 9.080747 4.065239 5.634845 8.084234 38 H 8.032345 10.272234 5.828227 3.489527 9.083002 39 H 6.610603 8.651903 4.887953 3.492834 7.467552 40 H 5.150329 7.212369 2.524451 5.647079 6.232754 41 H 4.139021 4.397011 4.943527 10.696276 4.476657 42 H 7.045767 6.041414 8.287053 14.896854 6.985887 43 H 6.668380 5.972427 7.441542 14.663989 6.893705 44 H 3.259720 3.972870 4.039775 10.880198 4.124341 45 H 2.514041 4.193956 2.734322 9.117762 3.749467 46 H 5.639138 6.896841 3.003286 9.652996 6.632621 47 H 6.652390 7.873260 3.486005 10.573375 7.727699 48 H 6.077915 6.861606 4.185705 11.333302 6.940978 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341564 1.553605 0.000000 14 C 4.761323 2.550052 1.564033 0.000000 15 C 5.836571 3.921454 2.559729 1.535480 0.000000 16 C 5.440338 2.967205 2.521449 1.506360 2.487615 17 C 7.216856 4.772964 4.810979 3.917126 4.685150 18 C 6.660100 4.353714 4.258092 3.669364 4.360593 19 C 10.316038 8.894113 8.894559 8.911584 9.277901 20 C 7.360508 5.317581 5.263889 4.932122 5.495774 21 C 8.329499 6.337118 6.494175 6.138174 6.787857 22 C 9.198827 7.409550 7.556974 7.334836 7.902967 23 C 9.201024 7.604558 7.592218 7.529715 7.943127 24 C 8.332460 6.780506 6.574043 6.590292 6.879200 25 C 7.369309 5.594500 5.325802 5.230667 5.568226 26 C 3.217594 2.512080 1.526223 2.538031 3.004599 27 C 3.594290 3.566207 2.532648 3.629439 3.683484 28 C 4.229645 4.701105 3.806255 4.779593 4.687584 29 C 4.541577 5.062642 4.350429 5.133927 5.129473 30 C 4.243745 4.382547 3.848957 4.427855 4.662674 31 C 3.587137 3.107761 2.563075 3.125036 3.627831 32 H 3.130628 4.458667 5.201507 6.632108 7.611725 33 H 1.080526 2.857290 3.530643 4.814853 5.834492 34 H 4.346100 2.647230 1.924677 2.497890 3.087369 35 H 4.881450 2.752506 2.166792 1.092306 2.155052 36 H 8.141571 5.731098 5.870005 4.953889 5.685153 37 H 8.568745 6.484852 6.781998 6.303488 7.067939 38 H 10.027200 8.261963 8.513441 8.264615 8.883898 39 H 8.584738 7.244486 6.919454 7.065964 7.216390 40 H 6.835253 5.128248 4.622226 4.608499 4.788877 41 H 3.891033 3.804662 2.724043 3.871320 3.833911 42 H 5.365220 6.107092 5.433259 6.185845 6.097868 43 H 4.904087 5.065649 4.698150 5.102193 5.376003 44 H 2.740754 1.090566 2.189781 2.811707 4.229967 45 H 3.310520 1.090418 2.180627 2.759265 4.195803 46 H 6.011870 4.217488 2.779043 2.168627 1.091927 47 H 6.795802 4.716808 3.511154 2.172378 1.092462 48 H 5.800228 4.242996 2.824069 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226542 1.365957 0.000000 19 C 7.735734 6.614316 5.703153 0.000000 20 C 3.596450 2.537599 1.474763 4.228479 0.000000 21 C 4.717099 3.035206 2.503631 3.719975 1.399999 22 C 5.973014 4.411911 3.775577 2.453710 2.420791 23 C 6.316864 5.203211 4.267409 1.435754 2.792726 24 C 5.537982 4.938901 3.764603 2.454496 2.420650 25 C 4.155227 3.756301 2.486661 3.721085 1.399563 26 C 3.866597 6.243136 5.750796 10.267264 6.753484 27 C 4.883225 7.243195 6.559682 10.510802 7.370999 28 C 6.139039 8.536729 7.913693 11.847674 8.752709 29 C 6.585588 8.990654 8.553616 12.890553 9.543806 30 C 5.873345 8.211419 7.955665 12.701672 9.082103 31 C 4.526566 6.845382 6.597951 11.457349 7.748651 32 H 6.796865 7.995162 7.091408 8.860788 7.165883 33 H 5.699441 7.612947 7.191134 11.224686 8.043348 34 H 2.465322 4.208083 3.188209 7.078556 3.782460 35 H 2.119892 4.265960 4.328694 9.791867 5.699091 36 H 3.490289 1.079728 2.208208 6.610722 2.939271 37 H 4.822887 2.753921 2.728913 4.585231 2.160664 38 H 6.860230 5.078117 4.649190 2.674223 3.403875 39 H 6.179577 5.875423 4.633395 2.675614 3.403749 40 H 3.776947 4.022123 2.685672 4.594851 2.150317 41 H 4.905698 7.147531 6.289735 9.754621 6.914162 42 H 7.650998 10.058585 9.631636 13.909757 10.615936 43 H 6.516158 8.768620 8.653593 13.591658 9.855011 44 H 3.360064 5.098166 4.953644 9.792532 6.061727 45 H 2.574929 3.925595 3.505201 8.033381 4.421385 46 H 2.772035 4.808900 4.204773 8.592090 5.104836 47 H 2.697992 4.502207 4.416585 9.465950 5.610546 48 H 3.440248 5.717153 5.413427 10.251436 6.539519 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788219 2.425582 1.398891 0.000000 25 C 2.413706 2.788628 2.408000 1.386173 0.000000 26 C 8.008935 9.046839 9.004996 7.912169 6.708797 27 C 8.684987 9.588923 9.348327 8.143240 7.066447 28 C 10.068210 10.972500 10.709568 9.484581 8.431887 29 C 10.821541 11.825497 11.689682 10.520360 9.386263 30 C 10.294524 11.398763 11.425343 10.350085 9.126745 31 C 8.937432 10.065868 10.152135 9.127173 7.871692 32 H 7.919853 8.351858 8.078719 7.333144 6.846615 33 H 9.042446 9.998605 10.057691 9.169800 8.123767 34 H 5.100131 5.985503 5.825315 4.715980 3.535705 35 H 6.793238 8.061647 8.386871 7.535407 6.162840 36 H 2.942320 4.261372 5.271726 5.279892 4.280025 37 H 1.084508 2.133700 3.385936 3.872475 3.401230 38 H 2.147358 1.083906 2.156640 3.407116 3.872504 39 H 3.872196 3.407246 2.156106 1.083987 2.147858 40 H 3.394851 3.872184 3.391293 2.142974 1.083572 41 H 8.246930 9.035967 8.663382 7.405599 6.430576 42 H 11.899694 12.892588 12.728949 11.540087 10.427788 43 H 11.020174 12.176573 12.286722 11.258004 10.001987 44 H 6.998806 8.151609 8.473071 7.720522 6.495910 45 H 5.339591 6.428695 6.726408 6.025626 4.851424 46 H 6.463727 7.450390 7.320613 6.160159 4.928933 47 H 6.816345 7.972981 8.115189 7.141716 5.825893 48 H 7.845050 8.947101 8.939460 7.825701 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428641 1.385082 0.000000 30 C 2.442791 2.786061 2.381293 1.390391 0.000000 31 C 1.394795 2.379029 2.720965 2.393793 1.384208 32 H 5.574483 5.511302 6.296734 7.067130 7.117549 33 H 3.037166 3.513573 3.888601 3.882858 3.446294 34 H 3.197242 3.608348 4.992934 5.876642 5.635546 35 H 2.756842 4.038626 4.997272 5.053576 4.097522 36 H 7.296586 8.318239 9.606645 10.029985 9.206143 37 H 8.305452 9.122016 10.490551 11.129252 10.477960 38 H 10.017954 10.604737 11.989074 12.811821 12.339377 39 H 8.140770 8.187751 9.476507 10.605303 10.576448 40 H 5.904441 6.147481 7.491414 8.494928 8.326462 41 H 2.145593 1.081631 2.146355 3.402945 3.867587 42 H 3.907609 3.404260 2.147048 1.083165 2.162608 43 H 3.409816 3.868989 3.377981 2.162604 1.083431 44 H 2.747706 3.986255 4.920871 4.979282 4.051870 45 H 3.461145 4.469734 5.690346 6.120157 5.428720 46 H 3.332329 3.678987 4.773062 5.479245 5.251488 47 H 4.011561 4.744185 5.669407 5.993664 5.429991 48 H 2.669594 3.206095 3.958829 4.274824 3.880787 31 32 33 34 35 31 C 0.000000 32 H 6.419465 0.000000 33 H 2.988475 4.161550 0.000000 34 H 4.435701 4.992930 4.912390 0.000000 35 H 2.821873 7.126030 4.730013 3.499226 0.000000 36 H 7.842616 8.806696 8.543745 5.247732 5.211166 37 H 9.099072 8.376346 9.216730 5.630107 6.805301 38 H 10.992040 9.096562 10.831987 7.005980 8.928818 39 H 9.429564 7.383513 9.447010 5.001407 8.073497 40 H 7.129122 6.497489 7.548181 2.760961 5.623680 41 H 3.366815 5.165688 4.088601 3.167176 4.521386 42 H 3.386802 7.828427 4.645010 6.929805 6.061190 43 H 2.135331 7.911408 3.972749 6.557248 4.570000 44 H 2.816156 5.159383 2.707783 3.629715 2.568549 45 H 4.111734 4.597308 3.801681 2.534807 3.068128 46 H 4.260617 7.379390 6.166137 2.657950 3.061182 47 H 4.436035 8.580403 6.760012 3.902097 2.514661 48 H 3.080697 7.836368 5.637062 3.751647 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727207 2.458529 0.000000 39 H 6.290399 4.956413 4.301632 0.000000 40 H 4.745900 4.297044 4.956068 2.473171 0.000000 41 H 8.223255 8.795568 10.074073 7.347568 5.466930 42 H 11.093993 12.212353 13.883351 11.584449 9.516828 43 H 9.714078 11.119701 13.085296 11.536943 9.243441 44 H 5.988534 7.000865 8.948034 8.245525 6.077300 45 H 4.831417 5.443096 7.240864 6.601203 4.560215 46 H 5.819971 6.901542 8.477854 6.381193 4.040679 47 H 5.394361 7.007776 8.907630 7.552438 5.154232 48 H 6.715037 8.126543 9.938005 8.087118 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950593 2.519673 0.000000 44 H 4.468564 5.976022 4.532000 0.000000 45 H 4.538881 7.175212 6.084296 1.772635 0.000000 46 H 3.518202 6.439733 6.086274 4.761947 4.406862 47 H 4.912628 6.913839 6.011000 4.912787 4.850444 48 H 3.563314 5.176640 4.579721 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514320359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5089788502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000060 -0.000006 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 7.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3662 3660. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001719 0.000000861 0.000000588 2 9 -0.000000171 0.000001653 0.000000715 3 9 -0.000001031 0.000000142 -0.000000669 4 8 -0.000000474 0.000000713 -0.000001044 5 7 0.000001105 0.000000229 0.000002094 6 7 -0.000000852 -0.000002026 -0.000000394 7 7 0.000002230 -0.000000832 0.000001464 8 7 0.000000261 0.000000307 0.000000828 9 7 -0.000000340 -0.000002442 -0.000001838 10 6 0.000001930 -0.000000098 -0.000002293 11 6 0.000001794 -0.000000274 -0.000000651 12 6 -0.000000027 0.000001015 0.000000988 13 6 0.000000750 0.000000450 -0.000000669 14 6 -0.000001302 0.000000128 0.000000521 15 6 -0.000000815 0.000002245 0.000000108 16 6 -0.000002304 0.000000471 -0.000000815 17 6 -0.000000305 0.000000848 0.000001639 18 6 -0.000001420 0.000000406 -0.000000490 19 6 0.000000517 -0.000002974 -0.000000543 20 6 0.000000225 -0.000000356 -0.000000801 21 6 -0.000000237 -0.000000440 0.000001055 22 6 0.000000612 -0.000002243 -0.000000457 23 6 -0.000001127 -0.000001246 -0.000000899 24 6 0.000000272 -0.000001566 -0.000000542 25 6 -0.000000465 -0.000000706 -0.000002092 26 6 0.000001263 -0.000000429 0.000000790 27 6 -0.000001037 -0.000000022 0.000000129 28 6 -0.000000657 0.000001252 0.000000460 29 6 0.000000314 0.000000741 -0.000000226 30 6 -0.000000455 0.000001747 0.000000707 31 6 -0.000000285 0.000001410 0.000000809 32 1 0.000001162 -0.000001290 -0.000000007 33 1 0.000001344 -0.000000067 0.000001073 34 1 -0.000000400 -0.000000499 0.000000164 35 1 0.000000174 0.000000943 0.000000664 36 1 0.000000330 0.000000304 0.000000229 37 1 0.000000419 -0.000000474 -0.000000168 38 1 0.000000606 -0.000001210 -0.000000833 39 1 -0.000000695 -0.000002150 -0.000001678 40 1 -0.000000897 -0.000000926 -0.000000960 41 1 -0.000000652 -0.000000189 -0.000000263 42 1 -0.000000758 0.000001222 0.000000791 43 1 0.000000017 0.000002054 0.000000889 44 1 0.000002275 0.000000006 0.000000710 45 1 0.000001058 -0.000000023 0.000000592 46 1 -0.000001228 0.000000492 -0.000000261 47 1 -0.000001167 0.000001588 0.000000217 48 1 -0.000001277 0.000001254 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002974 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001568 RMS 0.000000395 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= -2.90D-10 DEPred=-2.77D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00382 0.00429 0.00487 0.00704 Eigenvalues --- 0.00840 0.00901 0.01002 0.01190 0.01454 Eigenvalues --- 0.01642 0.01679 0.01755 0.01803 0.01933 Eigenvalues --- 0.01954 0.01967 0.02049 0.02132 0.02159 Eigenvalues --- 0.02201 0.02229 0.02252 0.02321 0.02354 Eigenvalues --- 0.02389 0.02590 0.02684 0.02765 0.02979 Eigenvalues --- 0.03053 0.03567 0.03743 0.04214 0.04635 Eigenvalues --- 0.04964 0.05042 0.05211 0.05320 0.05512 Eigenvalues --- 0.05606 0.05850 0.06243 0.06460 0.06997 Eigenvalues --- 0.07814 0.07992 0.08109 0.08968 0.11016 Eigenvalues --- 0.11564 0.13303 0.13634 0.13764 0.14238 Eigenvalues --- 0.14351 0.14617 0.14839 0.15140 0.15430 Eigenvalues --- 0.15444 0.15792 0.15865 0.16042 0.16342 Eigenvalues --- 0.17620 0.17906 0.18745 0.19570 0.20205 Eigenvalues --- 0.21055 0.21482 0.21721 0.21801 0.22317 Eigenvalues --- 0.22428 0.22915 0.23046 0.23418 0.24373 Eigenvalues --- 0.24600 0.24946 0.25333 0.25718 0.26917 Eigenvalues --- 0.27912 0.28484 0.29726 0.29776 0.30314 Eigenvalues --- 0.30818 0.32221 0.32959 0.33784 0.33853 Eigenvalues --- 0.33973 0.34343 0.34666 0.34936 0.35102 Eigenvalues --- 0.35234 0.35343 0.35525 0.35628 0.35833 Eigenvalues --- 0.36020 0.36176 0.36454 0.36581 0.36911 Eigenvalues --- 0.37503 0.37762 0.37937 0.39367 0.41095 Eigenvalues --- 0.42032 0.42436 0.42993 0.44059 0.44658 Eigenvalues --- 0.45375 0.45762 0.46476 0.47200 0.48186 Eigenvalues --- 0.48818 0.49462 0.49580 0.50295 0.50507 Eigenvalues --- 0.51867 0.52913 0.53711 0.54647 0.58829 Eigenvalues --- 0.60717 0.64038 1.26805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-8.00608459D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14399 0.13007 0.04672 0.67416 0.00505 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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-3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.124556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991760 7.925957 6.672884 2 9 0 -2.016731 10.808382 2.836412 3 9 0 2.401843 9.484258 -0.008818 4 8 0 1.073547 8.395184 4.459983 5 7 0 1.118795 11.162733 5.088451 6 7 0 2.141129 10.899705 5.933408 7 7 0 2.716620 12.529635 4.474709 8 7 0 -0.509360 7.358214 6.484858 9 7 0 3.786678 4.284840 11.984551 10 6 0 3.070460 11.743892 5.526153 11 6 0 1.482707 12.129610 4.227293 12 6 0 -0.105876 10.394599 5.141455 13 6 0 -0.065423 9.168567 4.188091 14 6 0 -1.363907 8.315544 4.368357 15 6 0 -1.368313 7.099397 3.430987 16 6 0 -1.496642 7.856812 5.797017 17 6 0 -2.208045 7.236935 8.038227 18 6 0 -0.889387 7.009068 7.764264 19 6 0 2.996921 4.748046 11.272880 20 6 0 0.111147 6.432785 8.681738 21 6 0 -0.107147 6.404054 10.064317 22 6 0 0.833384 5.849630 10.917479 23 6 0 2.017880 5.320606 10.392511 24 6 0 2.251797 5.352516 9.013685 25 6 0 1.302025 5.905745 8.169082 26 6 0 0.056820 9.654383 2.746427 27 6 0 1.182318 9.332436 1.990230 28 6 0 1.304653 9.809488 0.695286 29 6 0 0.340834 10.608760 0.103114 30 6 0 -0.787647 10.936441 0.846312 31 6 0 -0.908124 10.458268 2.139706 32 1 0 4.035978 11.799259 6.008445 33 1 0 0.825723 12.505572 3.456217 34 1 0 0.919313 7.960271 5.317116 35 1 0 -2.220491 8.950648 4.131631 36 1 0 -2.756238 7.023420 8.943604 37 1 0 -1.010043 6.833131 10.484827 38 1 0 0.659247 5.832726 11.987171 39 1 0 3.171005 4.943606 8.610104 40 1 0 1.477341 5.927316 7.100005 41 1 0 1.958709 8.715604 2.422270 42 1 0 0.471858 10.964772 -0.911446 43 1 0 -1.573588 11.558389 0.434850 44 1 0 -0.944852 11.045781 4.893640 45 1 0 -0.215955 10.058804 6.173024 46 1 0 -0.485714 6.482548 3.612152 47 1 0 -2.261916 6.493582 3.598126 48 1 0 -1.360939 7.421091 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652292 4.243740 4.787550 0.000000 5 N 5.466609 3.876696 5.517757 2.838370 0.000000 6 N 5.978006 5.185318 6.114043 3.095697 1.352147 7 N 7.655810 5.296352 5.429127 4.448999 2.190467 8 N 2.553428 5.242803 7.427179 2.771465 4.367517 9 N 9.349800 12.646130 13.145060 8.993060 10.098475 10 C 7.255490 5.830043 6.015721 4.042057 2.082865 11 C 6.608515 3.990772 5.078123 3.763973 1.344945 12 C 4.094849 3.022549 5.800232 2.419319 1.446603 13 C 4.035062 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997879 5.891216 2.440475 3.845625 15 C 3.718692 3.811894 5.633285 2.949674 5.044164 16 C 1.734157 4.212771 7.180145 2.946756 4.274540 17 C 1.718465 6.312742 9.542351 4.991414 5.931352 18 C 2.540033 6.323719 8.796566 4.085670 5.333451 19 C 8.192886 11.534226 12.250002 7.963451 9.106192 20 C 3.986614 7.605364 9.491288 4.753992 6.024905 21 C 4.705210 8.676821 10.828238 6.063596 6.993368 22 C 6.079428 9.900304 11.621297 6.945270 7.892280 23 C 6.761655 10.172926 11.210311 6.748310 7.941779 24 C 6.292601 9.281460 9.924684 5.601990 7.102800 25 C 4.975586 7.967897 8.994077 4.472910 6.095883 26 C 5.262923 2.374748 3.622078 2.357029 2.981272 27 C 6.428713 3.623307 2.346590 2.643853 3.599027 28 C 7.598587 4.076004 1.343637 4.028227 4.600621 29 C 7.839992 3.615090 2.350487 4.941568 5.075992 30 C 6.918820 2.342551 3.607344 4.793814 4.656337 31 C 5.594983 1.355356 4.064570 3.683343 3.646885 32 H 8.051897 6.904992 6.651096 4.770897 3.124341 33 H 6.774437 3.368108 4.859934 4.238425 2.133845 34 H 4.139538 4.783930 5.734632 0.973454 3.216806 35 H 2.846544 2.273827 6.228485 3.356641 4.118210 36 H 2.454835 7.222923 10.621082 6.054077 6.856530 37 H 4.433101 8.678381 11.348393 6.563543 7.238665 38 H 6.778873 10.754274 12.659940 7.962185 8.729977 39 H 7.115259 9.728501 9.772152 5.791047 7.435801 40 H 4.914251 7.362850 8.002618 3.636363 5.620008 41 H 6.572549 4.511692 2.587931 2.244651 3.715160 42 H 8.874294 4.501552 2.594514 5.984736 6.037920 43 H 7.356551 2.554679 4.505875 5.763236 5.390869 44 H 4.133866 2.331838 6.137819 3.359711 2.076119 45 H 3.536098 3.864925 6.737814 2.713845 2.043653 46 H 4.210912 4.653883 5.519028 2.609270 5.163142 47 H 3.469655 4.388374 6.610963 3.934997 5.954095 48 H 4.613220 3.479314 4.914870 3.342473 5.238881 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457729 6.418040 0.000000 9 N 9.114856 11.203543 7.625497 0.000000 10 C 1.319911 1.359459 5.741811 9.892488 0.000000 11 C 2.203863 1.320521 5.641910 11.270481 2.087289 12 C 2.435438 3.601307 3.344722 9.965395 3.472420 13 C 3.303308 4.372493 2.957971 9.973678 4.272759 14 C 4.627370 5.866905 2.475138 10.039000 5.723433 15 C 5.746358 6.874846 3.182909 10.375891 6.757497 16 C 4.744595 6.429257 1.302479 8.885833 6.003431 17 C 6.063123 8.060003 2.305037 7.760479 7.381449 18 C 5.260524 7.368929 1.379567 6.862785 6.565675 19 C 8.190559 10.336673 6.483220 1.159634 9.053847 20 C 5.623835 7.852335 2.463277 5.388113 6.850045 21 C 6.506153 8.760144 3.726221 4.831174 7.694543 22 C 7.214875 9.469864 4.871029 3.508441 8.295374 23 C 7.143189 9.353006 5.080212 2.595389 8.126990 24 C 6.345995 8.504669 4.247561 3.510248 7.326853 25 C 5.535520 7.715270 2.868344 4.833077 6.648038 26 C 4.006497 4.281188 4.423665 11.317542 4.601625 27 C 4.350208 4.329988 5.192399 11.495537 4.677922 28 C 5.415366 4.865891 6.543587 12.811310 5.495205 29 C 6.108849 5.333382 7.212179 13.893679 6.176466 30 C 5.870062 5.289936 6.683887 13.756039 6.118650 31 C 4.887227 4.783469 5.352540 12.532890 5.380519 32 H 2.098875 2.150930 6.372593 9.604294 1.080692 33 H 3.231962 2.147882 6.119673 12.209839 3.147005 34 H 3.242363 4.981871 1.940928 8.135432 4.357398 35 H 5.105777 6.107529 3.316849 10.932712 6.143376 36 H 6.933330 8.957768 3.347534 7.717313 8.240888 37 H 6.868939 9.080731 4.065236 5.634846 8.084214 38 H 8.032328 10.272217 5.828226 3.489525 9.082983 39 H 6.610633 8.651924 4.887954 3.492838 7.467580 40 H 5.150360 7.212392 2.524452 5.647084 6.232783 41 H 4.139042 4.397018 4.943530 10.696277 4.476674 42 H 7.045759 6.041392 8.287059 14.896854 6.985875 43 H 6.668368 5.972409 7.441548 14.663988 6.893690 44 H 3.259714 3.972871 4.039774 10.880199 4.124338 45 H 2.514036 4.193957 2.734321 9.117761 3.749465 46 H 5.639133 6.896826 3.003297 9.652995 6.632610 47 H 6.652388 7.873256 3.486009 10.573370 7.727696 48 H 6.077913 6.861597 4.185710 11.333301 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341560 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836563 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967213 2.521454 1.506361 2.487617 17 C 7.216865 4.772970 4.810985 3.917131 4.685160 18 C 6.660101 4.353715 4.258094 3.669365 4.360599 19 C 10.316037 8.894115 8.894559 8.911583 9.277899 20 C 7.360508 5.317582 5.263890 4.932122 5.495777 21 C 8.329494 6.337115 6.494174 6.138176 6.787864 22 C 9.198824 7.409549 7.556974 7.334836 7.902971 23 C 9.201025 7.604561 7.592219 7.529713 7.943124 24 C 8.332469 6.780515 6.574047 6.590290 6.879193 25 C 7.369318 5.594509 5.325806 5.230664 5.568219 26 C 3.217588 2.512080 1.526222 2.538033 3.004593 27 C 3.594283 3.566210 2.532648 3.629438 3.683472 28 C 4.229627 4.701103 3.806255 4.779595 4.687579 29 C 4.541554 5.062637 4.350429 5.133933 5.129478 30 C 4.243724 4.382540 3.848958 4.427864 4.662684 31 C 3.587127 3.107757 2.563076 3.125042 3.627836 32 H 3.130627 4.458665 5.201511 6.632113 7.611724 33 H 1.080525 2.857291 3.530635 4.814853 5.834480 34 H 4.346092 2.647229 1.924676 2.497891 3.087365 35 H 4.881458 2.752514 2.166794 1.092306 2.155049 36 H 8.141586 5.731109 5.870013 4.953894 5.685161 37 H 8.568735 6.484844 6.781994 6.303489 7.067949 38 H 10.027190 8.261957 8.513438 8.264616 8.883903 39 H 8.584756 7.244502 6.919462 7.065962 7.216377 40 H 6.835272 5.128266 4.622236 4.608495 4.788863 41 H 3.891032 3.804669 2.724043 3.871315 3.833890 42 H 5.365194 6.107084 5.433259 6.185851 6.097875 43 H 4.904066 5.065640 4.698152 5.102204 5.376020 44 H 2.740757 1.090564 2.189779 2.811713 4.229967 45 H 3.310523 1.090418 2.180629 2.759271 4.195805 46 H 6.011855 4.217486 2.779037 2.168627 1.091927 47 H 6.795798 4.716811 3.511152 2.172377 1.092462 48 H 5.800218 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614319 5.703156 0.000000 20 C 3.596451 2.537600 1.474764 4.228481 0.000000 21 C 4.717102 3.035211 2.503634 3.719976 1.400000 22 C 5.973017 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203212 4.267410 1.435756 2.792726 24 C 5.537982 4.938901 3.764605 2.454498 2.420651 25 C 4.155226 3.756299 2.486662 3.721088 1.399563 26 C 3.866600 6.243141 5.750799 10.267265 6.753485 27 C 4.883228 7.243201 6.559686 10.510805 7.371002 28 C 6.139043 8.536736 7.913698 11.847677 8.752714 29 C 6.585594 8.990662 8.553621 12.890556 9.543810 30 C 5.873352 8.211426 7.955669 12.701673 9.082106 31 C 4.526571 6.845388 6.597953 11.457350 7.748652 32 H 6.796872 7.995163 7.091406 8.860785 7.165880 33 H 5.699446 7.612956 7.191135 11.224684 8.043347 34 H 2.465329 4.208091 3.188216 7.078557 3.782464 35 H 2.119892 4.265965 4.328694 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610725 2.939272 37 H 4.822890 2.753927 2.728914 4.585233 2.160665 38 H 6.860233 5.078122 4.649192 2.674222 3.403876 39 H 6.179576 5.875421 4.633396 2.675617 3.403750 40 H 3.776944 4.022118 2.685671 4.594855 2.150318 41 H 4.905700 7.147536 6.289739 9.754624 6.914166 42 H 7.651005 10.058593 9.631642 13.909760 10.615941 43 H 6.516166 8.768629 8.653599 13.591660 9.855015 44 H 3.360073 5.098176 4.953647 9.792535 6.061729 45 H 2.574939 3.925602 3.505202 8.033384 4.421386 46 H 2.772041 4.808916 4.204785 8.592090 5.104844 47 H 2.697992 4.502219 4.416591 9.465945 5.610547 48 H 3.440249 5.717161 5.413432 10.251435 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008934 9.046838 9.004997 7.912174 6.708801 27 C 8.684989 9.588925 9.348331 8.143247 7.066454 28 C 10.068212 10.972502 10.709572 9.484589 8.431895 29 C 10.821543 11.825498 11.689685 10.520368 9.386271 30 C 10.294524 11.398763 11.425345 10.350092 9.126752 31 C 8.937431 10.065868 10.152136 9.127178 7.871697 32 H 7.919836 8.351844 8.078719 7.333161 6.846631 33 H 9.042442 9.998602 10.057691 9.169806 8.123773 34 H 5.100132 5.985504 5.825317 4.715985 3.535712 35 H 6.793241 8.061650 8.386872 7.535407 6.162838 36 H 2.942328 4.261378 5.271728 5.279890 4.280021 37 H 1.084508 2.133702 3.385937 3.872477 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246933 9.035969 8.663386 7.405606 6.430583 42 H 11.899696 12.892589 12.728953 11.540096 10.427796 43 H 11.020175 12.176574 12.286725 11.258012 10.001995 44 H 6.998806 8.151610 8.473075 7.720531 6.495919 45 H 5.339588 6.428694 6.726412 6.025637 4.851434 46 H 6.463738 7.450397 7.320613 6.160154 4.928928 47 H 6.816353 7.972985 8.115183 7.141702 5.825879 48 H 7.845057 8.947105 8.939458 7.825697 6.543557 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574491 5.511319 6.296744 7.067129 7.117543 33 H 3.037152 3.513554 3.888571 3.882822 3.446264 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756842 4.038622 4.997271 5.053579 4.097528 36 H 7.296593 8.318245 9.606652 10.029994 9.206152 37 H 8.305449 9.122015 10.490549 11.129249 10.477957 38 H 10.017950 10.604736 11.989072 12.811818 12.339374 39 H 8.140778 8.187762 9.476519 10.605315 10.576458 40 H 5.904451 6.147494 7.491428 8.494941 8.326474 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907610 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986251 4.920861 4.979268 4.051855 45 H 3.461145 4.469737 5.690345 6.120153 5.428714 46 H 3.332320 3.678971 4.773054 5.479247 5.251495 47 H 4.011557 4.744172 5.669403 5.993672 5.430004 48 H 2.669587 3.206081 3.958825 4.274831 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419466 0.000000 33 H 2.988458 4.161548 0.000000 34 H 4.435701 4.992930 4.912378 0.000000 35 H 2.821877 7.126038 4.730020 3.499227 0.000000 36 H 7.842623 8.806701 8.543761 5.247741 5.211173 37 H 9.099068 8.376320 9.216723 5.630106 6.805304 38 H 10.992036 9.096537 10.831979 7.005977 8.928821 39 H 9.429572 7.383548 9.447022 5.001415 8.073496 40 H 7.129132 6.497525 7.548194 2.760977 5.623676 41 H 3.366816 5.165716 4.088589 3.167176 4.521380 42 H 3.386801 7.828423 4.644971 6.929807 6.061193 43 H 2.135332 7.911397 3.972720 6.557250 4.570010 44 H 2.816146 5.159378 2.707787 3.629713 2.568559 45 H 4.111730 4.597303 3.801685 2.534808 3.068136 46 H 4.260619 7.379385 6.166117 2.657945 3.061181 47 H 4.436043 8.580402 6.760005 3.902092 2.514661 48 H 3.080702 7.836369 5.637046 3.751645 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336830 0.000000 38 H 4.727218 2.458531 0.000000 39 H 6.290394 4.956415 4.301633 0.000000 40 H 4.745892 4.297045 4.956069 2.473173 0.000000 41 H 8.223261 8.795568 10.074072 7.347579 5.466943 42 H 11.094002 12.212351 13.883347 11.584461 9.516843 43 H 9.714088 11.119698 13.085293 11.536953 9.243454 44 H 5.988549 7.000860 8.948031 8.245540 6.077314 45 H 4.831429 5.443086 7.240858 6.601220 4.560234 46 H 5.819984 6.901557 8.477863 6.381180 4.040666 47 H 5.394370 7.007790 8.907637 7.552415 5.154207 48 H 6.715044 8.126552 9.938010 8.087109 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976006 4.531985 0.000000 45 H 4.538888 7.175206 6.084288 1.772636 0.000000 46 H 3.518176 6.439737 6.086286 4.761945 4.406863 47 H 4.912606 6.913848 6.011022 4.912793 4.850450 48 H 3.563293 5.176649 4.579740 4.426499 4.754072 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729776 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507817950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083285990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000006 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2863 1490. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000064 0.000001240 0.000000642 2 9 0.000000329 0.000001547 0.000001074 3 9 -0.000000998 0.000000228 -0.000000255 4 8 -0.000000316 -0.000000006 -0.000000312 5 7 0.000000784 -0.000000400 0.000000255 6 7 0.000001470 -0.000000956 0.000000152 7 7 0.000001410 -0.000000756 0.000000273 8 7 -0.000000320 -0.000000014 -0.000000091 9 7 -0.000000372 -0.000002774 -0.000001751 10 6 0.000001298 -0.000001177 0.000000022 11 6 0.000001298 -0.000000143 0.000000332 12 6 0.000000748 0.000000280 0.000000322 13 6 -0.000000021 0.000000595 0.000000257 14 6 -0.000000346 0.000000886 0.000000430 15 6 -0.000001110 0.000001053 0.000000147 16 6 -0.000000231 0.000000736 0.000000281 17 6 0.000000176 0.000000546 0.000000362 18 6 -0.000000058 0.000000043 0.000000121 19 6 0.000000247 -0.000002440 -0.000001081 20 6 -0.000000127 -0.000000619 -0.000000434 21 6 0.000000186 -0.000000766 -0.000000407 22 6 -0.000000092 -0.000001200 -0.000000528 23 6 -0.000000203 -0.000001756 -0.000001213 24 6 -0.000000512 -0.000001412 -0.000001396 25 6 -0.000000487 -0.000000875 -0.000000666 26 6 -0.000000275 0.000000673 0.000000349 27 6 -0.000000494 0.000000389 0.000000012 28 6 -0.000000437 0.000000530 -0.000000144 29 6 -0.000000504 0.000001086 0.000000447 30 6 -0.000000132 0.000001358 0.000000766 31 6 0.000000046 0.000001174 0.000000682 32 1 0.000001492 -0.000001743 -0.000000288 33 1 0.000001165 0.000000253 0.000000683 34 1 -0.000000280 -0.000000295 -0.000000182 35 1 -0.000000142 0.000001417 0.000000639 36 1 0.000000205 0.000000645 0.000000433 37 1 0.000000507 -0.000000481 -0.000000015 38 1 0.000000451 -0.000001511 -0.000000567 39 1 -0.000000672 -0.000001782 -0.000001357 40 1 -0.000000702 -0.000000776 -0.000000753 41 1 -0.000000592 -0.000000090 -0.000000325 42 1 -0.000000473 0.000001206 0.000000451 43 1 0.000000075 0.000001769 0.000001084 44 1 0.000000963 0.000000680 0.000000852 45 1 0.000000812 0.000000019 0.000000494 46 1 -0.000001341 0.000000719 -0.000000216 47 1 -0.000001284 0.000001538 0.000000244 48 1 -0.000001205 0.000001366 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002774 RMS 0.000000848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000409 RMS 0.000000095 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= 5.59D-11 DEPred=-1.12D-10 R=-4.97D-01 Trust test=-4.97D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00011 0.00073 0.00132 0.00226 Eigenvalues --- 0.00485 0.00573 0.00728 0.00834 0.00879 Eigenvalues --- 0.01121 0.01302 0.01419 0.01616 0.01708 Eigenvalues --- 0.01789 0.01916 0.01968 0.01994 0.02087 Eigenvalues --- 0.02141 0.02169 0.02208 0.02233 0.02278 Eigenvalues --- 0.02305 0.02383 0.02395 0.02496 0.02657 Eigenvalues --- 0.02877 0.03062 0.03507 0.03707 0.03996 Eigenvalues --- 0.04179 0.04595 0.04759 0.04996 0.05213 Eigenvalues --- 0.05393 0.05519 0.05902 0.06123 0.06208 Eigenvalues --- 0.07288 0.07445 0.08066 0.08220 0.09327 Eigenvalues --- 0.10148 0.11907 0.12291 0.12776 0.13526 Eigenvalues --- 0.13770 0.14185 0.14431 0.14523 0.14841 Eigenvalues --- 0.15262 0.15615 0.15667 0.15870 0.15913 Eigenvalues --- 0.16188 0.17010 0.17569 0.18480 0.19187 Eigenvalues --- 0.19649 0.20261 0.21008 0.21461 0.21907 Eigenvalues --- 0.22163 0.22443 0.22775 0.23014 0.23487 Eigenvalues --- 0.24071 0.24244 0.24890 0.25465 0.25686 Eigenvalues --- 0.26670 0.26779 0.27242 0.29041 0.29319 Eigenvalues --- 0.29539 0.30799 0.31941 0.32699 0.33043 Eigenvalues --- 0.33691 0.34009 0.34174 0.34423 0.34520 Eigenvalues --- 0.34981 0.35177 0.35234 0.35559 0.35609 Eigenvalues --- 0.35686 0.35901 0.36305 0.36511 0.36941 Eigenvalues --- 0.37335 0.37712 0.38166 0.38516 0.39292 Eigenvalues --- 0.40964 0.41260 0.42237 0.43319 0.45070 Eigenvalues --- 0.45187 0.45452 0.45805 0.46392 0.47296 Eigenvalues --- 0.48323 0.48941 0.49356 0.50309 0.51468 Eigenvalues --- 0.52266 0.54177 0.54693 0.57718 0.59834 Eigenvalues --- 0.63407 0.65267 1.24936 Eigenvalue 1 is 8.85D-06 Eigenvector: D33 D36 D30 D43 D75 1 0.23021 0.21461 0.19833 0.19389 0.18424 D46 D2 D35 D73 D63 1 0.17629 0.17118 0.16591 0.16257 -0.15069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-7.76418721D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56913 0.10622 -0.16896 0.00571 0.48790 Iteration 1 RMS(Cart)= 0.00014988 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 3.27708 0.00000 0.00000 0.00002 0.00002 3.27710 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00001 0.00001 2.53912 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00002 -0.00002 2.55516 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46132 R14 2.60700 0.00000 0.00000 -0.00002 -0.00002 2.60699 R15 2.19139 0.00000 0.00000 0.00001 0.00001 2.19140 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00000 0.00002 0.00002 2.93591 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95561 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90163 0.00000 0.00000 -0.00001 -0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R28 2.06412 0.00000 0.00000 -0.00001 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 -0.00003 -0.00003 2.71316 R33 2.64562 0.00000 0.00000 -0.00001 -0.00001 2.64561 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 -0.00002 -0.00002 2.64458 R38 2.04828 0.00000 0.00000 -0.00001 -0.00001 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 -0.00001 -0.00001 1.86316 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11051 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00001 0.00001 1.78762 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 -0.00001 -0.00001 2.14425 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 -0.00001 0.00000 1.85839 A18 1.93029 0.00000 0.00000 -0.00002 -0.00002 1.93027 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00001 0.00001 1.91470 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 -0.00002 -0.00002 1.86860 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94334 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00001 0.00002 1.88491 A30 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91508 A31 1.90283 0.00000 0.00000 0.00001 0.00000 1.90283 A32 1.88968 0.00000 0.00000 -0.00001 0.00000 1.88967 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00001 0.00001 1.92642 A35 1.92847 0.00000 0.00000 -0.00001 -0.00001 1.92846 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 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0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 A62 2.09986 0.00000 0.00000 -0.00001 -0.00001 2.09985 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08468 A65 2.09237 0.00000 0.00000 0.00001 0.00001 2.09237 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A67 2.13997 0.00000 0.00000 0.00001 0.00001 2.13998 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 -0.00001 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07585 A74 2.13751 0.00000 0.00000 0.00001 0.00001 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A77 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11926 A78 2.08138 0.00000 0.00000 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0.00000 0.00000 3.13902 D87 -3.11526 0.00000 0.00000 -0.00003 -0.00003 -3.11529 D88 0.01648 0.00000 0.00000 -0.00002 -0.00002 0.01646 D89 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D90 0.00109 0.00000 0.00000 -0.00001 -0.00002 0.00108 D91 0.00714 0.00000 0.00000 0.00001 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 -0.00002 -0.00002 -3.13070 D93 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00002 0.00002 0.00186 D95 -0.00468 0.00000 0.00000 0.00002 0.00002 -0.00466 D96 3.13966 0.00000 0.00000 0.00004 0.00004 3.13970 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 -0.00003 -0.00003 3.13876 D100 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D101 -3.10865 0.00000 0.00000 -0.00001 -0.00001 -3.10866 D102 0.02607 0.00000 0.00000 -0.00001 -0.00001 0.02606 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 -0.00002 -0.00001 -0.02361 D106 3.10729 0.00000 0.00000 0.00002 0.00002 3.10731 D107 -3.13277 0.00000 0.00000 -0.00003 -0.00003 -3.13280 D108 -0.00189 0.00000 0.00000 0.00000 0.00001 -0.00189 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D111 0.00513 0.00000 0.00000 0.00000 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 -0.00002 -0.00002 -3.13460 D113 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14075 D114 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D115 -0.00106 0.00000 0.00000 0.00003 0.00003 -0.00103 D116 3.13959 0.00000 0.00000 0.00002 0.00002 3.13961 D117 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D118 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00057 D121 3.13203 0.00000 0.00000 0.00004 0.00003 3.13206 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00004 0.00003 -0.00864 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000691 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-7.500322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991770 7.925992 6.672963 2 9 0 -2.016732 10.808355 2.836290 3 9 0 2.401941 9.484086 -0.008720 4 8 0 1.073557 8.395285 4.460079 5 7 0 1.118761 11.162909 5.088400 6 7 0 2.141167 10.899818 5.933230 7 7 0 2.716545 12.529816 4.474571 8 7 0 -0.509352 7.358308 6.484944 9 7 0 3.786678 4.284634 11.984432 10 6 0 3.070472 11.744021 5.525944 11 6 0 1.482602 12.129820 4.227250 12 6 0 -0.105890 10.394743 5.141447 13 6 0 -0.065414 9.168648 4.188149 14 6 0 -1.363907 8.315636 4.368440 15 6 0 -1.368319 7.099472 3.431100 16 6 0 -1.496632 7.856913 5.797109 17 6 0 -2.208057 7.236917 8.038282 18 6 0 -0.889391 7.009090 7.764319 19 6 0 2.996902 4.747858 11.272788 20 6 0 0.111137 6.432758 8.681771 21 6 0 -0.107200 6.403865 10.064334 22 6 0 0.833336 5.849389 10.917465 23 6 0 2.017864 5.320479 10.392480 24 6 0 2.251814 5.352532 9.013665 25 6 0 1.302047 5.905812 8.169090 26 6 0 0.056850 9.654386 2.746457 27 6 0 1.182366 9.332394 1.990306 28 6 0 1.304726 9.809354 0.695336 29 6 0 0.340908 10.608558 0.103074 30 6 0 -0.787588 10.936294 0.846222 31 6 0 -0.908088 10.458220 2.139654 32 1 0 4.036024 11.799370 6.008167 33 1 0 0.825547 12.505813 3.456251 34 1 0 0.919319 7.960417 5.317231 35 1 0 -2.220496 8.950730 4.131720 36 1 0 -2.756251 7.023316 8.943638 37 1 0 -1.010143 6.832834 10.484854 38 1 0 0.659158 5.832361 11.987145 39 1 0 3.171032 4.943675 8.610059 40 1 0 1.477383 5.927495 7.100017 41 1 0 1.958749 8.715594 2.422411 42 1 0 0.471940 10.964484 -0.911514 43 1 0 -1.573524 11.558207 0.434695 44 1 0 -0.944880 11.045884 4.893578 45 1 0 -0.215968 10.059027 6.173040 46 1 0 -0.485696 6.482650 3.612243 47 1 0 -2.261902 6.493632 3.598272 48 1 0 -1.360988 7.421156 2.387283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896813 0.000000 3 F 8.727237 5.419635 0.000000 4 O 4.652309 4.243758 4.787510 0.000000 5 N 5.466712 3.876729 5.517756 2.838410 0.000000 6 N 5.978117 5.185319 6.113843 3.095586 1.352135 7 N 7.655912 5.296348 5.429120 4.449041 2.190464 8 N 2.553432 5.242872 7.427129 2.771462 4.367617 9 N 9.349788 12.646226 13.144866 8.993018 10.098699 10 C 7.255603 5.830039 6.015542 4.042001 2.082861 11 C 6.608607 3.990787 5.078241 3.764077 1.344944 12 C 4.094945 3.022605 5.800235 2.419337 1.446604 13 C 4.035103 2.885101 4.878632 1.403314 2.487930 14 C 2.848260 2.997885 5.891216 2.440486 3.845640 15 C 3.718657 3.811831 5.633259 2.949692 5.044178 16 C 1.734166 4.212834 7.180126 2.946754 4.274595 17 C 1.718466 6.312883 9.542331 4.991427 5.931520 18 C 2.540032 6.323827 8.796511 4.085671 5.333613 19 C 8.192869 11.534325 12.249827 7.963416 9.106423 20 C 3.986613 7.605480 9.491207 4.753993 6.025110 21 C 4.705211 8.677009 10.828203 6.063631 6.993669 22 C 6.079433 9.900486 11.621233 6.945295 7.892589 23 C 6.761651 10.173041 11.210179 6.748298 7.942017 24 C 6.292595 9.281512 9.924501 5.601945 7.102957 25 C 4.975579 7.967935 8.993909 4.472857 6.096008 26 C 5.262973 2.374754 3.622079 2.357017 2.981274 27 C 6.428736 3.623311 2.346589 2.643821 3.599030 28 C 7.598616 4.076000 1.343642 4.028190 4.600620 29 C 7.840048 3.615087 2.350487 4.941542 5.076005 30 C 6.918906 2.342549 3.607343 4.793803 4.656350 31 C 5.595070 1.355356 4.064571 3.683339 3.646890 32 H 8.052012 6.904982 6.650842 4.770806 3.124336 33 H 6.774504 3.368125 4.860234 4.238587 2.133840 34 H 4.139543 4.783955 5.734587 0.973452 3.216846 35 H 2.846554 2.273858 6.228534 3.356653 4.118205 36 H 2.454843 7.223095 10.621066 6.054092 6.856734 37 H 4.433097 8.678625 11.348416 6.563610 7.239026 38 H 6.778871 10.754491 12.659905 7.962226 8.730331 39 H 7.115243 9.728504 9.771908 5.790971 7.435911 40 H 4.914234 7.362812 8.002393 3.636253 5.620033 41 H 6.572542 4.511695 2.587933 2.244605 3.715161 42 H 8.874346 4.501544 2.594517 5.984709 6.037940 43 H 7.356657 2.554676 4.505875 5.763230 5.390884 44 H 4.133969 2.331893 6.137830 3.359715 2.076117 45 H 3.536218 3.864990 6.737816 2.713881 2.043649 46 H 4.210897 4.653806 5.518917 2.609265 5.163153 47 H 3.469594 4.388344 6.610949 3.935007 5.954117 48 H 4.613172 3.479185 4.914891 3.342517 5.238884 6 7 8 9 10 6 N 0.000000 7 N 2.261778 0.000000 8 N 4.457795 6.418139 0.000000 9 N 9.115120 11.203849 7.625465 0.000000 10 C 1.319912 1.359457 5.741890 9.892799 0.000000 11 C 2.203856 1.320523 5.642020 11.270740 2.087289 12 C 2.435423 3.601305 3.344803 9.965539 3.472415 13 C 3.303219 4.372503 2.957986 9.973677 4.272706 14 C 4.627322 5.866913 2.475143 10.038966 5.723404 15 C 5.746284 6.874851 3.182890 10.375779 6.757445 16 C 4.744616 6.429307 1.302477 8.885804 6.003464 17 C 6.063319 8.060181 2.305036 7.760472 7.381646 18 C 5.260696 7.369099 1.379559 6.862772 6.565851 19 C 8.190834 10.336983 6.483187 1.159638 9.054166 20 C 5.624066 7.852566 2.463269 5.388099 6.850286 21 C 6.506518 8.760495 3.726221 4.831170 7.694924 22 C 7.215251 9.470241 4.871025 3.508434 8.295780 23 C 7.143468 9.353306 5.080197 2.595379 8.127302 24 C 6.346157 8.504867 4.247541 3.510224 7.327041 25 C 5.535638 7.715420 2.868320 4.833057 6.648175 26 C 4.006370 4.281174 4.423669 11.317510 4.601526 27 C 4.350031 4.329987 5.192369 11.495428 4.677780 28 C 5.415190 4.865878 6.543552 12.811179 5.495049 29 C 6.108722 5.333373 7.212166 13.893596 6.176351 30 C 5.869973 5.289913 6.683905 13.756025 6.118566 31 C 4.887145 4.783442 5.352569 12.532903 5.380444 32 H 2.098879 2.150928 6.372660 9.604643 1.080691 33 H 3.231950 2.147888 6.119784 12.210076 3.147005 34 H 3.242290 4.981918 1.940926 8.135398 4.357370 35 H 5.105731 6.107518 3.316849 10.932689 6.143344 36 H 6.933579 8.957990 3.347528 7.717300 8.241139 37 H 6.869380 9.081151 4.065242 5.634851 8.084674 38 H 8.032768 10.272659 5.828220 3.489534 9.083462 39 H 6.610724 8.652072 4.887923 3.492814 7.467703 40 H 5.150339 7.212428 2.524412 5.647065 6.232785 41 H 4.138836 4.397033 4.943473 10.696120 4.476518 42 H 7.045639 6.041394 8.287041 14.896755 6.985765 43 H 6.668305 5.972379 7.441581 14.664005 6.893623 44 H 3.259738 3.972864 4.039846 10.880365 4.124358 45 H 2.514065 4.193951 2.734455 9.117953 3.749483 46 H 5.639039 6.896824 3.003290 9.652875 6.632541 47 H 6.652332 7.873268 3.485968 10.573205 7.727659 48 H 6.077822 6.861593 4.185697 11.333203 6.940907 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341619 1.553616 0.000000 14 C 4.761360 2.550065 1.564040 0.000000 15 C 5.836609 3.921457 2.559722 1.535475 0.000000 16 C 5.440406 2.967261 2.521465 1.506365 2.487605 17 C 7.217023 4.773115 4.811032 3.917136 4.685102 18 C 6.660261 4.353846 4.258124 3.669362 4.360543 19 C 10.316301 8.894266 8.894564 8.911549 9.277786 20 C 7.360719 5.317736 5.263924 4.932119 5.495711 21 C 8.329801 6.337344 6.494253 6.138191 6.787790 22 C 9.199148 7.409775 7.557044 7.334846 7.902889 23 C 9.201287 7.604724 7.592244 7.529701 7.943038 24 C 8.332652 6.780615 6.574031 6.590261 6.879113 25 C 7.369462 5.594588 5.325781 5.230631 5.568144 26 C 3.217653 2.512089 1.526226 2.538037 3.004568 27 C 3.594392 3.566213 2.532643 3.629439 3.683452 28 C 4.229730 4.701108 3.806249 4.779591 4.687540 29 C 4.541644 5.062662 4.350434 5.133930 5.129415 30 C 4.243774 4.382573 3.848972 4.427868 4.662622 31 C 3.587158 3.107782 2.563089 3.125048 3.627786 32 H 3.130627 4.458658 5.201438 6.632071 7.611652 33 H 1.080524 2.857285 3.530744 4.814912 5.834570 34 H 4.346178 2.647243 1.924668 2.497901 3.087395 35 H 4.881462 2.752504 2.166807 1.092302 2.155048 36 H 8.141779 5.731281 5.870070 4.953902 5.685088 37 H 8.569098 6.485127 6.782111 6.303520 7.067874 38 H 10.027563 8.262216 8.513528 8.264630 8.883814 39 H 8.584899 7.244558 6.919412 7.065913 7.216286 40 H 6.835323 5.128260 4.622150 4.608433 4.788789 41 H 3.891156 3.804659 2.724027 3.871310 3.833886 42 H 5.365291 6.107113 5.433263 6.185843 6.097800 43 H 4.904092 5.065680 4.698170 5.102211 5.375953 44 H 2.740725 1.090563 2.189773 2.811692 4.229931 45 H 3.310501 1.090416 2.180650 2.759304 4.195845 46 H 6.011902 4.217486 2.779009 2.168624 1.091928 47 H 6.795847 4.716825 3.511158 2.172384 1.092465 48 H 5.800259 4.242984 2.824068 2.173727 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226536 1.365958 0.000000 19 C 7.735705 6.614305 5.703139 0.000000 20 C 3.596444 2.537599 1.474765 4.228463 0.000000 21 C 4.717105 3.035204 2.503635 3.719968 1.399996 22 C 5.973018 4.411915 3.775582 2.453700 2.420789 23 C 6.316851 5.203209 4.267407 1.435741 2.792722 24 C 5.537960 4.938900 3.764601 2.454470 2.420649 25 C 4.155201 3.756299 2.486657 3.721065 1.399564 26 C 3.866612 6.243186 5.750817 10.267241 6.753501 27 C 4.883218 7.243203 6.559660 10.510708 7.370964 28 C 6.139032 8.536740 7.913668 11.847560 8.752668 29 C 6.585600 8.990701 8.553624 12.890485 9.543801 30 C 5.873382 8.211507 7.955713 12.701668 9.082145 31 C 4.526605 6.845474 6.598007 11.457369 7.748706 32 H 6.796896 7.995367 7.091584 8.861142 7.166130 33 H 5.699509 7.613083 7.191274 11.224923 8.043534 34 H 2.465322 4.208094 3.188212 7.078527 3.782463 35 H 2.119891 4.265974 4.328693 9.791845 5.699092 36 H 3.490296 1.079727 2.208203 6.610704 2.939259 37 H 4.822900 2.753906 2.728911 4.585234 2.160657 38 H 6.860233 5.078112 4.649189 2.674228 3.403867 39 H 6.179541 5.875414 4.633384 2.675592 3.403743 40 H 3.776902 4.022113 2.685659 4.594834 2.150318 41 H 4.905667 7.147500 6.289677 9.754479 6.914087 42 H 7.651006 10.058627 9.631638 13.909676 10.615924 43 H 6.516208 8.768735 8.653663 13.591685 9.855078 44 H 3.360110 5.098334 4.953780 9.792706 6.061890 45 H 2.575021 3.925793 3.505393 8.033584 4.421601 46 H 2.772044 4.808873 4.204741 8.591969 5.104783 47 H 2.697972 4.502116 4.416495 9.465777 5.610434 48 H 3.440231 5.717102 5.413383 10.251337 6.539469 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407758 1.399450 0.000000 24 C 2.788217 2.425572 1.398889 0.000000 25 C 2.413707 2.788626 2.408001 1.386175 0.000000 26 C 8.009003 9.046894 9.004998 7.912124 6.708746 27 C 8.684998 9.588916 9.348264 8.143131 7.066340 28 C 10.068218 10.972486 10.709489 9.484452 8.431764 29 C 10.821597 11.825532 11.689646 10.520266 9.386172 30 C 10.294632 11.398856 11.425365 10.350048 9.126704 31 C 8.937549 10.065974 10.152177 9.127160 7.871672 32 H 7.920245 8.352287 8.079059 7.333358 6.846769 33 H 9.042708 9.998888 10.057928 9.169979 8.123910 34 H 5.100156 5.985520 5.825309 4.715955 3.535673 35 H 6.793266 8.061671 8.386866 7.535381 6.162807 36 H 2.942303 4.261364 5.271714 5.279880 4.280014 37 H 1.084508 2.133712 3.385938 3.872474 3.401228 38 H 2.147353 1.083903 2.156632 3.407107 3.872499 39 H 3.872193 3.407237 2.156108 1.083985 2.147851 40 H 3.394851 3.872184 3.391298 2.142983 1.083573 41 H 8.246892 9.035908 8.663273 7.405451 6.430432 42 H 11.899744 12.892616 12.728902 11.539980 10.427685 43 H 11.020313 12.176701 12.286773 11.257990 10.001967 44 H 6.999055 8.151860 8.473254 7.720636 6.495999 45 H 5.339870 6.428970 6.726627 6.025794 4.851575 46 H 6.463663 7.450310 7.320523 6.160071 4.928856 47 H 6.816213 7.972836 8.115044 7.141584 5.825774 48 H 7.844997 8.947039 8.939388 7.825629 6.543494 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405890 1.385428 0.000000 29 C 2.824643 2.428640 1.385080 0.000000 30 C 2.442797 2.786062 2.381289 1.390389 0.000000 31 C 1.394799 2.379030 2.720961 2.393794 1.384212 32 H 5.574364 5.511129 6.296533 7.066968 7.117430 33 H 3.037324 3.513816 3.888850 3.883071 3.446425 34 H 3.197227 3.608316 4.992897 5.876618 5.635539 35 H 2.756880 4.038661 4.997315 5.053629 4.097583 36 H 7.296651 8.318254 9.606665 10.030051 9.206257 37 H 8.305565 9.122074 10.490612 11.129366 10.478127 38 H 10.018033 10.604752 11.989086 12.811889 12.339505 39 H 8.140685 8.187599 9.476327 10.605154 10.576356 40 H 5.904330 6.147317 7.491233 8.494771 8.326350 41 H 2.145590 1.081632 2.146356 3.402946 3.867589 42 H 3.907609 3.404260 2.147051 1.083163 2.162600 43 H 3.409823 3.868992 3.377979 2.162603 1.083432 44 H 2.747701 3.986253 4.920871 4.979301 4.051894 45 H 3.461161 4.469742 5.690350 6.120178 5.428751 46 H 3.332245 3.678879 4.772936 5.479112 5.251377 47 H 4.011554 4.744165 5.669382 5.993634 5.429975 48 H 2.669567 3.206099 3.958814 4.274763 3.880703 31 32 33 34 35 31 C 0.000000 32 H 6.419371 0.000000 33 H 2.988571 4.161550 0.000000 34 H 4.435700 4.992875 4.912501 0.000000 35 H 2.821926 7.125998 4.730037 3.499228 0.000000 36 H 7.842733 8.806967 8.543914 5.247742 5.211191 37 H 9.099242 8.376813 9.217034 5.630151 6.805347 38 H 10.992175 9.097066 10.832304 7.006002 8.928849 39 H 9.429505 7.383672 9.447167 5.001366 8.073449 40 H 7.129035 6.497514 7.548257 2.760893 5.623615 41 H 3.366816 5.165500 4.088854 3.167126 4.521406 42 H 3.386799 7.828265 4.645224 6.929779 6.061239 43 H 2.135336 7.911307 3.972820 6.557249 4.570066 44 H 2.816168 5.159404 2.707714 3.629715 2.568521 45 H 4.111762 4.597327 3.801639 2.534847 3.068133 46 H 4.260527 7.379290 6.166213 2.657978 3.061178 47 H 4.436027 8.580345 6.760091 3.902108 2.514679 48 H 3.080616 7.836281 5.637142 3.751693 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336776 0.000000 38 H 4.727191 2.458535 0.000000 39 H 6.290378 4.956410 4.301626 0.000000 40 H 4.745884 4.297040 4.956064 2.473171 0.000000 41 H 8.223225 8.795572 10.074032 7.347380 5.466736 42 H 11.094054 12.212465 13.883413 11.584282 9.516659 43 H 9.714226 11.119903 13.085461 11.536872 9.243347 44 H 5.988748 7.001172 8.948322 8.245600 6.077305 45 H 4.831644 5.443416 7.241159 6.601337 4.560294 46 H 5.819923 6.901482 8.477768 6.381086 4.040599 47 H 5.394245 7.007636 8.907472 7.552294 5.154123 48 H 6.714970 8.126492 9.937938 8.087030 5.700634 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950597 2.519664 0.000000 44 H 4.468555 5.976044 4.532032 0.000000 45 H 4.538879 7.175234 6.084333 1.772631 0.000000 46 H 3.518104 6.439587 6.086170 4.761910 4.406916 47 H 4.912603 6.913797 6.010990 4.912776 4.850496 48 H 3.563350 5.176569 4.579625 4.426434 4.754092 46 47 48 46 H 0.000000 47 H 1.776296 0.000000 48 H 1.774108 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322609 0.0729767 0.0655154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5440800989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5016270620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000109 -0.000011 0.000016 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2848 2398. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002936 0.000000679 -0.000000916 2 9 0.000001604 0.000002113 0.000003370 3 9 -0.000003491 0.000000600 0.000001271 4 8 -0.000002606 -0.000000306 0.000001896 5 7 -0.000004805 -0.000004230 -0.000007198 6 7 0.000007850 0.000000287 0.000009475 7 7 -0.000001526 0.000001314 -0.000001181 8 7 0.000000755 0.000001767 -0.000004912 9 7 -0.000007052 -0.000000462 -0.000008165 10 6 0.000000073 -0.000002426 0.000000213 11 6 0.000003849 -0.000000207 -0.000000057 12 6 0.000001420 -0.000001388 -0.000002474 13 6 -0.000001853 0.000005546 -0.000001817 14 6 0.000003536 -0.000000353 0.000006988 15 6 -0.000002763 -0.000000736 -0.000000728 16 6 -0.000003993 0.000001620 -0.000001320 17 6 0.000001517 -0.000000328 -0.000000917 18 6 -0.000001223 -0.000001673 0.000007362 19 6 0.000013313 -0.000006899 0.000013999 20 6 -0.000000025 -0.000000914 -0.000004400 21 6 0.000002098 -0.000002622 0.000002379 22 6 -0.000010028 0.000004337 0.000000232 23 6 0.000000270 -0.000004300 -0.000008903 24 6 -0.000003953 -0.000000162 -0.000008016 25 6 0.000000624 -0.000000984 0.000000449 26 6 -0.000002534 0.000002217 0.000000681 27 6 0.000000024 0.000000629 0.000002998 28 6 0.000003469 -0.000001220 -0.000005471 29 6 -0.000000571 0.000002915 0.000000301 30 6 -0.000001665 0.000000853 0.000004163 31 6 0.000000004 -0.000000098 -0.000002108 32 1 0.000001996 -0.000002807 -0.000000955 33 1 0.000001048 0.000001334 -0.000000049 34 1 0.000000578 -0.000002105 0.000001234 35 1 -0.000000768 0.000003707 -0.000000826 36 1 -0.000000754 0.000002073 0.000000442 37 1 0.000001875 0.000000165 0.000001296 38 1 0.000000893 -0.000001790 0.000001599 39 1 0.000001624 -0.000001750 -0.000000977 40 1 -0.000000263 -0.000001148 0.000000496 41 1 -0.000000700 0.000000671 -0.000001320 42 1 0.000000602 0.000001541 0.000000046 43 1 0.000000364 0.000000708 0.000001330 44 1 0.000000707 0.000002202 0.000000750 45 1 -0.000000272 -0.000002925 0.000001411 46 1 -0.000001635 0.000000754 -0.000000208 47 1 0.000000467 0.000003074 0.000000450 48 1 -0.000001019 0.000000725 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013999 RMS 0.000003362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010936 RMS 0.000001847 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= 2.19D-09 DEPred=-7.50D-11 R=-2.91D+01 Trust test=-2.91D+01 RLast= 5.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00028 0.00112 0.00196 0.00388 Eigenvalues --- 0.00421 0.00566 0.00631 0.00950 0.01079 Eigenvalues --- 0.01279 0.01403 0.01518 0.01623 0.01774 Eigenvalues --- 0.01780 0.01848 0.01915 0.01975 0.02096 Eigenvalues --- 0.02139 0.02179 0.02217 0.02224 0.02260 Eigenvalues --- 0.02321 0.02364 0.02437 0.02502 0.02705 Eigenvalues --- 0.02900 0.03053 0.03147 0.03651 0.03863 Eigenvalues --- 0.04319 0.04405 0.04688 0.04748 0.05021 Eigenvalues --- 0.05214 0.05374 0.05540 0.06024 0.06318 Eigenvalues --- 0.07282 0.07517 0.08029 0.08184 0.09315 Eigenvalues --- 0.10387 0.11721 0.12400 0.12866 0.13497 Eigenvalues --- 0.13876 0.13969 0.14425 0.14578 0.15001 Eigenvalues --- 0.15450 0.15568 0.15643 0.15917 0.15953 Eigenvalues --- 0.16381 0.17178 0.17379 0.17807 0.19436 Eigenvalues --- 0.19680 0.20689 0.20887 0.21059 0.21444 Eigenvalues --- 0.22087 0.22352 0.22785 0.23096 0.23478 Eigenvalues --- 0.23849 0.24117 0.24698 0.25261 0.25895 Eigenvalues --- 0.26337 0.26594 0.27521 0.28641 0.28963 Eigenvalues --- 0.29790 0.30107 0.31495 0.31866 0.33304 Eigenvalues --- 0.33743 0.34092 0.34268 0.34484 0.34629 Eigenvalues --- 0.34741 0.35092 0.35355 0.35456 0.35613 Eigenvalues --- 0.35741 0.35959 0.36100 0.36167 0.36622 Eigenvalues --- 0.36675 0.37368 0.37910 0.38150 0.38741 Eigenvalues --- 0.40059 0.41104 0.41594 0.43291 0.43986 Eigenvalues --- 0.44868 0.45344 0.45615 0.46116 0.46568 Eigenvalues --- 0.48437 0.49084 0.49105 0.49993 0.50149 Eigenvalues --- 0.51556 0.52433 0.53810 0.55645 0.57964 Eigenvalues --- 0.60049 0.62467 1.23238 Eigenvalue 1 is 1.46D-05 Eigenvector: D75 D30 D65 D76 D73 1 0.22220 0.21226 0.19780 0.18883 0.18824 D36 D67 D33 D124 D32 1 0.18461 0.18044 0.17229 0.16095 0.15910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-1.54296877D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01602 0.26141 0.55542 -0.01870 0.18586 Iteration 1 RMS(Cart)= 0.00031382 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27710 0.00000 -0.00002 -0.00001 -0.00003 3.27707 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53912 0.00000 -0.00001 -0.00001 -0.00002 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55516 0.00001 0.00002 -0.00001 0.00001 2.55518 R8 2.54158 0.00000 0.00000 0.00004 0.00004 2.54161 R9 2.73369 0.00000 -0.00001 0.00001 0.00000 2.73369 R10 2.49427 0.00000 -0.00001 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00001 -0.00003 -0.00002 2.56898 R12 2.49543 0.00000 0.00000 0.00003 0.00003 2.49545 R13 2.46132 0.00000 0.00000 0.00000 0.00001 2.46133 R14 2.60699 0.00001 0.00002 -0.00002 0.00000 2.60699 R15 2.19140 -0.00001 -0.00001 0.00001 0.00001 2.19140 R16 2.04221 0.00000 0.00000 -0.00002 -0.00002 2.04219 R17 2.04189 0.00000 0.00000 0.00000 0.00001 2.04190 R18 2.93591 -0.00001 -0.00002 0.00003 0.00001 2.93592 R19 2.06087 0.00000 0.00000 -0.00004 -0.00003 2.06083 R20 2.06059 0.00000 0.00000 -0.00002 -0.00001 2.06057 R21 2.95561 0.00000 -0.00001 0.00003 0.00002 2.95562 R22 2.88415 0.00000 -0.00001 0.00002 0.00002 2.88417 R23 2.90163 0.00000 0.00001 0.00000 0.00001 2.90164 R24 2.84662 0.00000 -0.00001 0.00002 0.00001 2.84663 R25 2.06415 0.00000 0.00001 -0.00001 0.00000 2.06415 R26 2.06344 0.00000 0.00000 0.00001 0.00000 2.06345 R27 2.06446 0.00000 -0.00001 -0.00001 -0.00001 2.06445 R28 2.06412 0.00000 0.00001 -0.00001 -0.00001 2.06411 R29 2.58129 0.00000 0.00000 0.00002 0.00002 2.58131 R30 2.04039 0.00000 0.00000 0.00001 0.00001 2.04040 R31 2.78690 0.00000 0.00000 0.00002 0.00002 2.78692 R32 2.71316 0.00001 0.00003 -0.00004 -0.00001 2.71315 R33 2.64561 0.00000 0.00001 0.00004 0.00005 2.64566 R34 2.64479 0.00000 0.00000 -0.00001 -0.00001 2.64478 R35 2.61840 0.00000 -0.00001 0.00001 0.00000 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R37 2.64458 0.00001 0.00002 0.00000 0.00002 2.64459 R38 2.04828 0.00000 0.00001 -0.00001 -0.00001 2.04827 R39 2.64352 0.00000 0.00001 -0.00003 -0.00002 2.64349 R40 2.61949 0.00000 0.00000 0.00002 0.00001 2.61951 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 -0.00001 -0.00001 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63579 0.00000 0.00000 0.00002 0.00002 2.63581 R45 2.61808 0.00000 0.00001 0.00001 0.00002 2.61810 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61742 0.00000 0.00000 -0.00003 -0.00003 2.61740 R48 2.62745 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 -0.00001 -0.00002 -0.00003 2.61575 R51 2.04739 0.00000 0.00000 0.00000 -0.00001 2.04738 A1 1.56290 0.00000 0.00000 0.00001 0.00001 1.56290 A2 1.86316 0.00000 0.00001 -0.00004 -0.00003 1.86313 A3 1.91281 0.00000 0.00000 -0.00002 -0.00002 1.91279 A4 2.11051 0.00000 0.00001 -0.00001 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00003 0.00003 2.25787 A6 1.78762 0.00000 -0.00001 0.00002 0.00001 1.78763 A7 1.78548 0.00000 0.00000 0.00001 0.00000 1.78548 A8 1.95826 0.00000 0.00000 -0.00001 -0.00002 1.95824 A9 2.00980 0.00000 0.00001 0.00000 0.00001 2.00981 A10 2.12248 0.00000 0.00000 -0.00001 -0.00002 2.12246 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15089 A12 1.92905 0.00000 0.00001 -0.00001 0.00000 1.92905 A13 2.14425 0.00000 0.00001 -0.00002 -0.00001 2.14424 A14 2.20987 0.00000 -0.00001 0.00002 0.00001 2.20989 A15 1.95467 0.00000 -0.00001 -0.00002 -0.00003 1.95464 A16 1.90275 0.00000 0.00000 -0.00004 -0.00004 1.90272 A17 1.85839 0.00000 0.00001 0.00005 0.00005 1.85844 A18 1.93027 0.00000 0.00002 -0.00001 0.00001 1.93028 A19 1.91788 0.00000 -0.00002 0.00002 0.00000 1.91788 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89778 A21 1.91470 0.00000 -0.00001 0.00001 0.00000 1.91470 A22 1.92936 0.00000 -0.00001 -0.00003 -0.00004 1.92932 A23 1.86860 0.00000 0.00002 0.00004 0.00006 1.86866 A24 1.91565 0.00000 0.00001 0.00000 0.00000 1.91565 A25 1.90766 0.00000 0.00000 -0.00002 -0.00002 1.90765 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94334 0.00000 0.00001 0.00004 0.00005 1.94339 A28 1.92683 0.00000 -0.00001 -0.00003 -0.00004 1.92679 A29 1.88491 0.00000 -0.00002 -0.00001 -0.00003 1.88488 A30 1.91508 0.00000 0.00001 0.00002 0.00004 1.91511 A31 1.90283 0.00000 -0.00001 -0.00001 -0.00002 1.90281 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00004 0.00004 1.92182 A34 1.92642 0.00000 -0.00001 -0.00002 -0.00003 1.92639 A35 1.92846 0.00000 0.00001 -0.00002 -0.00001 1.92845 A36 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00001 0.00002 1.98457 A40 2.14461 0.00000 0.00000 -0.00001 -0.00001 2.14460 A41 2.15394 0.00000 0.00000 0.00000 0.00000 2.15394 A42 1.92602 0.00000 0.00001 -0.00002 -0.00002 1.92600 A43 2.11060 0.00000 -0.00001 0.00004 0.00002 2.11063 A44 2.24633 0.00000 0.00001 -0.00002 -0.00001 2.24633 A45 1.99294 0.00000 -0.00001 0.00002 0.00001 1.99295 A46 2.08169 0.00000 0.00001 0.00001 0.00002 2.08170 A47 2.20850 0.00000 0.00000 -0.00003 -0.00003 2.20847 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 -0.00001 -0.00001 2.10649 A52 2.09972 0.00000 0.00001 -0.00002 -0.00002 2.09970 A53 2.07681 0.00000 -0.00001 0.00003 0.00002 2.07683 A54 2.08841 0.00000 0.00000 -0.00001 -0.00001 2.08840 A55 2.10000 0.00000 0.00001 0.00000 0.00001 2.10001 A56 2.09473 0.00000 -0.00001 0.00000 0.00000 2.09473 A57 2.09198 0.00000 -0.00001 -0.00001 -0.00002 2.09196 A58 2.09374 0.00000 0.00002 -0.00001 0.00000 2.09375 A59 2.09746 0.00000 0.00000 0.00002 0.00002 2.09748 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 -0.00001 0.00001 0.00000 2.09459 A62 2.09985 0.00000 0.00001 -0.00001 0.00000 2.09985 A63 2.10611 0.00000 0.00001 -0.00001 0.00000 2.10611 A64 2.08468 0.00000 0.00000 -0.00001 -0.00001 2.08468 A65 2.09237 0.00000 -0.00001 0.00001 0.00001 2.09238 A66 2.09866 0.00000 0.00001 0.00004 0.00005 2.09871 A67 2.13998 -0.00001 -0.00001 -0.00003 -0.00004 2.13994 A68 2.04409 0.00000 0.00000 -0.00001 -0.00001 2.04408 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00001 0.00000 0.00000 2.08828 A71 2.10172 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06980 A73 2.07585 0.00000 0.00001 0.00002 0.00002 2.07587 A74 2.13752 0.00000 -0.00001 -0.00001 -0.00001 2.13751 A75 2.06263 0.00000 0.00000 0.00001 0.00001 2.06265 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11926 0.00000 0.00001 -0.00001 -0.00001 2.11926 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A79 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11888 A80 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 A81 2.08421 0.00000 -0.00001 -0.00002 -0.00003 2.08418 A82 2.05134 0.00000 0.00001 0.00002 0.00003 2.05137 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14080 0.00000 0.00001 0.00002 0.00003 3.14084 A85 3.14269 0.00000 0.00004 -0.00004 0.00001 3.14270 D1 -0.00009 0.00000 0.00001 0.00004 0.00005 -0.00004 D2 3.12816 0.00000 0.00006 0.00006 0.00012 3.12828 D3 0.00821 0.00000 -0.00001 -0.00007 -0.00007 0.00814 D4 -3.11207 0.00000 -0.00004 0.00003 -0.00001 -3.11209 D5 1.24440 0.00000 -0.00001 -0.00009 -0.00010 1.24430 D6 -0.87053 0.00000 0.00000 -0.00008 -0.00008 -0.87061 D7 -2.97055 0.00000 0.00000 -0.00008 -0.00009 -2.97063 D8 0.00569 0.00000 -0.00002 -0.00009 -0.00011 0.00558 D9 3.08516 0.00000 0.00004 -0.00004 0.00000 3.08516 D10 -0.00702 0.00000 0.00002 0.00006 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0.00011 0.00015 -1.06108 D48 -0.03123 0.00000 0.00000 -0.00001 -0.00001 -0.03124 D49 -3.13944 0.00000 0.00001 -0.00003 -0.00002 -3.13947 D50 2.04157 0.00000 -0.00001 0.00002 0.00001 2.04158 D51 -1.06664 0.00000 0.00001 -0.00001 0.00000 -1.06665 D52 -2.13257 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04240 0.00000 0.00002 -0.00002 -0.00001 1.04239 D54 1.00480 0.00000 0.00006 0.00003 0.00009 1.00489 D55 3.10193 0.00000 0.00005 0.00005 0.00010 3.10204 D56 -1.08964 0.00000 0.00006 0.00002 0.00008 -1.08956 D57 -1.13368 0.00000 0.00005 0.00003 0.00008 -1.13360 D58 0.96344 0.00000 0.00005 0.00005 0.00010 0.96354 D59 3.05506 0.00000 0.00005 0.00002 0.00007 3.05513 D60 3.08270 0.00000 0.00005 0.00002 0.00007 3.08276 D61 -1.10336 0.00000 0.00004 0.00005 0.00009 -1.10327 D62 0.98825 0.00000 0.00004 0.00002 0.00006 0.98831 D63 2.36786 0.00000 -0.00005 0.00008 0.00002 2.36788 D64 -0.78837 0.00000 0.00000 0.00010 0.00010 -0.78827 D65 -1.76707 0.00000 -0.00004 0.00011 0.00008 -1.76699 D66 1.35988 0.00000 0.00002 0.00014 0.00015 1.36004 D67 0.30786 0.00000 -0.00003 0.00011 0.00008 0.30794 D68 -2.84837 0.00000 0.00002 0.00014 0.00016 -2.84822 D69 -0.01459 0.00000 0.00000 0.00008 0.00008 -0.01451 D70 3.13831 0.00000 -0.00002 0.00005 0.00003 3.13833 D71 3.10358 0.00000 0.00004 -0.00002 0.00002 3.10360 D72 -0.02671 0.00000 0.00002 -0.00005 -0.00004 -0.02674 D73 2.83218 0.00000 -0.00007 0.00019 0.00012 2.83230 D74 -0.30776 0.00000 -0.00005 0.00017 0.00012 -0.30764 D75 -0.32124 0.00000 -0.00005 0.00023 0.00018 -0.32106 D76 2.82201 0.00000 -0.00003 0.00021 0.00018 2.82219 D77 3.13136 0.00000 0.00000 -0.00003 -0.00003 3.13133 D78 -0.02952 0.00000 -0.00002 0.00003 0.00001 -0.02951 D79 -0.01188 0.00000 -0.00002 -0.00001 -0.00003 -0.01191 D80 3.11043 0.00000 -0.00004 0.00005 0.00001 3.11044 D81 -3.13498 0.00000 -0.00001 0.00007 0.00007 -3.13491 D82 0.00074 0.00000 0.00000 0.00001 0.00001 0.00076 D83 0.00824 0.00000 0.00002 0.00005 0.00007 0.00830 D84 -3.13922 0.00000 0.00002 -0.00001 0.00001 -3.13921 D85 0.00727 0.00000 0.00000 -0.00004 -0.00004 0.00723 D86 3.13902 0.00000 0.00000 0.00002 0.00002 3.13904 D87 -3.11529 0.00000 0.00003 -0.00010 -0.00007 -3.11536 D88 0.01646 0.00000 0.00003 -0.00004 -0.00002 0.01644 D89 3.13892 0.00000 -0.00001 0.00008 0.00007 3.13898 D90 0.00108 0.00000 0.00002 0.00005 0.00007 0.00115 D91 0.00714 0.00000 -0.00001 0.00002 0.00001 0.00715 D92 -3.13070 0.00000 0.00002 0.00000 0.00001 -3.13069 D93 3.14069 0.00000 0.00001 -0.00004 -0.00003 3.14065 D94 0.00186 0.00000 -0.00002 -0.00005 -0.00007 0.00179 D95 -0.00466 0.00000 -0.00002 -0.00002 -0.00004 -0.00470 D96 3.13970 0.00000 -0.00005 -0.00003 -0.00007 3.13962 D97 -0.00006 0.00000 0.00000 -0.00004 -0.00003 -0.00009 D98 -3.13576 0.00000 0.00000 0.00002 0.00002 -3.13574 D99 3.13876 0.00000 0.00003 -0.00002 0.00001 3.13876 D100 0.00306 0.00000 0.00002 0.00004 0.00006 0.00312 D101 -3.10866 0.00000 0.00001 -0.00002 -0.00001 -3.10867 D102 0.02606 0.00000 0.00001 -0.00002 -0.00001 0.02605 D103 0.00134 0.00000 -0.00001 0.00001 0.00000 0.00134 D104 3.13607 0.00000 -0.00001 0.00000 0.00000 3.13607 D105 -0.02361 0.00000 0.00002 0.00006 0.00008 -0.02353 D106 3.10731 0.00000 -0.00002 -0.00002 -0.00004 3.10727 D107 -3.13280 0.00000 0.00003 0.00003 0.00007 -3.13274 D108 -0.00189 0.00000 0.00000 -0.00005 -0.00005 -0.00194 D109 3.13980 0.00000 0.00001 0.00001 0.00001 3.13981 D110 0.00007 0.00000 0.00002 0.00003 0.00005 0.00012 D111 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13460 0.00000 0.00002 0.00003 0.00005 -3.13455 D113 -3.14075 0.00000 -0.00001 0.00000 -0.00001 -3.14076 D114 -0.00011 0.00000 -0.00001 -0.00008 -0.00008 -0.00020 D115 -0.00103 0.00000 -0.00003 -0.00002 -0.00005 -0.00108 D116 3.13961 0.00000 -0.00003 -0.00010 -0.00012 3.13949 D117 0.00052 0.00000 0.00002 -0.00002 0.00000 0.00052 D118 3.14120 0.00000 0.00002 -0.00007 -0.00006 3.14115 D119 -3.14011 0.00000 0.00002 0.00006 0.00007 -3.14004 D120 0.00057 0.00000 0.00001 0.00000 0.00002 0.00059 D121 3.13206 0.00000 -0.00004 -0.00003 -0.00006 3.13200 D122 0.00096 0.00000 0.00000 0.00006 0.00005 0.00101 D123 -0.00864 0.00000 -0.00004 0.00002 -0.00001 -0.00865 D124 -3.13974 0.00000 0.00000 0.00011 0.00011 -3.13964 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001418 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-2.523081D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925789 6.672748 2 9 0 -2.016648 10.808419 2.836696 3 9 0 2.401644 9.484489 -0.009049 4 8 0 1.073582 8.394919 4.459842 5 7 0 1.118922 11.162543 5.088389 6 7 0 2.141366 10.899504 5.933200 7 7 0 2.716662 12.529546 4.474559 8 7 0 -0.509307 7.358203 6.484836 9 7 0 3.786492 4.284931 11.984782 10 6 0 3.070659 11.743699 5.525852 11 6 0 1.482702 12.129535 4.227274 12 6 0 -0.105720 10.394366 5.141515 13 6 0 -0.065342 9.168402 4.188034 14 6 0 -1.363863 8.315405 4.368267 15 6 0 -1.368348 7.099261 3.430894 16 6 0 -1.496604 7.856705 5.796947 17 6 0 -2.208037 7.236940 8.038181 18 6 0 -0.889360 7.009091 7.764235 19 6 0 2.996757 4.748154 11.273086 20 6 0 0.111161 6.432885 8.681787 21 6 0 -0.107308 6.403993 10.064355 22 6 0 0.833196 5.849607 10.917576 23 6 0 2.017799 5.320752 10.392682 24 6 0 2.251896 5.352840 9.013905 25 6 0 1.302176 5.906068 8.169231 26 6 0 0.056854 9.654370 2.746404 27 6 0 1.182282 9.332488 1.990077 28 6 0 1.304519 9.809674 0.695167 29 6 0 0.340685 10.609041 0.103183 30 6 0 -0.787728 10.936674 0.846503 31 6 0 -0.908133 10.458335 2.139832 32 1 0 4.036212 11.799051 6.008050 33 1 0 0.825575 12.505583 3.456358 34 1 0 0.919332 7.960022 5.316985 35 1 0 -2.220413 8.950548 4.131544 36 1 0 -2.756224 7.023420 8.943565 37 1 0 -1.010350 6.832869 10.484763 38 1 0 0.658930 5.832553 11.987239 39 1 0 3.171202 4.944086 8.610394 40 1 0 1.477611 5.927766 7.100180 41 1 0 1.958704 8.715595 2.421992 42 1 0 0.471668 10.965234 -0.911317 43 1 0 -1.573640 11.558753 0.435190 44 1 0 -0.944706 11.045551 4.893818 45 1 0 -0.215706 10.058505 6.173062 46 1 0 -0.485811 6.482314 3.612048 47 1 0 -2.262018 6.493546 3.598006 48 1 0 -1.360930 7.420981 2.387093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896497 0.000000 3 F 8.727239 5.419627 0.000000 4 O 4.652311 4.243714 4.787682 0.000000 5 N 5.466667 3.876510 5.517709 2.838463 0.000000 6 N 5.978198 5.185143 6.113946 3.095786 1.352141 7 N 7.655889 5.296140 5.429028 4.449164 2.190492 8 N 2.553432 5.242614 7.427333 2.771447 4.367402 9 N 9.349770 12.645940 13.145538 8.993141 10.098401 10 C 7.255665 5.829838 6.015542 4.042155 2.082881 11 C 6.608524 3.990552 5.078105 3.764149 1.344964 12 C 4.094844 3.022462 5.800264 2.419343 1.446606 13 C 4.035070 2.885025 4.878671 1.403318 2.487915 14 C 2.848239 2.997825 5.891239 2.440460 3.845647 15 C 3.718631 3.811984 5.633414 2.949659 5.044212 16 C 1.734150 4.212618 7.180223 2.946758 4.274529 17 C 1.718469 6.312491 9.542460 4.991437 5.931297 18 C 2.540029 6.323473 8.796718 4.085666 5.333340 19 C 8.192848 11.534024 12.250453 7.963528 9.106103 20 C 3.986614 7.605127 9.491535 4.754014 6.024762 21 C 4.705199 8.676613 10.828563 6.063733 6.993403 22 C 6.079421 9.900104 11.621684 6.945410 7.892297 23 C 6.761640 10.172718 11.210712 6.748380 7.941664 24 C 6.292612 9.281257 9.925052 5.601978 7.102532 25 C 4.975599 7.967658 8.994343 4.472829 6.095548 26 C 5.262906 2.374741 3.622074 2.357079 2.981187 27 C 6.428748 3.623298 2.346583 2.643973 3.598980 28 C 7.598583 4.076002 1.343632 4.028355 4.600555 29 C 7.839910 3.615089 2.350481 4.941655 5.075855 30 C 6.918691 2.342555 3.607340 4.793872 4.656171 31 C 5.594872 1.355354 4.064565 3.683386 3.646760 32 H 8.052100 6.904778 6.650901 4.770978 3.124340 33 H 6.774340 3.367875 4.860046 4.238637 2.133854 34 H 4.139550 4.783846 5.734796 0.973458 3.216867 35 H 2.846545 2.273728 6.228403 3.356621 4.118208 36 H 2.454864 7.222675 10.621194 6.054105 6.856492 37 H 4.433047 8.678166 11.348695 6.563722 7.238835 38 H 6.778861 10.754088 12.660356 7.962371 8.730092 39 H 7.115270 9.728298 9.772527 5.790971 7.435427 40 H 4.914268 7.362603 8.002828 3.636134 5.619507 41 H 6.572653 4.511687 2.587924 2.244796 3.715167 42 H 8.874207 4.501545 2.594513 5.984828 6.037743 43 H 7.356398 2.554699 4.505862 5.763284 5.390652 44 H 4.133753 2.331747 6.137839 3.359712 2.076080 45 H 3.536186 3.864855 6.737842 2.713835 2.043685 46 H 4.210850 4.654011 5.519311 2.609315 5.163265 47 H 3.469564 4.388386 6.611077 3.934998 5.954119 48 H 4.613161 3.479490 4.914929 3.342409 5.238889 6 7 8 9 10 6 N 0.000000 7 N 2.261777 0.000000 8 N 4.457711 6.418012 0.000000 9 N 9.114859 11.203644 7.625503 0.000000 10 C 1.319918 1.359444 5.741810 9.892593 0.000000 11 C 2.203859 1.320536 5.641834 11.270500 2.087291 12 C 2.435431 3.601342 3.344500 9.965180 3.472434 13 C 3.303313 4.372520 2.957909 9.973675 4.272752 14 C 4.627441 5.866938 2.475150 10.039033 5.723477 15 C 5.746432 6.874921 3.183012 10.376022 6.757547 16 C 4.744683 6.429290 1.302479 8.885830 6.003508 17 C 6.063219 8.060008 2.305053 7.760437 7.381551 18 C 5.260542 7.368906 1.379558 6.862773 6.565715 19 C 8.190554 10.336753 6.483222 1.159641 9.053938 20 C 5.623803 7.852304 2.463288 5.388092 6.850058 21 C 6.506351 8.760310 3.726269 4.831164 7.694800 22 C 7.215038 9.470031 4.871074 3.508432 8.295616 23 C 7.143160 9.353037 5.080229 2.595377 8.127041 24 C 6.345743 8.504515 4.247577 3.510202 7.326661 25 C 5.535204 7.715039 2.868336 4.833046 6.647775 26 C 4.006397 4.281091 4.423663 11.317627 4.601484 27 C 4.350126 4.329913 5.192508 11.495820 4.677779 28 C 5.415259 4.865764 6.543695 12.811650 5.495018 29 C 6.108676 5.333154 7.212207 13.893896 6.176208 30 C 5.869876 5.289686 6.683844 13.756104 6.118394 31 C 4.887097 4.783305 5.352471 12.532895 5.380342 32 H 2.098864 2.150914 6.372613 9.604461 1.080681 33 H 3.231956 2.147910 6.119568 12.209838 3.147011 34 H 3.242474 4.982030 1.940895 8.135503 4.357527 35 H 5.105831 6.107503 3.316841 10.932714 6.143390 36 H 6.933449 8.957785 3.347546 7.717218 8.241016 37 H 6.869321 9.081041 4.065272 5.634868 8.084657 38 H 8.032621 10.272504 5.828278 3.489525 9.083369 39 H 6.610215 8.651644 4.887955 3.492786 7.467211 40 H 5.149815 7.211978 2.524409 5.647050 6.232286 41 H 4.139010 4.397016 4.943713 10.696660 4.476584 42 H 7.045539 6.041087 8.287102 14.897109 6.985550 43 H 6.668132 5.972070 7.441481 14.663988 6.893371 44 H 3.259675 3.972862 4.039486 10.879889 4.124322 45 H 2.514081 4.194012 2.734051 9.117446 3.749527 46 H 5.639271 6.897012 3.003439 9.653172 6.632744 47 H 6.652472 7.873303 3.486175 10.573573 7.727751 48 H 6.077917 6.861611 4.185774 11.333419 6.940943 11 12 13 14 15 11 C 0.000000 12 C 2.523833 0.000000 13 C 3.341599 1.553623 0.000000 14 C 4.761344 2.550081 1.564048 0.000000 15 C 5.836640 3.921501 2.559772 1.535479 0.000000 16 C 5.440332 2.967132 2.521441 1.506371 2.487645 17 C 7.216789 4.772813 4.810958 3.917140 4.685204 18 C 6.660008 4.353486 4.258033 3.669361 4.360666 19 C 10.316036 8.893887 8.894549 8.911611 9.278029 20 C 7.360410 5.317321 5.263841 4.932143 5.495897 21 C 8.329554 6.336990 6.494218 6.138229 6.787962 22 C 9.198885 7.409405 7.557017 7.334895 7.903091 23 C 9.200984 7.604318 7.592203 7.529752 7.943273 24 C 8.332292 6.780173 6.573975 6.590331 6.879402 25 C 7.369067 5.594109 5.325679 5.230679 5.568415 26 C 3.217524 2.512087 1.526235 2.538050 3.004714 27 C 3.594269 3.566244 2.532687 3.629476 3.683608 28 C 4.229573 4.701133 3.806293 4.779620 4.687724 29 C 4.541391 5.062623 4.350437 5.133926 5.129621 30 C 4.243510 4.382505 3.848955 4.427844 4.662825 31 C 3.586979 3.107742 2.563076 3.125022 3.627950 32 H 3.130623 4.458658 5.201492 6.632156 7.611769 33 H 1.080527 2.857324 3.530702 4.814853 5.834575 34 H 4.346227 2.647178 1.924655 2.497868 3.087350 35 H 4.881412 2.752559 2.166791 1.092301 2.155038 36 H 8.141517 5.730971 5.869998 4.953912 5.685200 37 H 8.568906 6.484822 6.782076 6.303524 7.067970 38 H 10.027344 8.261886 8.513522 8.264683 8.884000 39 H 8.584489 7.244094 6.919345 7.065993 7.216614 40 H 6.834878 5.127750 4.622015 4.608486 4.789107 41 H 3.891093 3.804724 2.724096 3.871381 3.834018 42 H 5.364970 6.107048 5.433264 6.185852 6.098049 43 H 4.903765 5.065577 4.698146 5.102196 5.376193 44 H 2.740732 1.090547 2.189772 2.811688 4.229991 45 H 3.310566 1.090408 2.180649 2.759338 4.195855 46 H 6.012042 4.217569 2.779141 2.168655 1.091930 47 H 6.795828 4.716825 3.511179 2.172362 1.092458 48 H 5.800258 4.243043 2.824078 2.173719 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226526 1.365969 0.000000 19 C 7.735728 6.614268 5.703137 0.000000 20 C 3.596453 2.537600 1.474774 4.228452 0.000000 21 C 4.717127 3.035167 2.503658 3.719954 1.400021 22 C 5.973044 4.411882 3.775601 2.453687 2.420806 23 C 6.316872 5.203186 4.267411 1.435736 2.792717 24 C 5.537998 4.938914 3.764616 2.454457 2.420650 25 C 4.155224 3.756326 2.486667 3.721059 1.399558 26 C 3.866606 6.243124 5.750777 10.267340 6.753494 27 C 4.883301 7.243283 6.559785 10.511075 7.371159 28 C 6.139099 8.536795 7.913791 11.847996 8.752880 29 C 6.585585 8.990620 8.553617 12.890750 9.543868 30 C 5.873296 8.211305 7.955579 12.701721 9.082058 31 C 4.526507 6.845265 6.597844 11.457341 7.748573 32 H 6.796964 7.995307 7.091485 8.860937 7.165936 33 H 5.699381 7.612785 7.190982 11.224658 8.043206 34 H 2.465317 4.208111 3.188208 7.078625 3.782484 35 H 2.119896 4.265961 4.328672 9.791864 5.699086 36 H 3.490303 1.079731 2.208213 6.610619 2.939244 37 H 4.822894 2.753814 2.728913 4.585237 2.160671 38 H 6.860265 5.078076 4.649216 2.674205 3.403889 39 H 6.179583 5.875442 4.633400 2.675583 3.403743 40 H 3.776927 4.022161 2.685662 4.594826 2.150304 41 H 4.905830 7.147708 6.289927 9.754999 6.914421 42 H 7.651003 10.058554 9.631649 13.909990 10.616016 43 H 6.516097 8.768466 8.653470 13.591643 9.854919 44 H 3.359906 5.097895 4.953318 9.792211 6.061374 45 H 2.574895 3.925465 3.504934 8.033055 4.421048 46 H 2.772082 4.808969 4.204879 8.592269 5.105005 47 H 2.698036 4.502300 4.416722 9.466147 5.610747 48 H 3.440256 5.717190 5.413473 10.251551 6.539614 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407757 1.399459 0.000000 24 C 2.788228 2.425582 1.398877 0.000000 25 C 2.413725 2.788643 2.407996 1.386183 0.000000 26 C 8.009014 9.046932 9.005061 7.912202 6.708774 27 C 8.685223 9.589190 9.348577 8.143454 7.066589 28 C 10.068446 10.972781 10.709855 9.484846 8.432069 29 C 10.821649 11.825645 11.689846 10.520521 9.386350 30 C 10.294511 11.398778 11.425370 10.350119 9.126721 31 C 8.937398 10.065853 10.152112 9.127144 7.871611 32 H 7.920166 8.352164 8.078821 7.332979 6.846379 33 H 9.042417 9.998592 10.057623 9.169649 8.123541 34 H 5.100269 5.985641 5.825382 4.715967 3.535620 35 H 6.793262 8.061675 8.386877 7.535417 6.162825 36 H 2.942212 4.261278 5.271652 5.279872 4.280032 37 H 1.084510 2.133728 3.385951 3.872488 3.401238 38 H 2.147358 1.083900 2.156636 3.407107 3.872512 39 H 3.872204 3.407246 2.156099 1.083985 2.147858 40 H 3.394863 3.872195 3.391289 2.142989 1.083568 41 H 8.247280 9.036349 8.663738 7.405903 6.430804 42 H 11.899811 12.892752 12.729143 11.540286 10.427908 43 H 11.020095 12.176519 12.286689 11.257994 10.001927 44 H 6.998553 8.151345 8.472737 7.720126 6.495467 45 H 5.339416 6.428486 6.726072 6.025175 4.850916 46 H 6.463874 7.450560 7.320812 6.160423 4.929186 47 H 6.816484 7.973149 8.115411 7.142030 5.826208 48 H 7.845138 8.947209 8.939588 7.825878 6.543716 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405902 1.385438 0.000000 29 C 2.824637 2.428629 1.385066 0.000000 30 C 2.442794 2.786056 2.381287 1.390390 0.000000 31 C 1.394808 2.379031 2.720964 2.393783 1.384198 32 H 5.574342 5.511167 6.296546 7.066859 7.117278 33 H 3.037167 3.513652 3.888636 3.882753 3.446094 34 H 3.197275 3.608479 4.993073 5.876722 5.635576 35 H 2.756795 4.038575 4.997192 5.053466 4.097411 36 H 7.296582 8.318330 9.606712 10.029949 9.206027 37 H 8.305540 9.122249 10.490766 11.129330 10.477921 38 H 10.018074 10.605032 11.989377 12.811983 12.339403 39 H 8.140781 8.187947 9.476776 10.605479 10.576494 40 H 5.904362 6.147561 7.491553 8.494993 8.326427 41 H 2.145595 1.081638 2.146367 3.402940 3.867589 42 H 3.907603 3.404249 2.147033 1.083162 2.162597 43 H 3.409823 3.868982 3.377967 2.162596 1.083429 44 H 2.747707 3.986273 4.920881 4.979252 4.051821 45 H 3.461156 4.469769 5.690372 6.120139 5.428685 46 H 3.332531 3.679242 4.773343 5.479517 5.251734 47 H 4.011633 4.744284 5.669512 5.993760 5.430073 48 H 2.669689 3.206152 3.958925 4.274982 3.880989 31 32 33 34 35 31 C 0.000000 32 H 6.419282 0.000000 33 H 2.988346 4.161551 0.000000 34 H 4.435707 4.993060 4.912519 0.000000 35 H 2.821776 7.126051 4.729926 3.499202 0.000000 36 H 7.842504 8.806877 8.543584 5.247763 5.211186 37 H 9.099029 8.376856 9.216767 5.630283 6.805308 38 H 10.992041 9.097023 10.832037 7.006156 8.928855 39 H 9.429533 7.383155 9.446814 5.001333 8.073497 40 H 7.129017 6.497013 7.547865 2.760711 5.623646 41 H 3.366825 5.165612 4.088753 3.167360 4.521370 42 H 3.386784 7.828082 4.644837 6.929895 6.061081 43 H 2.135327 7.911065 3.972427 6.557262 4.569910 44 H 2.816132 5.159343 2.707745 3.629627 2.568565 45 H 4.111723 4.597341 3.801702 2.534720 3.068259 46 H 4.260812 7.379513 6.166340 2.657981 3.061192 47 H 4.436083 8.580466 6.760021 3.902106 2.514608 48 H 3.080858 7.836324 5.637137 3.751590 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.727091 2.458569 0.000000 39 H 6.290390 4.956424 4.301623 0.000000 40 H 4.745933 4.297041 4.956072 2.473181 0.000000 41 H 8.223437 8.795921 10.074487 7.347840 5.467073 42 H 11.093957 12.212430 13.883523 11.584675 9.516937 43 H 9.713917 11.119586 13.085242 11.536953 9.243388 44 H 5.988287 7.000691 8.947827 8.245090 6.076790 45 H 4.831320 5.443065 7.240739 6.600683 4.559591 46 H 5.820021 6.901612 8.477998 6.381485 4.040992 47 H 5.394442 7.007798 8.907753 7.552797 5.154624 48 H 6.715074 8.126564 9.938095 8.087318 5.700894 41 42 43 44 45 41 H 0.000000 42 H 4.287551 0.000000 43 H 4.950594 2.519648 0.000000 44 H 4.468602 5.975965 4.531919 0.000000 45 H 4.538942 7.175170 6.084234 1.772616 0.000000 46 H 3.518442 6.440044 6.086545 4.762001 4.406914 47 H 4.912740 6.913973 6.011122 4.912758 4.850488 48 H 3.563316 5.176838 4.579992 4.426558 4.754117 46 47 48 46 H 0.000000 47 H 1.776298 0.000000 48 H 1.774104 1.771555 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322760 0.0729772 0.0655145 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5541055864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5116522288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000092 -0.000047 0.000043 Rot= 1.000000 0.000002 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2368 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000004265 0.000007124 2 9 -0.000003549 0.000003231 -0.000002603 3 9 0.000001541 0.000000413 -0.000003327 4 8 0.000000188 0.000005614 -0.000004637 5 7 0.000011644 0.000018437 0.000001590 6 7 0.000012450 -0.000013084 -0.000004167 7 7 -0.000017883 -0.000003418 -0.000014156 8 7 -0.000004336 -0.000002303 -0.000002410 9 7 -0.000013091 0.000002898 -0.000011832 10 6 -0.000014820 -0.000001872 0.000015320 11 6 0.000004928 -0.000008719 0.000009408 12 6 0.000008825 -0.000000896 -0.000015461 13 6 -0.000004570 -0.000001111 -0.000001343 14 6 0.000004835 0.000004674 0.000008410 15 6 0.000003879 0.000005571 0.000003242 16 6 -0.000001967 0.000000268 -0.000010090 17 6 0.000008730 -0.000008053 -0.000008639 18 6 -0.000003816 0.000001969 0.000019372 19 6 0.000024497 -0.000011592 0.000018641 20 6 -0.000005633 0.000002680 0.000009487 21 6 0.000005118 -0.000003190 -0.000014537 22 6 -0.000012010 0.000000804 -0.000009515 23 6 -0.000004127 -0.000000085 0.000001813 24 6 -0.000005018 0.000004904 -0.000016913 25 6 0.000000002 -0.000005916 0.000005749 26 6 -0.000006164 -0.000003075 -0.000000875 27 6 0.000000197 -0.000005176 0.000006688 28 6 0.000004525 -0.000006042 0.000011938 29 6 -0.000002774 0.000009366 -0.000006071 30 6 -0.000001810 0.000004619 -0.000001041 31 6 0.000008553 -0.000002501 0.000013260 32 1 0.000009591 -0.000002097 0.000001216 33 1 0.000004914 -0.000000251 -0.000000356 34 1 0.000002795 0.000000804 -0.000002679 35 1 -0.000003235 0.000001524 0.000001380 36 1 -0.000000661 0.000002841 -0.000003594 37 1 0.000004926 0.000000209 0.000003057 38 1 0.000000117 -0.000001274 0.000003351 39 1 0.000000370 -0.000003570 -0.000001023 40 1 0.000001748 -0.000000914 -0.000003106 41 1 -0.000003378 0.000001374 -0.000001375 42 1 -0.000001248 -0.000000471 -0.000002351 43 1 -0.000002557 0.000000771 0.000000145 44 1 -0.000010306 0.000005424 -0.000001291 45 1 0.000004846 -0.000000521 0.000005387 46 1 -0.000002877 0.000002833 0.000001165 47 1 -0.000002909 -0.000001113 0.000000631 48 1 -0.000000731 0.000001754 -0.000004979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024497 RMS 0.000007031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018448 RMS 0.000004266 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= 8.80D-09 DEPred=-2.52D-09 R=-3.49D+00 Trust test=-3.49D+00 RLast= 9.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00007 0.00118 0.00202 0.00325 0.00393 Eigenvalues --- 0.00476 0.00577 0.00776 0.00983 0.01090 Eigenvalues --- 0.01287 0.01385 0.01506 0.01731 0.01740 Eigenvalues --- 0.01792 0.01865 0.01936 0.02002 0.02094 Eigenvalues --- 0.02147 0.02169 0.02192 0.02224 0.02269 Eigenvalues --- 0.02354 0.02423 0.02439 0.02499 0.02694 Eigenvalues --- 0.02882 0.03068 0.03236 0.03739 0.04171 Eigenvalues --- 0.04401 0.04673 0.04724 0.04893 0.05177 Eigenvalues --- 0.05232 0.05459 0.05722 0.06196 0.06426 Eigenvalues --- 0.07376 0.07575 0.07991 0.08221 0.09755 Eigenvalues --- 0.10517 0.11969 0.12798 0.13006 0.13456 Eigenvalues --- 0.13904 0.14157 0.14449 0.14651 0.15077 Eigenvalues --- 0.15495 0.15579 0.15680 0.15893 0.15947 Eigenvalues --- 0.16358 0.16960 0.17402 0.19249 0.19425 Eigenvalues --- 0.19737 0.20656 0.21055 0.21341 0.21657 Eigenvalues --- 0.22341 0.22358 0.22822 0.23111 0.23370 Eigenvalues --- 0.23464 0.24533 0.24645 0.25124 0.25476 Eigenvalues --- 0.26327 0.27009 0.27567 0.28809 0.29027 Eigenvalues --- 0.29687 0.30349 0.31379 0.33175 0.33311 Eigenvalues --- 0.33703 0.34269 0.34308 0.34536 0.34655 Eigenvalues --- 0.35053 0.35118 0.35346 0.35457 0.35620 Eigenvalues --- 0.35849 0.35903 0.36027 0.36140 0.36507 Eigenvalues --- 0.36742 0.37060 0.38030 0.38226 0.38697 Eigenvalues --- 0.39833 0.41617 0.42086 0.42960 0.44153 Eigenvalues --- 0.44891 0.45562 0.46221 0.46346 0.47108 Eigenvalues --- 0.48609 0.48922 0.49196 0.49842 0.50024 Eigenvalues --- 0.51444 0.52447 0.53661 0.55401 0.58364 Eigenvalues --- 0.60984 0.62460 1.23867 Eigenvalue 1 is 6.81D-05 Eigenvector: D18 D19 D13 D17 D12 1 -0.30724 -0.29770 0.28467 -0.25429 0.19051 D36 D38 D65 D9 D33 1 0.17839 0.17217 0.17215 -0.17130 0.16108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-8.16131264D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01127 0.02826 0.85651 0.23543 -0.13147 Iteration 1 RMS(Cart)= 0.00022334 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 3.27707 0.00000 0.00001 -0.00001 0.00001 3.27708 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00001 0.00000 0.00001 2.53911 R5 2.65189 0.00000 0.00000 0.00000 -0.00001 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55518 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54161 -0.00002 -0.00004 0.00000 -0.00003 2.54158 R9 2.73369 0.00000 -0.00001 0.00001 0.00000 2.73369 R10 2.49428 -0.00001 -0.00001 0.00000 -0.00001 2.49427 R11 2.56898 0.00001 0.00003 0.00000 0.00002 2.56900 R12 2.49545 -0.00002 -0.00003 0.00000 -0.00003 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60699 0.00000 0.00002 0.00000 0.00002 2.60701 R15 2.19140 -0.00002 -0.00001 0.00000 -0.00002 2.19139 R16 2.04219 0.00001 0.00002 0.00000 0.00002 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93592 -0.00001 -0.00003 0.00001 -0.00002 2.93590 R19 2.06083 0.00001 0.00003 0.00000 0.00003 2.06087 R20 2.06057 0.00000 0.00002 0.00000 0.00002 2.06059 R21 2.95562 0.00000 -0.00002 0.00000 -0.00003 2.95559 R22 2.88417 -0.00001 -0.00002 -0.00001 -0.00003 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84663 0.00000 -0.00002 0.00000 -0.00002 2.84661 R25 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R26 2.06345 0.00000 0.00000 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00001 0.00000 0.00001 2.06446 R28 2.06411 0.00001 0.00001 0.00000 0.00001 2.06413 R29 2.58131 -0.00001 -0.00002 0.00000 -0.00002 2.58128 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78692 0.00000 -0.00002 0.00000 -0.00002 2.78690 R32 2.71315 0.00002 0.00003 0.00001 0.00005 2.71319 R33 2.64566 -0.00001 -0.00004 0.00000 -0.00004 2.64562 R34 2.64478 0.00000 0.00001 0.00000 0.00001 2.64479 R35 2.61840 -0.00001 -0.00001 -0.00001 -0.00001 2.61839 R36 2.04943 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00001 2.64460 R38 2.04827 0.00000 0.00001 0.00000 0.00001 2.04829 R39 2.64349 0.00001 0.00003 0.00000 0.00003 2.64352 R40 2.61951 -0.00001 -0.00002 0.00000 -0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00001 2.04844 R42 2.04765 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63359 0.00000 0.00000 -0.00001 0.00000 2.63359 R44 2.63581 0.00000 -0.00002 0.00000 -0.00002 2.63579 R45 2.61810 0.00000 -0.00001 0.00000 -0.00001 2.61809 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04398 R47 2.61740 0.00001 0.00003 0.00000 0.00002 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61575 0.00001 0.00002 0.00000 0.00002 2.61577 R51 2.04738 0.00000 0.00000 0.00000 0.00001 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 0.02607 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02353 0.00000 -0.00006 0.00002 -0.00004 -0.02357 D106 3.10727 0.00000 0.00002 0.00000 0.00002 3.10729 D107 -3.13274 0.00000 -0.00004 0.00002 -0.00002 -3.13275 D108 -0.00194 0.00000 0.00005 -0.00001 0.00004 -0.00189 D109 3.13981 0.00000 -0.00001 0.00000 -0.00001 3.13980 D110 0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00513 D112 -3.13455 0.00000 -0.00003 0.00000 -0.00003 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00020 0.00000 0.00008 0.00000 0.00007 -0.00012 D115 -0.00108 0.00000 0.00002 0.00000 0.00002 -0.00106 D116 3.13949 0.00000 0.00010 0.00000 0.00010 3.13959 D117 0.00052 0.00000 0.00002 0.00000 0.00002 0.00054 D118 3.14115 0.00000 0.00007 -0.00001 0.00007 3.14122 D119 -3.14004 0.00000 -0.00006 0.00000 -0.00006 -3.14010 D120 0.00059 0.00000 -0.00001 0.00000 -0.00001 0.00058 D121 3.13200 0.00000 0.00003 -0.00002 0.00001 3.13201 D122 0.00101 0.00000 -0.00006 0.00000 -0.00005 0.00096 D123 -0.00865 0.00000 -0.00002 -0.00002 -0.00004 -0.00869 D124 -3.13964 0.00000 -0.00011 0.00001 -0.00010 -3.13974 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000902 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-1.121656D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925961 6.672889 2 9 0 -2.016716 10.808390 2.836417 3 9 0 2.401853 9.484258 -0.008812 4 8 0 1.073543 8.395177 4.459987 5 7 0 1.118808 11.162753 5.088443 6 7 0 2.141165 10.899710 5.933368 7 7 0 2.716627 12.529639 4.474654 8 7 0 -0.509366 7.358208 6.484868 9 7 0 3.786713 4.284901 11.984560 10 6 0 3.070491 11.743889 5.526081 11 6 0 1.482706 12.129623 4.227269 12 6 0 -0.105857 10.394604 5.141464 13 6 0 -0.065416 9.168571 4.188094 14 6 0 -1.363905 8.315563 4.368372 15 6 0 -1.368339 7.099420 3.430997 16 6 0 -1.496640 7.856823 5.797030 17 6 0 -2.208054 7.236926 8.038233 18 6 0 -0.889397 7.009054 7.764272 19 6 0 2.996936 4.748071 11.272890 20 6 0 0.111136 6.432765 8.681746 21 6 0 -0.107197 6.403962 10.064318 22 6 0 0.833332 5.849546 10.917481 23 6 0 2.017871 5.320600 10.392522 24 6 0 2.251820 5.352569 9.013702 25 6 0 1.302046 5.905792 8.169098 26 6 0 0.056830 9.654381 2.746431 27 6 0 1.182326 9.332438 1.990235 28 6 0 1.304659 9.809485 0.695288 29 6 0 0.340838 10.608747 0.103111 30 6 0 -0.787646 10.936426 0.846308 31 6 0 -0.908119 10.458257 2.139703 32 1 0 4.036021 11.799249 6.008347 33 1 0 0.825697 12.505599 3.456221 34 1 0 0.919294 7.960267 5.317119 35 1 0 -2.220485 8.950676 4.131657 36 1 0 -2.756253 7.023417 8.943609 37 1 0 -1.010126 6.832976 10.484822 38 1 0 0.659168 5.832592 11.987169 39 1 0 3.171056 4.943714 8.610127 40 1 0 1.477390 5.927407 7.100026 41 1 0 1.958722 8.715610 2.422272 42 1 0 0.471856 10.964757 -0.911451 43 1 0 -1.573587 11.558371 0.434841 44 1 0 -0.944846 11.045781 4.893677 45 1 0 -0.215898 10.058800 6.173032 46 1 0 -0.485751 6.482555 3.612159 47 1 0 -2.261951 6.493617 3.598136 48 1 0 -1.360961 7.421111 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896696 0.000000 3 F 8.727226 5.419631 0.000000 4 O 4.652288 4.243734 4.787554 0.000000 5 N 5.466631 3.876688 5.517749 2.838393 0.000000 6 N 5.978042 5.185308 6.113998 3.095699 1.352148 7 N 7.655832 5.296326 5.429079 4.449013 2.190466 8 N 2.553423 5.242810 7.427190 2.771470 4.367552 9 N 9.349805 12.646115 13.145042 8.993045 10.098465 10 C 7.255524 5.830020 6.015651 4.042057 2.082862 11 C 6.608530 3.990750 5.078106 3.763994 1.344946 12 C 4.094862 3.022556 5.800231 2.419319 1.446606 13 C 4.035068 2.885066 4.878636 1.403315 2.487926 14 C 2.848245 2.997872 5.891224 2.440469 3.845629 15 C 3.718673 3.811873 5.633301 2.949678 5.044175 16 C 1.734155 4.212773 7.180152 2.946752 4.274557 17 C 1.718466 6.312753 9.542362 4.991420 5.931390 18 C 2.540032 6.323730 8.796578 4.085679 5.333495 19 C 8.192891 11.534221 12.249995 7.963446 9.106201 20 C 3.986615 7.605374 9.491300 4.754002 6.024949 21 C 4.705206 8.676854 10.828273 6.063630 6.993462 22 C 6.079423 9.900328 11.621328 6.945298 7.892360 23 C 6.761654 10.172928 11.210318 6.748314 7.941808 24 C 6.292605 9.281446 9.924672 5.601974 7.102789 25 C 4.975589 7.967881 8.994065 4.472891 6.095871 26 C 5.262927 2.374748 3.622077 2.357027 2.981275 27 C 6.428718 3.623304 2.346590 2.643855 3.599024 28 C 7.598591 4.076000 1.343638 4.028231 4.600617 29 C 7.839996 3.615091 2.350485 4.941571 5.075992 30 C 6.918819 2.342550 3.607343 4.793813 4.656339 31 C 5.594985 1.355356 4.064567 3.683342 3.646891 32 H 8.051936 6.904967 6.651007 4.770890 3.124337 33 H 6.774438 3.368084 4.859961 4.238460 2.133846 34 H 4.139520 4.783915 5.734637 0.973455 3.216832 35 H 2.846536 2.273823 6.228499 3.356636 4.118204 36 H 2.454835 7.222931 10.621094 6.054084 6.856567 37 H 4.433094 8.678436 11.348447 6.563596 7.238801 38 H 6.778866 10.754310 12.659982 7.962224 8.730080 39 H 7.115264 9.728470 9.772119 5.791011 7.435753 40 H 4.914261 7.362821 8.002587 3.636315 5.619955 41 H 6.572561 4.511691 2.587925 2.244661 3.715161 42 H 8.874296 4.501550 2.594517 5.984740 6.037919 43 H 7.356553 2.554682 4.505873 5.763237 5.390873 44 H 4.133852 2.331862 6.137845 3.359714 2.076122 45 H 3.536137 3.864950 6.737797 2.713820 2.043645 46 H 4.210887 4.653867 5.519050 2.609280 5.163166 47 H 3.469631 4.388350 6.610981 3.935003 5.954106 48 H 4.613207 3.479294 4.914887 3.342477 5.238889 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457769 6.418075 0.000000 9 N 9.114848 11.203548 7.625492 0.000000 10 C 1.319912 1.359457 5.741850 9.892493 0.000000 11 C 2.203866 1.320520 5.641941 11.270478 2.087286 12 C 2.435437 3.601309 3.344736 9.965367 3.472418 13 C 3.303305 4.372490 2.957985 9.973666 4.272750 14 C 4.627369 5.866897 2.475140 10.038995 5.723424 15 C 5.746363 6.874842 3.182913 10.375911 6.757491 16 C 4.744615 6.429270 1.302477 8.885830 6.003448 17 C 6.063180 8.060049 2.305037 7.760488 7.381508 18 C 5.260582 7.368980 1.379568 6.862786 6.565735 19 C 8.190574 10.336701 6.483219 1.159632 9.053877 20 C 5.623895 7.852393 2.463278 5.388114 6.850112 21 C 6.506276 8.760266 3.726230 4.831178 7.694681 22 C 7.214982 9.469977 4.871032 3.508451 8.295501 23 C 7.143229 9.353057 5.080210 2.595392 8.127047 24 C 6.345981 8.504666 4.247557 3.510244 7.326847 25 C 5.535506 7.715265 2.868337 4.833075 6.648031 26 C 4.006478 4.281167 4.423674 11.317525 4.601593 27 C 4.350173 4.329955 5.192411 11.495521 4.677870 28 C 5.415331 4.865850 6.543599 12.811295 5.495147 29 C 6.108825 5.333347 7.212189 13.893665 6.176420 30 C 5.870047 5.289910 6.683894 13.756024 6.118618 31 C 4.887219 4.783451 5.352548 12.532876 5.380497 32 H 2.098874 2.150926 6.372634 9.604307 1.080691 33 H 3.231964 2.147883 6.119700 12.209835 3.147003 34 H 3.242384 4.981899 1.940923 8.135428 4.357420 35 H 5.105770 6.107512 3.316848 10.932702 6.143361 36 H 6.933390 8.957816 3.347535 7.717334 8.240953 37 H 6.869112 9.080902 4.065251 5.634852 8.084406 38 H 8.032465 10.272363 5.828232 3.489540 9.083147 39 H 6.610567 8.651873 4.887946 3.492831 7.467518 40 H 5.150290 7.212334 2.524443 5.647076 6.232715 41 H 4.139006 4.396988 4.943550 10.696265 4.476621 42 H 7.045734 6.041355 8.287069 14.896840 6.985826 43 H 6.668359 5.972385 7.441556 14.663976 6.893664 44 H 3.259717 3.972883 4.039768 10.880155 4.124345 45 H 2.514023 4.193953 2.734330 9.117711 3.749456 46 H 5.639146 6.896837 3.003296 9.653017 6.632616 47 H 6.652398 7.873252 3.486014 10.573405 7.727695 48 H 6.077910 6.861584 4.185716 11.333317 6.940957 11 12 13 14 15 11 C 0.000000 12 C 2.523801 0.000000 13 C 3.341563 1.553611 0.000000 14 C 4.761319 2.550053 1.564032 0.000000 15 C 5.836561 3.921454 2.559724 1.535479 0.000000 16 C 5.440356 2.967218 2.521460 1.506361 2.487616 17 C 7.216900 4.772991 4.811000 3.917132 4.685153 18 C 6.660142 4.353736 4.258111 3.669368 4.360600 19 C 10.316054 8.894102 8.894558 8.911583 9.277918 20 C 7.360554 5.317599 5.263906 4.932126 5.495784 21 C 8.329594 6.337170 6.494214 6.138186 6.787863 22 C 9.198912 7.409589 7.557005 7.334842 7.902973 23 C 9.201062 7.604561 7.592226 7.529714 7.943138 24 C 8.332463 6.780486 6.574036 6.590288 6.879218 25 C 7.369309 5.594479 5.325793 5.230660 5.568241 26 C 3.217581 2.512086 1.526220 2.538033 3.004590 27 C 3.594272 3.566210 2.532646 3.629444 3.683484 28 C 4.229613 4.701106 3.806254 4.779601 4.687587 29 C 4.541542 5.062647 4.350430 5.133936 5.129472 30 C 4.243714 4.382552 3.848955 4.427858 4.662664 31 C 3.587121 3.107771 2.563073 3.125036 3.627814 32 H 3.130623 4.458662 5.201498 6.632103 7.611717 33 H 1.080525 2.857295 3.530648 4.814850 5.834484 34 H 4.346117 2.647222 1.924668 2.497870 3.087358 35 H 4.881441 2.752506 2.166791 1.092306 2.155047 36 H 8.141620 5.731127 5.870026 4.953894 5.685154 37 H 8.568877 6.484935 6.782055 6.303506 7.067939 38 H 10.027305 8.262015 8.513480 8.264625 8.883902 39 H 8.584710 7.244445 6.919432 7.065955 7.216409 40 H 6.835221 5.128206 4.622201 4.608490 4.788900 41 H 3.891026 3.804669 2.724048 3.871330 3.833919 42 H 5.365181 6.107094 5.433259 6.185853 6.097868 43 H 4.904056 5.065657 4.698152 5.102200 5.375995 44 H 2.740770 1.090564 2.189785 2.811698 4.229958 45 H 3.310522 1.090416 2.180626 2.759274 4.195808 46 H 6.011869 4.217491 2.779041 2.168624 1.091926 47 H 6.795795 4.716811 3.511153 2.172380 1.092463 48 H 5.800212 4.242998 2.824065 2.173747 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735736 6.614328 5.703159 0.000000 20 C 3.596452 2.537603 1.474765 4.228483 0.000000 21 C 4.717107 3.035201 2.503634 3.719982 1.400002 22 C 5.973018 4.411907 3.775576 2.453721 2.420790 23 C 6.316863 5.203213 4.267409 1.435760 2.792723 24 C 5.537979 4.938909 3.764606 2.454495 2.420650 25 C 4.155222 3.756308 2.486662 3.721088 1.399562 26 C 3.866605 6.243153 5.750811 10.267259 6.753496 27 C 4.883235 7.243213 6.559699 10.510800 7.371015 28 C 6.139050 8.536748 7.913712 11.847674 8.752728 29 C 6.585600 8.990673 8.553634 12.890553 9.543823 30 C 5.873353 8.211433 7.955679 12.701669 9.082117 31 C 4.526573 6.845397 6.597965 11.457347 7.748664 32 H 6.796890 7.995230 7.091473 8.860825 7.165957 33 H 5.699452 7.612975 7.191166 11.224698 8.043384 34 H 2.465309 4.208086 3.188217 7.078560 3.782472 35 H 2.119890 4.265962 4.328693 9.791863 5.699091 36 H 3.490294 1.079728 2.208211 6.610744 2.939279 37 H 4.822899 2.753907 2.728914 4.585241 2.160667 38 H 6.860236 5.078111 4.649190 2.674237 3.403875 39 H 6.179571 5.875433 4.633398 2.675613 3.403750 40 H 3.776943 4.022136 2.685677 4.594850 2.150320 41 H 4.905714 7.147555 6.289760 9.754624 6.914186 42 H 7.651009 10.058602 9.631654 13.909758 10.615954 43 H 6.516169 8.768638 8.653610 13.591658 9.855027 44 H 3.360056 5.098167 4.953641 9.792505 6.061722 45 H 2.574952 3.925638 3.505224 8.033349 4.421394 46 H 2.772033 4.808902 4.204780 8.592110 5.104847 47 H 2.697993 4.502208 4.416591 9.465975 5.610556 48 H 3.440252 5.717158 5.413436 10.251451 6.539530 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407759 1.399463 0.000000 24 C 2.788222 2.425586 1.398892 0.000000 25 C 2.413710 2.788631 2.408001 1.386176 0.000000 26 C 8.008969 9.046865 9.005001 7.912158 6.708785 27 C 8.685025 9.588954 9.348337 8.143234 7.066440 28 C 10.068249 10.972533 10.709580 9.484578 8.431884 29 C 10.821580 11.825529 11.689693 10.520356 9.386259 30 C 10.294559 11.398790 11.425350 10.350079 9.126737 31 C 8.937467 10.065896 10.152141 9.127165 7.871682 32 H 7.919993 8.351992 8.078788 7.333158 6.846627 33 H 9.042523 9.998675 10.057721 9.169801 8.123766 34 H 5.100164 5.985531 5.825327 4.715977 3.535697 35 H 6.793247 8.061650 8.386867 7.535400 6.162830 36 H 2.942313 4.261369 5.271735 5.279909 4.280040 37 H 1.084508 2.133698 3.385937 3.872479 3.401233 38 H 2.147355 1.083906 2.156642 3.407120 3.872507 39 H 3.872201 3.407252 2.156111 1.083988 2.147859 40 H 3.394856 3.872187 3.391292 2.142974 1.083572 41 H 8.246975 9.036005 8.663398 7.405599 6.430576 42 H 11.899733 12.892620 12.728962 11.540086 10.427785 43 H 11.020211 12.176604 12.286731 11.258000 10.001982 44 H 6.998833 8.151624 8.473056 7.720488 6.495875 45 H 5.339640 6.428724 6.726392 6.025582 4.851381 46 H 6.463732 7.450396 7.320627 6.160181 4.928952 47 H 6.816342 7.972981 8.115204 7.141742 5.825917 48 H 7.845060 8.947110 8.939472 7.825717 6.543575 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405894 1.385434 0.000000 29 C 2.824645 2.428643 1.385079 0.000000 30 C 2.442794 2.786061 2.381290 1.390393 0.000000 31 C 1.394798 2.379028 2.720961 2.393794 1.384207 32 H 5.574452 5.511257 6.296673 7.067071 7.117504 33 H 3.037170 3.513580 3.888597 3.882845 3.446276 34 H 3.197233 3.608350 4.992938 5.876643 5.635540 35 H 2.756848 4.038633 4.997282 5.053589 4.097529 36 H 7.296603 8.318256 9.606663 10.030004 9.206157 37 H 8.305505 9.122070 10.490606 11.129308 10.478013 38 H 10.017989 10.604777 11.989116 12.811862 12.339414 39 H 8.140744 8.187729 9.476488 10.605284 10.576426 40 H 5.904415 6.147460 7.491397 8.494911 8.326442 41 H 2.145592 1.081630 2.146354 3.402943 3.867586 42 H 3.907612 3.404264 2.147050 1.083164 2.162606 43 H 3.409822 3.868990 3.377978 2.162604 1.083432 44 H 2.747728 3.986274 4.920891 4.979308 4.051896 45 H 3.461145 4.469723 5.690337 6.120159 5.428730 46 H 3.332321 3.678988 4.773068 5.479245 5.251480 47 H 4.011555 4.744186 5.669411 5.993664 5.429980 48 H 2.669586 3.206095 3.958833 4.274823 3.880775 31 32 33 34 35 31 C 0.000000 32 H 6.419438 0.000000 33 H 2.988469 4.161545 0.000000 34 H 4.435692 4.992952 4.912407 0.000000 35 H 2.821877 7.126023 4.730002 3.499205 0.000000 36 H 7.842631 8.806777 8.543776 5.247739 5.211166 37 H 9.099126 8.376533 9.216840 5.630152 6.805316 38 H 10.992077 9.096727 10.832073 7.006014 8.928825 39 H 9.429541 7.383480 9.446987 5.001393 8.073484 40 H 7.129100 6.497452 7.548154 2.760933 5.623669 41 H 3.366815 5.165649 4.088619 3.167190 4.521396 42 H 3.386800 7.828362 4.644992 6.929808 6.061201 43 H 2.135334 7.911364 3.972724 6.557243 4.570011 44 H 2.816186 5.159383 2.707798 3.629699 2.568539 45 H 4.111749 4.597293 3.801685 2.534775 3.068146 46 H 4.260603 7.379389 6.166140 2.657946 3.061177 47 H 4.436018 8.580402 6.760003 3.902087 2.514657 48 H 3.080677 7.836349 5.637051 3.751639 2.474177 36 37 38 39 40 36 H 0.000000 37 H 2.336785 0.000000 38 H 4.727200 2.458527 0.000000 39 H 6.290418 4.956418 4.301639 0.000000 40 H 4.745921 4.297050 4.956071 2.473168 0.000000 41 H 8.223280 8.795629 10.074119 7.347550 5.466913 42 H 11.094010 12.212409 13.883392 11.584432 9.516814 43 H 9.714095 11.119756 13.085336 11.536924 9.243425 44 H 5.988536 7.000921 8.948062 8.245475 6.077249 45 H 4.831465 5.443186 7.240908 6.601135 4.560148 46 H 5.819971 6.901541 8.477858 6.381219 4.040709 47 H 5.394359 7.007759 8.907624 7.552471 5.154270 48 H 6.715040 8.126549 9.938013 8.087134 5.700729 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519666 0.000000 44 H 4.468584 5.976045 4.532028 0.000000 45 H 4.538868 7.175211 6.084314 1.772638 0.000000 46 H 3.518213 6.439735 6.086267 4.761942 4.406861 47 H 4.912636 6.913838 6.010991 4.912778 4.850459 48 H 3.563321 5.176641 4.579712 4.426501 4.754077 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774106 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322646 0.0729775 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5496794272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5072262322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000011 0.000045 -0.000037 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000001352 0.000001882 0.000001881 2 9 -0.000000218 0.000000787 0.000000792 3 9 -0.000001068 0.000000184 -0.000000123 4 8 0.000000079 -0.000000636 0.000000444 5 7 -0.000000953 -0.000003294 -0.000002426 6 7 0.000002059 0.000001043 -0.000001788 7 7 0.000001439 -0.000001102 -0.000001568 8 7 0.000001681 0.000000605 0.000000779 9 7 0.000002473 -0.000004631 0.000000490 10 6 0.000002149 -0.000001642 0.000003149 11 6 -0.000000322 0.000000242 0.000002815 12 6 0.000002465 0.000000963 -0.000000512 13 6 0.000000681 0.000002499 0.000002637 14 6 -0.000002734 0.000000216 -0.000001170 15 6 -0.000001200 0.000000392 0.000000219 16 6 -0.000000772 0.000000158 -0.000000685 17 6 0.000000221 0.000000667 -0.000000632 18 6 0.000000178 0.000000079 -0.000000102 19 6 -0.000005912 0.000000608 -0.000004309 20 6 -0.000001753 -0.000000446 -0.000000878 21 6 -0.000000828 0.000000037 -0.000001802 22 6 0.000003284 -0.000002453 0.000001143 23 6 0.000002256 -0.000002781 -0.000000256 24 6 -0.000001160 -0.000000906 -0.000000984 25 6 0.000000394 -0.000001868 -0.000000363 26 6 -0.000002682 0.000001680 -0.000000607 27 6 0.000000201 0.000000268 -0.000001648 28 6 0.000001086 -0.000000575 0.000000199 29 6 -0.000002762 0.000001820 0.000001262 30 6 0.000000450 0.000001537 -0.000000655 31 6 0.000000683 0.000002781 0.000002279 32 1 0.000002179 -0.000001785 -0.000000115 33 1 0.000001415 -0.000000109 0.000000174 34 1 0.000001221 -0.000000918 -0.000000111 35 1 -0.000000165 0.000001652 0.000000666 36 1 0.000000305 0.000000455 0.000000039 37 1 0.000000990 -0.000000451 -0.000000332 38 1 0.000000740 -0.000001612 -0.000001169 39 1 -0.000001275 -0.000001490 -0.000000819 40 1 -0.000001168 -0.000000286 -0.000000931 41 1 -0.000000186 -0.000000522 0.000000311 42 1 -0.000000014 0.000001102 0.000000250 43 1 0.000000233 0.000001481 0.000001678 44 1 0.000001067 0.000000636 0.000000578 45 1 -0.000000477 -0.000000408 0.000001413 46 1 -0.000000735 0.000000183 -0.000000364 47 1 -0.000000978 0.000002086 0.000000456 48 1 -0.000001223 0.000001870 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005912 RMS 0.000001511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003911 RMS 0.000000697 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= -1.07D-08 DEPred=-1.12D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 7.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00033 0.00210 0.00251 0.00406 0.00488 Eigenvalues --- 0.00615 0.00751 0.00781 0.01047 0.01253 Eigenvalues --- 0.01334 0.01564 0.01598 0.01743 0.01823 Eigenvalues --- 0.01899 0.01903 0.01962 0.02021 0.02087 Eigenvalues --- 0.02130 0.02186 0.02217 0.02230 0.02313 Eigenvalues --- 0.02387 0.02488 0.02512 0.02576 0.02817 Eigenvalues --- 0.02933 0.03119 0.03597 0.03812 0.04320 Eigenvalues --- 0.04462 0.04737 0.04854 0.04977 0.05251 Eigenvalues --- 0.05360 0.05500 0.05705 0.06228 0.06360 Eigenvalues --- 0.07406 0.07732 0.08002 0.08355 0.09730 Eigenvalues --- 0.11213 0.12577 0.12822 0.13164 0.13842 Eigenvalues --- 0.14061 0.14323 0.14586 0.14672 0.15139 Eigenvalues --- 0.15543 0.15663 0.15743 0.15963 0.16012 Eigenvalues --- 0.16231 0.17263 0.17811 0.19249 0.19656 Eigenvalues --- 0.20261 0.20986 0.21072 0.21555 0.21781 Eigenvalues --- 0.22256 0.22333 0.22847 0.22931 0.23352 Eigenvalues --- 0.23663 0.24152 0.24728 0.25246 0.26246 Eigenvalues --- 0.26869 0.27226 0.27505 0.28841 0.29342 Eigenvalues --- 0.29727 0.30260 0.31350 0.32608 0.33593 Eigenvalues --- 0.33852 0.34255 0.34418 0.34521 0.34785 Eigenvalues --- 0.34991 0.35118 0.35289 0.35422 0.35646 Eigenvalues --- 0.35757 0.35909 0.36104 0.36409 0.36486 Eigenvalues --- 0.36990 0.37277 0.37535 0.38585 0.39638 Eigenvalues --- 0.40232 0.41249 0.42541 0.43480 0.44668 Eigenvalues --- 0.44824 0.45321 0.46035 0.46971 0.47328 Eigenvalues --- 0.47939 0.48802 0.48879 0.49491 0.49877 Eigenvalues --- 0.50042 0.51837 0.52928 0.54577 0.57041 Eigenvalues --- 0.61323 0.61484 1.25913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-2.30712775D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.14234 0.01100 0.02689 1.03273 -0.21296 Iteration 1 RMS(Cart)= 0.00007109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83957 R7 2.55519 0.00000 0.00000 -0.00001 -0.00001 2.55518 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73369 0.00000 0.00000 0.00000 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 -0.00001 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00001 0.00001 2.46133 R14 2.60701 0.00000 0.00000 -0.00001 -0.00001 2.60699 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 R18 2.93590 0.00000 -0.00001 0.00001 0.00000 2.93590 R19 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06086 R20 2.06059 0.00000 0.00000 0.00000 0.00001 2.06059 R21 2.95559 0.00000 0.00001 0.00002 0.00003 2.95562 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88415 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00001 0.00001 2.84662 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00001 2.06345 R27 2.06446 0.00000 0.00000 -0.00001 -0.00001 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00002 0.00002 2.78692 R32 2.71319 0.00000 -0.00001 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00002 0.00002 2.64564 R34 2.64479 0.00000 0.00000 0.00001 0.00002 2.64481 R35 2.61839 0.00000 0.00001 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 -0.00001 -0.00002 2.64459 R38 2.04829 0.00000 0.00000 0.00000 -0.00001 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00001 0.00001 2.63360 R44 2.63579 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00001 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00002 0.00003 1.86318 A3 1.91281 0.00000 0.00000 0.00002 0.00002 1.91283 A4 2.11051 0.00000 0.00000 -0.00002 -0.00001 2.11050 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 -0.00003 -0.00002 1.78758 A7 1.78547 0.00000 0.00000 -0.00002 -0.00002 1.78545 A8 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95825 A9 2.00981 0.00000 0.00000 0.00002 0.00002 2.00983 A10 2.12247 0.00000 0.00000 -0.00001 0.00000 2.12247 A11 2.15088 0.00000 0.00000 -0.00002 -0.00001 2.15087 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20987 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95467 0.00000 -0.00001 0.00001 0.00000 1.95467 A16 1.90276 0.00000 0.00000 -0.00004 -0.00004 1.90272 A17 1.85838 0.00000 0.00001 0.00003 0.00004 1.85842 A18 1.93029 0.00000 0.00000 0.00001 0.00000 1.93029 A19 1.91785 0.00000 0.00001 -0.00002 -0.00001 1.91784 A20 1.89779 0.00000 0.00000 0.00001 0.00001 1.89780 A21 1.91468 0.00000 0.00000 0.00002 0.00002 1.91470 A22 1.92934 0.00000 0.00000 0.00000 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00001 -0.00001 0.00000 1.91564 A25 1.90767 0.00000 -0.00001 -0.00002 -0.00002 1.90765 A26 1.92728 0.00000 -0.00001 0.00000 0.00000 1.92728 A27 1.94335 0.00000 0.00000 -0.00001 -0.00001 1.94334 A28 1.92684 0.00000 -0.00001 0.00002 0.00001 1.92685 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00001 0.00002 1.91511 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 -0.00002 -0.00001 1.88966 A33 1.92178 0.00000 0.00000 0.00001 0.00001 1.92180 A34 1.92641 0.00000 0.00000 0.00000 -0.00001 1.92640 A35 1.92848 0.00000 -0.00001 0.00000 -0.00001 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 -0.00001 -0.00001 1.89129 A39 1.98455 0.00000 0.00000 0.00000 0.00001 1.98456 A40 2.14461 0.00000 0.00000 -0.00001 -0.00001 2.14460 A41 2.15394 0.00000 0.00000 0.00001 0.00001 2.15394 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24635 0.00000 0.00000 0.00000 -0.00001 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 -0.00001 -0.00001 2.08168 A47 2.20851 0.00000 0.00000 0.00001 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00001 0.00001 2.11369 A49 2.09042 0.00000 0.00000 0.00000 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00001 0.00001 2.10001 A56 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A57 2.09197 0.00000 -0.00001 -0.00002 -0.00002 2.09194 A58 2.09375 0.00000 0.00001 0.00001 0.00002 2.09377 A59 2.09746 0.00000 0.00000 0.00001 0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09459 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10611 A64 2.08469 0.00000 -0.00001 0.00000 -0.00001 2.08468 A65 2.09236 0.00000 0.00001 0.00001 0.00001 2.09237 A66 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A67 2.13997 0.00000 0.00000 0.00001 0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00001 2.04410 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08829 0.00000 0.00000 0.00000 -0.00001 2.08828 A71 2.10171 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11926 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 -0.00001 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 -0.00001 -0.00001 2.14758 A84 3.14081 0.00000 0.00000 0.00004 0.00004 3.14085 A85 3.14272 0.00000 0.00001 -0.00002 -0.00001 3.14271 D1 -0.00007 0.00000 -0.00001 -0.00003 -0.00004 -0.00011 D2 3.12822 0.00000 0.00000 0.00008 0.00008 3.12831 D3 0.00820 0.00000 0.00000 0.00001 0.00002 0.00822 D4 -3.11212 0.00000 0.00002 -0.00003 -0.00001 -3.11213 D5 1.24440 0.00000 0.00000 -0.00004 -0.00005 1.24436 D6 -0.87051 0.00000 -0.00001 -0.00005 -0.00006 -0.87057 D7 -2.97054 0.00000 -0.00001 -0.00006 -0.00006 -2.97060 D8 0.00567 0.00000 0.00000 0.00001 0.00001 0.00568 D9 3.08517 0.00000 0.00002 0.00003 0.00005 3.08522 D10 -0.00702 0.00000 0.00001 -0.00004 -0.00003 -0.00705 D11 3.14066 0.00000 -0.00001 -0.00003 -0.00004 3.14062 D12 -3.07970 0.00000 -0.00002 -0.00005 -0.00008 -3.07978 D13 0.06798 0.00000 -0.00004 -0.00004 -0.00009 0.06789 D14 -1.59317 0.00000 -0.00002 0.00009 0.00007 -1.59310 D15 2.54812 0.00000 0.00000 0.00010 0.00009 2.54821 D16 0.50354 0.00000 0.00000 0.00009 0.00008 0.50363 D17 1.47273 0.00000 0.00002 0.00010 0.00012 1.47285 D18 -0.66917 0.00000 0.00003 0.00012 0.00015 -0.66902 D19 -2.71374 0.00000 0.00003 0.00011 0.00014 -2.71361 D20 -0.00271 0.00000 0.00000 0.00001 0.00001 -0.00270 D21 3.13200 0.00000 0.00000 -0.00003 -0.00002 3.13198 D22 -0.00130 0.00000 0.00001 -0.00004 -0.00003 -0.00133 D23 -3.13588 0.00000 0.00000 0.00000 0.00001 -3.13588 D24 0.00493 0.00000 -0.00001 0.00004 0.00003 0.00496 D25 3.14015 0.00000 0.00001 0.00003 0.00004 3.14019 D26 -0.00811 0.00000 0.00001 0.00004 0.00005 -0.00806 D27 -3.13632 0.00000 0.00000 -0.00007 -0.00007 -3.13639 D28 0.01484 0.00000 -0.00001 -0.00003 -0.00004 0.01480 D29 -3.13714 0.00000 -0.00001 -0.00001 -0.00002 -3.13716 D30 0.94174 0.00000 -0.00002 -0.00002 -0.00004 0.94170 D31 3.06488 0.00000 -0.00001 -0.00001 -0.00002 3.06487 D32 -1.10218 0.00000 -0.00002 -0.00002 -0.00004 -1.10222 D33 3.06793 0.00000 -0.00003 -0.00006 -0.00009 3.06784 D34 -1.09211 0.00000 -0.00002 -0.00004 -0.00007 -1.09218 D35 1.02401 0.00000 -0.00003 -0.00006 -0.00009 1.02393 D36 -1.11992 0.00000 -0.00004 -0.00005 -0.00008 -1.12000 D37 1.00323 0.00000 -0.00003 -0.00004 -0.00006 1.00317 D38 3.11935 0.00000 -0.00003 -0.00005 -0.00008 3.11927 D39 -1.03721 0.00000 0.00001 -0.00001 0.00001 -1.03720 D40 1.09452 0.00000 0.00001 0.00002 0.00003 1.09455 D41 -3.12575 0.00000 0.00001 0.00001 0.00002 -3.12573 D42 3.13163 0.00000 0.00001 -0.00003 -0.00002 3.13161 D43 -1.01982 0.00000 0.00000 -0.00001 0.00000 -1.01983 D44 1.04309 0.00000 0.00000 -0.00002 -0.00001 1.04308 D45 1.02735 0.00000 0.00001 0.00000 0.00001 1.02735 D46 -3.12411 0.00000 0.00001 0.00002 0.00003 -3.12408 D47 -1.06120 0.00000 0.00001 0.00001 0.00002 -1.06118 D48 -0.03124 0.00000 0.00001 -0.00004 -0.00003 -0.03127 D49 -3.13944 0.00000 0.00002 -0.00003 -0.00001 -3.13945 D50 2.04155 0.00000 0.00001 -0.00003 -0.00002 2.04154 D51 -1.06665 0.00000 0.00002 -0.00002 0.00000 -1.06665 D52 -2.13258 0.00000 0.00001 -0.00005 -0.00004 -2.13262 D53 1.04240 0.00000 0.00002 -0.00003 -0.00002 1.04238 D54 1.00487 0.00000 -0.00001 -0.00004 -0.00005 1.00481 D55 3.10198 0.00000 -0.00001 -0.00004 -0.00005 3.10194 D56 -1.08958 0.00000 -0.00001 -0.00005 -0.00006 -1.08965 D57 -1.13364 0.00000 -0.00001 -0.00007 -0.00007 -1.13371 D58 0.96348 0.00000 0.00000 -0.00006 -0.00006 0.96341 D59 3.05510 0.00000 -0.00001 -0.00007 -0.00008 3.05502 D60 3.08274 0.00000 -0.00001 -0.00005 -0.00006 3.08268 D61 -1.10333 0.00000 -0.00001 -0.00005 -0.00006 -1.10339 D62 0.98829 0.00000 -0.00001 -0.00006 -0.00007 0.98822 D63 2.36781 0.00000 -0.00001 -0.00007 -0.00008 2.36773 D64 -0.78837 0.00000 0.00000 0.00005 0.00005 -0.78832 D65 -1.76710 0.00000 -0.00002 -0.00007 -0.00008 -1.76718 D66 1.35990 0.00000 0.00000 0.00006 0.00005 1.35996 D67 0.30783 0.00000 -0.00001 -0.00007 -0.00008 0.30775 D68 -2.84836 0.00000 0.00000 0.00005 0.00005 -2.84830 D69 -0.01459 0.00000 0.00000 0.00001 0.00001 -0.01458 D70 3.13828 0.00000 0.00001 -0.00002 -0.00001 3.13827 D71 3.10362 0.00000 -0.00001 0.00005 0.00004 3.10366 D72 -0.02669 0.00000 0.00000 0.00003 0.00002 -0.02667 D73 2.83216 0.00000 -0.00005 0.00010 0.00004 2.83221 D74 -0.30776 0.00000 -0.00005 0.00012 0.00007 -0.30769 D75 -0.32123 0.00000 -0.00006 0.00012 0.00006 -0.32116 D76 2.82204 0.00000 -0.00006 0.00015 0.00009 2.82213 D77 3.13137 0.00000 -0.00001 -0.00001 -0.00002 3.13136 D78 -0.02953 0.00000 -0.00001 -0.00002 -0.00003 -0.02956 D79 -0.01188 0.00000 -0.00001 -0.00003 -0.00004 -0.01192 D80 3.11040 0.00000 -0.00001 -0.00005 -0.00006 3.11035 D81 -3.13499 0.00000 0.00001 0.00000 0.00000 -3.13499 D82 0.00073 0.00000 0.00001 0.00000 0.00001 0.00075 D83 0.00824 0.00000 0.00001 0.00002 0.00003 0.00827 D84 -3.13922 0.00000 0.00001 0.00002 0.00003 -3.13918 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13901 0.00000 0.00001 0.00001 0.00002 3.13902 D87 -3.11526 0.00000 0.00000 0.00003 0.00003 -3.11524 D88 0.01647 0.00000 0.00000 0.00003 0.00003 0.01650 D89 3.13888 0.00000 0.00002 0.00000 0.00003 3.13891 D90 0.00108 0.00000 0.00001 0.00002 0.00003 0.00111 D91 0.00712 0.00000 0.00002 0.00000 0.00002 0.00714 D92 -3.13068 0.00000 0.00000 0.00002 0.00002 -3.13066 D93 3.14072 0.00000 -0.00002 -0.00002 -0.00004 3.14068 D94 0.00187 0.00000 -0.00002 -0.00003 -0.00005 0.00182 D95 -0.00467 0.00000 -0.00001 -0.00003 -0.00004 -0.00471 D96 3.13966 0.00000 0.00000 -0.00005 -0.00005 3.13961 D97 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 -0.00001 0.00003 0.00002 3.13881 D100 0.00309 0.00000 -0.00001 0.00002 0.00002 0.00310 D101 -3.10865 0.00000 0.00000 0.00000 0.00001 -3.10865 D102 0.02607 0.00000 0.00000 0.00001 0.00001 0.02608 D103 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D104 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D105 -0.02357 0.00000 -0.00002 -0.00003 -0.00005 -0.02362 D106 3.10729 0.00000 0.00000 0.00004 0.00003 3.10732 D107 -3.13275 0.00000 -0.00002 -0.00001 -0.00003 -3.13279 D108 -0.00189 0.00000 0.00000 0.00005 0.00005 -0.00184 D109 3.13980 0.00000 0.00000 0.00001 0.00001 3.13982 D110 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D111 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 -0.00003 -0.00003 -3.13461 D113 -3.14076 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D114 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D115 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00103 D116 3.13959 0.00000 0.00000 0.00006 0.00006 3.13964 D117 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D118 3.14122 0.00000 0.00000 0.00005 0.00005 3.14127 D119 -3.14010 0.00000 0.00000 -0.00002 -0.00002 -3.14012 D120 0.00058 0.00000 0.00000 0.00001 0.00002 0.00060 D121 3.13201 0.00000 0.00002 0.00001 0.00003 3.13204 D122 0.00096 0.00000 0.00000 -0.00005 -0.00005 0.00091 D123 -0.00869 0.00000 0.00002 -0.00002 -0.00001 -0.00870 D124 -3.13974 0.00000 0.00000 -0.00009 -0.00009 -3.13983 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.285953D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.926003 6.672877 2 9 0 -2.016762 10.808325 2.836425 3 9 0 2.401839 9.484364 -0.008843 4 8 0 1.073568 8.395111 4.459908 5 7 0 1.118849 11.162674 5.088448 6 7 0 2.141208 10.899543 5.933335 7 7 0 2.716625 12.529665 4.474784 8 7 0 -0.509368 7.358161 6.484856 9 7 0 3.786671 4.284879 11.984591 10 6 0 3.070512 11.743788 5.526114 11 6 0 1.482719 12.129630 4.227368 12 6 0 -0.105827 10.394547 5.141445 13 6 0 -0.065396 9.168519 4.188065 14 6 0 -1.363902 8.315510 4.368342 15 6 0 -1.368343 7.099398 3.430925 16 6 0 -1.496647 7.856746 5.796996 17 6 0 -2.208053 7.237003 8.038235 18 6 0 -0.889405 7.009070 7.764269 19 6 0 2.996889 4.748070 11.272940 20 6 0 0.111131 6.432791 8.681764 21 6 0 -0.107199 6.403989 10.064347 22 6 0 0.833330 5.849566 10.917507 23 6 0 2.017861 5.320626 10.392550 24 6 0 2.251838 5.352632 9.013736 25 6 0 1.302067 5.905847 8.169123 26 6 0 0.056821 9.654376 2.746410 27 6 0 1.182328 9.332474 1.990203 28 6 0 1.304648 9.809560 0.695276 29 6 0 0.340795 10.608800 0.103113 30 6 0 -0.787694 10.936438 0.846318 31 6 0 -0.908142 10.458266 2.139715 32 1 0 4.036045 11.799128 6.008382 33 1 0 0.825709 12.505653 3.456350 34 1 0 0.919382 7.960208 5.317056 35 1 0 -2.220482 8.950637 4.131648 36 1 0 -2.756238 7.023577 8.943636 37 1 0 -1.010115 6.833022 10.484854 38 1 0 0.659170 5.832597 11.987193 39 1 0 3.171100 4.943821 8.610177 40 1 0 1.477420 5.927490 7.100054 41 1 0 1.958730 8.715647 2.422229 42 1 0 0.471781 10.964801 -0.911456 43 1 0 -1.573679 11.558323 0.434849 44 1 0 -0.944769 11.045763 4.893625 45 1 0 -0.215930 10.058724 6.173005 46 1 0 -0.485727 6.482545 3.612010 47 1 0 -2.261929 6.493570 3.598088 48 1 0 -1.361039 7.421130 2.387119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896605 0.000000 3 F 8.727237 5.419636 0.000000 4 O 4.652322 4.243752 4.787537 0.000000 5 N 5.466578 3.876754 5.517714 2.838401 0.000000 6 N 5.977969 5.185353 6.113930 3.095645 1.352143 7 N 7.655773 5.296431 5.429167 4.449089 2.190465 8 N 2.553431 5.242796 7.427247 2.771528 4.367535 9 N 9.349816 12.646110 13.145146 8.993097 10.098422 10 C 7.255451 5.830084 6.015636 4.042056 2.082843 11 C 6.608469 3.990856 5.078159 3.764055 1.344940 12 C 4.094819 3.022582 5.800197 2.419340 1.446603 13 C 4.035057 2.885086 4.878631 1.403316 2.487927 14 C 2.848242 2.997853 5.891246 2.440488 3.845641 15 C 3.718733 3.811826 5.633324 2.949680 5.044177 16 C 1.734155 4.212756 7.180188 2.946803 4.274578 17 C 1.718459 6.312666 9.542389 4.991460 5.931308 18 C 2.540031 6.323679 8.796626 4.085728 5.333435 19 C 8.192902 11.534217 12.250110 7.963510 9.106159 20 C 3.986625 7.605341 9.491369 4.754057 6.024883 21 C 4.705235 8.676835 10.828349 6.063705 6.993415 22 C 6.079450 9.900313 11.621407 6.945366 7.892311 23 C 6.761669 10.172908 11.210403 6.748363 7.941741 24 C 6.292621 9.281417 9.924749 5.601996 7.102686 25 C 4.975605 7.967847 8.994132 4.472911 6.095766 26 C 5.262907 2.374752 3.622076 2.357031 2.981276 27 C 6.428726 3.623313 2.346585 2.643845 3.598997 28 C 7.598588 4.076005 1.343638 4.028215 4.600587 29 C 7.839965 3.615090 2.350488 4.941562 5.075993 30 C 6.918768 2.342551 3.607345 4.793815 4.656367 31 C 5.594938 1.355354 4.064574 3.683351 3.646904 32 H 8.051866 6.905032 6.650997 4.770888 3.124321 33 H 6.774380 3.368215 4.860035 4.238527 2.133838 34 H 4.139610 4.783957 5.734626 0.973457 3.216806 35 H 2.846501 2.273788 6.228514 3.356654 4.118217 36 H 2.454830 7.222823 10.621117 6.054118 6.856450 37 H 4.433131 8.678411 11.348511 6.563675 7.238754 38 H 6.778903 10.754303 12.660062 7.962300 8.730046 39 H 7.115283 9.728438 9.772195 5.791008 7.435620 40 H 4.914266 7.362770 8.002645 3.636293 5.619812 41 H 6.572579 4.511695 2.587930 2.244636 3.715114 42 H 8.874257 4.501549 2.594519 5.984730 6.037938 43 H 7.356471 2.554679 4.505875 5.763239 5.390939 44 H 4.133856 2.331870 6.137748 3.359724 2.076088 45 H 3.536035 3.864927 6.737792 2.713874 2.043674 46 H 4.211012 4.653812 5.519016 2.609261 5.163153 47 H 3.469701 4.388319 6.611016 3.934989 5.954105 48 H 4.613224 3.479215 4.914958 3.342514 5.238910 6 7 8 9 10 6 N 0.000000 7 N 2.261808 0.000000 8 N 4.457703 6.418090 0.000000 9 N 9.114769 11.203512 7.625490 0.000000 10 C 1.319918 1.359462 5.741816 9.892427 0.000000 11 C 2.203870 1.320518 5.641948 11.270440 2.087272 12 C 2.435421 3.601306 3.344732 9.965351 3.472399 13 C 3.303258 4.372546 2.957999 9.973674 4.272740 14 C 4.627335 5.866953 2.475152 10.039005 5.723422 15 C 5.746313 6.874912 3.182969 10.375976 6.757486 16 C 4.744596 6.429314 1.302482 8.885832 6.003450 17 C 6.063074 8.059957 2.305037 7.760508 7.381403 18 C 5.260486 7.368931 1.379562 6.862799 6.565656 19 C 8.190494 10.336668 6.483222 1.159632 9.053811 20 C 5.623784 7.852335 2.463277 5.388115 6.850018 21 C 6.506197 8.760200 3.726251 4.831167 7.694599 22 C 7.214900 9.469911 4.871047 3.508437 8.295417 23 C 7.143118 9.352993 5.080208 2.595390 8.126948 24 C 6.345813 8.504583 4.247546 3.510240 7.326705 25 C 5.535333 7.715186 2.868322 4.833072 6.647891 26 C 4.006444 4.281252 4.423703 11.317564 4.601601 27 C 4.350108 4.330039 5.192461 11.495590 4.677856 28 C 5.415271 4.865936 6.543642 12.811369 5.495136 29 C 6.108805 5.333460 7.212217 13.893723 6.176447 30 C 5.870056 5.290027 6.683908 13.756059 6.118665 31 C 4.887209 4.783532 5.352562 12.532899 5.380516 32 H 2.098879 2.150925 6.372597 9.604228 1.080693 33 H 3.231962 2.147871 6.119718 12.209803 3.146984 34 H 3.242275 4.981912 1.941016 8.135441 4.357355 35 H 5.105747 6.107554 3.316847 10.932698 6.143358 36 H 6.933253 8.957672 3.347532 7.717352 8.240805 37 H 6.869042 9.080819 4.065280 5.634837 8.084320 38 H 8.032408 10.272299 5.828254 3.489512 9.083077 39 H 6.610354 8.651766 4.887931 3.492821 7.467336 40 H 5.150064 7.212239 2.524404 5.647079 6.232539 41 H 4.138909 4.397059 4.943603 10.696347 4.476584 42 H 7.045737 6.041499 8.287094 14.896908 6.985881 43 H 6.668412 5.972544 7.441552 14.663999 6.893757 44 H 3.259698 3.972808 4.039801 10.880159 4.124290 45 H 2.514064 4.193970 2.734300 9.117710 3.749481 46 H 5.639079 6.896891 3.003416 9.653146 6.632595 47 H 6.652338 7.873312 3.486032 10.573424 7.727678 48 H 6.077889 6.861692 4.185780 11.333422 6.940987 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341614 1.553613 0.000000 14 C 4.761370 2.550066 1.564047 0.000000 15 C 5.836618 3.921458 2.559726 1.535480 0.000000 16 C 5.440394 2.967247 2.521485 1.506365 2.487636 17 C 7.216807 4.772926 4.810981 3.917126 4.685227 18 C 6.660088 4.353694 4.258104 3.669367 4.360667 19 C 10.316018 8.894087 8.894573 8.911599 9.277995 20 C 7.360494 5.317559 5.263906 4.932136 5.495864 21 C 8.329534 6.337154 6.494234 6.138216 6.787958 22 C 9.198852 7.409572 7.557020 7.334867 7.903061 23 C 9.200999 7.604527 7.592225 7.529724 7.943214 24 C 8.332381 6.780422 6.574015 6.590289 6.879294 25 C 7.369230 5.594410 5.325769 5.230660 5.568319 26 C 3.217655 2.512071 1.526224 2.538047 3.004591 27 C 3.594332 3.566184 2.532645 3.629470 3.683508 28 C 4.229670 4.701071 3.806249 4.779620 4.687605 29 C 4.541629 5.062624 4.350429 5.133941 5.129463 30 C 4.243817 4.382545 3.848963 4.427858 4.662641 31 C 3.587195 3.107757 2.563085 3.125044 3.627810 32 H 3.130610 4.458647 5.201488 6.632101 7.611712 33 H 1.080520 2.857285 3.530714 4.814917 5.834562 34 H 4.346130 2.647243 1.924688 2.497937 3.087422 35 H 4.881481 2.752514 2.166807 1.092309 2.155050 36 H 8.141481 5.731036 5.869997 4.953888 5.685243 37 H 8.568804 6.484921 6.782079 6.303543 7.068041 38 H 10.027250 8.262013 8.513505 8.264658 8.883992 39 H 8.584608 7.244360 6.919397 7.065953 7.216488 40 H 6.835122 5.128100 4.622146 4.608471 4.788971 41 H 3.891066 3.804634 2.724033 3.871350 3.833946 42 H 5.365290 6.107081 5.433258 6.185850 6.097841 43 H 4.904198 5.065670 4.698160 5.102177 5.375932 44 H 2.740687 1.090560 2.189785 2.811739 4.229977 45 H 3.310523 1.090419 2.180622 2.759247 4.195792 46 H 6.011906 4.217494 2.779024 2.168638 1.091930 47 H 6.795849 4.716816 3.511151 2.172374 1.092459 48 H 5.800297 4.243003 2.824086 2.173745 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431734 0.000000 18 C 2.226536 1.365959 0.000000 19 C 7.735742 6.614343 5.703173 0.000000 20 C 3.596455 2.537618 1.474777 4.228484 0.000000 21 C 4.717135 3.035232 2.503663 3.719963 1.400012 22 C 5.973040 4.411939 3.775603 2.453694 2.420800 23 C 6.316866 5.203236 4.267424 1.435758 2.792727 24 C 5.537974 4.938936 3.764620 2.454506 2.420656 25 C 4.155213 3.756335 2.486676 3.721095 1.399571 26 C 3.866627 6.243136 5.750817 10.267305 6.753516 27 C 4.883273 7.243229 6.559735 10.510880 7.371066 28 C 6.139079 8.536754 7.913740 11.847757 8.752774 29 C 6.585613 8.990650 8.553640 12.890618 9.543849 30 C 5.873357 8.211388 7.955665 12.701709 9.082121 31 C 4.526582 6.845352 6.597948 11.457374 7.748663 32 H 6.796892 7.995126 7.091393 8.860747 7.165856 33 H 5.699499 7.612887 7.191120 11.224669 8.043334 34 H 2.465410 4.208169 3.188295 7.078589 3.782530 35 H 2.119885 4.265924 4.328669 9.791863 5.699080 36 H 3.490285 1.079727 2.208208 6.610753 2.939287 37 H 4.822939 2.753943 2.728946 4.585214 2.160674 38 H 6.860267 5.078149 4.649221 2.674189 3.403886 39 H 6.179562 5.875465 4.633412 2.675626 3.403757 40 H 3.776912 4.022154 2.685676 4.594866 2.150321 41 H 4.905751 7.147586 6.289807 9.754718 6.914248 42 H 7.651015 10.058576 9.631658 13.909832 10.615981 43 H 6.516151 8.768563 8.653573 13.591683 9.855012 44 H 3.360130 5.098147 4.953640 9.792511 6.061718 45 H 2.574942 3.925525 3.505151 8.033343 4.421339 46 H 2.772102 4.809062 4.204930 8.592256 5.105009 47 H 2.697981 4.502277 4.416631 9.466007 5.610603 48 H 3.440263 5.717206 5.413499 10.251566 6.539622 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407753 1.399455 0.000000 24 C 2.788223 2.425583 1.398891 0.000000 25 C 2.413721 2.788637 2.408002 1.386176 0.000000 26 C 8.009002 9.046898 9.005028 7.912173 6.708794 27 C 8.685085 9.589015 9.348395 8.143280 7.066482 28 C 10.068303 10.972589 10.709638 9.484628 8.431926 29 C 10.821614 11.825566 11.689733 10.520389 9.386284 30 C 10.294572 11.398808 11.425368 10.350090 9.126742 31 C 8.937476 10.065907 10.152149 9.127165 7.871678 32 H 7.919902 8.351897 8.078675 7.332998 6.846473 33 H 9.042469 9.998621 10.057670 9.169738 8.123705 34 H 5.100241 5.985588 5.825349 4.715966 3.535694 35 H 6.793254 8.061655 8.386860 7.535388 6.162816 36 H 2.942327 4.261392 5.271757 5.279943 4.280074 37 H 1.084506 2.133697 3.385927 3.872477 3.401242 38 H 2.147358 1.083903 2.156627 3.407110 3.872511 39 H 3.872201 3.407245 2.156106 1.083987 2.147861 40 H 3.394864 3.872192 3.391296 2.142980 1.083571 41 H 8.247048 9.036078 8.663468 7.405657 6.430628 42 H 11.899768 12.892661 12.729007 11.540125 10.427814 43 H 11.020207 12.176605 12.286734 11.257997 10.001970 44 H 6.998854 8.151641 8.473049 7.720450 6.495837 45 H 5.339613 6.428706 6.726364 6.025524 4.851309 46 H 6.463908 7.450561 7.320774 6.160326 4.929104 47 H 6.816406 7.973034 8.115240 7.141784 5.825963 48 H 7.845159 8.947212 8.939576 7.825830 6.543683 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405890 1.385428 0.000000 29 C 2.824639 2.428640 1.385083 0.000000 30 C 2.442793 2.786065 2.381294 1.390391 0.000000 31 C 1.394802 2.379039 2.720967 2.393794 1.384207 32 H 5.574463 5.511247 6.296666 7.067103 7.117555 33 H 3.037266 3.513663 3.888680 3.882962 3.446414 34 H 3.197255 3.608352 4.992934 5.876649 5.635561 35 H 2.756854 4.038651 4.997294 5.053587 4.097521 36 H 7.296576 8.318266 9.606662 10.029970 9.206096 37 H 8.305534 9.122124 10.490650 11.129330 10.478017 38 H 10.018028 10.604840 11.989173 12.811902 12.339436 39 H 8.140750 8.187768 9.476535 10.605317 10.576436 40 H 5.904405 6.147485 7.491429 8.494926 8.326434 41 H 2.145592 1.081629 2.146354 3.402946 3.867590 42 H 3.907607 3.404261 2.147053 1.083164 2.162603 43 H 3.409818 3.868993 3.377982 2.162603 1.083430 44 H 2.747667 3.986196 4.920794 4.979218 4.051829 45 H 3.461133 4.469719 5.690321 6.120140 5.428709 46 H 3.332287 3.678963 4.773030 5.479186 5.251419 47 H 4.011565 4.744216 5.669443 5.993675 5.429980 48 H 2.669607 3.206165 3.958891 4.274829 3.880744 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988571 4.161526 0.000000 34 H 4.435723 4.992877 4.912441 0.000000 35 H 2.821876 7.126020 4.730058 3.499270 0.000000 36 H 7.842570 8.806629 8.543642 5.247813 5.211125 37 H 9.099128 8.376439 9.216770 5.630243 6.805328 38 H 10.992093 9.096645 10.832022 7.006080 8.928838 39 H 9.429538 7.383271 9.446909 5.001346 8.073471 40 H 7.129082 6.497264 7.548081 2.760875 5.623640 41 H 3.366822 5.165616 4.088679 3.167169 4.521410 42 H 3.386799 7.828425 4.645129 6.929812 6.061191 43 H 2.135329 7.911464 3.972904 6.557266 4.569979 44 H 2.816117 5.159336 2.707699 3.629739 2.568581 45 H 4.111717 4.597325 3.801669 2.534828 3.068097 46 H 4.260569 7.379368 6.166192 2.658008 3.061188 47 H 4.436036 8.580381 6.760085 3.902131 2.514673 48 H 3.080669 7.836384 5.637153 3.751727 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336794 0.000000 38 H 4.727228 2.458533 0.000000 39 H 6.290462 4.956415 4.301622 0.000000 40 H 4.745952 4.297055 4.956073 2.473181 0.000000 41 H 8.223307 8.795694 10.074193 7.347599 5.466948 42 H 11.093971 12.212431 13.883435 11.584473 9.516833 43 H 9.714002 11.119742 13.085343 11.536921 9.243400 44 H 5.988488 7.000949 8.948096 8.245412 6.077174 45 H 4.831323 5.443154 7.240907 6.601062 4.560039 46 H 5.820152 6.901724 8.478025 6.381357 4.040852 47 H 5.394454 7.007839 8.907681 7.552520 5.154313 48 H 6.715099 8.126643 9.938114 8.087261 5.700839 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950596 2.519665 0.000000 44 H 4.468506 5.975963 4.531989 0.000000 45 H 4.538868 7.175200 6.084300 1.772643 0.000000 46 H 3.518195 6.439657 6.086174 4.761955 4.406875 47 H 4.912661 6.913831 6.010948 4.912819 4.850426 48 H 3.563407 5.176623 4.579622 4.426490 4.754062 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774111 1.771558 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322660 0.0729775 0.0655153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5468661242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5044130875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000002 0.000006 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3108 1486. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000001088 -0.000000210 -0.000000993 2 9 0.000000181 0.000003027 0.000001847 3 9 -0.000000753 0.000000911 -0.000000171 4 8 -0.000001999 -0.000000810 0.000004396 5 7 -0.000008303 -0.000013036 0.000001346 6 7 0.000010935 0.000013001 -0.000008087 7 7 0.000004452 -0.000012638 0.000003361 8 7 -0.000003309 -0.000000966 -0.000007449 9 7 0.000001567 -0.000005184 0.000002528 10 6 0.000008627 0.000001115 0.000010473 11 6 -0.000002968 0.000004703 0.000000370 12 6 0.000002607 -0.000002925 -0.000002369 13 6 -0.000006324 0.000002642 0.000001367 14 6 0.000000754 0.000000264 -0.000001761 15 6 -0.000000262 0.000001440 0.000000035 16 6 0.000007526 0.000009067 -0.000001133 17 6 0.000003345 -0.000000265 0.000002944 18 6 0.000004746 -0.000002082 0.000009787 19 6 -0.000000150 0.000000663 -0.000008910 20 6 0.000000067 0.000000278 0.000002374 21 6 -0.000000122 0.000001493 -0.000011788 22 6 -0.000002835 -0.000000480 -0.000001151 23 6 0.000004570 -0.000003808 0.000001158 24 6 -0.000000671 -0.000000980 -0.000001514 25 6 -0.000006619 0.000000711 0.000003868 26 6 0.000000387 0.000002039 0.000000274 27 6 -0.000003853 0.000001750 0.000003951 28 6 -0.000000938 0.000000238 -0.000005510 29 6 -0.000001028 0.000000277 0.000000703 30 6 0.000000042 0.000000981 0.000000862 31 6 0.000002637 -0.000005993 0.000000878 32 1 0.000001316 -0.000002708 -0.000000870 33 1 -0.000002357 0.000001418 -0.000001077 34 1 -0.000002218 0.000002360 -0.000003766 35 1 0.000002245 0.000000218 0.000000335 36 1 -0.000000639 -0.000000787 0.000000572 37 1 -0.000001249 -0.000001156 0.000000080 38 1 -0.000000752 -0.000000995 0.000000795 39 1 -0.000001274 -0.000003036 -0.000001722 40 1 -0.000000156 -0.000001194 -0.000001342 41 1 0.000000231 -0.000000545 -0.000000289 42 1 0.000000560 0.000001668 0.000000702 43 1 0.000000505 0.000003758 0.000001245 44 1 -0.000004123 -0.000000991 0.000000891 45 1 0.000002263 0.000003175 0.000000583 46 1 -0.000002374 0.000002013 0.000000183 47 1 -0.000002811 0.000000088 0.000000666 48 1 -0.000000386 0.000001490 0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013036 RMS 0.000003823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011613 RMS 0.000002468 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= 3.12D-09 DEPred=-4.29D-10 R=-7.27D+00 Trust test=-7.27D+00 RLast= 5.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00190 0.00218 0.00385 0.00430 0.00490 Eigenvalues --- 0.00710 0.00724 0.00763 0.01059 0.01238 Eigenvalues --- 0.01323 0.01603 0.01674 0.01746 0.01778 Eigenvalues --- 0.01861 0.01910 0.01997 0.02054 0.02084 Eigenvalues --- 0.02139 0.02196 0.02216 0.02245 0.02292 Eigenvalues --- 0.02371 0.02452 0.02524 0.02613 0.02793 Eigenvalues --- 0.02910 0.03087 0.03550 0.04174 0.04338 Eigenvalues --- 0.04545 0.04785 0.04854 0.04896 0.05085 Eigenvalues --- 0.05380 0.05508 0.05801 0.06073 0.06495 Eigenvalues --- 0.07460 0.07826 0.07939 0.08399 0.09815 Eigenvalues --- 0.11254 0.12580 0.12975 0.13778 0.13969 Eigenvalues --- 0.14094 0.14450 0.14580 0.14744 0.15277 Eigenvalues --- 0.15543 0.15683 0.15755 0.15971 0.16085 Eigenvalues --- 0.16984 0.17387 0.18240 0.19247 0.19689 Eigenvalues --- 0.20208 0.20951 0.21277 0.21575 0.22045 Eigenvalues --- 0.22311 0.22349 0.22811 0.22924 0.23208 Eigenvalues --- 0.23759 0.24679 0.24840 0.25981 0.26480 Eigenvalues --- 0.27175 0.27487 0.27771 0.28134 0.29571 Eigenvalues --- 0.29712 0.30955 0.32033 0.33450 0.33599 Eigenvalues --- 0.33993 0.34336 0.34506 0.34663 0.34949 Eigenvalues --- 0.35057 0.35197 0.35426 0.35490 0.35695 Eigenvalues --- 0.35793 0.35999 0.36059 0.36251 0.36783 Eigenvalues --- 0.36951 0.37139 0.37523 0.38591 0.39331 Eigenvalues --- 0.40426 0.41659 0.42176 0.43484 0.44634 Eigenvalues --- 0.44950 0.45712 0.45891 0.47124 0.47607 Eigenvalues --- 0.48029 0.48805 0.48966 0.49411 0.49844 Eigenvalues --- 0.50888 0.51890 0.53211 0.54475 0.58104 Eigenvalues --- 0.61390 0.62839 1.25995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-2.86085797D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02658 0.13047 0.00833 0.02170 0.81292 Iteration 1 RMS(Cart)= 0.00007550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83957 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00001 0.00001 0.00000 0.00001 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49428 -0.00001 -0.00001 0.00000 -0.00001 2.49427 R11 2.56901 0.00000 -0.00001 0.00000 0.00000 2.56901 R12 2.49542 0.00001 0.00001 0.00000 0.00001 2.49542 R13 2.46133 0.00000 -0.00001 0.00000 -0.00001 2.46133 R14 2.60699 0.00000 0.00001 0.00000 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93590 0.00000 -0.00001 0.00000 -0.00001 2.93589 R19 2.06086 0.00000 0.00001 0.00000 0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95562 -0.00001 -0.00002 0.00000 -0.00002 2.95560 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84662 -0.00001 -0.00001 0.00000 -0.00001 2.84661 R25 2.06416 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00001 0.00000 0.00001 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78692 -0.00001 -0.00002 0.00000 -0.00002 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64564 -0.00001 -0.00002 0.00000 -0.00002 2.64562 R34 2.64481 -0.00001 -0.00001 0.00000 -0.00001 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00001 0.00001 0.00000 0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63578 R45 2.61808 0.00000 0.00001 0.00000 0.00001 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 0.00000 -0.00002 0.00000 -0.00001 1.86317 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.11050 0.00001 0.00002 0.00000 0.00002 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78758 0.00001 0.00003 0.00000 0.00003 1.78761 A7 1.78545 0.00001 0.00002 0.00000 0.00002 1.78547 A8 1.95825 0.00000 0.00001 0.00000 0.00001 1.95825 A9 2.00983 -0.00001 -0.00002 0.00000 -0.00002 2.00981 A10 2.12247 0.00000 0.00001 0.00000 0.00001 2.12248 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90272 0.00000 0.00004 0.00000 0.00003 1.90275 A17 1.85842 0.00000 -0.00003 0.00000 -0.00002 1.85839 A18 1.93029 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91784 0.00000 0.00002 0.00000 0.00002 1.91786 A20 1.89780 0.00000 -0.00001 0.00000 -0.00001 1.89778 A21 1.91470 0.00000 -0.00002 0.00000 -0.00002 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90765 0.00000 0.00002 0.00000 0.00002 1.90767 A26 1.92728 0.00000 0.00000 0.00000 -0.00001 1.92727 A27 1.94334 0.00000 0.00001 0.00000 0.00001 1.94335 A28 1.92685 -0.00001 -0.00002 0.00000 -0.00002 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91511 0.00000 -0.00002 0.00000 -0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88966 0.00000 0.00002 0.00000 0.00002 1.88968 A33 1.92180 0.00000 -0.00001 0.00000 -0.00001 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89129 0.00000 0.00001 0.00000 0.00001 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14460 0.00000 0.00001 0.00000 0.00001 2.14461 A41 2.15394 0.00000 -0.00001 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08168 0.00000 0.00001 0.00000 0.00001 2.08169 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20851 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09041 0.00000 0.00000 0.00000 0.00001 2.09042 A50 2.07908 0.00000 0.00001 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 -0.00001 0.00000 -0.00001 2.10001 A56 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 A57 2.09194 0.00000 0.00002 0.00000 0.00002 2.09196 A58 2.09377 0.00000 -0.00001 0.00000 -0.00001 2.09376 A59 2.09746 0.00000 -0.00001 0.00000 -0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 -0.00001 0.00000 -0.00001 2.09237 A66 2.09866 0.00000 0.00001 0.00000 0.00001 2.09867 A67 2.13997 0.00000 -0.00001 0.00000 0.00000 2.13997 A68 2.04410 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 -0.00001 2.10128 A77 2.11926 0.00000 0.00001 0.00000 0.00001 2.11927 A78 2.08138 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-0.00001 0.00000 -0.00001 3.13901 D87 -3.11524 0.00000 -0.00003 0.00000 -0.00003 -3.11526 D88 0.01650 0.00000 -0.00003 0.00000 -0.00002 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00111 0.00000 -0.00002 0.00000 -0.00002 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13066 0.00000 -0.00002 0.00000 -0.00002 -3.13068 D93 3.14068 0.00000 0.00001 0.00000 0.00001 3.14069 D94 0.00182 0.00000 0.00003 0.00000 0.00003 0.00184 D95 -0.00471 0.00000 0.00003 0.00000 0.00003 -0.00468 D96 3.13961 0.00000 0.00005 0.00000 0.00004 3.13965 D97 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D98 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13576 D99 3.13881 0.00000 -0.00003 0.00000 -0.00003 3.13879 D100 0.00310 0.00000 -0.00002 0.00000 -0.00002 0.00308 D101 -3.10865 0.00000 0.00000 -0.00001 -0.00001 -3.10866 D102 0.02608 0.00000 -0.00001 -0.00001 -0.00002 0.02607 D103 0.00133 0.00000 0.00001 0.00000 0.00001 0.00134 D104 3.13606 0.00000 0.00001 0.00000 0.00000 3.13606 D105 -0.02362 0.00000 0.00003 0.00001 0.00004 -0.02358 D106 3.10732 0.00000 -0.00003 0.00001 -0.00002 3.10730 D107 -3.13279 0.00000 0.00002 0.00000 0.00002 -3.13277 D108 -0.00184 0.00000 -0.00005 0.00001 -0.00004 -0.00188 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13981 D110 0.00007 0.00000 0.00002 0.00000 0.00002 0.00009 D111 0.00514 0.00000 -0.00001 0.00000 -0.00001 0.00513 D112 -3.13461 0.00000 0.00003 0.00000 0.00003 -3.13458 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14076 D114 -0.00010 0.00000 -0.00002 0.00000 -0.00002 -0.00012 D115 -0.00103 0.00000 -0.00002 0.00000 -0.00002 -0.00105 D116 3.13964 0.00000 -0.00006 0.00000 -0.00005 3.13959 D117 0.00055 0.00000 -0.00001 0.00000 -0.00001 0.00054 D118 3.14127 0.00000 -0.00005 0.00000 -0.00005 3.14122 D119 -3.14012 0.00000 0.00002 0.00000 0.00002 -3.14010 D120 0.00060 0.00000 -0.00001 0.00000 -0.00002 0.00059 D121 3.13204 0.00000 -0.00001 0.00000 -0.00001 3.13203 D122 0.00091 0.00000 0.00005 0.00000 0.00005 0.00095 D123 -0.00870 0.00000 0.00002 0.00000 0.00002 -0.00867 D124 -3.13983 0.00000 0.00008 0.00000 0.00008 -3.13975 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.628135D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991749 7.925987 6.672895 2 9 0 -2.016720 10.808388 2.836420 3 9 0 2.401838 9.484237 -0.008822 4 8 0 1.073554 8.395182 4.459984 5 7 0 1.118805 11.162748 5.088435 6 7 0 2.141161 10.899725 5.933368 7 7 0 2.716598 12.529679 4.474675 8 7 0 -0.509357 7.358212 6.484861 9 7 0 3.786653 4.284794 11.984559 10 6 0 3.070471 11.743931 5.526104 11 6 0 1.482686 12.129640 4.227281 12 6 0 -0.105858 10.394602 5.141459 13 6 0 -0.065412 9.168570 4.188097 14 6 0 -1.363900 8.315552 4.368364 15 6 0 -1.368312 7.099405 3.430995 16 6 0 -1.496635 7.856823 5.797023 17 6 0 -2.208039 7.236957 8.038237 18 6 0 -0.889385 7.009071 7.764270 19 6 0 2.996903 4.748012 11.272888 20 6 0 0.111144 6.432779 8.681744 21 6 0 -0.107174 6.404000 10.064318 22 6 0 0.833352 5.849569 10.917481 23 6 0 2.017867 5.320581 10.392518 24 6 0 2.251809 5.352540 9.013697 25 6 0 1.302043 5.905778 8.169095 26 6 0 0.056828 9.654383 2.746433 27 6 0 1.182323 9.332432 1.990233 28 6 0 1.304651 9.809471 0.695284 29 6 0 0.340826 10.608734 0.103109 30 6 0 -0.787651 10.936422 0.846311 31 6 0 -0.908118 10.458263 2.139710 32 1 0 4.035997 11.799308 6.008379 33 1 0 0.825678 12.505603 3.456225 34 1 0 0.919319 7.960262 5.317113 35 1 0 -2.220482 8.950658 4.131638 36 1 0 -2.756233 7.023454 8.943616 37 1 0 -1.010085 6.833046 10.484827 38 1 0 0.659194 5.832628 11.987169 39 1 0 3.171033 4.943661 8.610120 40 1 0 1.477380 5.927387 7.100021 41 1 0 1.958718 8.715604 2.422275 42 1 0 0.471842 10.964735 -0.911456 43 1 0 -1.573594 11.558366 0.434847 44 1 0 -0.944841 11.045780 4.893655 45 1 0 -0.215921 10.058806 6.173030 46 1 0 -0.485717 6.482550 3.612160 47 1 0 -2.261918 6.493595 3.598135 48 1 0 -1.360936 7.421098 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896678 0.000000 3 F 8.727214 5.419634 0.000000 4 O 4.652290 4.243739 4.787547 0.000000 5 N 5.466607 3.876682 5.517753 2.838383 0.000000 6 N 5.978025 5.185306 6.114015 3.095704 1.352148 7 N 7.655807 5.296322 5.429138 4.449031 2.190467 8 N 2.553427 5.242802 7.427178 2.771469 4.367541 9 N 9.349801 12.646140 13.145079 8.993076 10.098524 10 C 7.255504 5.830022 6.015704 4.042080 2.082865 11 C 6.608502 3.990744 5.078146 3.764003 1.344945 12 C 4.094841 3.022551 5.800233 2.419319 1.446603 13 C 4.035057 2.885071 4.878637 1.403316 2.487916 14 C 2.848248 2.997875 5.891211 2.440475 3.845628 15 C 3.718696 3.811890 5.633276 2.949672 5.044166 16 C 1.734157 4.212766 7.180140 2.946757 4.274549 17 C 1.718464 6.312734 9.542347 4.991416 5.931362 18 C 2.540033 6.323717 8.796565 4.085675 5.333475 19 C 8.192887 11.534234 12.250017 7.963465 9.106237 20 C 3.986614 7.605365 9.491292 4.754000 6.024936 21 C 4.705206 8.676837 10.828257 6.063620 6.993434 22 C 6.079425 9.900320 11.621319 6.945294 7.892347 23 C 6.761656 10.172931 11.210324 6.748323 7.941821 24 C 6.292605 9.281453 9.924681 5.601987 7.102809 25 C 4.975591 7.967885 8.994067 4.472901 6.095882 26 C 5.262915 2.374748 3.622079 2.357027 2.981263 27 C 6.428708 3.623307 2.346590 2.643849 3.599020 28 C 7.598579 4.076004 1.343637 4.028224 4.600617 29 C 7.839979 3.615090 2.350488 4.941565 5.075988 30 C 6.918805 2.342550 3.607344 4.793811 4.656331 31 C 5.594971 1.355356 4.064570 3.683341 3.646875 32 H 8.051919 6.904971 6.651070 4.770919 3.124342 33 H 6.774407 3.368074 4.859988 4.238459 2.133845 34 H 4.139537 4.783929 5.734627 0.973454 3.216831 35 H 2.846541 2.273822 6.228479 3.356641 4.118208 36 H 2.454833 7.222911 10.621078 6.054078 6.856537 37 H 4.433095 8.678408 11.348423 6.563577 7.238752 38 H 6.778867 10.754297 12.659971 7.962216 8.730060 39 H 7.115264 9.728485 9.772137 5.791031 7.435788 40 H 4.914259 7.362825 8.002591 3.636328 5.619969 41 H 6.572548 4.511692 2.587931 2.244648 3.715154 42 H 8.874279 4.501551 2.594514 5.984733 6.037918 43 H 7.356534 2.554679 4.505875 5.763233 5.390864 44 H 4.133840 2.331844 6.137831 3.359711 2.076116 45 H 3.536100 3.864934 6.737810 2.713838 2.043656 46 H 4.210915 4.653882 5.519023 2.609271 5.163151 47 H 3.469662 4.388368 6.610953 3.934996 5.954098 48 H 4.613222 3.479311 4.914859 3.342469 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457769 6.418077 0.000000 9 N 9.114925 11.203638 7.625501 0.000000 10 C 1.319911 1.359460 5.741857 9.892586 0.000000 11 C 2.203863 1.320521 5.641935 11.270547 2.087290 12 C 2.435439 3.601307 3.344728 9.965411 3.472421 13 C 3.303306 4.372501 2.957974 9.973690 4.272764 14 C 4.627380 5.866911 2.475138 10.039006 5.723443 15 C 5.746364 6.874855 3.182904 10.375892 6.757507 16 C 4.744618 6.429271 1.302479 8.885838 6.003454 17 C 6.063158 8.060020 2.305038 7.760480 7.381483 18 C 5.260570 7.368966 1.379568 6.862787 6.565725 19 C 8.190625 10.336760 6.483225 1.159634 9.053939 20 C 5.623891 7.852389 2.463279 5.388115 6.850110 21 C 6.506251 8.760236 3.726229 4.831174 7.694652 22 C 7.214973 9.469965 4.871036 3.508442 8.295490 23 C 7.143254 9.353084 5.080215 2.595390 8.127077 24 C 6.346017 8.504709 4.247560 3.510249 7.326895 25 C 5.535531 7.715294 2.868341 4.833078 6.648065 26 C 4.006479 4.281183 4.423665 11.317555 4.601611 27 C 4.350182 4.329993 5.192399 11.495552 4.677907 28 C 5.415342 4.865894 6.543585 12.811328 5.495187 29 C 6.108829 5.333377 7.212174 13.893695 6.176448 30 C 5.870046 5.289920 6.683883 13.756052 6.118631 31 C 4.887211 4.783450 5.352538 12.532902 5.380500 32 H 2.098876 2.150930 6.372646 9.604417 1.080692 33 H 3.231962 2.147883 6.119689 12.209895 3.147006 34 H 3.242393 4.981916 1.940932 8.135447 4.357440 35 H 5.105783 6.107522 3.316850 10.932718 6.143378 36 H 6.933364 8.957780 3.347535 7.717315 8.240920 37 H 6.869062 9.080843 4.065249 5.634845 8.084346 38 H 8.032447 10.272340 5.828234 3.489526 9.083122 39 H 6.610623 8.651941 4.887950 3.492840 7.467592 40 H 5.150323 7.212376 2.524441 5.647085 6.232763 41 H 4.139014 4.397033 4.943533 10.696293 4.476663 42 H 7.045741 6.041389 8.287054 14.896871 6.985857 43 H 6.668354 5.972387 7.441543 14.664001 6.893670 44 H 3.259715 3.972863 4.039770 10.880205 4.124335 45 H 2.514044 4.193959 2.734328 9.117767 3.749471 46 H 5.639143 6.896849 3.003291 9.652996 6.632630 47 H 6.652399 7.873263 3.486004 10.573369 7.727708 48 H 6.077909 6.861598 4.185706 11.333303 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341568 1.553606 0.000000 14 C 4.761326 2.550058 1.564036 0.000000 15 C 5.836568 3.921454 2.559726 1.535478 0.000000 16 C 5.440350 2.967212 2.521453 1.506360 2.487617 17 C 7.216868 4.772966 4.810983 3.917130 4.685161 18 C 6.660123 4.353720 4.258096 3.669365 4.360597 19 C 10.316098 8.894129 8.894570 8.911588 9.277900 20 C 7.360543 5.317589 5.263895 4.932124 5.495775 21 C 8.329562 6.337148 6.494195 6.138183 6.787859 22 C 9.198897 7.409580 7.556994 7.334843 7.902966 23 C 9.201079 7.604572 7.592228 7.529717 7.943124 24 C 8.332492 6.780502 6.574041 6.590289 6.879198 25 C 7.369328 5.594489 5.325795 5.230662 5.568225 26 C 3.217588 2.512079 1.526221 2.538030 3.004590 27 C 3.594297 3.566208 2.532646 3.629436 3.683469 28 C 4.229643 4.701105 3.806254 4.779590 4.687569 29 C 4.541562 5.062642 4.350428 5.133923 5.129460 30 C 4.243719 4.382546 3.848956 4.427853 4.662667 31 C 3.587115 3.107760 2.563074 3.125035 3.627827 32 H 3.130627 4.458667 5.201515 6.632126 7.611737 33 H 1.080525 2.857288 3.530646 4.814850 5.834484 34 H 4.346128 2.647236 1.924677 2.497888 3.087356 35 H 4.881446 2.752516 2.166794 1.092305 2.155048 36 H 8.141584 5.731101 5.870009 4.953892 5.685163 37 H 8.568821 6.484897 6.782027 6.303501 7.067942 38 H 10.027281 8.262001 8.513466 8.264625 8.883896 39 H 8.584759 7.244473 6.919445 7.065958 7.216385 40 H 6.835247 5.128218 4.622205 4.608487 4.788876 41 H 3.891053 3.804665 2.724042 3.871317 3.833894 42 H 5.365204 6.107092 5.433257 6.185840 6.097854 43 H 4.904055 5.065649 4.698151 5.102193 5.376001 44 H 2.740747 1.090565 2.189777 2.811705 4.229962 45 H 3.310522 1.090418 2.180626 2.759278 4.195809 46 H 6.011872 4.217488 2.779040 2.168628 1.091927 47 H 6.795799 4.716811 3.511152 2.172376 1.092462 48 H 5.800218 4.242995 2.824065 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735740 6.614320 5.703158 0.000000 20 C 3.596452 2.537601 1.474764 4.228483 0.000000 21 C 4.717107 3.035203 2.503634 3.719977 1.400001 22 C 5.973022 4.411910 3.775580 2.453710 2.420793 23 C 6.316868 5.203213 4.267411 1.435756 2.792727 24 C 5.537983 4.938906 3.764606 2.454498 2.420651 25 C 4.155225 3.756306 2.486663 3.721089 1.399564 26 C 3.866597 6.243137 5.750799 10.267275 6.753488 27 C 4.883225 7.243198 6.559686 10.510818 7.371006 28 C 6.139038 8.536731 7.913697 11.847691 8.752717 29 C 6.585585 8.990653 8.553618 12.890568 9.543811 30 C 5.873342 8.211416 7.955665 12.701684 9.082106 31 C 4.526564 6.845379 6.597951 11.457360 7.748653 32 H 6.796902 7.995208 7.091468 8.860900 7.165960 33 H 5.699441 7.612943 7.191144 11.224734 8.043370 34 H 2.465329 4.208094 3.188221 7.078571 3.782472 35 H 2.119891 4.265963 4.328695 9.791874 5.699093 36 H 3.490292 1.079728 2.208209 6.610727 2.939273 37 H 4.822899 2.753914 2.728916 4.585233 2.160666 38 H 6.860238 5.078113 4.649192 2.674223 3.403877 39 H 6.179575 5.875430 4.633397 2.675618 3.403751 40 H 3.776941 4.022130 2.685673 4.594855 2.150318 41 H 4.905700 7.147537 6.289742 9.754638 6.914172 42 H 7.650994 10.058583 9.631637 13.909774 10.615941 43 H 6.516155 8.768616 8.653593 13.591670 9.855014 44 H 3.360059 5.098155 4.953637 9.792540 6.061724 45 H 2.574945 3.925603 3.505208 8.033388 4.421390 46 H 2.772040 4.808917 4.204782 8.592090 5.104841 47 H 2.697992 4.502221 4.416588 9.465944 5.610544 48 H 3.440248 5.717162 5.413431 10.251437 6.539521 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008953 9.046857 9.005006 7.912167 6.708790 27 C 8.685008 9.588945 9.348341 8.143242 7.066443 28 C 10.068231 10.972523 10.709583 9.484584 8.431884 29 C 10.821560 11.825517 11.689695 10.520361 9.386258 30 C 10.294540 11.398781 11.425353 10.350085 9.126739 31 C 8.937448 10.065885 10.152143 9.127171 7.871684 32 H 7.919965 8.351983 8.078826 7.333218 6.846670 33 H 9.042492 9.998660 10.057734 9.169823 8.123777 34 H 5.100157 5.985528 5.825330 4.715981 3.535701 35 H 6.793249 8.061657 8.386876 7.535406 6.162835 36 H 2.942314 4.261369 5.271729 5.279900 4.280034 37 H 1.084508 2.133700 3.385937 3.872476 3.401232 38 H 2.147357 1.083905 2.156640 3.407117 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246954 9.035991 8.663397 7.405602 6.430574 42 H 11.899713 12.892609 12.728963 11.540090 10.427784 43 H 11.020190 12.176591 12.286732 11.258004 10.001981 44 H 6.998825 8.151629 8.473077 7.720511 6.495892 45 H 5.339621 6.428722 6.726415 6.025613 4.851405 46 H 6.463730 7.450390 7.320612 6.160160 4.928935 47 H 6.816339 7.972973 8.115182 7.141712 5.825893 48 H 7.845054 8.947102 8.939459 7.825700 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442792 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574475 5.511299 6.296719 7.067104 7.117520 33 H 3.037168 3.513593 3.888616 3.882857 3.446274 34 H 3.197238 3.608344 4.992931 5.876639 5.635543 35 H 2.756839 4.038619 4.997264 5.053568 4.097516 36 H 7.296587 8.318241 9.606647 10.029983 9.206139 37 H 8.305479 9.122045 10.490580 11.129278 10.477985 38 H 10.017977 10.604764 11.989102 12.811847 12.339401 39 H 8.140762 8.187746 9.476504 10.605298 10.576441 40 H 5.904421 6.147465 7.491400 8.494912 8.326445 41 H 2.145593 1.081631 2.146357 3.402947 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162606 43 H 3.409818 3.868990 3.377981 2.162603 1.083431 44 H 2.747706 3.986258 4.920874 4.979285 4.051872 45 H 3.461144 4.469731 5.690343 6.120157 5.428722 46 H 3.332321 3.678972 4.773048 5.479234 5.251483 47 H 4.011554 4.744170 5.669391 5.993650 5.429983 48 H 2.669584 3.206077 3.958812 4.274809 3.880778 31 32 33 34 35 31 C 0.000000 32 H 6.419445 0.000000 33 H 2.988454 4.161549 0.000000 34 H 4.435699 4.992976 4.912412 0.000000 35 H 2.821869 7.126043 4.730000 3.499226 0.000000 36 H 7.842613 8.806747 8.543740 5.247744 5.211169 37 H 9.099097 8.376472 9.216787 5.630141 6.805318 38 H 10.992062 9.096703 10.832051 7.006008 8.928831 39 H 9.429556 7.383571 9.447026 5.001399 8.073491 40 H 7.129104 6.497512 7.548171 2.760937 5.623668 41 H 3.366817 5.165700 4.088633 3.167172 4.521380 42 H 3.386801 7.828398 4.645009 6.929802 6.061180 43 H 2.135332 7.911373 3.972718 6.557247 4.569996 44 H 2.816157 5.159376 2.707772 3.629715 2.568553 45 H 4.111736 4.597310 3.801680 2.534808 3.068149 46 H 4.260614 7.379409 6.166136 2.657936 3.061181 47 H 4.436031 8.580420 6.760002 3.902085 2.514658 48 H 3.080691 7.836370 5.637049 3.751635 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336796 0.000000 38 H 4.727200 2.458529 0.000000 39 H 6.290408 4.956415 4.301634 0.000000 40 H 4.745912 4.297047 4.956070 2.473172 0.000000 41 H 8.223261 8.795599 10.074101 7.347564 5.466914 42 H 11.093989 12.212379 13.883377 11.584445 9.516813 43 H 9.714073 11.119725 13.085319 11.536936 9.243425 44 H 5.988524 7.000898 8.948062 8.245507 6.077265 45 H 4.831428 5.443144 7.240899 6.601179 4.560175 46 H 5.819987 6.901547 8.477853 6.381191 4.040684 47 H 5.394374 7.007770 8.907619 7.552434 5.154236 48 H 6.715046 8.126549 9.938006 8.087115 5.700709 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468568 5.976025 4.532003 0.000000 45 H 4.538877 7.175212 6.084300 1.772637 0.000000 46 H 3.518184 6.439721 6.086272 4.761942 4.406864 47 H 4.912611 6.913823 6.010997 4.912785 4.850456 48 H 3.563296 5.176624 4.579718 4.426497 4.754075 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729772 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5497936104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5073404173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000043 0.000005 -0.000001 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000225 0.000001454 0.000000445 2 9 0.000000166 0.000001501 0.000001139 3 9 -0.000000932 0.000000184 -0.000000373 4 8 -0.000000150 -0.000000090 0.000000092 5 7 0.000001013 -0.000000957 0.000000599 6 7 0.000000958 -0.000000915 0.000000573 7 7 0.000001330 -0.000000732 0.000000524 8 7 -0.000000432 0.000000074 0.000000424 9 7 -0.000000378 -0.000002504 -0.000001913 10 6 0.000001234 -0.000000899 -0.000000769 11 6 0.000001635 -0.000000070 0.000000668 12 6 0.000000490 0.000000615 0.000000350 13 6 -0.000000167 0.000000109 -0.000000184 14 6 0.000000162 0.000001089 0.000000409 15 6 -0.000001411 0.000000978 0.000000127 16 6 -0.000000423 0.000000286 0.000000803 17 6 0.000000350 0.000000345 0.000000243 18 6 0.000000131 0.000000482 -0.000000012 19 6 -0.000000375 -0.000002510 -0.000001302 20 6 0.000000011 -0.000000595 -0.000000269 21 6 0.000000339 -0.000000668 -0.000000457 22 6 -0.000000175 -0.000001249 -0.000000697 23 6 0.000000451 -0.000001870 -0.000001111 24 6 -0.000000473 -0.000001313 -0.000001079 25 6 -0.000000683 -0.000001089 -0.000000680 26 6 0.000000166 0.000000625 -0.000000385 27 6 -0.000000531 0.000000317 -0.000000122 28 6 -0.000000743 0.000000548 0.000000297 29 6 -0.000000035 0.000001095 0.000000177 30 6 -0.000000155 0.000001576 0.000000888 31 6 -0.000000037 0.000001221 0.000000499 32 1 0.000001442 -0.000001862 -0.000000390 33 1 0.000001298 0.000000222 0.000000481 34 1 -0.000000290 -0.000000178 0.000000005 35 1 -0.000000231 0.000001523 0.000000677 36 1 0.000000198 0.000000555 0.000000412 37 1 0.000000632 -0.000000520 -0.000000138 38 1 0.000000573 -0.000001475 -0.000000624 39 1 -0.000000879 -0.000001812 -0.000001293 40 1 -0.000000786 -0.000000878 -0.000000777 41 1 -0.000000931 0.000000041 -0.000000498 42 1 -0.000000456 0.000001224 0.000000486 43 1 -0.000000036 0.000001832 0.000001070 44 1 0.000000936 0.000000427 0.000000970 45 1 0.000000957 0.000000262 0.000000561 46 1 -0.000001183 0.000000709 -0.000000203 47 1 -0.000001180 0.000001582 0.000000191 48 1 -0.000001173 0.000001311 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000878 RMS 0.000000154 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= -3.56D-09 DEPred=-3.63D-09 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00316 0.00383 0.00548 0.00625 Eigenvalues --- 0.00775 0.00862 0.00932 0.01330 0.01387 Eigenvalues --- 0.01520 0.01599 0.01675 0.01739 0.01818 Eigenvalues --- 0.01902 0.01973 0.02008 0.02036 0.02094 Eigenvalues --- 0.02142 0.02224 0.02232 0.02264 0.02280 Eigenvalues --- 0.02366 0.02378 0.02601 0.02637 0.02848 Eigenvalues --- 0.03059 0.03230 0.03799 0.04237 0.04333 Eigenvalues --- 0.04587 0.04748 0.05044 0.05208 0.05276 Eigenvalues --- 0.05419 0.05588 0.05880 0.06344 0.06715 Eigenvalues --- 0.07857 0.08212 0.08629 0.09051 0.10231 Eigenvalues --- 0.11206 0.12994 0.13526 0.13574 0.13859 Eigenvalues --- 0.14076 0.14266 0.14486 0.14835 0.15069 Eigenvalues --- 0.15519 0.15707 0.15758 0.15907 0.16054 Eigenvalues --- 0.16630 0.17362 0.17887 0.19164 0.19666 Eigenvalues --- 0.20145 0.21208 0.21293 0.21702 0.21756 Eigenvalues --- 0.22179 0.22384 0.22799 0.23387 0.23839 Eigenvalues --- 0.24337 0.24592 0.24903 0.25929 0.26810 Eigenvalues --- 0.27441 0.27657 0.28086 0.29324 0.29639 Eigenvalues --- 0.30818 0.31172 0.32152 0.32832 0.33468 Eigenvalues --- 0.33885 0.34178 0.34345 0.34534 0.34896 Eigenvalues --- 0.35049 0.35306 0.35440 0.35564 0.35707 Eigenvalues --- 0.35837 0.35964 0.36080 0.36207 0.37021 Eigenvalues --- 0.37383 0.37525 0.38155 0.39224 0.39969 Eigenvalues --- 0.40623 0.41253 0.42113 0.43983 0.44682 Eigenvalues --- 0.44786 0.45681 0.45940 0.46132 0.47382 Eigenvalues --- 0.47837 0.48166 0.49002 0.50193 0.50479 Eigenvalues --- 0.51543 0.52606 0.53797 0.54025 0.58250 Eigenvalues --- 0.61123 0.63700 1.26746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-1.30424617D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.94344 0.00317 0.05545 0.00056 -0.00262 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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 0.000057 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.331052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925970 6.672888 2 9 0 -2.016725 10.808387 2.836418 3 9 0 2.401834 9.484240 -0.008825 4 8 0 1.073551 8.395183 4.459985 5 7 0 1.118803 11.162739 5.088442 6 7 0 2.141148 10.899714 5.933387 7 7 0 2.716612 12.529655 4.474690 8 7 0 -0.509359 7.358214 6.484861 9 7 0 3.786663 4.284819 11.984558 10 6 0 3.070469 11.743910 5.526126 11 6 0 1.482700 12.129623 4.227285 12 6 0 -0.105865 10.394601 5.141458 13 6 0 -0.065416 9.168569 4.188094 14 6 0 -1.363904 8.315549 4.368361 15 6 0 -1.368314 7.099403 3.430992 16 6 0 -1.496639 7.856818 5.797021 17 6 0 -2.208043 7.236943 8.038231 18 6 0 -0.889386 7.009069 7.764268 19 6 0 2.996911 4.748031 11.272886 20 6 0 0.111145 6.432782 8.681742 21 6 0 -0.107166 6.404017 10.064317 22 6 0 0.833362 5.849590 10.917480 23 6 0 2.017874 5.320596 10.392516 24 6 0 2.251809 5.352541 9.013693 25 6 0 1.302039 5.905772 8.169091 26 6 0 0.056824 9.654383 2.746430 27 6 0 1.182318 9.332431 1.990229 28 6 0 1.304649 9.809476 0.695283 29 6 0 0.340828 10.608747 0.103112 30 6 0 -0.787649 10.936434 0.846313 31 6 0 -0.908121 10.458266 2.139709 32 1 0 4.035991 11.799281 6.008408 33 1 0 0.825704 12.505585 3.456218 34 1 0 0.919317 7.960268 5.317116 35 1 0 -2.220485 8.950657 4.131636 36 1 0 -2.756237 7.023432 8.943609 37 1 0 -1.010074 6.833070 10.484825 38 1 0 0.659211 5.832658 11.987169 39 1 0 3.171030 4.943657 8.610116 40 1 0 1.477369 5.927370 7.100016 41 1 0 1.958711 8.715599 2.422269 42 1 0 0.471848 10.964754 -0.911451 43 1 0 -1.573591 11.558381 0.434850 44 1 0 -0.944845 11.045781 4.893652 45 1 0 -0.215933 10.058804 6.173028 46 1 0 -0.485718 6.482549 3.612156 47 1 0 -2.261919 6.493591 3.598132 48 1 0 -1.360939 7.421096 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652293 4.243739 4.787551 0.000000 5 N 5.466612 3.876688 5.517758 2.838374 0.000000 6 N 5.978020 5.185312 6.114033 3.095699 1.352148 7 N 7.655812 5.296336 5.429139 4.449014 2.190467 8 N 2.553428 5.242802 7.427179 2.771468 4.367529 9 N 9.349801 12.646134 13.145074 8.993068 10.098499 10 C 7.255501 5.830031 6.015718 4.042067 2.082865 11 C 6.608512 3.990758 5.078138 3.763986 1.344945 12 C 4.094849 3.022550 5.800235 2.419318 1.446603 13 C 4.035061 2.885071 4.878637 1.403316 2.487914 14 C 2.848249 2.997876 5.891211 2.440476 3.845626 15 C 3.718692 3.811891 5.633277 2.949675 5.044165 16 C 1.734157 4.212768 7.180142 2.946758 4.274545 17 C 1.718465 6.312738 9.542349 4.991415 5.931361 18 C 2.540034 6.323718 8.796566 4.085673 5.333464 19 C 8.192887 11.534229 12.250012 7.963457 9.106213 20 C 3.986614 7.605363 9.491291 4.753996 6.024921 21 C 4.705208 8.676831 10.828252 6.063611 6.993409 22 C 6.079427 9.900314 11.621313 6.945285 7.892320 23 C 6.761656 10.172927 11.210319 6.748315 7.941799 24 C 6.292604 9.281452 9.924680 5.601983 7.102795 25 C 4.975589 7.967886 8.994069 4.472901 6.095873 26 C 5.262920 2.374748 3.622078 2.357029 2.981268 27 C 6.428711 3.623307 2.346590 2.643853 3.599025 28 C 7.598583 4.076004 1.343637 4.028227 4.600620 29 C 7.839986 3.615090 2.350487 4.941568 5.075989 30 C 6.918812 2.342551 3.607344 4.793813 4.656333 31 C 5.594978 1.355356 4.064570 3.683343 3.646880 32 H 8.051912 6.904980 6.651088 4.770905 3.124341 33 H 6.774425 3.368090 4.859963 4.238441 2.133845 34 H 4.139539 4.783929 5.734631 0.973454 3.216816 35 H 2.846543 2.273822 6.228479 3.356641 4.118208 36 H 2.454834 7.222917 10.621080 6.054078 6.856538 37 H 4.433097 8.678399 11.348414 6.563565 7.238723 38 H 6.778871 10.754290 12.659963 7.962206 8.730030 39 H 7.115263 9.728486 9.772139 5.791031 7.435779 40 H 4.914256 7.362831 8.002598 3.636335 5.619972 41 H 6.572549 4.511692 2.587931 2.244651 3.715160 42 H 8.874287 4.501552 2.594514 5.984736 6.037918 43 H 7.356543 2.554679 4.505875 5.763236 5.390865 44 H 4.133855 2.331843 6.137829 3.359711 2.076118 45 H 3.536105 3.864930 6.737814 2.713839 2.043654 46 H 4.210911 4.653882 5.519022 2.609272 5.163146 47 H 3.469654 4.388369 6.610954 3.934998 5.954095 48 H 4.613219 3.479312 4.914859 3.342473 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457750 6.418059 0.000000 9 N 9.114891 11.203592 7.625499 0.000000 10 C 1.319911 1.359459 5.741835 9.892539 0.000000 11 C 2.203864 1.320521 5.641923 11.270515 2.087289 12 C 2.435439 3.601307 3.344725 9.965402 3.472420 13 C 3.303307 4.372496 2.957973 9.973684 4.272761 14 C 4.627375 5.866908 2.475138 10.039003 5.723437 15 C 5.746362 6.874851 3.182908 10.375894 6.757502 16 C 4.744609 6.429266 1.302479 8.885836 6.003444 17 C 6.063145 8.060016 2.305037 7.760479 7.381471 18 C 5.260550 7.368950 1.379567 6.862786 6.565702 19 C 8.190591 10.336717 6.483222 1.159634 9.053893 20 C 5.623865 7.852364 2.463278 5.388114 6.850080 21 C 6.506212 8.760200 3.726226 4.831173 7.694608 22 C 7.214932 9.469924 4.871033 3.508441 8.295442 23 C 7.143220 9.353045 5.080213 2.595390 8.127034 24 C 6.345995 8.504679 4.247560 3.510249 7.326863 25 C 5.535516 7.715274 2.868341 4.833078 6.648042 26 C 4.006489 4.281185 4.423665 11.317549 4.601618 27 C 4.350198 4.329993 5.192400 11.495548 4.677917 28 C 5.415356 4.865895 6.543586 12.811322 5.495198 29 C 6.108840 5.333379 7.212177 13.893690 6.176456 30 C 5.870053 5.289927 6.683885 13.756047 6.118639 31 C 4.887219 4.783459 5.352539 12.532897 5.380509 32 H 2.098875 2.150930 6.372620 9.604357 1.080692 33 H 3.231962 2.147882 6.119681 12.209867 3.147004 34 H 3.242377 4.981893 1.940930 8.135440 4.357417 35 H 5.105779 6.107524 3.316850 10.932715 6.143375 36 H 6.933353 8.957779 3.347534 7.717313 8.240910 37 H 6.869016 9.080804 4.065244 5.634845 8.084298 38 H 8.032402 10.272294 5.828231 3.489524 9.083069 39 H 6.610609 8.651914 4.887950 3.492840 7.467567 40 H 5.150324 7.212367 2.524444 5.647085 6.232755 41 H 4.139032 4.397030 4.943532 10.696289 4.476673 42 H 7.045750 6.041390 8.287057 14.896865 6.985865 43 H 6.668360 5.972396 7.441546 14.663996 6.893678 44 H 3.259714 3.972868 4.039771 10.880199 4.124336 45 H 2.514039 4.193958 2.734324 9.117761 3.749467 46 H 5.639138 6.896838 3.003295 9.652998 6.632621 47 H 6.652394 7.873258 3.486007 10.573371 7.727702 48 H 6.077912 6.861597 4.185709 11.333304 6.940973 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341563 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836564 3.921454 2.559726 1.535478 0.000000 16 C 5.440349 2.967214 2.521454 1.506361 2.487617 17 C 7.216870 4.772971 4.810985 3.917130 4.685159 18 C 6.660114 4.353718 4.258096 3.669365 4.360598 19 C 10.316067 8.894121 8.894564 8.911586 9.277901 20 C 7.360527 5.317585 5.263893 4.932123 5.495776 21 C 8.329537 6.337137 6.494188 6.138181 6.787861 22 C 9.198868 7.409568 7.556987 7.334841 7.902969 23 C 9.201051 7.604565 7.592223 7.529715 7.943126 24 C 8.332471 6.780501 6.574040 6.590288 6.879198 25 C 7.369314 5.594492 5.325796 5.230662 5.568224 26 C 3.217588 2.512081 1.526222 2.538031 3.004591 27 C 3.594291 3.566211 2.532647 3.629436 3.683468 28 C 4.229636 4.701106 3.806255 4.779591 4.687572 29 C 4.541557 5.062640 4.350429 5.133928 5.129469 30 C 4.243720 4.382543 3.848957 4.427858 4.662676 31 C 3.587120 3.107759 2.563075 3.125038 3.627831 32 H 3.130626 4.458665 5.201512 6.632119 7.611730 33 H 1.080525 2.857290 3.530640 4.814850 5.834480 34 H 4.346108 2.647231 1.924677 2.497890 3.087363 35 H 4.881450 2.752514 2.166793 1.092306 2.155049 36 H 8.141590 5.731108 5.870012 4.953893 5.685160 37 H 8.568793 6.484880 6.782017 6.303497 7.067944 38 H 10.027249 8.261987 8.513457 8.264622 8.883900 39 H 8.584741 7.244475 6.919446 7.065958 7.216385 40 H 6.835244 5.128229 4.622212 4.608489 4.788873 41 H 3.891045 3.804669 2.724043 3.871315 3.833889 42 H 5.365197 6.107088 5.433258 6.185845 6.097864 43 H 4.904058 5.065644 4.698152 5.102198 5.376010 44 H 2.740754 1.090564 2.189779 2.811709 4.229965 45 H 3.310523 1.090418 2.180628 2.759275 4.195808 46 H 6.011863 4.217488 2.779039 2.168627 1.091927 47 H 6.795797 4.716811 3.511151 2.172376 1.092462 48 H 5.800217 4.242996 2.824066 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735738 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717105 3.035206 2.503634 3.719976 1.400001 22 C 5.973020 4.411912 3.775579 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537981 4.938904 3.764605 2.454498 2.420651 25 C 4.155224 3.756303 2.486662 3.721089 1.399563 26 C 3.866599 6.243140 5.750799 10.267271 6.753487 27 C 4.883227 7.243200 6.559687 10.510813 7.371005 28 C 6.139041 8.536734 7.913698 11.847686 8.752716 29 C 6.585590 8.990658 8.553620 12.890563 9.543811 30 C 5.873347 8.211421 7.955667 12.701679 9.082107 31 C 4.526568 6.845384 6.597952 11.457355 7.748653 32 H 6.796888 7.995190 7.091439 8.860843 7.165922 33 H 5.699445 7.612953 7.191141 11.224708 8.043359 34 H 2.465330 4.208093 3.188218 7.078563 3.782468 35 H 2.119893 4.265965 4.328695 9.791871 5.699093 36 H 3.490291 1.079728 2.208208 6.610726 2.939273 37 H 4.822895 2.753918 2.728914 4.585233 2.160665 38 H 6.860237 5.078117 4.649193 2.674222 3.403877 39 H 6.179575 5.875427 4.633397 2.675618 3.403750 40 H 3.776941 4.022125 2.685672 4.594855 2.150317 41 H 4.905700 7.147537 6.289742 9.754633 6.914170 42 H 7.651000 10.058588 9.631640 13.909768 10.615942 43 H 6.516161 8.768623 8.653596 13.591665 9.855015 44 H 3.360066 5.098166 4.953641 9.792534 6.061725 45 H 2.574944 3.925606 3.505206 8.033382 4.421387 46 H 2.772040 4.808914 4.204783 8.592091 5.104843 47 H 2.697991 4.502217 4.416589 9.465946 5.610546 48 H 3.440248 5.717160 5.413432 10.251437 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008947 9.046851 9.005002 7.912166 6.708792 27 C 8.685003 9.588939 9.348337 8.143241 7.066446 28 C 10.068226 10.972517 10.709578 9.484584 8.431887 29 C 10.821555 11.825511 11.689690 10.520361 9.386262 30 C 10.294535 11.398775 11.425349 10.350085 9.126742 31 C 8.937443 10.065879 10.152139 9.127170 7.871687 32 H 7.919912 8.351925 8.078772 7.333177 6.846641 33 H 9.042474 9.998638 10.057712 9.169805 8.123767 34 H 5.100147 5.985518 5.825322 4.715979 3.535702 35 H 6.793247 8.061655 8.386874 7.535405 6.162835 36 H 2.942319 4.261372 5.271729 5.279897 4.280029 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246948 9.035985 8.663393 7.405601 6.430576 42 H 11.899708 12.892602 12.728958 11.540090 10.427787 43 H 11.020185 12.176585 12.286728 11.258004 10.001985 44 H 6.998818 8.151621 8.473073 7.720513 6.495897 45 H 5.339609 6.428711 6.726410 6.025615 4.851410 46 H 6.463733 7.450393 7.320614 6.160160 4.928935 47 H 6.816344 7.972977 8.115184 7.141711 5.825890 48 H 7.845055 8.947104 8.939460 7.825701 6.543561 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574482 5.511311 6.296733 7.067115 7.117530 33 H 3.037159 3.513574 3.888594 3.882837 3.446267 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756839 4.038619 4.997265 5.053572 4.097520 36 H 7.296591 8.318244 9.606650 10.029989 9.206146 37 H 8.305470 9.122036 10.490571 11.129270 10.477976 38 H 10.017969 10.604757 11.989094 12.811839 12.339393 39 H 8.140763 8.187748 9.476506 10.605301 10.576443 40 H 5.904429 6.147472 7.491408 8.494921 8.326453 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747707 3.986258 4.920871 4.979280 4.051866 45 H 3.461145 4.469735 5.690345 6.120156 5.428719 46 H 3.332320 3.678970 4.773050 5.479240 5.251489 47 H 4.011554 4.744168 5.669395 5.993660 5.429993 48 H 2.669585 3.206077 3.958816 4.274819 3.880789 31 32 33 34 35 31 C 0.000000 32 H 6.419454 0.000000 33 H 2.988455 4.161548 0.000000 34 H 4.435701 4.992951 4.912394 0.000000 35 H 2.821871 7.126038 4.730007 3.499227 0.000000 36 H 7.842619 8.806730 8.543755 5.247743 5.211172 37 H 9.099088 8.376415 9.216768 5.630128 6.805313 38 H 10.992054 9.096638 10.832026 7.005997 8.928828 39 H 9.429558 7.383537 9.447009 5.001400 8.073492 40 H 7.129111 6.497499 7.548168 2.760947 5.623670 41 H 3.366817 5.165711 4.088612 3.167176 4.521378 42 H 3.386801 7.828409 4.644987 6.929806 6.061185 43 H 2.135332 7.911383 3.972716 6.557249 4.570002 44 H 2.816154 5.159376 2.707782 3.629712 2.568555 45 H 4.111734 4.597305 3.801683 2.534804 3.068143 46 H 4.260616 7.379397 6.166125 2.657943 3.061181 47 H 4.436036 8.580410 6.760002 3.902091 2.514660 48 H 3.080696 7.836369 5.637046 3.751643 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727207 2.458531 0.000000 39 H 6.290403 4.956415 4.301633 0.000000 40 H 4.745904 4.297045 4.956069 2.473172 0.000000 41 H 8.223262 8.795590 10.074094 7.347565 5.466921 42 H 11.093996 12.212371 13.883368 11.584448 9.516822 43 H 9.714081 11.119717 13.085311 11.536939 9.243433 44 H 5.988538 7.000886 8.948052 8.245511 6.077277 45 H 4.831433 5.443125 7.240886 6.601185 4.560189 46 H 5.819983 6.901550 8.477857 6.381191 4.040680 47 H 5.394368 7.007775 8.907625 7.552431 5.154229 48 H 6.715043 8.126549 9.938008 8.087115 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468570 5.976018 4.531996 0.000000 45 H 4.538884 7.175209 6.084295 1.772636 0.000000 46 H 3.518177 6.439729 6.086280 4.761944 4.406864 47 H 4.912605 6.913835 6.011009 4.912788 4.850453 48 H 3.563291 5.176636 4.579729 4.426500 4.754074 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5501888886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5077356911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000019 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2263 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3102 1624. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000145 0.000001186 0.000000751 2 9 0.000000357 0.000001529 0.000001019 3 9 -0.000000858 0.000000293 -0.000000316 4 8 -0.000000394 -0.000000173 -0.000000146 5 7 0.000000978 -0.000000320 0.000000349 6 7 0.000001149 -0.000000738 -0.000000063 7 7 0.000001334 -0.000000829 0.000000164 8 7 -0.000000383 0.000000271 -0.000000235 9 7 -0.000000328 -0.000002610 -0.000001878 10 6 0.000001495 -0.000001271 0.000000130 11 6 0.000001172 -0.000000213 0.000000712 12 6 0.000000853 0.000000074 0.000000316 13 6 -0.000000109 0.000000444 0.000000188 14 6 -0.000000341 0.000000965 0.000000602 15 6 -0.000001047 0.000001122 0.000000154 16 6 -0.000000040 0.000000657 0.000000258 17 6 -0.000000034 0.000000647 0.000000366 18 6 -0.000000122 0.000000037 0.000000038 19 6 -0.000000114 -0.000002510 -0.000001128 20 6 -0.000000099 -0.000000493 -0.000000329 21 6 0.000000232 -0.000000839 -0.000000338 22 6 0.000000288 -0.000001374 -0.000000723 23 6 -0.000000143 -0.000001641 -0.000001084 24 6 -0.000000597 -0.000001533 -0.000001039 25 6 -0.000000351 -0.000000930 -0.000000741 26 6 -0.000000370 0.000000756 0.000000191 27 6 -0.000000452 0.000000339 -0.000000014 28 6 -0.000000557 0.000000444 -0.000000004 29 6 -0.000000482 0.000001092 0.000000372 30 6 -0.000000103 0.000001440 0.000000768 31 6 0.000000159 0.000001183 0.000000807 32 1 0.000001603 -0.000001704 -0.000000260 33 1 0.000001178 0.000000231 0.000000584 34 1 -0.000000251 -0.000000177 -0.000000298 35 1 -0.000000063 0.000001256 0.000000732 36 1 0.000000166 0.000000606 0.000000469 37 1 0.000000463 -0.000000442 0.000000005 38 1 0.000000462 -0.000001453 -0.000000624 39 1 -0.000000765 -0.000001840 -0.000001402 40 1 -0.000000707 -0.000000778 -0.000000865 41 1 -0.000000708 -0.000000067 -0.000000372 42 1 -0.000000478 0.000001200 0.000000415 43 1 0.000000051 0.000001818 0.000001080 44 1 0.000000840 0.000000690 0.000000781 45 1 0.000000849 0.000000157 0.000000449 46 1 -0.000001319 0.000000720 -0.000000230 47 1 -0.000001343 0.000001440 0.000000194 48 1 -0.000001216 0.000001342 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000055 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= 8.87D-11 DEPred=-2.33D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00021 0.00132 0.00297 Eigenvalues --- 0.00341 0.00442 0.00648 0.00695 0.00812 Eigenvalues --- 0.01001 0.01191 0.01240 0.01362 0.01538 Eigenvalues --- 0.01701 0.01746 0.01846 0.01905 0.02011 Eigenvalues --- 0.02058 0.02082 0.02127 0.02182 0.02209 Eigenvalues --- 0.02264 0.02279 0.02323 0.02510 0.02576 Eigenvalues --- 0.02763 0.02946 0.03324 0.03532 0.04007 Eigenvalues --- 0.04414 0.04674 0.04918 0.05030 0.05096 Eigenvalues --- 0.05359 0.05477 0.05647 0.05940 0.06270 Eigenvalues --- 0.06476 0.06917 0.08249 0.08509 0.09133 Eigenvalues --- 0.09976 0.11595 0.11977 0.12560 0.13092 Eigenvalues --- 0.13375 0.14034 0.14126 0.14452 0.14723 Eigenvalues --- 0.14997 0.15342 0.15514 0.15665 0.15851 Eigenvalues --- 0.16109 0.17117 0.17367 0.17737 0.18492 Eigenvalues --- 0.19376 0.20269 0.20490 0.21166 0.21425 Eigenvalues --- 0.21773 0.22260 0.22370 0.22542 0.22734 Eigenvalues --- 0.23030 0.23787 0.24405 0.25110 0.25579 Eigenvalues --- 0.26134 0.26528 0.27042 0.27787 0.28477 Eigenvalues --- 0.29632 0.29772 0.31311 0.31818 0.32396 Eigenvalues --- 0.32586 0.33691 0.33849 0.34099 0.34550 Eigenvalues --- 0.34765 0.34832 0.34990 0.35361 0.35492 Eigenvalues --- 0.35554 0.35647 0.35886 0.36139 0.36426 Eigenvalues --- 0.36575 0.37052 0.37552 0.37973 0.38437 Eigenvalues --- 0.38574 0.40495 0.41071 0.42260 0.43834 Eigenvalues --- 0.45134 0.45332 0.45942 0.46683 0.46862 Eigenvalues --- 0.46985 0.48243 0.48316 0.50102 0.50439 Eigenvalues --- 0.51505 0.53034 0.54624 0.56211 0.57499 Eigenvalues --- 0.60848 0.62189 1.25797 Eigenvalue 1 is 5.21D-11 Eigenvector: D55 D58 D15 D16 D54 1 0.21729 0.21305 0.21196 0.21192 0.20158 D14 D61 D57 D56 D59 1 0.19964 0.19802 0.19733 0.18998 0.18573 Eigenvalue 2 is 6.76D-07 Eigenvector: D63 D76 D65 D67 D75 1 -0.31908 0.31390 -0.28827 -0.28516 0.23145 D64 D77 D66 D2 D68 1 -0.18298 0.15265 -0.15217 0.15065 -0.14906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-2.24095613D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.79905 0.25519 -0.00802 -0.04611 -0.00011 Iteration 1 RMS(Cart)= 0.00010219 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00000 0.00001 0.00001 2.56126 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00001 0.00001 2.49428 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 -0.00001 -0.00001 2.46131 R14 2.60700 0.00000 0.00000 -0.00002 -0.00002 2.60699 R15 2.19139 0.00000 0.00000 -0.00001 -0.00001 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.93589 0.00000 0.00000 -0.00001 -0.00001 2.93588 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00002 0.00002 2.58130 R30 2.04039 0.00000 0.00000 0.00001 0.00001 2.04040 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 -0.00001 -0.00001 2.64478 R35 2.61839 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00001 0.00001 2.64461 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 -0.00001 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 -0.00002 -0.00002 2.63358 R44 2.63578 0.00000 0.00000 -0.00001 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00001 0.00001 2.61810 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 -0.00001 -0.00001 1.56289 A2 1.86317 0.00000 0.00000 -0.00002 -0.00002 1.86315 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00002 0.00003 2.11055 A5 2.25784 0.00000 0.00000 -0.00002 -0.00002 2.25782 A6 1.78761 0.00000 0.00000 0.00001 0.00001 1.78762 A7 1.78547 0.00000 0.00000 0.00001 0.00001 1.78549 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15090 A12 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92904 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00001 0.00001 1.90277 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89778 0.00000 0.00000 -0.00002 -0.00002 1.89776 A21 1.91468 0.00000 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3.13902 D87 -3.11526 0.00000 0.00000 0.00002 0.00001 -3.11525 D88 0.01648 0.00000 0.00000 0.00001 0.00001 0.01649 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 -0.00002 -0.00002 0.00107 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 -0.00002 -0.00002 -3.13070 D93 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00001 0.00001 -0.00467 D96 3.13965 0.00000 0.00000 0.00002 0.00002 3.13967 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10866 0.00000 0.00000 0.00007 0.00007 -3.10859 D102 0.02607 0.00000 0.00000 0.00006 0.00005 0.02613 D103 0.00134 0.00000 0.00000 0.00003 0.00003 0.00137 D104 3.13606 0.00000 0.00000 0.00001 0.00001 3.13608 D105 -0.02359 0.00000 0.00000 -0.00004 -0.00004 -0.02363 D106 3.10730 0.00000 0.00000 -0.00006 -0.00006 3.10724 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 -0.00004 -0.00004 3.13977 D110 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D111 0.00514 0.00000 0.00000 -0.00002 -0.00002 0.00511 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14076 D114 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00010 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00003 0.00003 0.00056 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 D121 3.13203 0.00000 0.00000 -0.00003 -0.00003 3.13200 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00094 D123 -0.00867 0.00000 0.00000 -0.00002 -0.00002 -0.00869 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000553 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-4.980116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991750 7.925919 6.672854 2 9 0 -2.016779 10.808325 2.836431 3 9 0 2.401902 9.484470 -0.008757 4 8 0 1.073552 8.395122 4.459908 5 7 0 1.118832 11.162653 5.088397 6 7 0 2.141271 10.899585 5.933218 7 7 0 2.716556 12.529645 4.474598 8 7 0 -0.509336 7.358213 6.484858 9 7 0 3.786558 4.284861 11.984720 10 6 0 3.070542 11.743828 5.525929 11 6 0 1.482619 12.129614 4.227278 12 6 0 -0.105831 10.394513 5.141460 13 6 0 -0.065427 9.168505 4.188073 14 6 0 -1.363909 8.315486 4.368343 15 6 0 -1.368358 7.099349 3.430959 16 6 0 -1.496631 7.856729 5.796991 17 6 0 -2.208019 7.236970 8.038229 18 6 0 -0.889351 7.009104 7.764269 19 6 0 2.996881 4.748062 11.272963 20 6 0 0.111162 6.432815 8.681765 21 6 0 -0.107183 6.404019 10.064339 22 6 0 0.833328 5.849586 10.917512 23 6 0 2.017869 5.320626 10.392563 24 6 0 2.251829 5.352596 9.013748 25 6 0 1.302068 5.905824 8.169135 26 6 0 0.056793 9.654359 2.746428 27 6 0 1.182303 9.332472 1.990239 28 6 0 1.304672 9.809615 0.695327 29 6 0 0.340858 10.608911 0.103182 30 6 0 -0.787659 10.936509 0.846369 31 6 0 -0.908149 10.458255 2.139729 32 1 0 4.036112 11.799165 6.008115 33 1 0 0.825564 12.505585 3.456262 34 1 0 0.919344 7.960211 5.317051 35 1 0 -2.220488 8.950603 4.131632 36 1 0 -2.756207 7.023508 8.943627 37 1 0 -1.010103 6.833054 10.484843 38 1 0 0.659145 5.832626 11.987197 39 1 0 3.171062 4.943723 8.610184 40 1 0 1.477418 5.927430 7.100065 41 1 0 1.958693 8.715622 2.422257 42 1 0 0.471912 10.964990 -0.911352 43 1 0 -1.573610 11.558463 0.434932 44 1 0 -0.944830 11.045688 4.893712 45 1 0 -0.215854 10.058708 6.173030 46 1 0 -0.485839 6.482409 3.612190 47 1 0 -2.262036 6.493622 3.598009 48 1 0 -1.360860 7.421059 2.387148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896629 0.000000 3 F 8.727227 5.419634 0.000000 4 O 4.652308 4.243745 4.787500 0.000000 5 N 5.466611 3.876720 5.517567 2.838358 0.000000 6 N 5.978098 5.185345 6.113718 3.095642 1.352150 7 N 7.655807 5.296320 5.428865 4.449040 2.190465 8 N 2.553431 5.242774 7.427201 2.771487 4.367470 9 N 9.349796 12.646165 13.145216 8.993189 10.098518 10 C 7.255567 5.830043 6.015357 4.042054 2.082875 11 C 6.608470 3.990746 5.077978 3.764025 1.344947 12 C 4.094833 3.022602 5.800142 2.419302 1.446601 13 C 4.035037 2.885086 4.878620 1.403314 2.487906 14 C 2.848228 2.997872 5.891253 2.440480 3.845626 15 C 3.718670 3.811878 5.633409 2.949693 5.044170 16 C 1.734158 4.212765 7.180168 2.946778 4.274563 17 C 1.718469 6.312674 9.542359 4.991433 5.931309 18 C 2.540044 6.323667 8.796574 4.085687 5.333391 19 C 8.192892 11.534237 12.250092 7.963539 9.106201 20 C 3.986622 7.605337 9.491326 4.754043 6.024870 21 C 4.705219 8.676815 10.828294 6.063685 6.993405 22 C 6.079433 9.900307 11.621366 6.945366 7.892324 23 C 6.761662 10.172923 11.210376 6.748382 7.941771 24 C 6.292607 9.281446 9.924742 5.602032 7.102734 25 C 4.975593 7.967873 8.994124 4.472940 6.095800 26 C 5.262884 2.374751 3.622077 2.357009 2.981224 27 C 6.428686 3.623301 2.346595 2.643808 3.598913 28 C 7.598578 4.076001 1.343640 4.028185 4.600468 29 C 7.839982 3.615090 2.350489 4.941535 5.075849 30 C 6.918786 2.342545 3.607348 4.793790 4.656249 31 C 5.594939 1.355361 4.064565 3.683326 3.646844 32 H 8.052004 6.904987 6.650654 4.770872 3.124348 33 H 6.774341 3.368056 4.859870 4.238480 2.133855 34 H 4.139570 4.783936 5.734594 0.973458 3.216786 35 H 2.846512 2.273801 6.228509 3.356639 4.118206 36 H 2.454839 7.222841 10.621092 6.054099 6.856475 37 H 4.433119 8.678386 11.348455 6.563651 7.238744 38 H 6.778876 10.754286 12.660019 7.962298 8.730060 39 H 7.115265 9.728488 9.772212 5.791070 7.435706 40 H 4.914259 7.362821 8.002659 3.636350 5.619872 41 H 6.572526 4.511688 2.587932 2.244597 3.715054 42 H 8.874294 4.501556 2.594510 5.984700 6.037762 43 H 7.356505 2.554663 4.505886 5.763213 5.390792 44 H 4.133786 2.331913 6.137770 3.359695 2.076122 45 H 3.536129 3.864990 6.737721 2.713830 2.043651 46 H 4.210816 4.653936 5.519300 2.609367 5.163220 47 H 3.469673 4.388258 6.611070 3.935063 5.954105 48 H 4.613238 3.479318 4.914916 3.342379 5.238811 6 7 8 9 10 6 N 0.000000 7 N 2.261774 0.000000 8 N 4.457728 6.418040 0.000000 9 N 9.114945 11.203718 7.625528 0.000000 10 C 1.319915 1.359452 5.741836 9.892666 0.000000 11 C 2.203866 1.320527 5.641881 11.270590 2.087300 12 C 2.435456 3.601300 3.344645 9.965377 3.472436 13 C 3.303284 4.372504 2.957944 9.973739 4.272756 14 C 4.627385 5.866909 2.475137 10.039047 5.723451 15 C 5.746354 6.874869 3.182960 10.375998 6.757508 16 C 4.744667 6.429294 1.302471 8.885849 6.003506 17 C 6.063179 8.059982 2.305034 7.760457 7.381505 18 C 5.260538 7.368913 1.379558 6.862786 6.565708 19 C 8.190615 10.336797 6.483239 1.159631 9.053980 20 C 5.623868 7.852367 2.463286 5.388112 6.850116 21 C 6.506291 8.760251 3.726244 4.831140 7.694716 22 C 7.215012 9.469999 4.871049 3.508399 8.295564 23 C 7.143232 9.353097 5.080225 2.595387 8.127101 24 C 6.345942 8.504698 4.247566 3.510289 7.326869 25 C 5.535453 7.715270 2.868346 4.833104 6.648032 26 C 4.006403 4.281143 4.423647 11.317628 4.601541 27 C 4.350005 4.329883 5.192393 11.495659 4.677733 28 C 5.415111 4.865683 6.543598 12.811443 5.494923 29 C 6.108625 5.333145 7.212189 13.893790 6.176195 30 C 5.869926 5.289769 6.683879 13.756117 6.118477 31 C 4.887156 4.783384 5.352519 12.532954 5.380430 32 H 2.098875 2.150931 6.372632 9.604522 1.080691 33 H 3.231970 2.147892 6.119624 12.209930 3.147018 34 H 3.242327 4.981910 1.940954 8.135535 4.357412 35 H 5.105799 6.107501 3.316839 10.932737 6.143383 36 H 6.933385 8.957729 3.347536 7.717267 8.240940 37 H 6.869143 9.080869 4.065272 5.634792 8.084441 38 H 8.032523 10.272397 5.828250 3.489455 9.083233 39 H 6.610515 8.651928 4.887955 3.492911 7.467540 40 H 5.150200 7.212336 2.524443 5.647125 6.232691 41 H 4.138825 4.396957 4.943527 10.696421 4.476495 42 H 7.045508 6.041112 8.287075 14.896969 6.985560 43 H 6.668254 5.972238 7.441531 14.664048 6.893530 44 H 3.259745 3.972850 4.039663 10.880130 4.124356 45 H 2.514085 4.193952 2.734235 9.117694 3.749502 46 H 5.639177 6.896967 3.003299 9.653075 6.632704 47 H 6.652430 7.873269 3.486169 10.573601 7.727737 48 H 6.077802 6.861518 4.185723 11.333360 6.940864 11 12 13 14 15 11 C 0.000000 12 C 2.523783 0.000000 13 C 3.341579 1.553600 0.000000 14 C 4.761323 2.550064 1.564031 0.000000 15 C 5.836589 3.921466 2.559738 1.535480 0.000000 16 C 5.440357 2.967220 2.521452 1.506357 2.487607 17 C 7.216794 4.772896 4.810948 3.917114 4.685180 18 C 6.660043 4.353622 4.258056 3.669354 4.360639 19 C 10.316102 8.894074 8.894588 8.911609 9.277978 20 C 7.360494 5.317509 5.263882 4.932129 5.495836 21 C 8.329538 6.337096 6.494200 6.138196 6.787915 22 C 9.198889 7.409531 7.557005 7.334857 7.903025 23 C 9.201062 7.604506 7.592232 7.529731 7.943194 24 C 8.332464 6.780420 6.574038 6.590301 6.879275 25 C 7.369288 5.594402 5.325785 5.230672 5.568303 26 C 3.217575 2.512062 1.526215 2.538027 3.004615 27 C 3.594237 3.566149 2.532626 3.629440 3.683529 28 C 4.229508 4.701034 3.806241 4.779622 4.687677 29 C 4.541401 5.062583 4.350423 5.133968 5.129576 30 C 4.243608 4.382518 3.848954 4.427881 4.662737 31 C 3.587072 3.107760 2.563074 3.125043 3.627853 32 H 3.130639 4.458680 5.201495 6.632127 7.611721 33 H 1.080529 2.857274 3.530654 4.814833 5.834494 34 H 4.346126 2.647195 1.924666 2.497902 3.087395 35 H 4.881420 2.752526 2.166784 1.092306 2.155043 36 H 8.141494 5.731024 5.869974 4.953880 5.685190 37 H 8.568800 6.484862 6.782039 6.303520 7.067994 38 H 10.027288 8.261968 8.513485 8.264640 8.883950 39 H 8.584738 7.244390 6.919445 7.065973 7.216470 40 H 6.835205 5.128123 4.622190 4.608499 4.788964 41 H 3.891027 3.804602 2.724018 3.871310 3.833938 42 H 5.365017 6.107026 5.433252 6.185894 6.097986 43 H 4.903941 5.065625 4.698147 5.102214 5.376058 44 H 2.740719 1.090563 2.189769 2.811698 4.229966 45 H 3.310501 1.090416 2.180629 2.759302 4.195834 46 H 6.011996 4.217538 2.779119 2.168627 1.091924 47 H 6.795795 4.716822 3.511163 2.172380 1.092461 48 H 5.800168 4.242966 2.824013 2.173739 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431732 0.000000 18 C 2.226531 1.365966 0.000000 19 C 7.735743 6.614313 5.703160 0.000000 20 C 3.596450 2.537598 1.474766 4.228483 0.000000 21 C 4.717117 3.035201 2.503645 3.719969 1.400005 22 C 5.973028 4.411904 3.775585 2.453703 2.420794 23 C 6.316867 5.203210 4.267413 1.435756 2.792727 24 C 5.537974 4.938901 3.764601 2.454509 2.420648 25 C 4.155216 3.756301 2.486656 3.721095 1.399559 26 C 3.866593 6.243100 5.750765 10.267310 6.753483 27 C 4.883224 7.243176 6.559666 10.510874 7.371016 28 C 6.139059 8.536727 7.913693 11.847754 8.752739 29 C 6.585616 8.990647 8.553613 12.890617 9.543827 30 C 5.873360 8.211386 7.955640 12.701712 9.082102 31 C 4.526568 6.845337 6.597913 11.457379 7.748639 32 H 6.796957 7.995258 7.091470 8.860964 7.165986 33 H 5.699427 7.612841 7.191048 11.224731 8.043307 34 H 2.465358 4.208122 3.188238 7.078626 3.782513 35 H 2.119894 4.265934 4.328672 9.791878 5.699084 36 H 3.490287 1.079732 2.208222 6.610709 2.939268 37 H 4.822922 2.753919 2.728937 4.585220 2.160675 38 H 6.860248 5.078106 4.649200 2.674213 3.403879 39 H 6.179565 5.875426 4.633392 2.675633 3.403749 40 H 3.776926 4.022126 2.685662 4.594861 2.150313 41 H 4.905690 7.147520 6.289726 9.754709 6.914190 42 H 7.651034 10.058587 9.631640 13.909824 10.615962 43 H 6.516167 8.768574 8.653558 13.591683 9.854998 44 H 3.360038 5.098036 4.953503 9.792447 6.061606 45 H 2.574976 3.925543 3.505100 8.033302 4.421288 46 H 2.771969 4.808855 4.204758 8.592132 5.104847 47 H 2.698042 4.502337 4.416754 9.466156 5.610735 48 H 3.440244 5.717192 5.413452 10.251465 6.539548 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407762 1.399467 0.000000 24 C 2.788219 2.425585 1.398889 0.000000 25 C 2.413708 2.788630 2.407999 1.386173 0.000000 26 C 8.008959 9.046873 9.005023 7.912183 6.708799 27 C 8.685028 9.588978 9.348376 8.143278 7.066472 28 C 10.068257 10.972559 10.709625 9.484632 8.431928 29 C 10.821577 11.825542 11.689726 10.520401 9.386297 30 C 10.294537 11.398786 11.425365 10.350104 9.126756 31 C 8.937440 10.065886 10.152147 9.127177 7.871686 32 H 7.920067 8.352096 8.078871 7.333195 6.846640 33 H 9.042445 9.998632 10.057709 9.169795 8.123736 34 H 5.100220 5.985591 5.825375 4.716009 3.535728 35 H 6.793244 8.061654 8.386874 7.535405 6.162833 36 H 2.942294 4.261347 5.271720 5.279895 4.280030 37 H 1.084509 2.133694 3.385937 3.872477 3.401234 38 H 2.147354 1.083906 2.156648 3.407120 3.872506 39 H 3.872198 3.407250 2.156104 1.083988 2.147859 40 H 3.394852 3.872185 3.391289 2.142972 1.083571 41 H 8.246985 9.036037 8.663445 7.405648 6.430609 42 H 11.899732 12.892634 12.728996 11.540134 10.427827 43 H 11.020172 12.176580 12.286730 11.258013 10.001988 44 H 6.998724 8.151533 8.472974 7.720403 6.495780 45 H 5.339555 6.428655 6.726321 6.025498 4.851285 46 H 6.463726 7.450396 7.320639 6.160205 4.928977 47 H 6.816513 7.973154 8.115385 7.141928 5.826109 48 H 7.845084 8.947128 8.939480 7.825720 6.543585 26 27 28 29 30 26 C 0.000000 27 C 1.393631 0.000000 28 C 2.405893 1.385437 0.000000 29 C 2.824644 2.428644 1.385080 0.000000 30 C 2.442792 2.786059 2.381292 1.390395 0.000000 31 C 1.394793 2.379018 2.720957 2.393792 1.384206 32 H 5.574386 5.511091 6.296410 7.066812 7.117343 33 H 3.037164 3.513564 3.888516 3.882712 3.446161 34 H 3.197223 3.608314 4.992905 5.876622 5.635531 35 H 2.756823 4.038611 4.997284 5.053602 4.097533 36 H 7.296549 8.318220 9.606643 10.029975 9.206104 37 H 8.305486 9.122063 10.490601 11.129289 10.477977 38 H 10.017998 10.604800 11.989140 12.811870 12.339405 39 H 8.140786 8.187793 9.476565 10.605353 10.576474 40 H 5.904433 6.147498 7.491453 8.494964 8.326474 41 H 2.145585 1.081631 2.146358 3.402946 3.867585 42 H 3.907612 3.404262 2.147044 1.083165 2.162617 43 H 3.409815 3.868989 3.377985 2.162613 1.083432 44 H 2.747703 3.986221 4.920830 4.979251 4.051865 45 H 3.461132 4.469676 5.690279 6.120107 5.428703 46 H 3.332456 3.679169 4.773293 5.479470 5.251654 47 H 4.011535 4.744203 5.669460 5.993703 5.429968 48 H 2.669541 3.206044 3.958853 4.274898 3.880844 31 32 33 34 35 31 C 0.000000 32 H 6.419360 0.000000 33 H 2.988408 4.161563 0.000000 34 H 4.435688 4.992933 4.912408 0.000000 35 H 2.821866 7.126046 4.729953 3.499234 0.000000 36 H 7.842566 8.806801 8.543619 5.247775 5.211140 37 H 9.099088 8.376613 9.216736 5.630215 6.805316 38 H 10.992065 9.096863 10.832033 7.006081 8.928827 39 H 9.429572 7.383506 9.447012 5.001416 8.073495 40 H 7.129113 6.497426 7.548135 2.760939 5.623671 41 H 3.366805 5.165489 4.088639 3.167131 4.521364 42 H 3.386804 7.828052 4.644842 6.929783 6.061226 43 H 2.135328 7.911213 3.972595 6.557234 4.570008 44 H 2.816176 5.159400 2.707740 3.629674 2.568550 45 H 4.111743 4.597348 3.801656 2.534771 3.068184 46 H 4.260732 7.379458 6.166258 2.658005 3.061177 47 H 4.435978 8.580447 6.759960 3.902200 2.514605 48 H 3.080701 7.836232 5.637008 3.751579 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.336771 0.000000 38 H 4.727171 2.458518 0.000000 39 H 6.290406 4.956416 4.301638 0.000000 40 H 4.745913 4.297050 4.956069 2.473170 0.000000 41 H 8.223247 8.795630 10.074153 7.347619 5.466949 42 H 11.093991 12.212392 13.883400 11.584504 9.516873 43 H 9.714023 11.119700 13.085306 11.536960 9.243447 44 H 5.988392 7.000807 8.947977 8.245406 6.077158 45 H 4.831360 5.443106 7.240851 6.601060 4.560047 46 H 5.819929 6.901533 8.477850 6.381256 4.040749 47 H 5.394499 7.007927 8.907788 7.552658 5.154463 48 H 6.715092 8.126589 9.938032 8.087132 5.700732 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950593 2.519693 0.000000 44 H 4.468528 5.975988 4.531999 0.000000 45 H 4.538814 7.175154 6.084286 1.772623 0.000000 46 H 3.518369 6.439973 6.086422 4.761983 4.406893 47 H 4.912660 6.913894 6.010956 4.912757 4.850508 48 H 3.563223 5.176737 4.579795 4.426497 4.754065 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322710 0.0729775 0.0655150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5554093793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5129558765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000139 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000003157 -0.000002477 0.000004130 2 9 0.000003126 -0.000000029 0.000001068 3 9 -0.000003304 -0.000000128 0.000000490 4 8 -0.000001976 -0.000007749 0.000007442 5 7 0.000003601 0.000005882 -0.000002944 6 7 -0.000000988 -0.000002523 0.000001798 7 7 -0.000002354 0.000002703 -0.000007815 8 7 0.000006498 -0.000007048 -0.000003426 9 7 0.000006586 -0.000005891 0.000000906 10 6 -0.000007640 -0.000005279 0.000001349 11 6 0.000010965 -0.000002246 0.000002036 12 6 -0.000000932 -0.000000154 0.000004359 13 6 0.000001310 -0.000001575 -0.000001927 14 6 -0.000001441 -0.000002316 -0.000001357 15 6 0.000000137 0.000004611 -0.000001937 16 6 -0.000006032 0.000015139 -0.000001679 17 6 0.000003251 0.000000468 0.000001078 18 6 -0.000012371 -0.000001752 0.000010446 19 6 -0.000008106 0.000001070 -0.000003603 20 6 -0.000001420 0.000002099 0.000001182 21 6 -0.000001413 0.000001087 -0.000002873 22 6 0.000004421 -0.000002306 -0.000001710 23 6 -0.000003100 -0.000001681 0.000001266 24 6 0.000002394 -0.000003413 0.000000429 25 6 0.000000444 -0.000001081 -0.000002570 26 6 -0.000001907 0.000001827 0.000000595 27 6 0.000005882 0.000000397 -0.000007694 28 6 0.000001074 0.000000032 0.000002533 29 6 -0.000002598 0.000000041 0.000000088 30 6 0.000002621 0.000001691 -0.000001709 31 6 -0.000006849 0.000005348 0.000001912 32 1 0.000002024 -0.000000817 -0.000000104 33 1 0.000001743 0.000001192 0.000004473 34 1 0.000001641 0.000001392 -0.000003857 35 1 -0.000000061 0.000001038 0.000001603 36 1 0.000001909 -0.000000102 -0.000002674 37 1 0.000000866 -0.000000983 -0.000001352 38 1 0.000001241 -0.000001397 -0.000001212 39 1 -0.000001355 -0.000001209 -0.000001478 40 1 -0.000000563 -0.000000401 -0.000001599 41 1 -0.000000266 0.000000687 -0.000000414 42 1 -0.000001321 0.000001711 0.000001198 43 1 0.000001248 0.000001463 0.000000887 44 1 0.000001296 0.000003097 -0.000000298 45 1 0.000000840 -0.000001931 0.000001810 46 1 0.000000792 -0.000000513 -0.000000589 47 1 -0.000001717 0.000001505 0.000001241 48 1 -0.000001353 0.000000519 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015139 RMS 0.000003553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008111 RMS 0.000002037 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= 3.15D-09 DEPred=-4.98D-11 R=-6.32D+01 Trust test=-6.32D+01 RLast= 6.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00159 0.00208 0.00288 Eigenvalues --- 0.00436 0.00539 0.00601 0.00732 0.00924 Eigenvalues --- 0.00967 0.01209 0.01221 0.01520 0.01629 Eigenvalues --- 0.01666 0.01711 0.01862 0.02005 0.02032 Eigenvalues --- 0.02042 0.02094 0.02141 0.02185 0.02199 Eigenvalues --- 0.02229 0.02262 0.02358 0.02434 0.02731 Eigenvalues --- 0.02829 0.02998 0.03163 0.03560 0.04273 Eigenvalues --- 0.04414 0.04649 0.04719 0.04943 0.05222 Eigenvalues --- 0.05379 0.05507 0.05693 0.05837 0.06227 Eigenvalues --- 0.06617 0.07447 0.07948 0.08463 0.09398 Eigenvalues --- 0.09905 0.11993 0.12568 0.12814 0.13484 Eigenvalues --- 0.13525 0.13787 0.14264 0.14467 0.14768 Eigenvalues --- 0.15145 0.15402 0.15502 0.15656 0.15892 Eigenvalues --- 0.16059 0.16347 0.17325 0.17827 0.18841 Eigenvalues --- 0.19198 0.19748 0.20546 0.20615 0.21699 Eigenvalues --- 0.21855 0.22022 0.22335 0.22435 0.22821 Eigenvalues --- 0.23249 0.23306 0.24374 0.24685 0.25473 Eigenvalues --- 0.26303 0.26871 0.27229 0.28009 0.28650 Eigenvalues --- 0.29651 0.30620 0.31600 0.31996 0.32631 Eigenvalues --- 0.33297 0.33669 0.34076 0.34162 0.34527 Eigenvalues --- 0.34926 0.35144 0.35178 0.35421 0.35519 Eigenvalues --- 0.35696 0.35824 0.35890 0.35995 0.36446 Eigenvalues --- 0.36565 0.36814 0.37446 0.37797 0.38509 Eigenvalues --- 0.38946 0.39700 0.40742 0.42014 0.44339 Eigenvalues --- 0.44787 0.45125 0.45468 0.45933 0.46732 Eigenvalues --- 0.47225 0.47988 0.48063 0.48509 0.50076 Eigenvalues --- 0.50909 0.51637 0.52612 0.54309 0.57380 Eigenvalues --- 0.60294 0.62361 1.26304 Eigenvalue 1 is 1.07D-10 Eigenvector: D15 D13 D16 D63 D14 1 0.20799 0.20646 0.20531 -0.19512 0.19506 D65 D35 D67 D38 D93 1 -0.19371 -0.19158 -0.17542 -0.17532 0.15281 Eigenvalue 2 is 1.18D-06 Eigenvector: D76 D75 D63 D77 D13 1 -0.36323 -0.22539 0.21881 -0.21129 0.20702 D82 D81 D78 D15 D29 1 0.20578 0.20521 -0.19153 0.18545 -0.18183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-1.94642300D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01180 0.68415 0.26201 0.01274 0.02930 Iteration 1 RMS(Cart)= 0.00013386 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 3.27708 0.00000 0.00000 -0.00001 -0.00001 3.27707 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56126 0.00000 -0.00001 0.00000 -0.00001 2.56125 R4 2.53911 0.00000 0.00000 0.00000 -0.00001 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00001 0.00001 2.54159 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49428 0.00000 -0.00001 -0.00001 -0.00002 2.49426 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49543 -0.00001 -0.00001 0.00000 -0.00001 2.49542 R13 2.46131 0.00001 0.00001 0.00000 0.00002 2.46133 R14 2.60699 0.00001 0.00002 0.00001 0.00003 2.60701 R15 2.19139 0.00001 0.00001 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 -0.00001 0.00001 0.00000 2.04190 R18 2.93588 0.00000 0.00001 -0.00001 0.00000 2.93588 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 R20 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R21 2.95559 0.00000 0.00001 0.00000 0.00001 2.95560 R22 2.88413 0.00001 0.00001 0.00001 0.00002 2.88415 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00001 -0.00001 0.00000 2.84660 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00001 0.00000 0.00001 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 -0.00001 2.06412 R29 2.58130 -0.00001 -0.00002 0.00000 -0.00002 2.58128 R30 2.04040 0.00000 -0.00001 0.00000 -0.00001 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 0.00000 0.00001 0.00001 2.71320 R33 2.64563 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64478 0.00000 0.00001 0.00001 0.00001 2.64480 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64461 0.00000 -0.00001 -0.00001 -0.00002 2.64459 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00001 0.00000 0.00001 2.64352 R40 2.61949 0.00000 0.00000 -0.00001 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63358 0.00001 0.00002 0.00000 0.00002 2.63360 R44 2.63578 0.00000 0.00001 -0.00001 0.00000 2.63577 R45 2.61810 0.00000 -0.00001 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00001 0.00001 2.61743 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 -0.00001 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 -0.00001 2.04739 A1 1.56289 0.00000 0.00001 0.00000 0.00001 1.56290 A2 1.86315 0.00000 0.00002 -0.00002 0.00000 1.86315 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11055 -0.00001 -0.00003 0.00000 -0.00002 2.11052 A5 2.25782 0.00000 0.00002 -0.00001 0.00001 2.25783 A6 1.78762 0.00000 -0.00001 -0.00001 -0.00001 1.78761 A7 1.78549 -0.00001 -0.00001 0.00000 -0.00002 1.78547 A8 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95825 A9 2.00980 0.00000 0.00001 0.00001 0.00002 2.00982 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15090 0.00000 -0.00001 -0.00001 -0.00002 2.15087 A12 1.92904 0.00000 0.00001 0.00000 0.00001 1.92905 A13 2.14426 0.00000 -0.00001 0.00001 0.00000 2.14426 A14 2.20987 0.00000 0.00000 0.00000 -0.00001 2.20986 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90277 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85841 A18 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89776 0.00000 0.00002 0.00000 0.00002 1.89778 A21 1.91467 0.00000 0.00001 0.00000 0.00001 1.91468 A22 1.92936 0.00000 -0.00001 -0.00001 -0.00002 1.92934 A23 1.86860 0.00000 0.00001 0.00002 0.00003 1.86863 A24 1.91567 0.00000 -0.00002 0.00000 -0.00001 1.91565 A25 1.90766 0.00000 0.00001 -0.00001 0.00000 1.90766 A26 1.92728 0.00000 -0.00001 0.00001 0.00000 1.92728 A27 1.94337 0.00000 -0.00002 -0.00001 -0.00003 1.94333 A28 1.92683 0.00000 0.00000 0.00001 0.00001 1.92684 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91508 0.00000 0.00001 -0.00001 0.00000 1.91508 A31 1.90281 0.00000 0.00001 0.00000 0.00001 1.90283 A32 1.88969 0.00000 -0.00001 0.00001 0.00001 1.88969 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00001 -0.00001 -0.00001 1.92846 A36 1.89917 0.00000 0.00000 0.00001 0.00001 1.89918 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00001 1.89131 A39 1.98457 0.00000 -0.00001 0.00001 0.00000 1.98456 A40 2.14459 0.00001 0.00002 0.00000 0.00003 2.14462 A41 2.15395 0.00000 -0.00001 -0.00001 -0.00003 2.15392 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00001 2.11060 A44 2.24635 0.00000 0.00000 -0.00001 -0.00001 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 -0.00002 0.00000 -0.00002 2.08169 A47 2.20849 0.00000 0.00002 0.00000 0.00002 2.20850 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09041 0.00000 0.00001 0.00000 0.00000 2.09041 A50 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09974 0.00000 -0.00001 -0.00001 -0.00001 2.09972 A53 2.07679 0.00000 0.00001 0.00001 0.00002 2.07681 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A56 2.09473 0.00000 0.00000 0.00000 -0.00001 2.09472 A57 2.09194 0.00000 0.00002 0.00000 0.00002 2.09196 A58 2.09378 0.00000 -0.00002 0.00000 -0.00002 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 -0.00001 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00001 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 -0.00001 2.10611 A64 2.08469 0.00000 0.00000 -0.00001 -0.00001 2.08468 A65 2.09236 0.00000 0.00000 0.00001 0.00002 2.09238 A66 2.09866 0.00001 0.00001 0.00000 0.00001 2.09866 A67 2.13998 0.00000 -0.00001 0.00000 -0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00001 2.04410 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 -0.00001 -0.00001 2.13751 A75 2.06263 0.00000 0.00000 0.00000 0.00001 2.06264 A76 2.10127 0.00000 0.00001 -0.00001 0.00000 2.10127 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05134 0.00000 0.00001 0.00000 0.00001 2.05135 A83 2.14759 0.00000 -0.00001 0.00000 -0.00001 2.14759 A84 3.14074 0.00001 0.00007 0.00000 0.00007 3.14081 A85 3.14274 0.00000 -0.00001 0.00002 0.00001 3.14276 D1 -0.00011 0.00000 0.00003 -0.00001 0.00003 -0.00008 D2 3.12831 0.00000 -0.00008 -0.00004 -0.00012 3.12819 D3 0.00822 0.00000 -0.00001 0.00001 0.00000 0.00822 D4 -3.11211 0.00000 0.00001 0.00002 0.00002 -3.11209 D5 1.24439 0.00000 0.00002 0.00000 0.00002 1.24441 D6 -0.87056 0.00000 0.00004 0.00001 0.00005 -0.87051 D7 -2.97058 0.00000 0.00004 0.00000 0.00005 -2.97054 D8 0.00566 0.00000 0.00001 0.00001 0.00001 0.00567 D9 3.08521 0.00000 -0.00001 -0.00006 -0.00006 3.08514 D10 -0.00701 0.00000 0.00000 -0.00002 -0.00002 -0.00703 D11 3.14058 0.00000 0.00007 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-3.13918 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13902 0.00000 -0.00001 0.00001 0.00000 3.13902 D87 -3.11525 0.00000 -0.00001 0.00000 -0.00001 -3.11526 D88 0.01649 0.00000 -0.00001 0.00000 -0.00001 0.01648 D89 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00107 0.00000 0.00002 0.00001 0.00003 0.00111 D91 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00713 D92 -3.13070 0.00000 0.00002 0.00001 0.00003 -3.13067 D93 3.14069 0.00000 0.00001 0.00001 0.00001 3.14070 D94 0.00184 0.00000 0.00000 -0.00002 -0.00002 0.00182 D95 -0.00467 0.00000 -0.00001 -0.00002 -0.00003 -0.00470 D96 3.13967 0.00000 -0.00002 -0.00004 -0.00006 3.13961 D97 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D98 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00002 0.00003 3.13881 D100 0.00308 0.00000 0.00000 0.00002 0.00002 0.00311 D101 -3.10859 0.00000 -0.00007 0.00000 -0.00007 -3.10866 D102 0.02613 0.00000 -0.00005 0.00002 -0.00004 0.02609 D103 0.00137 0.00000 -0.00003 -0.00001 -0.00004 0.00132 D104 3.13608 0.00000 -0.00001 0.00000 -0.00001 3.13607 D105 -0.02363 0.00000 0.00004 -0.00002 0.00002 -0.02361 D106 3.10724 0.00000 0.00006 -0.00001 0.00005 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00190 0.00000 0.00002 0.00001 0.00002 -0.00188 D109 3.13977 0.00000 0.00004 0.00000 0.00004 3.13981 D110 0.00008 0.00000 0.00001 0.00001 0.00002 0.00010 D111 0.00511 0.00000 0.00002 -0.00002 0.00000 0.00512 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13459 D113 -3.14076 0.00000 -0.00001 0.00001 0.00001 -3.14075 D114 -0.00010 0.00000 -0.00002 0.00003 0.00001 -0.00009 D115 -0.00107 0.00000 0.00001 0.00001 0.00002 -0.00105 D116 3.13959 0.00000 0.00000 0.00002 0.00002 3.13961 D117 0.00056 0.00000 -0.00003 -0.00001 -0.00004 0.00053 D118 3.14123 0.00000 -0.00001 0.00002 0.00000 3.14124 D119 -3.14009 0.00000 -0.00001 -0.00003 -0.00004 -3.14012 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13200 0.00000 0.00003 0.00002 0.00005 3.13205 D122 0.00094 0.00000 0.00001 0.00000 0.00002 0.00096 D123 -0.00869 0.00000 0.00001 -0.00001 0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 -0.00002 -0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000709 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-3.112412D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991745 7.925929 6.672893 2 9 0 -2.016749 10.808349 2.836395 3 9 0 2.401868 9.484283 -0.008792 4 8 0 1.073572 8.395255 4.460038 5 7 0 1.118769 11.162831 5.088377 6 7 0 2.141181 10.899792 5.933238 7 7 0 2.716542 12.529733 4.474494 8 7 0 -0.509310 7.358316 6.484918 9 7 0 3.786511 4.284486 11.984567 10 6 0 3.070472 11.743973 5.525895 11 6 0 1.482610 12.129707 4.227179 12 6 0 -0.105880 10.394666 5.141442 13 6 0 -0.065404 9.168614 4.188112 14 6 0 -1.363869 8.315566 4.368400 15 6 0 -1.368216 7.099386 3.431074 16 6 0 -1.496608 7.856863 5.797063 17 6 0 -2.208027 7.236935 8.038248 18 6 0 -0.889350 7.009140 7.764319 19 6 0 2.996804 4.747791 11.272905 20 6 0 0.111173 6.432828 8.681794 21 6 0 -0.107166 6.404004 10.064362 22 6 0 0.833315 5.849477 10.917515 23 6 0 2.017805 5.320451 10.392544 24 6 0 2.251779 5.352476 9.013729 25 6 0 1.302061 5.905802 8.169138 26 6 0 0.056828 9.654406 2.746437 27 6 0 1.182341 9.332475 1.990252 28 6 0 1.304668 9.809495 0.695300 29 6 0 0.340823 10.608731 0.103111 30 6 0 -0.787661 10.936407 0.846304 31 6 0 -0.908126 10.458258 2.139704 32 1 0 4.036044 11.799314 6.008074 33 1 0 0.825555 12.505689 3.456168 34 1 0 0.919314 7.960366 5.317178 35 1 0 -2.220468 8.950638 4.131635 36 1 0 -2.756229 7.023374 8.943608 37 1 0 -1.010062 6.833085 10.484868 38 1 0 0.659147 5.832492 11.987200 39 1 0 3.171006 4.943598 8.610161 40 1 0 1.477412 5.927470 7.100067 41 1 0 1.958743 8.715664 2.422307 42 1 0 0.471831 10.964704 -0.911468 43 1 0 -1.573624 11.558312 0.434824 44 1 0 -0.944884 11.045816 4.893621 45 1 0 -0.215936 10.058888 6.173024 46 1 0 -0.485605 6.482563 3.612289 47 1 0 -2.261810 6.493559 3.598197 48 1 0 -1.360806 7.421053 2.387252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896701 0.000000 3 F 8.727224 5.419633 0.000000 4 O 4.652288 4.243739 4.787567 0.000000 5 N 5.466676 3.876668 5.517699 2.838367 0.000000 6 N 5.978117 5.185285 6.113865 3.095612 1.352149 7 N 7.655880 5.296279 5.428964 4.448985 2.190468 8 N 2.553429 5.242788 7.427178 2.771443 4.367528 9 N 9.349799 12.646251 13.145181 8.993164 10.098808 10 C 7.255587 5.829976 6.015480 4.041976 2.082857 11 C 6.608564 3.990712 5.078067 3.763997 1.344951 12 C 4.094902 3.022548 5.800217 2.419311 1.446602 13 C 4.035080 2.885068 4.878635 1.403315 2.487898 14 C 2.848242 2.997875 5.891221 2.440464 3.845618 15 C 3.718657 3.811909 5.633289 2.949639 5.044138 16 C 1.734151 4.212763 7.180151 2.946748 4.274559 17 C 1.718464 6.312753 9.542356 4.991410 5.931439 18 C 2.540035 6.323721 8.796573 4.085663 5.333512 19 C 8.192887 11.534331 12.250102 7.963540 9.106489 20 C 3.986619 7.605388 9.491309 4.754004 6.025016 21 C 4.705222 8.676882 10.828288 6.063635 6.993553 22 C 6.079436 9.900392 11.621375 6.945337 7.892532 23 C 6.761650 10.173006 11.210388 6.748379 7.942031 24 C 6.292592 9.281506 9.924730 5.602034 7.102981 25 C 4.975583 7.967911 8.994089 4.472918 6.095985 26 C 5.262935 2.374742 3.622077 2.357044 2.981232 27 C 6.428723 3.623305 2.346587 2.643871 3.598975 28 C 7.598592 4.076004 1.343636 4.028242 4.600565 29 C 7.839992 3.615085 2.350492 4.941580 5.075934 30 C 6.918822 2.342545 3.607346 4.793820 4.656277 31 C 5.594994 1.355355 4.064570 3.683349 3.646834 32 H 8.052013 6.904916 6.650758 4.770773 3.124331 33 H 6.774460 3.368052 4.860001 4.238507 2.133858 34 H 4.139509 4.783906 5.734653 0.973453 3.216817 35 H 2.846557 2.273816 6.228475 3.356634 4.118210 36 H 2.454836 7.222944 10.621088 6.054075 6.856641 37 H 4.433118 8.678438 11.348437 6.563572 7.238836 38 H 6.778890 10.754385 12.660035 7.962265 8.730265 39 H 7.115251 9.728539 9.772193 5.791086 7.435959 40 H 4.914232 7.362815 8.002588 3.636317 5.620011 41 H 6.572556 4.511689 2.587929 2.244670 3.715119 42 H 8.874291 4.501550 2.594516 5.984750 6.037873 43 H 7.356546 2.554672 4.505877 5.763239 5.390819 44 H 4.133902 2.331837 6.137816 3.359707 2.076123 45 H 3.536170 3.864934 6.737798 2.713821 2.043670 46 H 4.210858 4.653905 5.519063 2.609234 5.163115 47 H 3.469617 4.388372 6.610953 3.934970 5.954079 48 H 4.613196 3.479334 4.914841 3.342410 5.238823 6 7 8 9 10 6 N 0.000000 7 N 2.261787 0.000000 8 N 4.457746 6.418058 0.000000 9 N 9.115260 11.204022 7.625526 0.000000 10 C 1.319906 1.359458 5.741825 9.892983 0.000000 11 C 2.203871 1.320520 5.641924 11.270871 2.087285 12 C 2.435442 3.601304 3.344713 9.965609 3.472412 13 C 3.303249 4.372454 2.957964 9.973799 4.272686 14 C 4.627345 5.866874 2.475126 10.039025 5.723386 15 C 5.746284 6.874783 3.182881 10.375795 6.757397 16 C 4.744626 6.429272 1.302479 8.885856 6.003447 17 C 6.063267 8.060113 2.305039 7.760469 7.381590 18 C 5.260622 7.369012 1.379572 6.862791 6.565773 19 C 8.190925 10.337096 6.483247 1.159634 9.054288 20 C 5.623989 7.852488 2.463289 5.388116 6.850212 21 C 6.506409 8.760394 3.726238 4.831176 7.694826 22 C 7.215206 9.470209 4.871052 3.508442 8.295753 23 C 7.143506 9.353357 5.080231 2.595396 8.127363 24 C 6.346210 8.504921 4.247575 3.510253 7.327106 25 C 5.535639 7.715413 2.868354 4.833080 6.648176 26 C 4.006397 4.281094 4.423662 11.317668 4.601491 27 C 4.350057 4.329860 5.192399 11.495661 4.677727 28 C 5.415210 4.865736 6.543583 12.811433 5.494990 29 C 6.108714 5.333225 7.212170 13.893806 6.176273 30 C 5.869953 5.289791 6.683875 13.756162 6.118490 31 C 4.887139 4.783354 5.352530 12.533013 5.380390 32 H 2.098868 2.150922 6.372604 9.604862 1.080689 33 H 3.231974 2.147882 6.119693 12.210202 3.147003 34 H 3.242331 4.981893 1.940889 8.135539 4.357376 35 H 5.105777 6.107498 3.316849 10.932763 6.143348 36 H 6.933511 8.957912 3.347534 7.717278 8.241072 37 H 6.869190 9.080967 4.065245 5.634852 8.084491 38 H 8.032709 10.272617 5.828253 3.489518 9.083422 39 H 6.610801 8.652151 4.887969 3.492834 7.467791 40 H 5.150346 7.212416 2.524439 5.647094 6.232782 41 H 4.138881 4.396914 4.943530 10.696397 4.476478 42 H 7.045633 6.041244 8.287050 14.896984 6.985687 43 H 6.668282 5.972279 7.441530 14.664111 6.893554 44 H 3.259743 3.972873 4.039753 10.880404 4.124352 45 H 2.514084 4.193984 2.734307 9.117968 3.749502 46 H 5.639035 6.896768 3.003248 9.652852 6.632496 47 H 6.652341 7.873200 3.486004 10.573240 7.727620 48 H 6.077792 6.861483 4.185672 11.333198 6.940817 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341548 1.553602 0.000000 14 C 4.761308 2.550057 1.564036 0.000000 15 C 5.836534 3.921445 2.559714 1.535479 0.000000 16 C 5.440356 2.967223 2.521460 1.506355 2.487602 17 C 7.216943 4.773025 4.811005 3.917120 4.685110 18 C 6.660162 4.353745 4.258106 3.669357 4.360558 19 C 10.316382 8.894306 8.894666 8.911604 9.277808 20 C 7.360629 5.317646 5.263923 4.932122 5.495722 21 C 8.329693 6.337234 6.494238 6.138189 6.787807 22 C 9.199101 7.409712 7.557064 7.334856 7.902899 23 C 9.201312 7.604720 7.592305 7.529725 7.943036 24 C 8.332680 6.780623 6.574103 6.590289 6.879106 25 C 7.369439 5.594563 5.325830 5.230656 5.568148 26 C 3.217541 2.512073 1.526225 2.538038 3.004597 27 C 3.594233 3.566197 2.532648 3.629446 3.683475 28 C 4.229565 4.701091 3.806253 4.779600 4.687585 29 C 4.541474 5.062623 4.350425 5.133933 5.129489 30 C 4.243631 4.382524 3.848951 4.427864 4.662704 31 C 3.587048 3.107745 2.563072 3.125046 3.627856 32 H 3.130619 4.458657 5.201414 6.632050 7.611588 33 H 1.080528 2.857296 3.530668 4.814860 5.834499 34 H 4.346126 2.647211 1.924662 2.497854 3.087308 35 H 4.881434 2.752528 2.166796 1.092307 2.155053 36 H 8.141689 5.731180 5.870037 4.953883 5.685102 37 H 8.568914 6.484952 6.782051 6.303500 7.067900 38 H 10.027509 8.262149 8.513546 8.264646 8.883835 39 H 8.584951 7.244593 6.919510 7.065961 7.216294 40 H 6.835295 5.128242 4.622205 4.608459 4.788789 41 H 3.891010 3.804657 2.724042 3.871319 3.833878 42 H 5.365128 6.107079 5.433256 6.185849 6.097878 43 H 4.903979 5.065629 4.698144 5.102197 5.376033 44 H 2.740746 1.090568 2.189775 2.811702 4.229960 45 H 3.310538 1.090422 2.180624 2.759274 4.195795 46 H 6.011838 4.217470 2.779031 2.168629 1.091929 47 H 6.795769 4.716809 3.511143 2.172377 1.092460 48 H 5.800153 4.242968 2.824028 2.173732 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431735 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735757 6.614312 5.703163 0.000000 20 C 3.596458 2.537603 1.474768 4.228484 0.000000 21 C 4.717117 3.035216 2.503638 3.719980 1.399999 22 C 5.973037 4.411913 3.775584 2.453712 2.420792 23 C 6.316877 5.203199 4.267410 1.435763 2.792722 24 C 5.537988 4.938889 3.764606 2.454502 2.420648 25 C 4.155229 3.756297 2.486667 3.721091 1.399567 26 C 3.866606 6.243156 5.750810 10.267375 6.753516 27 C 4.883237 7.243213 6.559697 10.510911 7.371030 28 C 6.139048 8.536743 7.913705 11.847780 8.752737 29 C 6.585592 8.990664 8.553624 12.890662 9.543831 30 C 5.873347 8.211430 7.955670 12.701777 9.082127 31 C 4.526570 6.845399 6.597958 11.457455 7.748677 32 H 6.796888 7.995332 7.091521 8.861289 7.166070 33 H 5.699458 7.613005 7.191183 11.225003 8.043454 34 H 2.465296 4.208068 3.188196 7.078650 3.782474 35 H 2.119897 4.265976 4.328704 9.791914 5.699110 36 H 3.490285 1.079727 2.208204 6.610696 2.939266 37 H 4.822900 2.753937 2.728911 4.585240 2.160659 38 H 6.860259 5.078127 4.649201 2.674218 3.403879 39 H 6.179584 5.875413 4.633400 2.675610 3.403750 40 H 3.776927 4.022107 2.685666 4.594864 2.150315 41 H 4.905708 7.147545 6.289749 9.754726 6.914191 42 H 7.651001 10.058594 9.631644 13.909868 10.615962 43 H 6.516154 8.768627 8.653594 13.591762 9.855031 44 H 3.360064 5.098214 4.953660 9.792716 6.061779 45 H 2.574953 3.925673 3.505235 8.033570 4.421452 46 H 2.772014 4.808837 4.204716 8.591952 5.104752 47 H 2.697989 4.502172 4.416565 9.465827 5.610499 48 H 3.440230 5.717118 5.413390 10.251338 6.539463 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407756 1.399456 0.000000 24 C 2.788219 2.425582 1.398893 0.000000 25 C 2.413711 2.788632 2.408000 1.386171 0.000000 26 C 8.008997 9.046929 9.005085 7.912229 6.708824 27 C 8.685046 9.589009 9.348414 8.143299 7.066473 28 C 10.068266 10.972583 10.709651 9.484636 8.431908 29 C 10.821597 11.825581 11.689766 10.520413 9.386283 30 C 10.294578 11.398846 11.425423 10.350136 9.126763 31 C 8.937490 10.065954 10.152217 9.127225 7.871712 32 H 7.920166 8.352283 8.079142 7.333436 6.846776 33 H 9.042608 9.998845 10.057953 9.170009 8.123894 34 H 5.100166 5.985568 5.825391 4.716042 3.535732 35 H 6.793279 8.061696 8.386906 7.535424 6.162845 36 H 2.942320 4.261358 5.271694 5.279864 4.280010 37 H 1.084507 2.133707 3.385935 3.872474 3.401231 38 H 2.147363 1.083905 2.156633 3.407114 3.872508 39 H 3.872195 3.407242 2.156103 1.083986 2.147858 40 H 3.394852 3.872189 3.391298 2.142981 1.083573 41 H 8.246986 9.036049 8.663467 7.405657 6.430601 42 H 11.899751 12.892674 12.729034 11.540141 10.427807 43 H 11.020227 12.176656 12.286800 11.258052 10.002002 44 H 6.998911 8.151762 8.473222 7.720627 6.495961 45 H 5.339712 6.428862 6.726570 6.025740 4.851485 46 H 6.463639 7.450279 7.320480 6.160027 4.928820 47 H 6.816290 7.972895 8.115075 7.141607 5.825817 48 H 7.845000 8.947033 8.939365 7.825598 6.543474 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405893 1.385429 0.000000 29 C 2.824635 2.428639 1.385086 0.000000 30 C 2.442784 2.786058 2.381296 1.390390 0.000000 31 C 1.394790 2.379028 2.720966 2.393790 1.384204 32 H 5.574322 5.511062 6.296456 7.066876 7.117345 33 H 3.037182 3.513616 3.888625 3.882835 3.446230 34 H 3.197243 3.608365 4.992948 5.876647 5.635538 35 H 2.756835 4.038617 4.997261 5.053562 4.097513 36 H 7.296612 8.318259 9.606661 10.030000 9.206162 37 H 8.305505 9.122065 10.490597 11.129298 10.478007 38 H 10.018060 10.604838 11.989173 12.811923 12.339480 39 H 8.140827 8.187809 9.476560 10.605356 10.576496 40 H 5.904422 6.147465 7.491395 8.494906 8.326437 41 H 2.145594 1.081631 2.146353 3.402945 3.867585 42 H 3.907605 3.404258 2.147051 1.083166 2.162610 43 H 3.409807 3.868985 3.377983 2.162601 1.083430 44 H 2.747698 3.986248 4.920861 4.979264 4.051846 45 H 3.461142 4.469724 5.690333 6.120143 5.428706 46 H 3.332344 3.679001 4.773089 5.479286 5.251536 47 H 4.011550 4.744166 5.669393 5.993661 5.430003 48 H 2.669563 3.206047 3.958801 4.274825 3.880815 31 32 33 34 35 31 C 0.000000 32 H 6.419310 0.000000 33 H 2.988429 4.161542 0.000000 34 H 4.435690 4.992881 4.912444 0.000000 35 H 2.821870 7.126003 4.730000 3.499197 0.000000 36 H 7.842641 8.806926 8.543826 5.247720 5.211187 37 H 9.099123 8.376652 9.216862 5.630122 6.805342 38 H 10.992144 9.097052 10.832256 7.006050 8.928881 39 H 9.429613 7.383765 9.447222 5.001474 8.073509 40 H 7.129098 6.497507 7.548237 2.760948 5.623650 41 H 3.366814 5.165443 4.088676 3.167201 4.521373 42 H 3.386801 7.828170 4.644997 6.929813 6.061173 43 H 2.135327 7.911230 3.972669 6.557235 4.569987 44 H 2.816138 5.159400 2.707758 3.629688 2.568561 45 H 4.111726 4.597350 3.801690 2.534771 3.068165 46 H 4.260655 7.379223 6.166163 2.657883 3.061186 47 H 4.436046 8.580298 6.760008 3.902047 2.514658 48 H 3.080716 7.836167 5.637045 3.751569 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336834 0.000000 38 H 4.727203 2.458545 0.000000 39 H 6.290371 4.956411 4.301623 0.000000 40 H 4.745879 4.297038 4.956072 2.473186 0.000000 41 H 8.223270 8.795613 10.074166 7.347626 5.466914 42 H 11.094006 12.212401 13.883455 11.584501 9.516807 43 H 9.714094 11.119746 13.085399 11.536988 9.243412 44 H 5.988606 7.000957 8.948214 8.245622 6.077285 45 H 4.831519 5.443202 7.241053 6.601303 4.560203 46 H 5.819893 6.901468 8.477746 6.381061 4.040564 47 H 5.394309 7.007738 8.907546 7.552328 5.154157 48 H 6.714995 8.126507 9.937945 8.087008 5.700605 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950590 2.519674 0.000000 44 H 4.468562 5.976011 4.531979 0.000000 45 H 4.538872 7.175203 6.084285 1.772643 0.000000 46 H 3.518186 6.439771 6.086320 4.761934 4.406834 47 H 4.912590 6.913827 6.011011 4.912786 4.850455 48 H 3.563236 5.176637 4.579757 4.426486 4.754048 46 47 48 46 H 0.000000 47 H 1.776295 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322698 0.0729759 0.0655148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5499989210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075455407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000215 0.000032 -0.000047 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2407 73. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001354 0.000001416 0.000001558 2 9 -0.000000513 0.000002513 0.000002078 3 9 -0.000000673 -0.000000278 -0.000001225 4 8 0.000000421 0.000001234 -0.000004117 5 7 -0.000000609 0.000001585 -0.000002893 6 7 -0.000002786 -0.000001487 -0.000002265 7 7 0.000000505 -0.000003504 -0.000001858 8 7 -0.000002984 -0.000001196 0.000005268 9 7 0.000000742 -0.000002260 -0.000001316 10 6 0.000007761 0.000001817 0.000000800 11 6 -0.000000763 0.000000204 0.000005241 12 6 -0.000001690 0.000001830 0.000002039 13 6 -0.000002643 -0.000000543 0.000000374 14 6 -0.000000401 0.000001805 -0.000003592 15 6 0.000000370 0.000002021 -0.000000136 16 6 0.000002615 0.000001258 0.000000015 17 6 0.000002037 0.000000871 0.000001827 18 6 0.000002062 -0.000001450 -0.000002281 19 6 -0.000004961 -0.000002003 -0.000004327 20 6 -0.000001064 -0.000001551 -0.000002866 21 6 0.000000066 -0.000000716 -0.000000519 22 6 -0.000002225 -0.000000044 0.000000222 23 6 0.000006559 -0.000002792 0.000000419 24 6 0.000002019 -0.000000196 0.000000765 25 6 -0.000004667 0.000001426 -0.000001816 26 6 0.000004925 -0.000003394 0.000004182 27 6 -0.000001343 -0.000001551 0.000002231 28 6 -0.000003670 0.000004417 -0.000001714 29 6 0.000003182 -0.000000749 -0.000000944 30 6 -0.000000091 0.000000943 -0.000003212 31 6 -0.000003036 0.000000957 0.000001062 32 1 0.000002680 -0.000000655 0.000001878 33 1 0.000002001 -0.000001501 0.000002131 34 1 0.000001748 -0.000001884 0.000001560 35 1 0.000000044 0.000000633 0.000001276 36 1 -0.000000409 0.000000744 0.000000812 37 1 0.000000167 -0.000000919 0.000000797 38 1 -0.000000211 -0.000001087 -0.000000764 39 1 -0.000000713 -0.000003308 -0.000002481 40 1 -0.000000087 -0.000001887 -0.000000319 41 1 -0.000000688 0.000000239 0.000000101 42 1 -0.000000672 0.000001740 0.000002175 43 1 -0.000000375 0.000002997 0.000000705 44 1 0.000003359 -0.000000212 0.000001952 45 1 0.000002011 0.000001853 -0.000001499 46 1 -0.000002722 0.000001412 -0.000000382 47 1 -0.000002372 0.000000492 0.000000392 48 1 -0.000001551 0.000000760 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007761 RMS 0.000002184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005666 RMS 0.000001382 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= -1.49D-09 DEPred=-3.11D-09 R= 4.77D-01 Trust test= 4.77D-01 RLast= 6.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00002 0.00199 0.00294 0.00402 Eigenvalues --- 0.00544 0.00578 0.00732 0.00895 0.00985 Eigenvalues --- 0.01046 0.01290 0.01450 0.01589 0.01682 Eigenvalues --- 0.01703 0.01811 0.01922 0.02014 0.02031 Eigenvalues --- 0.02100 0.02131 0.02179 0.02200 0.02223 Eigenvalues --- 0.02276 0.02335 0.02398 0.02522 0.02749 Eigenvalues --- 0.02807 0.02983 0.03230 0.03740 0.04355 Eigenvalues --- 0.04408 0.04597 0.04825 0.05074 0.05228 Eigenvalues --- 0.05449 0.05476 0.05601 0.06017 0.06222 Eigenvalues --- 0.06787 0.07578 0.07881 0.08528 0.09531 Eigenvalues --- 0.10388 0.12227 0.12522 0.12930 0.13239 Eigenvalues --- 0.13732 0.13965 0.14313 0.14426 0.14893 Eigenvalues --- 0.15182 0.15464 0.15617 0.15674 0.16000 Eigenvalues --- 0.16315 0.16550 0.17580 0.18400 0.18876 Eigenvalues --- 0.19119 0.20432 0.20765 0.21084 0.21611 Eigenvalues --- 0.21904 0.22038 0.22299 0.22542 0.22839 Eigenvalues --- 0.23387 0.23647 0.24337 0.24782 0.25588 Eigenvalues --- 0.26386 0.27235 0.27901 0.28086 0.29366 Eigenvalues --- 0.30077 0.30328 0.31730 0.32508 0.32995 Eigenvalues --- 0.33360 0.33884 0.34083 0.34619 0.34637 Eigenvalues --- 0.34901 0.35167 0.35315 0.35485 0.35579 Eigenvalues --- 0.35714 0.35797 0.35880 0.35954 0.36357 Eigenvalues --- 0.36590 0.37212 0.37583 0.38049 0.38651 Eigenvalues --- 0.39368 0.39766 0.41116 0.41999 0.44406 Eigenvalues --- 0.44668 0.44963 0.45380 0.46027 0.46773 Eigenvalues --- 0.47498 0.47821 0.48195 0.48309 0.49837 Eigenvalues --- 0.50706 0.51413 0.53399 0.54188 0.57545 Eigenvalues --- 0.60259 0.62322 1.25833 Eigenvalue 1 is 1.40D-10 Eigenvector: D63 D65 D67 D35 D38 1 -0.23481 -0.21709 -0.19497 -0.19309 -0.18174 D16 D64 D93 D15 D66 1 0.17506 -0.17172 0.16396 0.16222 -0.15400 Eigenvalue 2 is 1.52D-05 Eigenvector: D76 D75 D74 D17 D18 1 0.33128 0.27491 0.26529 0.24093 0.23651 D19 D73 D33 D30 D36 1 0.22606 0.20892 0.17088 0.16990 0.15793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-9.41395802D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02883 0.02122 0.39250 0.49169 0.06577 Iteration 1 RMS(Cart)= 0.00018620 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 3.27707 0.00000 0.00001 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24744 R3 2.56125 0.00000 0.00000 0.00001 0.00001 2.56126 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 -0.00002 -0.00001 2.65187 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 -0.00001 -0.00002 2.55517 R8 2.54159 0.00000 -0.00001 -0.00001 -0.00002 2.54157 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73367 R10 2.49426 0.00000 0.00001 0.00001 0.00002 2.49428 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00001 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00001 0.00001 2.46134 R14 2.60701 0.00000 -0.00001 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 -0.00001 -0.00001 2.19138 R16 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R17 2.04190 0.00000 -0.00001 -0.00001 -0.00001 2.04189 R18 2.93588 0.00000 0.00001 0.00002 0.00003 2.93591 R19 2.06088 0.00000 -0.00001 -0.00002 -0.00003 2.06085 R20 2.06060 0.00000 -0.00001 0.00000 -0.00001 2.06059 R21 2.95560 0.00000 0.00000 -0.00002 -0.00002 2.95558 R22 2.88415 0.00000 -0.00001 0.00004 0.00004 2.88419 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84660 0.00000 0.00001 0.00001 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 0.00000 0.00001 0.00000 2.06345 R27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 -0.00001 0.00000 2.04038 R31 2.78691 0.00000 -0.00001 0.00001 0.00000 2.78691 R32 2.71320 0.00000 -0.00001 0.00000 -0.00002 2.71318 R33 2.64562 0.00000 0.00000 0.00001 0.00002 2.64563 R34 2.64480 0.00000 0.00000 0.00002 0.00002 2.64482 R35 2.61839 0.00000 0.00000 -0.00003 -0.00003 2.61837 R36 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64459 0.00000 0.00001 0.00002 0.00002 2.64461 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64354 R40 2.61948 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00001 0.00001 2.04845 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 -0.00001 -0.00001 2.63359 R44 2.63577 0.00000 0.00001 0.00004 0.00005 2.63582 R45 2.61808 0.00000 0.00001 0.00001 0.00001 2.61810 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61743 0.00000 -0.00001 -0.00001 -0.00002 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62746 R49 2.04689 0.00000 0.00000 -0.00001 -0.00001 2.04688 R50 2.61577 0.00000 0.00001 -0.00001 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00001 0.00001 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 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0.00000 -0.00002 -0.00006 -0.00008 3.13197 D122 0.00096 0.00000 -0.00001 -0.00005 -0.00006 0.00090 D123 -0.00868 0.00000 0.00000 -0.00007 -0.00007 -0.00874 D124 -3.13977 0.00000 0.00002 -0.00005 -0.00004 -3.13981 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001050 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-1.613356D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991824 7.925926 6.672913 2 9 0 -2.016664 10.808547 2.836470 3 9 0 2.401869 9.484340 -0.008772 4 8 0 1.073477 8.395054 4.459978 5 7 0 1.118889 11.162632 5.088346 6 7 0 2.141340 10.899551 5.933133 7 7 0 2.716592 12.529599 4.474482 8 7 0 -0.509409 7.358199 6.484871 9 7 0 3.786681 4.285042 11.984621 10 6 0 3.070608 11.743787 5.525817 11 6 0 1.482631 12.129608 4.227233 12 6 0 -0.105778 10.394513 5.141530 13 6 0 -0.065443 9.168503 4.188117 14 6 0 -1.363955 8.315539 4.368386 15 6 0 -1.368379 7.099398 3.431002 16 6 0 -1.496704 7.856809 5.797048 17 6 0 -2.208113 7.236825 8.038224 18 6 0 -0.889444 7.009024 7.764267 19 6 0 2.996883 4.748169 11.272954 20 6 0 0.111104 6.432750 8.681742 21 6 0 -0.107295 6.403869 10.064308 22 6 0 0.833212 5.849455 10.917480 23 6 0 2.017850 5.320688 10.392552 24 6 0 2.251914 5.352814 9.013747 25 6 0 1.302104 5.905924 8.169112 26 6 0 0.056818 9.654376 2.746450 27 6 0 1.182317 9.332451 1.990253 28 6 0 1.304680 9.809566 0.695331 29 6 0 0.340875 10.608848 0.103161 30 6 0 -0.787604 10.936540 0.846361 31 6 0 -0.908089 10.458349 2.139744 32 1 0 4.036220 11.799088 6.007939 33 1 0 0.825542 12.505619 3.456275 34 1 0 0.919256 7.960186 5.317133 35 1 0 -2.220538 8.950651 4.131673 36 1 0 -2.756288 7.023253 8.943595 37 1 0 -1.010277 6.832789 10.484779 38 1 0 0.658988 5.832398 11.987158 39 1 0 3.171252 4.944141 8.610211 40 1 0 1.477510 5.927632 7.100051 41 1 0 1.958694 8.715605 2.422286 42 1 0 0.471904 10.964880 -0.911388 43 1 0 -1.573544 11.558503 0.434912 44 1 0 -0.944798 11.045680 4.893878 45 1 0 -0.215698 10.058672 6.173102 46 1 0 -0.485770 6.482559 3.612176 47 1 0 -2.261968 6.493575 3.598139 48 1 0 -1.360995 7.421077 2.387178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896808 0.000000 3 F 8.727284 5.419627 0.000000 4 O 4.652294 4.243783 4.787577 0.000000 5 N 5.466725 3.876598 5.517547 2.838380 0.000000 6 N 5.978218 5.185229 6.113668 3.095646 1.352140 7 N 7.655907 5.296113 5.428832 4.449101 2.190452 8 N 2.553441 5.242857 7.427208 2.771424 4.367533 9 N 9.349782 12.646090 13.145033 8.992994 10.098365 10 C 7.255686 5.829889 6.015313 4.042099 2.082866 11 C 6.608558 3.990551 5.078010 3.764103 1.344941 12 C 4.094913 3.022617 5.800200 2.419296 1.446598 13 C 4.035086 2.885126 4.878653 1.403307 2.487892 14 C 2.848262 2.997980 5.891269 2.440449 3.845621 15 C 3.718697 3.812024 5.633362 2.949606 5.044122 16 C 1.734157 4.212854 7.180201 2.946744 4.274582 17 C 1.718470 6.312852 9.542400 4.991410 5.931499 18 C 2.540032 6.323779 8.796594 4.085642 5.333518 19 C 8.192871 11.534214 12.250008 7.963410 9.106128 20 C 3.986619 7.605406 9.491303 4.753955 6.024941 21 C 4.705181 8.676895 10.828303 6.063626 6.993536 22 C 6.079390 9.900359 11.621363 6.945296 7.892418 23 C 6.761643 10.172918 11.210308 6.748259 7.941728 24 C 6.292630 9.281407 9.924608 5.601853 7.102570 25 C 4.975624 7.967873 8.994017 4.472775 6.095709 26 C 5.262972 2.374772 3.622074 2.357046 2.981160 27 C 6.428769 3.623316 2.346589 2.643879 3.598857 28 C 7.598653 4.075999 1.343635 4.028258 4.600423 29 C 7.840063 3.615086 2.350477 4.941603 5.075831 30 C 6.918893 2.342542 3.607336 4.793850 4.656208 31 C 5.595064 1.355361 4.064558 3.683378 3.646767 32 H 8.052141 6.904838 6.650562 4.770899 3.124347 33 H 6.774410 3.367840 4.859988 4.238589 2.133852 34 H 4.139548 4.783980 5.734671 0.973453 3.216809 35 H 2.846549 2.273960 6.228544 3.356636 4.118234 36 H 2.454851 7.223051 10.621130 6.054070 6.856704 37 H 4.433035 8.678485 11.348484 6.563607 7.238948 38 H 6.778826 10.754360 12.660042 7.962252 8.730207 39 H 7.115312 9.728402 9.772013 5.790846 7.435413 40 H 4.914323 7.362792 8.002498 3.636124 5.619679 41 H 6.572598 4.511699 2.587934 2.244671 3.714982 42 H 8.874361 4.501539 2.594510 5.984770 6.037757 43 H 7.356615 2.554656 4.505876 5.763270 5.390766 44 H 4.133781 2.331964 6.137910 3.359691 2.076126 45 H 3.536282 3.865087 6.737735 2.713741 2.043660 46 H 4.210905 4.653979 5.519095 2.609148 5.163051 47 H 3.469662 4.388541 6.611040 3.934918 5.954075 48 H 4.613241 3.479471 4.914955 3.342422 5.238833 6 7 8 9 10 6 N 0.000000 7 N 2.261776 0.000000 8 N 4.457809 6.418108 0.000000 9 N 9.114790 11.203571 7.625480 0.000000 10 C 1.319916 1.359461 5.741924 9.892512 0.000000 11 C 2.203867 1.320524 5.641941 11.270445 2.087307 12 C 2.435414 3.601294 3.344650 9.965178 3.472413 13 C 3.303256 4.372492 2.957936 9.973592 4.272745 14 C 4.627381 5.866892 2.475127 10.038974 5.723451 15 C 5.746299 6.874803 3.182911 10.375917 6.757456 16 C 4.744699 6.429309 1.302484 8.885817 6.003541 17 C 6.063391 8.060176 2.305045 7.760453 7.381720 18 C 5.260694 7.369052 1.379567 6.862770 6.565870 19 C 8.190552 10.336751 6.483215 1.159629 9.053932 20 C 5.623969 7.852463 2.463277 5.388091 6.850229 21 C 6.506468 8.760425 3.726232 4.831157 7.694913 22 C 7.215150 9.470146 4.871033 3.508441 8.295729 23 C 7.143205 9.353084 5.080202 2.595383 8.127091 24 C 6.345762 8.504534 4.247551 3.510234 7.326694 25 C 5.535362 7.715189 2.868335 4.833063 6.647952 26 C 4.006326 4.281051 4.423668 11.317484 4.601462 27 C 4.349923 4.329797 5.192417 11.495497 4.677649 28 C 5.415038 4.865599 6.543614 12.811275 5.494844 29 C 6.108581 5.333082 7.212207 13.893639 6.176142 30 C 5.869867 5.289658 6.683914 13.755993 6.118396 31 C 4.887072 4.783240 5.352570 12.532845 5.380323 32 H 2.098888 2.150943 6.372731 9.604369 1.080696 33 H 3.231967 2.147880 6.119675 12.209789 3.147017 34 H 3.242347 4.981968 1.940897 8.135368 4.357465 35 H 5.105825 6.107506 3.316836 10.932675 6.143409 36 H 6.933637 8.957970 3.347533 7.717259 8.241199 37 H 6.869405 9.081127 4.065241 5.634833 8.084728 38 H 8.032722 10.272611 5.828240 3.489525 9.083466 39 H 6.610172 8.651598 4.887945 3.492823 7.467182 40 H 5.149985 7.212136 2.524444 5.647070 6.232482 41 H 4.138723 4.396870 4.943549 10.696246 4.476399 42 H 7.045478 6.041073 8.287085 14.896814 6.985526 43 H 6.668209 5.972137 7.441568 14.663937 6.893461 44 H 3.259701 3.972868 4.039596 10.879879 4.124341 45 H 2.514019 4.193938 2.734231 9.117434 3.749453 46 H 5.639004 6.896766 3.003279 9.653018 6.632523 47 H 6.652364 7.873221 3.486010 10.573404 7.727680 48 H 6.077823 6.861526 4.185718 11.333322 6.940892 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341587 1.553616 0.000000 14 C 4.761314 2.550077 1.564027 0.000000 15 C 5.836545 3.921460 2.559700 1.535482 0.000000 16 C 5.440365 2.967208 2.521450 1.506363 2.487632 17 C 7.216964 4.773012 4.811002 3.917133 4.685139 18 C 6.660160 4.353667 4.258072 3.669352 4.360588 19 C 10.316045 8.893934 8.894499 8.911570 9.277931 20 C 7.360566 5.317490 5.263856 4.932112 5.495776 21 C 8.329669 6.337111 6.494195 6.138175 6.787844 22 C 9.198993 7.409511 7.556983 7.334831 7.902956 23 C 9.201033 7.604388 7.592154 7.529695 7.943143 24 C 8.332313 6.780229 6.573913 6.590267 6.879253 25 C 7.369209 5.594266 5.325686 5.230643 5.568262 26 C 3.217521 2.512101 1.526245 2.538063 3.004615 27 C 3.594212 3.566190 2.532664 3.629481 3.683522 28 C 4.229492 4.701090 3.806278 4.779652 4.687660 29 C 4.541398 5.062668 4.350466 5.133991 5.129553 30 C 4.243546 4.382597 3.849000 4.427922 4.662760 31 C 3.586957 3.107812 2.563120 3.125108 3.627915 32 H 3.130650 4.458659 5.201477 6.632130 7.611661 33 H 1.080522 2.857309 3.530692 4.814833 5.834480 34 H 4.346188 2.647164 1.924666 2.497889 3.087348 35 H 4.881430 2.752591 2.166813 1.092306 2.155052 36 H 8.141705 5.731168 5.870036 4.953900 5.685136 37 H 8.569000 6.484929 6.782052 6.303483 7.067891 38 H 10.027446 8.261984 8.513486 8.264621 8.883879 39 H 8.584455 7.244117 6.919274 7.065940 7.216480 40 H 6.835029 5.127926 4.622046 4.608472 4.788950 41 H 3.891001 3.804611 2.724042 3.871351 3.833934 42 H 5.365035 6.107116 5.433292 6.185904 6.097946 43 H 4.903883 5.065715 4.698192 5.102251 5.376083 44 H 2.740753 1.090552 2.189785 2.811673 4.229961 45 H 3.310514 1.090418 2.180629 2.759349 4.195841 46 H 6.011827 4.217428 2.778971 2.168612 1.091931 47 H 6.795782 4.716834 3.511130 2.172386 1.092454 48 H 5.800197 4.243035 2.824063 2.173765 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.431739 0.000000 18 C 2.226534 1.365955 0.000000 19 C 7.735729 6.614292 5.703147 0.000000 20 C 3.596449 2.537601 1.474771 4.228464 0.000000 21 C 4.717096 3.035171 2.503629 3.719958 1.400007 22 C 5.973006 4.411866 3.775566 2.453705 2.420785 23 C 6.316854 5.203191 4.267402 1.435755 2.792710 24 C 5.537985 4.938925 3.764619 2.454504 2.420651 25 C 4.155233 3.756334 2.486686 3.721090 1.399576 26 C 3.866631 6.243184 5.750808 10.267235 6.753482 27 C 4.883274 7.243246 6.559706 10.510795 7.371010 28 C 6.139099 8.536790 7.913727 11.847674 8.752729 29 C 6.585649 8.990723 8.553652 12.890547 9.543827 30 C 5.873404 8.211494 7.955701 12.701658 9.082125 31 C 4.526628 6.845462 6.597988 11.457333 7.748674 32 H 6.797006 7.995498 7.091654 8.860929 7.166125 33 H 5.699429 7.612983 7.191143 11.224670 8.043362 34 H 2.465333 4.208090 3.188192 7.078516 3.782428 35 H 2.119882 4.265969 4.328679 9.791844 5.699079 36 H 3.490290 1.079725 2.208195 6.610666 2.939252 37 H 4.822867 2.753849 2.728891 4.585214 2.160664 38 H 6.860226 5.078066 4.649182 2.674209 3.403876 39 H 6.179590 5.875469 4.633424 2.675632 3.403759 40 H 3.776968 4.022184 2.685714 4.594861 2.150338 41 H 4.905744 7.147575 6.289759 9.754624 6.914174 42 H 7.651055 10.058651 9.631670 13.909752 10.615956 43 H 6.516207 8.768690 8.653623 13.591637 9.855028 44 H 3.359943 5.098064 4.953462 9.792247 6.061515 45 H 2.574994 3.925713 3.505152 8.033094 4.421243 46 H 2.772042 4.808876 4.204757 8.592118 5.104825 47 H 2.698006 4.502186 4.416575 9.465978 5.610543 48 H 3.440275 5.717156 5.413431 10.251465 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385580 0.000000 23 C 2.407751 1.399469 0.000000 24 C 2.788236 2.425607 1.398899 0.000000 25 C 2.413736 2.788652 2.408003 1.386174 0.000000 26 C 8.008981 9.046875 9.004964 7.912073 6.708718 27 C 8.685047 9.588979 9.348314 8.143157 7.066380 28 C 10.068275 10.972561 10.709562 9.484510 8.431834 29 C 10.821606 11.825554 11.689672 10.520290 9.386214 30 C 10.294584 11.398812 11.425328 10.350017 9.126700 31 C 8.937494 10.065917 10.152119 9.127104 7.871646 32 H 7.920305 8.352304 8.078881 7.333013 6.846565 33 H 9.042546 9.998708 10.057672 9.169660 8.123664 34 H 5.100156 5.985522 5.825267 4.715859 3.535583 35 H 6.793235 8.061636 8.386844 7.535376 6.162814 36 H 2.942244 4.261283 5.271679 5.279903 4.280046 37 H 1.084502 2.133688 3.385928 3.872486 3.401249 38 H 2.147352 1.083907 2.156646 3.407137 3.872529 39 H 3.872218 3.407274 2.156122 1.083992 2.147862 40 H 3.394882 3.872208 3.391299 2.142977 1.083572 41 H 8.246995 9.036030 8.663376 7.405518 6.430507 42 H 11.899756 12.892643 12.728940 11.540019 10.427740 43 H 11.020227 12.176614 12.286701 11.257936 10.001942 44 H 6.998654 8.151433 8.472793 7.720169 6.495600 45 H 5.339552 6.428596 6.726142 6.025236 4.851092 46 H 6.463702 7.450369 7.320625 6.160212 4.928961 47 H 6.816304 7.972941 8.115205 7.141798 5.825953 48 H 7.845049 8.947099 8.939476 7.825742 6.543587 26 27 28 29 30 26 C 0.000000 27 C 1.393635 0.000000 28 C 2.405895 1.385437 0.000000 29 C 2.824656 2.428648 1.385077 0.000000 30 C 2.442812 2.786069 2.381289 1.390393 0.000000 31 C 1.394816 2.379032 2.720955 2.393790 1.384204 32 H 5.574293 5.510976 6.296293 7.066728 7.117243 33 H 3.037166 3.513617 3.888584 3.882784 3.446143 34 H 3.197263 3.608385 4.992976 5.876686 5.635588 35 H 2.756887 4.038672 4.997334 5.053649 4.097600 36 H 7.296642 8.318291 9.606709 10.030064 9.206233 37 H 8.305528 9.122102 10.490640 11.129341 10.478046 38 H 10.018025 10.604827 11.989167 12.811911 12.339459 39 H 8.140621 8.187610 9.476380 10.605180 10.576330 40 H 5.904306 6.147354 7.491309 8.494833 8.326376 41 H 2.145578 1.081625 2.146360 3.402948 3.867590 42 H 3.907620 3.404268 2.147048 1.083161 2.162602 43 H 3.409837 3.869001 3.377984 2.162615 1.083434 44 H 2.747801 3.986328 4.920968 4.979432 4.052038 45 H 3.461165 4.469683 5.690305 6.120184 5.428802 46 H 3.332312 3.678999 4.773119 5.479305 5.251550 47 H 4.011584 4.744219 5.669485 5.993757 5.430098 48 H 2.669625 3.206141 3.958920 4.274925 3.880899 31 32 33 34 35 31 C 0.000000 32 H 6.419244 0.000000 33 H 2.988317 4.161566 0.000000 34 H 4.435742 4.992980 4.912488 0.000000 35 H 2.821960 7.126078 4.729964 3.499234 0.000000 36 H 7.842711 8.807090 8.543800 5.247732 5.211188 37 H 9.099162 8.376954 9.216892 5.630158 6.805294 38 H 10.992121 9.097151 10.832155 7.006030 8.928819 39 H 9.429446 7.383109 9.446765 5.001238 8.073464 40 H 7.129034 6.497207 7.547985 2.760746 5.623652 41 H 3.366814 5.165355 4.088689 3.167211 4.521419 42 H 3.386792 7.827985 4.644934 6.929848 6.061257 43 H 2.135327 7.911129 3.972565 6.557287 4.570070 44 H 2.816302 5.159389 2.707809 3.629616 2.568582 45 H 4.111827 4.597296 3.801695 2.534648 3.068309 46 H 4.260671 7.379265 6.166125 2.657886 3.061172 47 H 4.436140 8.580371 6.759994 3.902060 2.514676 48 H 3.080807 7.836250 5.637063 3.751642 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.336681 0.000000 38 H 4.727105 2.458530 0.000000 39 H 6.290436 4.956428 4.301656 0.000000 40 H 4.745955 4.297066 4.956093 2.473176 0.000000 41 H 8.223295 8.795656 10.074169 7.347424 5.466792 42 H 11.094068 12.212439 13.883439 11.584327 9.516737 43 H 9.714168 11.119778 13.085368 11.536827 9.243361 44 H 5.988457 7.000779 8.947908 8.245106 6.076939 45 H 4.831562 5.443183 7.240837 6.600709 4.559789 46 H 5.819934 6.901481 8.477824 6.381292 4.040753 47 H 5.394332 7.007683 8.907569 7.552582 5.154355 48 H 6.715036 8.126513 9.938000 8.087188 5.700759 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950600 2.519677 0.000000 44 H 4.468589 5.976177 4.532183 0.000000 45 H 4.538769 7.175236 6.084411 1.772621 0.000000 46 H 3.518200 6.439796 6.086334 4.761884 4.406797 47 H 4.912640 6.913932 6.011108 4.912793 4.850522 48 H 3.563337 5.176737 4.579827 4.426569 4.754138 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774106 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322681 0.0729782 0.0655150 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5534037979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5109501576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000014 -0.000055 0.000104 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001832 -0.000003487 0.000000477 2 9 0.000003501 -0.000004390 0.000001899 3 9 0.000002025 0.000000022 -0.000000818 4 8 0.000007566 -0.000002051 -0.000006039 5 7 -0.000009172 0.000003649 0.000008827 6 7 0.000009639 0.000002222 0.000001927 7 7 0.000002525 0.000006115 0.000003101 8 7 -0.000009974 0.000004154 0.000002487 9 7 0.000007239 -0.000010281 0.000007787 10 6 -0.000003195 -0.000006805 -0.000007258 11 6 0.000015335 -0.000005439 0.000000525 12 6 0.000001796 -0.000011044 -0.000004657 13 6 -0.000002284 0.000012560 -0.000003667 14 6 -0.000007207 0.000002047 -0.000003455 15 6 0.000006247 0.000000192 0.000001507 16 6 0.000007147 -0.000002074 -0.000003474 17 6 0.000002344 0.000006207 -0.000001831 18 6 0.000006815 -0.000009833 0.000001634 19 6 -0.000004290 0.000007250 -0.000012102 20 6 0.000002327 0.000000153 -0.000002826 21 6 -0.000002756 -0.000003025 -0.000014037 22 6 0.000014466 -0.000003668 0.000002132 23 6 -0.000003073 -0.000002237 -0.000001506 24 6 -0.000003370 -0.000007153 0.000004599 25 6 -0.000007545 0.000009419 0.000006708 26 6 -0.000011663 0.000008877 0.000003958 27 6 -0.000003121 0.000003024 -0.000001498 28 6 -0.000001263 -0.000004416 -0.000000162 29 6 -0.000003389 0.000003443 0.000003160 30 6 0.000000419 0.000001097 0.000000437 31 6 0.000001866 -0.000006240 0.000012021 32 1 -0.000002640 -0.000000043 -0.000000917 33 1 -0.000000899 0.000001034 0.000000622 34 1 -0.000000944 -0.000001745 0.000000581 35 1 0.000001615 0.000004393 -0.000001629 36 1 -0.000002765 0.000001671 0.000001258 37 1 -0.000002242 0.000000871 0.000001425 38 1 0.000000589 -0.000002104 -0.000001995 39 1 -0.000003931 -0.000002447 0.000000491 40 1 -0.000002044 -0.000000646 -0.000000252 41 1 0.000002699 -0.000003549 0.000000184 42 1 0.000000711 0.000001234 -0.000001464 43 1 0.000002797 0.000001619 0.000001688 44 1 -0.000003824 0.000007598 -0.000003454 45 1 0.000001534 0.000000175 0.000000235 46 1 -0.000003867 0.000000731 -0.000001497 47 1 -0.000005799 -0.000000473 0.000001422 48 1 -0.000001777 0.000003395 0.000003448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015335 RMS 0.000005034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018728 RMS 0.000003442 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= 5.54D-09 DEPred=-1.61D-09 R=-3.43D+00 Trust test=-3.43D+00 RLast= 7.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00026 0.00224 0.00325 0.00361 Eigenvalues --- 0.00544 0.00628 0.00745 0.00795 0.00997 Eigenvalues --- 0.01246 0.01427 0.01470 0.01647 0.01694 Eigenvalues --- 0.01764 0.01803 0.01957 0.01989 0.02101 Eigenvalues --- 0.02113 0.02134 0.02189 0.02198 0.02267 Eigenvalues --- 0.02312 0.02360 0.02424 0.02602 0.02752 Eigenvalues --- 0.02913 0.02979 0.03380 0.03721 0.04143 Eigenvalues --- 0.04596 0.04766 0.04836 0.04918 0.05164 Eigenvalues --- 0.05340 0.05487 0.05749 0.06006 0.06185 Eigenvalues --- 0.06807 0.07579 0.07918 0.08470 0.09149 Eigenvalues --- 0.10332 0.11595 0.12781 0.12917 0.13735 Eigenvalues --- 0.13905 0.14075 0.14307 0.14784 0.15076 Eigenvalues --- 0.15324 0.15474 0.15631 0.15887 0.16041 Eigenvalues --- 0.16557 0.17194 0.17450 0.18490 0.18778 Eigenvalues --- 0.19616 0.20271 0.20735 0.21238 0.21703 Eigenvalues --- 0.22020 0.22094 0.22341 0.22801 0.23005 Eigenvalues --- 0.23566 0.23897 0.24254 0.24902 0.25440 Eigenvalues --- 0.25811 0.26722 0.27390 0.28853 0.29784 Eigenvalues --- 0.30154 0.30584 0.31804 0.32548 0.33103 Eigenvalues --- 0.33253 0.33876 0.34270 0.34517 0.34632 Eigenvalues --- 0.34876 0.34932 0.35288 0.35502 0.35556 Eigenvalues --- 0.35699 0.35731 0.35890 0.35945 0.36497 Eigenvalues --- 0.36568 0.37240 0.37502 0.38140 0.38509 Eigenvalues --- 0.39175 0.39570 0.41274 0.41967 0.44041 Eigenvalues --- 0.44644 0.45265 0.45664 0.46104 0.47241 Eigenvalues --- 0.47689 0.48084 0.48246 0.49190 0.49781 Eigenvalues --- 0.50357 0.51173 0.53235 0.54378 0.57591 Eigenvalues --- 0.60248 0.62193 1.26844 Eigenvalue 1 is 1.99D-10 Eigenvector: D76 D75 D74 D73 D65 1 -0.37892 -0.34368 -0.28204 -0.24679 0.23487 D67 D63 D66 D15 D18 1 0.22057 0.21720 0.19177 -0.18934 -0.18731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-5.37319133D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00745 0.01674 0.01331 0.28999 0.67252 Iteration 1 RMS(Cart)= 0.00016653 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24744 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56126 0.00000 -0.00001 0.00000 -0.00001 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65187 0.00001 0.00002 0.00000 0.00002 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55517 0.00000 0.00001 0.00000 0.00001 2.55519 R8 2.54157 0.00000 0.00001 0.00000 0.00001 2.54158 R9 2.73367 0.00000 0.00001 0.00000 0.00001 2.73368 R10 2.49428 0.00000 -0.00001 0.00000 -0.00001 2.49427 R11 2.56901 0.00000 0.00000 0.00000 -0.00001 2.56900 R12 2.49543 0.00000 0.00000 0.00000 -0.00001 2.49542 R13 2.46134 0.00000 -0.00001 0.00000 -0.00001 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19138 0.00001 0.00001 0.00000 0.00001 2.19139 R16 2.04222 0.00000 -0.00001 0.00000 -0.00001 2.04221 R17 2.04189 0.00000 0.00001 0.00000 0.00001 2.04190 R18 2.93591 0.00000 -0.00002 0.00001 -0.00001 2.93590 R19 2.06085 0.00001 0.00002 0.00000 0.00002 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95558 0.00000 0.00002 0.00000 0.00001 2.95560 R22 2.88419 -0.00002 -0.00004 0.00001 -0.00004 2.88415 R23 2.90164 0.00000 -0.00001 0.00000 -0.00001 2.90163 R24 2.84661 0.00000 -0.00001 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06345 R27 2.06444 0.00000 0.00001 0.00000 0.00001 2.06445 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00001 2.58129 R30 2.04038 0.00000 0.00001 0.00000 0.00001 2.04039 R31 2.78691 0.00000 -0.00001 0.00000 -0.00001 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64563 -0.00001 -0.00001 0.00000 -0.00001 2.64562 R34 2.64482 -0.00001 -0.00002 0.00000 -0.00002 2.64479 R35 2.61837 0.00001 0.00003 0.00000 0.00003 2.61839 R36 2.04941 0.00000 0.00001 0.00000 0.00001 2.04942 R37 2.64461 -0.00001 -0.00001 0.00000 -0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64354 -0.00001 -0.00001 0.00000 -0.00002 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04845 0.00000 -0.00001 0.00000 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00001 0.00000 0.00001 2.63360 R44 2.63582 -0.00002 -0.00004 0.00000 -0.00004 2.63578 R45 2.61810 0.00000 -0.00001 0.00000 -0.00001 2.61809 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61577 0.00000 0.00001 0.00000 0.00001 2.61577 R51 2.04739 0.00000 -0.00001 0.00000 -0.00001 2.04739 A1 1.56290 0.00000 0.00001 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00001 1.86317 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.11050 0.00001 0.00002 0.00001 0.00003 2.11053 A5 2.25785 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78549 0.00000 -0.00002 0.00000 -0.00002 1.78548 A8 1.95824 0.00001 0.00002 0.00000 0.00002 1.95826 A9 2.00979 0.00001 0.00002 0.00000 0.00002 2.00981 A10 2.12248 0.00000 -0.00001 0.00000 -0.00001 2.12247 A11 2.15089 0.00000 -0.00001 0.00000 -0.00001 2.15088 A12 1.92903 0.00001 0.00002 0.00000 0.00002 1.92905 A13 2.14427 0.00000 -0.00002 0.00000 -0.00002 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00001 2.20987 A15 1.95463 0.00001 0.00003 0.00000 0.00003 1.95466 A16 1.90279 0.00000 -0.00003 0.00000 -0.00003 1.90275 A17 1.85841 0.00000 -0.00001 0.00000 -0.00001 1.85839 A18 1.93030 0.00000 -0.00001 0.00000 -0.00001 1.93029 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91466 0.00000 0.00003 0.00000 0.00003 1.91469 A22 1.92933 0.00000 0.00001 0.00000 0.00001 1.92935 A23 1.86862 0.00000 -0.00001 0.00000 0.00000 1.86862 A24 1.91567 0.00000 -0.00002 -0.00001 -0.00003 1.91564 A25 1.90766 0.00000 0.00001 0.00001 0.00001 1.90767 A26 1.92729 0.00000 -0.00002 0.00000 -0.00002 1.92727 A27 1.94332 0.00000 0.00003 0.00000 0.00002 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88493 0.00000 -0.00003 0.00000 -0.00004 1.88489 A30 1.91510 0.00000 -0.00001 0.00000 -0.00002 1.91509 A31 1.90282 0.00000 0.00000 0.00001 0.00001 1.90283 A32 1.88966 0.00000 0.00002 0.00000 0.00002 1.88968 A33 1.92176 0.00000 0.00003 0.00000 0.00003 1.92179 A34 1.92642 0.00000 -0.00002 0.00000 -0.00002 1.92641 A35 1.92850 0.00000 -0.00003 0.00000 -0.00003 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89595 0.00000 0.00001 0.00000 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98457 0.00000 -0.00001 0.00000 -0.00001 1.98456 A40 2.14463 0.00000 -0.00001 0.00000 -0.00001 2.14462 A41 2.15391 0.00001 0.00003 0.00000 0.00002 2.15393 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11061 0.00000 -0.00002 -0.00001 -0.00003 2.11058 A44 2.24633 0.00000 0.00002 0.00001 0.00002 2.24635 A45 1.99295 0.00000 -0.00001 0.00000 -0.00002 1.99293 A46 2.08168 0.00000 0.00001 -0.00001 0.00000 2.08169 A47 2.20850 0.00000 0.00001 0.00001 0.00001 2.20851 A48 2.11366 0.00001 0.00002 0.00000 0.00003 2.11368 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07910 0.00000 -0.00001 0.00000 -0.00002 2.07908 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09972 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 -0.00001 0.00000 -0.00001 2.07680 A54 2.08840 0.00000 0.00001 0.00000 0.00001 2.08841 A55 2.10002 0.00000 -0.00001 0.00000 -0.00001 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A57 2.09195 0.00000 0.00002 0.00000 0.00001 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09747 0.00000 -0.00002 0.00000 -0.00002 2.09745 A60 2.08874 0.00000 0.00001 0.00000 0.00001 2.08874 A61 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10610 0.00000 0.00001 0.00000 0.00002 2.10612 A64 2.08470 0.00000 -0.00001 0.00000 -0.00002 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09866 A67 2.13998 -0.00001 -0.00001 0.00000 -0.00001 2.13997 A68 2.04408 0.00001 0.00001 0.00000 0.00001 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08827 0.00000 0.00001 0.00000 0.00001 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13753 0.00000 -0.00001 0.00000 -0.00001 2.13751 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10129 0.00000 -0.00001 0.00000 -0.00001 2.10128 A77 2.11926 0.00000 0.00001 0.00000 0.00001 2.11927 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11890 0.00000 -0.00001 0.00000 -0.00001 2.11889 A80 2.08291 0.00000 0.00001 0.00000 0.00001 2.08292 A81 2.08421 -0.00001 0.00000 0.00000 0.00000 2.08420 A82 2.05133 0.00001 0.00001 0.00000 0.00001 2.05135 A83 2.14759 0.00000 -0.00001 0.00000 -0.00001 2.14759 A84 3.14085 0.00000 -0.00004 0.00000 -0.00004 3.14081 A85 3.14267 0.00000 0.00007 0.00001 0.00007 3.14274 D1 -0.00011 0.00000 0.00003 0.00000 0.00003 -0.00007 D2 3.12817 0.00000 0.00006 0.00002 0.00007 3.12824 D3 0.00826 0.00000 -0.00005 -0.00001 -0.00006 0.00820 D4 -3.11210 0.00000 -0.00001 0.00000 -0.00002 -3.11211 D5 1.24433 0.00000 0.00008 -0.00002 0.00006 1.24439 D6 -0.87060 0.00000 0.00008 0.00000 0.00007 -0.87052 D7 -2.97063 0.00000 0.00010 -0.00001 0.00009 -2.97054 D8 0.00564 0.00000 0.00003 0.00000 0.00003 0.00567 D9 3.08526 0.00000 -0.00005 -0.00001 -0.00006 3.08520 D10 -0.00695 0.00000 -0.00006 0.00000 -0.00005 -0.00700 D11 3.14063 0.00000 0.00002 0.00000 0.00002 3.14065 D12 -3.07977 0.00000 0.00004 0.00001 0.00005 -3.07972 D13 0.06781 0.00000 0.00011 0.00001 0.00012 0.06793 D14 -1.59318 0.00000 0.00000 0.00003 0.00003 -1.59315 D15 2.54811 0.00000 0.00001 0.00003 0.00004 2.54815 D16 0.50352 0.00000 0.00002 0.00003 0.00005 0.50357 D17 1.47288 0.00000 -0.00011 0.00002 -0.00008 1.47279 D18 -0.66902 0.00000 -0.00009 0.00002 -0.00007 -0.66909 D19 -2.71361 0.00000 -0.00008 0.00002 -0.00006 -2.71367 D20 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13207 0.00000 -0.00007 0.00000 -0.00006 3.13201 D22 -0.00125 0.00000 -0.00004 0.00001 -0.00003 -0.00128 D23 -3.13592 0.00000 0.00004 0.00000 0.00003 -3.13589 D24 0.00486 0.00000 0.00005 -0.00001 0.00005 0.00491 D25 3.14019 0.00000 -0.00003 0.00000 -0.00003 3.14016 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13630 0.00000 -0.00003 -0.00001 -0.00004 -3.13633 D28 0.01488 0.00000 -0.00004 -0.00001 -0.00005 0.01483 D29 -3.13713 0.00000 -0.00002 0.00000 -0.00002 -3.13715 D30 0.94186 0.00000 -0.00013 0.00000 -0.00012 0.94173 D31 3.06499 0.00000 -0.00010 0.00000 -0.00011 3.06488 D32 -1.10205 0.00000 -0.00014 -0.00001 -0.00015 -1.10219 D33 3.06806 0.00000 -0.00015 0.00000 -0.00015 3.06791 D34 -1.09199 0.00000 -0.00013 0.00000 -0.00013 -1.09212 D35 1.02416 0.00000 -0.00016 0.00000 -0.00017 1.02399 D36 -1.11980 0.00000 -0.00014 0.00000 -0.00014 -1.11994 D37 1.00333 0.00000 -0.00012 0.00000 -0.00012 1.00321 D38 3.11948 0.00000 -0.00015 0.00000 -0.00016 3.11932 D39 -1.03717 0.00000 -0.00002 0.00000 -0.00002 -1.03719 D40 1.09455 0.00000 -0.00002 0.00000 -0.00002 1.09453 D41 -3.12572 0.00000 -0.00002 0.00000 -0.00002 -3.12573 D42 3.13170 0.00000 -0.00005 0.00001 -0.00005 3.13165 D43 -1.01977 0.00000 -0.00005 0.00000 -0.00005 -1.01982 D44 1.04315 0.00000 -0.00005 0.00000 -0.00005 1.04310 D45 1.02739 0.00000 -0.00003 0.00001 -0.00003 1.02737 D46 -3.12407 0.00000 -0.00003 0.00000 -0.00003 -3.12410 D47 -1.06115 0.00000 -0.00003 0.00000 -0.00003 -1.06118 D48 -0.03127 0.00000 0.00005 0.00000 0.00005 -0.03123 D49 -3.13942 0.00000 -0.00001 0.00002 0.00001 -3.13941 D50 2.04149 0.00000 0.00008 0.00001 0.00009 2.04157 D51 -1.06666 0.00000 0.00002 0.00002 0.00005 -1.06661 D52 -2.13261 0.00000 0.00005 0.00000 0.00004 -2.13257 D53 1.04242 0.00000 -0.00001 0.00001 0.00000 1.04243 D54 1.00483 0.00000 0.00003 -0.00001 0.00002 1.00485 D55 3.10193 0.00000 0.00004 -0.00001 0.00004 3.10197 D56 -1.08961 0.00000 0.00001 -0.00001 0.00001 -1.08960 D57 -1.13366 0.00000 0.00002 0.00000 0.00002 -1.13364 D58 0.96345 0.00000 0.00003 0.00000 0.00003 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08273 0.00000 0.00000 -0.00001 0.00000 3.08272 D61 -1.10335 0.00000 0.00002 -0.00001 0.00001 -1.10334 D62 0.98829 0.00000 -0.00001 -0.00001 -0.00002 0.98827 D63 2.36786 0.00000 -0.00006 -0.00004 -0.00011 2.36775 D64 -0.78834 0.00000 -0.00004 -0.00003 -0.00006 -0.78841 D65 -1.76709 0.00000 -0.00004 -0.00005 -0.00009 -1.76717 D66 1.35990 0.00000 -0.00001 -0.00003 -0.00004 1.35986 D67 0.30784 0.00000 -0.00003 -0.00004 -0.00007 0.30777 D68 -2.84836 0.00000 0.00000 -0.00003 -0.00003 -2.84839 D69 -0.01466 0.00000 0.00007 0.00001 0.00008 -0.01458 D70 3.13824 0.00000 0.00004 0.00000 0.00004 3.13828 D71 3.10359 0.00000 0.00002 0.00001 0.00003 3.10362 D72 -0.02669 0.00000 0.00000 -0.00001 -0.00001 -0.02670 D73 2.83223 0.00000 -0.00008 0.00003 -0.00005 2.83217 D74 -0.30765 0.00000 -0.00012 0.00003 -0.00009 -0.30774 D75 -0.32119 0.00000 -0.00006 0.00004 -0.00001 -0.32121 D76 2.82212 0.00000 -0.00010 0.00005 -0.00005 2.82207 D77 3.13135 0.00000 0.00001 0.00001 0.00002 3.13137 D78 -0.02951 0.00000 -0.00003 0.00001 -0.00002 -0.02953 D79 -0.01195 0.00000 0.00005 0.00001 0.00006 -0.01189 D80 3.11038 0.00000 0.00001 0.00000 0.00001 3.11039 D81 -3.13508 0.00000 0.00009 -0.00001 0.00008 -3.13500 D82 0.00073 0.00000 0.00002 -0.00001 0.00001 0.00074 D83 0.00820 0.00000 0.00005 -0.00001 0.00004 0.00824 D84 -3.13918 0.00000 -0.00002 0.00000 -0.00003 -3.13921 D85 0.00737 0.00000 -0.00009 0.00000 -0.00009 0.00727 D86 3.13905 0.00000 -0.00004 0.00000 -0.00004 3.13901 D87 -3.11521 0.00000 -0.00005 0.00000 -0.00005 -3.11526 D88 0.01647 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13888 0.00000 0.00003 -0.00002 0.00001 3.13889 D90 0.00106 0.00000 0.00003 0.00000 0.00003 0.00109 D91 0.00716 0.00000 -0.00003 -0.00001 -0.00004 0.00712 D92 -3.13065 0.00000 -0.00003 0.00000 -0.00003 -3.13068 D93 3.14062 0.00000 0.00007 0.00001 0.00009 3.14071 D94 0.00180 0.00000 0.00004 0.00001 0.00006 0.00185 D95 -0.00476 0.00000 0.00007 0.00000 0.00008 -0.00468 D96 3.13961 0.00000 0.00004 0.00000 0.00004 3.13965 D97 0.00006 0.00000 -0.00011 0.00000 -0.00011 -0.00005 D98 -3.13572 0.00000 -0.00004 0.00000 -0.00004 -3.13576 D99 3.13887 0.00000 -0.00009 0.00001 -0.00008 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00308 D101 -3.10863 0.00000 -0.00003 0.00001 -0.00001 -3.10864 D102 0.02607 0.00000 0.00000 0.00001 0.00001 0.02608 D103 0.00131 0.00000 0.00003 0.00000 0.00003 0.00133 D104 3.13601 0.00000 0.00005 -0.00001 0.00005 3.13606 D105 -0.02356 0.00000 -0.00003 -0.00001 -0.00004 -0.02360 D106 3.10732 0.00000 -0.00001 -0.00001 -0.00003 3.10729 D107 -3.13269 0.00000 -0.00008 0.00000 -0.00008 -3.13277 D108 -0.00182 0.00000 -0.00007 0.00000 -0.00007 -0.00188 D109 3.13982 0.00000 -0.00001 0.00000 -0.00001 3.13980 D110 0.00006 0.00000 0.00003 0.00000 0.00004 0.00009 D111 0.00517 0.00000 -0.00004 0.00000 -0.00003 0.00513 D112 -3.13459 0.00000 0.00001 0.00001 0.00002 -3.13458 D113 -3.14075 0.00000 -0.00001 0.00001 0.00000 -3.14076 D114 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D115 -0.00100 0.00000 -0.00005 0.00000 -0.00005 -0.00105 D116 3.13962 0.00000 -0.00004 0.00000 -0.00004 3.13959 D117 0.00052 0.00000 0.00001 0.00000 0.00001 0.00053 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14009 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D120 0.00060 0.00000 -0.00002 0.00000 -0.00002 0.00059 D121 3.13197 0.00000 0.00006 0.00000 0.00006 3.13203 D122 0.00090 0.00000 0.00005 0.00000 0.00005 0.00096 D123 -0.00874 0.00000 0.00007 0.00000 0.00007 -0.00867 D124 -3.13981 0.00000 0.00006 0.00000 0.00006 -3.13974 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000912 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-7.296263D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991742 7.926045 6.672912 2 9 0 -2.016713 10.808390 2.836405 3 9 0 2.401861 9.484233 -0.008813 4 8 0 1.073551 8.395178 4.459990 5 7 0 1.118781 11.162749 5.088443 6 7 0 2.141147 10.899712 5.933357 7 7 0 2.716567 12.529688 4.474685 8 7 0 -0.509369 7.358194 6.484860 9 7 0 3.786677 4.284812 11.984543 10 6 0 3.070452 11.743924 5.526096 11 6 0 1.482652 12.129658 4.227301 12 6 0 -0.105879 10.394597 5.141456 13 6 0 -0.065415 9.168562 4.188091 14 6 0 -1.363901 8.315545 4.368363 15 6 0 -1.368305 7.099385 3.431009 16 6 0 -1.496640 7.856824 5.797026 17 6 0 -2.208036 7.237014 8.038257 18 6 0 -0.889393 7.009077 7.764277 19 6 0 2.996922 4.748020 11.272871 20 6 0 0.111137 6.432770 8.681743 21 6 0 -0.107172 6.403986 10.064318 22 6 0 0.833360 5.849552 10.917473 23 6 0 2.017876 5.320571 10.392504 24 6 0 2.251806 5.352532 9.013681 25 6 0 1.302032 5.905767 8.169086 26 6 0 0.056828 9.654370 2.746422 27 6 0 1.182326 9.332418 1.990228 28 6 0 1.304670 9.809465 0.695283 29 6 0 0.340854 10.608741 0.103109 30 6 0 -0.787626 10.936432 0.846305 31 6 0 -0.908108 10.458262 2.139699 32 1 0 4.035986 11.799287 6.008355 33 1 0 0.825634 12.505633 3.456257 34 1 0 0.919319 7.960271 5.317123 35 1 0 -2.220481 8.950651 4.131629 36 1 0 -2.756231 7.023546 8.943644 37 1 0 -1.010079 6.833029 10.484834 38 1 0 0.659213 5.832607 11.987163 39 1 0 3.171029 4.943659 8.610099 40 1 0 1.477361 5.927378 7.100011 41 1 0 1.958716 8.715586 2.422273 42 1 0 0.471883 10.964750 -0.911452 43 1 0 -1.573559 11.558388 0.434840 44 1 0 -0.944865 11.045769 4.893646 45 1 0 -0.215948 10.058799 6.173027 46 1 0 -0.485706 6.482538 3.612184 47 1 0 -2.261909 6.493574 3.598155 48 1 0 -1.360928 7.421067 2.387190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896671 0.000000 3 F 8.727219 5.419636 0.000000 4 O 4.652280 4.243742 4.787552 0.000000 5 N 5.466552 3.876669 5.517765 2.838389 0.000000 6 N 5.977975 5.185292 6.113995 3.095685 1.352147 7 N 7.655751 5.296297 5.429143 4.449033 2.190467 8 N 2.553428 5.242820 7.427186 2.771474 4.367550 9 N 9.349811 12.646139 13.145048 8.993056 10.098509 10 C 7.255451 5.830001 6.015683 4.042066 2.082865 11 C 6.608447 3.990725 5.078177 3.764021 1.344947 12 C 4.094790 3.022544 5.800241 2.419325 1.446603 13 C 4.035043 2.885074 4.878637 1.403316 2.487918 14 C 2.848249 2.997889 5.891220 2.440473 3.845620 15 C 3.718717 3.811916 5.633296 2.949667 5.044165 16 C 1.734156 4.212778 7.180149 2.946756 4.274535 17 C 1.718466 6.312733 9.542352 4.991408 5.931316 18 C 2.540035 6.323729 8.796572 4.085674 5.333464 19 C 8.192896 11.534235 12.249988 7.963446 9.106224 20 C 3.986618 7.605378 9.491291 4.753996 6.024935 21 C 4.705215 8.676858 10.828257 6.063617 6.993434 22 C 6.079435 9.900336 11.621310 6.945286 7.892346 23 C 6.761665 10.172939 11.210304 6.748309 7.941818 24 C 6.292611 9.281453 9.924660 5.601971 7.102806 25 C 4.975595 7.967889 8.994058 4.472892 6.095883 26 C 5.262909 2.374748 3.622078 2.357033 2.981277 27 C 6.428706 3.623308 2.346589 2.643856 3.599039 28 C 7.598583 4.076007 1.343635 4.028230 4.600628 29 C 7.839985 3.615092 2.350488 4.941570 5.075988 30 C 6.918809 2.342552 3.607345 4.793816 4.656323 31 C 5.594969 1.355357 4.064570 3.683346 3.646871 32 H 8.051869 6.904948 6.651026 4.770893 3.124341 33 H 6.774353 3.368054 4.860047 4.238489 2.133847 34 H 4.139533 4.783935 5.734631 0.973452 3.216822 35 H 2.846538 2.273834 6.228485 3.356637 4.118196 36 H 2.454830 7.222901 10.621082 6.054069 6.856478 37 H 4.433104 8.678437 11.348429 6.563579 7.238754 38 H 6.778880 10.754319 12.659962 7.962210 8.730061 39 H 7.115269 9.728478 9.772107 5.791011 7.435783 40 H 4.914261 7.362824 8.002581 3.636319 5.619973 41 H 6.572545 4.511693 2.587929 2.244654 3.715179 42 H 8.874289 4.501554 2.594514 5.984738 6.037915 43 H 7.356541 2.554681 4.505875 5.763239 5.390848 44 H 4.133784 2.331833 6.137839 3.359716 2.076117 45 H 3.536036 3.864930 6.737818 2.713842 2.043656 46 H 4.210937 4.653904 5.519043 2.609261 5.163147 47 H 3.469692 4.388397 6.610977 3.934990 5.954092 48 H 4.613239 3.479340 4.914883 3.342466 5.238884 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457774 6.418085 0.000000 9 N 9.114907 11.203620 7.625497 0.000000 10 C 1.319910 1.359458 5.741861 9.892566 0.000000 11 C 2.203863 1.320519 5.641949 11.270535 2.087288 12 C 2.435442 3.601306 3.344740 9.965406 3.472422 13 C 3.303294 4.372497 2.957985 9.973680 4.272752 14 C 4.627363 5.866901 2.475137 10.038997 5.723427 15 C 5.746345 6.874855 3.182886 10.375867 6.757492 16 C 4.744602 6.429258 1.302479 8.885835 6.003439 17 C 6.063115 8.059973 2.305037 7.760493 7.381438 18 C 5.260559 7.368956 1.379568 6.862791 6.565713 19 C 8.190610 10.336745 6.483219 1.159635 9.053922 20 C 5.623890 7.852389 2.463276 5.388117 6.850110 21 C 6.506254 8.760236 3.726231 4.831171 7.694653 22 C 7.214974 9.469964 4.871035 3.508437 8.295489 23 C 7.143249 9.353081 5.080212 2.595389 8.127072 24 C 6.346011 8.504708 4.247552 3.510253 7.326890 25 C 5.535529 7.715299 2.868333 4.833081 6.648065 26 C 4.006472 4.281187 4.423677 11.317544 4.601604 27 C 4.350174 4.330006 5.192409 11.495534 4.677899 28 C 5.415325 4.865896 6.543597 12.811305 5.495168 29 C 6.108806 5.333360 7.212190 13.893677 6.176418 30 C 5.870022 5.289894 6.683900 13.756041 6.118600 31 C 4.887194 4.783433 5.352554 12.532894 5.380479 32 H 2.098874 2.150929 6.372646 9.604390 1.080691 33 H 3.231962 2.147883 6.119706 12.209887 3.147006 34 H 3.242364 4.981905 1.940942 8.135430 4.357416 35 H 5.105767 6.107507 3.316854 10.932715 6.143361 36 H 6.933312 8.957718 3.347536 7.717343 8.240864 37 H 6.869068 9.080843 4.065255 5.634839 8.084349 38 H 8.032451 10.272338 5.828236 3.489514 9.083123 39 H 6.610611 8.651938 4.887939 3.492846 7.467583 40 H 5.150321 7.212384 2.524429 5.647089 6.232765 41 H 4.139009 4.397057 4.943538 10.696271 4.476662 42 H 7.045713 6.041367 8.287070 14.896849 6.985822 43 H 6.668327 5.972349 7.441564 14.663993 6.893632 44 H 3.259724 3.972862 4.039780 10.880204 4.124340 45 H 2.514056 4.193961 2.734337 9.117766 3.749479 46 H 5.639116 6.896846 3.003265 9.652960 6.632609 47 H 6.652378 7.873259 3.485976 10.573340 7.727691 48 H 6.077895 6.861604 4.185691 11.333275 6.940962 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341578 1.553611 0.000000 14 C 4.761326 2.550049 1.564034 0.000000 15 C 5.836581 3.921450 2.559724 1.535479 0.000000 16 C 5.440343 2.967201 2.521455 1.506361 2.487614 17 C 7.216823 4.772929 4.810975 3.917131 4.685171 18 C 6.660116 4.353714 4.258101 3.669366 4.360588 19 C 10.316088 8.894125 8.894561 8.911579 9.277873 20 C 7.360546 5.317593 5.263899 4.932122 5.495756 21 C 8.329564 6.337157 6.494203 6.138187 6.787845 22 C 9.198898 7.409587 7.556998 7.334843 7.902947 23 C 9.201079 7.604576 7.592224 7.529711 7.943098 24 C 8.332495 6.780503 6.574034 6.590277 6.879166 25 C 7.369336 5.594493 5.325792 5.230652 5.568195 26 C 3.217612 2.512091 1.526224 2.538034 3.004598 27 C 3.594335 3.566222 2.532648 3.629440 3.683477 28 C 4.229671 4.701115 3.806257 4.779601 4.687592 29 C 4.541569 5.062645 4.350431 5.133939 5.129495 30 C 4.243711 4.382544 3.848959 4.427871 4.662704 31 C 3.587112 3.107759 2.563077 3.125048 3.627853 32 H 3.130626 4.458667 5.201497 6.632105 7.611712 33 H 1.080526 2.857286 3.530665 4.814856 5.834511 34 H 4.346131 2.647232 1.924678 2.497891 3.087357 35 H 4.881437 2.752503 2.166791 1.092306 2.155054 36 H 8.141523 5.731054 5.869997 4.953891 5.685177 37 H 8.568822 6.484908 6.782041 6.303511 7.067936 38 H 10.027282 8.262011 8.513472 8.264628 8.883880 39 H 8.584762 7.244470 6.919432 7.065941 7.216348 40 H 6.835260 5.128220 4.622198 4.608472 4.788841 41 H 3.891099 3.804680 2.724042 3.871316 3.833891 42 H 5.365207 6.107093 5.433260 6.185858 6.097893 43 H 4.904032 5.065642 4.698155 5.102214 5.376045 44 H 2.740742 1.090564 2.189782 2.811696 4.229959 45 H 3.310521 1.090419 2.180631 2.759265 4.195797 46 H 6.011886 4.217482 2.779035 2.168628 1.091928 47 H 6.795808 4.716803 3.511149 2.172376 1.092462 48 H 5.800240 4.242996 2.824064 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365958 0.000000 19 C 7.735737 6.614333 5.703162 0.000000 20 C 3.596452 2.537606 1.474766 4.228484 0.000000 21 C 4.717112 3.035209 2.503637 3.719975 1.400001 22 C 5.973024 4.411919 3.775583 2.453707 2.420793 23 C 6.316867 5.203226 4.267416 1.435755 2.792730 24 C 5.537977 4.938918 3.764609 2.454500 2.420653 25 C 4.155220 3.756316 2.486665 3.721090 1.399564 26 C 3.866603 6.243135 5.750806 10.267266 6.753494 27 C 4.883232 7.243199 6.559693 10.510800 7.371009 28 C 6.139049 8.536737 7.913706 11.847671 8.752721 29 C 6.585600 8.990660 8.553630 12.890552 9.543818 30 C 5.873358 8.211421 7.955678 12.701674 9.082116 31 C 4.526576 6.845381 6.597962 11.457353 7.748663 32 H 6.796883 7.995164 7.091454 8.860878 7.165957 33 H 5.699437 7.612899 7.191139 11.224727 8.043374 34 H 2.465332 4.208090 3.188223 7.078553 3.782470 35 H 2.119894 4.265964 4.328699 9.791871 5.699096 36 H 3.490290 1.079727 2.208212 6.610755 2.939287 37 H 4.822907 2.753913 2.728917 4.585229 2.160664 38 H 6.860244 5.078123 4.649197 2.674215 3.403878 39 H 6.179566 5.875442 4.633399 2.675620 3.403751 40 H 3.776931 4.022139 2.685674 4.594857 2.150317 41 H 4.905703 7.147537 6.289746 9.754616 6.914171 42 H 7.651011 10.058592 9.631650 13.909755 10.615949 43 H 6.516175 8.768625 8.653609 13.591664 9.855027 44 H 3.360047 5.098116 4.953632 9.792540 6.061730 45 H 2.574925 3.925553 3.505197 8.033388 4.421394 46 H 2.772036 4.808927 4.204769 8.592052 5.104814 47 H 2.697985 4.502235 4.416573 9.465914 5.610518 48 H 3.440245 5.717170 5.413423 10.251408 6.539503 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407762 1.399461 0.000000 24 C 2.788219 2.425581 1.398891 0.000000 25 C 2.413707 2.788628 2.408002 1.386175 0.000000 26 C 8.008964 9.046862 9.005003 7.912160 6.708788 27 C 8.685013 9.588944 9.348331 8.143228 7.066438 28 C 10.068237 10.972521 10.709571 9.484569 8.431879 29 C 10.821571 11.825520 11.689687 10.520350 9.386256 30 C 10.294555 11.398789 11.425351 10.350078 9.126740 31 C 8.937463 10.065895 10.152144 9.127166 7.871685 32 H 7.919966 8.351982 8.078817 7.333207 6.846666 33 H 9.042494 9.998661 10.057737 9.169830 8.123788 34 H 5.100153 5.985519 5.825317 4.715968 3.535695 35 H 6.793260 8.061665 8.386876 7.535399 6.162829 36 H 2.942326 4.261388 5.271756 5.279927 4.280055 37 H 1.084506 2.133699 3.385936 3.872474 3.401229 38 H 2.147359 1.083905 2.156637 3.407113 3.872503 39 H 3.872196 3.407244 2.156106 1.083987 2.147858 40 H 3.394851 3.872184 3.391294 2.142976 1.083572 41 H 8.246954 9.035984 8.663383 7.405585 6.430565 42 H 11.899723 12.892610 12.728954 11.540077 10.427781 43 H 11.020209 12.176603 12.286734 11.258000 10.001985 44 H 6.998838 8.151641 8.473084 7.720514 6.495896 45 H 5.339629 6.428731 6.726422 6.025618 4.851410 46 H 6.463706 7.450359 7.320575 6.160118 4.928897 47 H 6.816318 7.972947 8.115150 7.141675 5.825856 48 H 7.845040 8.947083 8.939432 7.825667 6.543532 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405896 1.385432 0.000000 29 C 2.824642 2.428640 1.385083 0.000000 30 C 2.442792 2.786061 2.381295 1.390391 0.000000 31 C 1.394796 2.379029 2.720967 2.393794 1.384208 32 H 5.574458 5.511276 6.296683 7.067060 7.117480 33 H 3.037207 3.513654 3.888672 3.882888 3.446281 34 H 3.197244 3.608351 4.992937 5.876646 5.635550 35 H 2.756838 4.038619 4.997272 5.053580 4.097531 36 H 7.296581 8.318240 9.606649 10.029986 9.206139 37 H 8.305496 9.122056 10.490592 11.129296 10.478008 38 H 10.017986 10.604765 11.989102 12.811852 12.339413 39 H 8.140747 8.187725 9.476480 10.605278 10.576426 40 H 5.904416 6.147457 7.491393 8.494907 8.326442 41 H 2.145593 1.081631 2.146355 3.402945 3.867587 42 H 3.907609 3.404260 2.147049 1.083164 2.162607 43 H 3.409818 3.868989 3.377982 2.162603 1.083431 44 H 2.747717 3.986270 4.920884 4.979288 4.051870 45 H 3.461154 4.469743 5.690353 6.120161 5.428722 46 H 3.332328 3.678980 4.773070 5.479267 5.251516 47 H 4.011561 4.744178 5.669416 5.993690 5.430026 48 H 2.669592 3.206086 3.958839 4.274851 3.880824 31 32 33 34 35 31 C 0.000000 32 H 6.419416 0.000000 33 H 2.988463 4.161549 0.000000 34 H 4.435704 4.992941 4.912425 0.000000 35 H 2.821879 7.126023 4.729994 3.499227 0.000000 36 H 7.842608 8.806692 8.543679 5.247740 5.211165 37 H 9.099120 8.376476 9.216787 5.630140 6.805336 38 H 10.992075 9.096703 10.832051 7.006000 8.928843 39 H 9.429543 7.383554 9.447032 5.001383 8.073478 40 H 7.129100 6.497507 7.548188 2.760933 5.623656 41 H 3.366816 5.165680 4.088698 3.167177 4.521376 42 H 3.386802 7.828347 4.645034 6.929809 6.061195 43 H 2.135333 7.911328 3.972702 6.557254 4.570016 44 H 2.816156 5.159384 2.707759 3.629712 2.568537 45 H 4.111738 4.597321 3.801675 2.534802 3.068134 46 H 4.260636 7.379374 6.166166 2.657933 3.061185 47 H 4.436059 8.580393 6.760023 3.902084 2.514665 48 H 3.080723 7.836347 5.637089 3.751637 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336794 0.000000 38 H 4.727219 2.458531 0.000000 39 H 6.290437 4.956411 4.301629 0.000000 40 H 4.745931 4.297044 4.956067 2.473172 0.000000 41 H 8.223260 8.795604 10.074096 7.347539 5.466905 42 H 11.093995 12.212398 13.883381 11.584423 9.516809 43 H 9.714075 11.119753 13.085335 11.536924 9.243424 44 H 5.988472 7.000915 8.948078 8.245505 6.077265 45 H 4.831368 5.443153 7.240910 6.601181 4.560179 46 H 5.820003 6.901530 8.477825 6.381145 4.040640 47 H 5.394393 7.007756 8.907597 7.552392 5.154194 48 H 6.715056 8.126544 9.937990 8.087075 5.700673 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519670 0.000000 44 H 4.468581 5.976027 4.531996 0.000000 45 H 4.538892 7.175214 6.084296 1.772638 0.000000 46 H 3.518180 6.439758 6.086312 4.761937 4.406850 47 H 4.912608 6.913869 6.011050 4.912777 4.850438 48 H 3.563292 5.176671 4.579771 4.426499 4.754068 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774109 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729772 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5500448465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075916657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000022 0.000035 -0.000053 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 5.55D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3665 3664. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000228 0.000001344 0.000001117 2 9 0.000000959 0.000001133 0.000000612 3 9 -0.000000135 -0.000000223 -0.000001098 4 8 0.000000514 0.000001447 -0.000001925 5 7 0.000001134 0.000001457 -0.000001173 6 7 0.000000138 -0.000002221 0.000001698 7 7 0.000002050 0.000001057 0.000000142 8 7 -0.000000561 -0.000000182 0.000000122 9 7 -0.000000773 -0.000001896 -0.000002430 10 6 0.000002127 -0.000001526 -0.000000716 11 6 -0.000000179 -0.000001990 0.000000048 12 6 0.000002476 -0.000001046 -0.000000330 13 6 -0.000001432 0.000001574 0.000001741 14 6 -0.000000675 -0.000000839 -0.000000258 15 6 -0.000001087 0.000001507 0.000000670 16 6 0.000000192 0.000001590 0.000000112 17 6 0.000000285 -0.000000349 -0.000000643 18 6 0.000000455 0.000001207 0.000000630 19 6 0.000000495 -0.000004151 -0.000000652 20 6 -0.000000110 -0.000000655 -0.000000311 21 6 0.000000936 -0.000001044 -0.000000432 22 6 -0.000000214 -0.000001093 -0.000000790 23 6 -0.000000522 -0.000000507 -0.000001017 24 6 -0.000000540 -0.000001525 -0.000001410 25 6 -0.000001114 -0.000000754 -0.000000659 26 6 0.000001393 0.000000754 0.000002476 27 6 -0.000000120 -0.000000056 0.000000353 28 6 -0.000002653 0.000001654 0.000000693 29 6 0.000000380 0.000000752 0.000000550 30 6 0.000000065 0.000001178 0.000000890 31 6 -0.000001343 0.000001701 0.000000376 32 1 0.000001586 -0.000001612 -0.000000107 33 1 0.000001740 0.000000063 0.000001113 34 1 -0.000000863 -0.000001031 0.000000819 35 1 -0.000000301 0.000000854 0.000000555 36 1 0.000000426 0.000000140 0.000000878 37 1 -0.000000181 -0.000000238 0.000000386 38 1 0.000000122 -0.000001250 -0.000000447 39 1 -0.000000359 -0.000001978 -0.000001759 40 1 -0.000000567 -0.000000846 -0.000001058 41 1 -0.000000874 -0.000000138 -0.000000338 42 1 -0.000000600 0.000001326 0.000000478 43 1 -0.000000055 0.000001729 0.000001123 44 1 0.000001030 0.000000704 0.000000778 45 1 0.000000909 0.000000200 -0.000000173 46 1 -0.000001998 0.000001153 -0.000000409 47 1 -0.000001224 0.000001369 0.000000037 48 1 -0.000001157 0.000001256 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004151 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002096 RMS 0.000000439 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= -7.04D-09 DEPred=-7.30D-09 R= 9.65D-01 Trust test= 9.65D-01 RLast= 6.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00077 0.00256 0.00314 0.00476 Eigenvalues --- 0.00494 0.00706 0.00732 0.00990 0.01100 Eigenvalues --- 0.01303 0.01419 0.01592 0.01691 0.01753 Eigenvalues --- 0.01791 0.01873 0.01924 0.01992 0.02095 Eigenvalues --- 0.02104 0.02174 0.02199 0.02228 0.02268 Eigenvalues --- 0.02327 0.02371 0.02488 0.02584 0.02792 Eigenvalues --- 0.02828 0.02978 0.03342 0.03756 0.04339 Eigenvalues --- 0.04586 0.04676 0.04917 0.04983 0.05270 Eigenvalues --- 0.05377 0.05487 0.05805 0.06102 0.06443 Eigenvalues --- 0.07218 0.07825 0.07959 0.08756 0.09952 Eigenvalues --- 0.11026 0.12012 0.12751 0.13154 0.13662 Eigenvalues --- 0.13950 0.14199 0.14309 0.14629 0.15059 Eigenvalues --- 0.15250 0.15641 0.15723 0.15899 0.16111 Eigenvalues --- 0.16985 0.17419 0.18188 0.18857 0.19050 Eigenvalues --- 0.19300 0.20054 0.21032 0.21311 0.21524 Eigenvalues --- 0.21940 0.22180 0.22542 0.22744 0.22964 Eigenvalues --- 0.23160 0.23925 0.24516 0.24811 0.25128 Eigenvalues --- 0.26513 0.27100 0.27558 0.28808 0.29744 Eigenvalues --- 0.29878 0.30366 0.32094 0.32618 0.33085 Eigenvalues --- 0.33806 0.34039 0.34194 0.34484 0.34922 Eigenvalues --- 0.35027 0.35133 0.35417 0.35460 0.35523 Eigenvalues --- 0.35778 0.35831 0.35937 0.36082 0.36492 Eigenvalues --- 0.36762 0.36930 0.37565 0.38230 0.38799 Eigenvalues --- 0.39023 0.39911 0.41457 0.42642 0.44108 Eigenvalues --- 0.44637 0.45636 0.45827 0.46096 0.47254 Eigenvalues --- 0.47492 0.48080 0.48487 0.49298 0.49547 Eigenvalues --- 0.50155 0.51530 0.53001 0.54380 0.57329 Eigenvalues --- 0.59986 0.62399 1.25591 Eigenvalue 1 is 5.69D-08 Eigenvector: D50 D27 D48 D52 D96 1 0.19368 -0.19156 0.19089 0.18905 -0.18141 D13 D61 D82 D68 D58 1 0.17229 -0.16989 0.15759 0.15657 -0.14363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-1.09983027D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.05565 0.00310 0.00300 0.00259 1.04695 Iteration 1 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00001 0.00001 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00001 0.00001 2.55520 R8 2.54158 0.00000 0.00000 -0.00001 -0.00001 2.54157 R9 2.73368 0.00000 0.00000 -0.00001 -0.00001 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00001 2.49427 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 -0.00001 -0.00001 -0.00002 2.93588 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88415 0.00000 0.00000 -0.00001 -0.00002 2.88413 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00000 2.78691 R32 2.71318 0.00000 0.00000 -0.00001 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00001 0.00000 2.61840 R36 2.04942 0.00000 0.00000 0.00000 0.00001 2.04943 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00001 0.00000 2.63360 R44 2.63578 0.00000 0.00000 -0.00001 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00001 0.00001 2.61810 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 -0.00001 1.56290 A2 1.86317 0.00000 0.00000 0.00002 0.00001 1.86319 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11053 0.00000 -0.00001 0.00001 0.00000 2.11053 A5 2.25784 0.00000 0.00000 -0.00001 0.00000 2.25784 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78548 0.00000 0.00000 -0.00001 -0.00001 1.78547 A8 1.95826 0.00000 0.00000 0.00001 0.00001 1.95826 A9 2.00981 0.00000 0.00000 0.00001 0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20987 0.00000 0.00000 -0.00001 -0.00002 2.20985 A15 1.95466 0.00000 0.00000 -0.00001 -0.00001 1.95465 A16 1.90275 0.00000 0.00000 0.00002 0.00002 1.90277 A17 1.85839 0.00000 0.00000 0.00000 -0.00001 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00001 1.93029 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89777 A21 1.91469 0.00000 0.00000 0.00001 0.00000 1.91469 A22 1.92935 0.00000 0.00000 -0.00001 0.00000 1.92934 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90767 0.00000 -0.00001 -0.00002 -0.00002 1.90765 A26 1.92727 0.00000 0.00000 0.00002 0.00001 1.92729 A27 1.94335 0.00000 0.00000 -0.00001 0.00000 1.94334 A28 1.92683 0.00000 0.00000 -0.00002 -0.00002 1.92681 A29 1.88489 0.00000 0.00000 0.00003 0.00003 1.88492 A30 1.91509 0.00000 0.00000 0.00000 0.00001 1.91510 A31 1.90283 0.00000 -0.00001 -0.00001 -0.00001 1.90282 A32 1.88968 0.00000 0.00000 0.00000 -0.00001 1.88968 A33 1.92179 0.00000 0.00000 0.00001 0.00001 1.92180 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92640 A35 1.92847 0.00000 0.00000 0.00001 0.00001 1.92848 A36 1.89918 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 -0.00001 -0.00001 1.89596 A38 1.89130 0.00000 0.00000 -0.00001 -0.00001 1.89129 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 -0.00001 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00001 2.15394 A42 1.92602 0.00000 0.00000 0.00001 0.00001 1.92603 A43 2.11058 0.00000 0.00001 0.00000 0.00001 2.11059 A44 2.24635 0.00000 -0.00001 -0.00001 -0.00002 2.24633 A45 1.99293 0.00000 0.00000 -0.00001 -0.00001 1.99292 A46 2.08169 0.00000 0.00000 0.00000 0.00001 2.08169 A47 2.20851 0.00000 -0.00001 0.00001 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A57 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09195 A58 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A59 2.09745 0.00000 0.00000 0.00000 0.00001 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09866 0.00000 0.00000 0.00001 0.00001 2.09868 A67 2.13997 0.00000 0.00000 -0.00001 -0.00001 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00001 0.00001 2.11889 A80 2.08292 0.00000 0.00000 0.00000 -0.00001 2.08292 A81 2.08420 0.00000 0.00000 -0.00001 -0.00001 2.08419 A82 2.05135 0.00000 0.00000 0.00000 0.00001 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14081 0.00000 0.00000 -0.00001 0.00000 3.14081 A85 3.14274 0.00000 -0.00001 0.00000 -0.00001 3.14273 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.12824 0.00000 -0.00002 -0.00002 -0.00004 3.12820 D3 0.00820 0.00000 0.00001 -0.00001 0.00000 0.00820 D4 -3.11211 0.00000 0.00001 0.00001 0.00002 -3.11209 D5 1.24439 0.00000 0.00002 0.00000 0.00002 1.24441 D6 -0.87052 0.00000 0.00000 0.00000 0.00000 -0.87052 D7 -2.97054 0.00000 0.00001 -0.00001 -0.00001 -2.97055 D8 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D9 3.08520 0.00000 0.00001 0.00001 0.00002 3.08522 D10 -0.00700 0.00000 0.00000 0.00000 -0.00001 -0.00701 D11 3.14065 0.00000 0.00000 -0.00002 -0.00001 3.14063 D12 -3.07972 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0.00000 0.00005 -0.00001 0.00004 0.30780 D68 -2.84839 0.00000 0.00003 -0.00004 -0.00001 -2.84840 D69 -0.01458 0.00000 -0.00001 0.00002 0.00001 -0.01458 D70 3.13828 0.00000 0.00000 0.00000 0.00001 3.13829 D71 3.10362 0.00000 -0.00001 -0.00001 -0.00002 3.10360 D72 -0.02670 0.00000 0.00001 -0.00002 -0.00001 -0.02672 D73 2.83217 0.00000 -0.00004 0.00001 -0.00003 2.83214 D74 -0.30774 0.00000 -0.00005 0.00002 -0.00003 -0.30776 D75 -0.32121 0.00000 -0.00006 0.00003 -0.00003 -0.32124 D76 2.82207 0.00000 -0.00007 0.00004 -0.00003 2.82204 D77 3.13137 0.00000 -0.00001 0.00003 0.00001 3.13139 D78 -0.02953 0.00000 -0.00001 0.00003 0.00002 -0.02951 D79 -0.01189 0.00000 -0.00001 0.00002 0.00001 -0.01188 D80 3.11039 0.00000 0.00000 0.00002 0.00002 3.11041 D81 -3.13500 0.00000 0.00001 -0.00003 -0.00001 -3.13501 D82 0.00074 0.00000 0.00001 -0.00004 -0.00003 0.00071 D83 0.00824 0.00000 0.00001 -0.00002 -0.00001 0.00823 D84 -3.13921 0.00000 0.00000 -0.00003 -0.00002 -3.13923 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 -0.00001 -3.11527 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01647 D89 3.13889 0.00000 0.00002 0.00001 0.00002 3.13891 D90 0.00109 0.00000 0.00000 -0.00002 -0.00001 0.00108 D91 0.00712 0.00000 0.00001 0.00001 0.00002 0.00714 D92 -3.13068 0.00000 0.00000 -0.00001 -0.00001 -3.13069 D93 3.14071 0.00000 -0.00002 0.00000 -0.00002 3.14069 D94 0.00185 0.00000 -0.00001 0.00002 0.00001 0.00187 D95 -0.00468 0.00000 0.00000 0.00002 0.00001 -0.00467 D96 3.13965 0.00000 0.00000 0.00004 0.00004 3.13970 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D99 3.13879 0.00000 -0.00001 -0.00003 -0.00003 3.13876 D100 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D101 -3.10864 0.00000 -0.00001 0.00001 -0.00001 -3.10865 D102 0.02608 0.00000 -0.00001 0.00002 0.00001 0.02609 D103 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00133 D104 3.13606 0.00000 0.00001 0.00000 0.00001 3.13607 D105 -0.02360 0.00000 0.00001 0.00001 0.00002 -0.02358 D106 3.10729 0.00000 0.00001 0.00001 0.00002 3.10730 D107 -3.13277 0.00000 -0.00001 0.00003 0.00002 -3.13275 D108 -0.00188 0.00000 -0.00001 0.00002 0.00002 -0.00187 D109 3.13980 0.00000 0.00001 -0.00001 -0.00001 3.13979 D110 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D111 0.00513 0.00000 0.00000 -0.00003 -0.00002 0.00511 D112 -3.13458 0.00000 0.00000 -0.00003 -0.00003 -3.13461 D113 -3.14076 0.00000 -0.00001 0.00003 0.00002 -3.14074 D114 -0.00012 0.00000 -0.00001 0.00000 0.00000 -0.00012 D115 -0.00105 0.00000 0.00000 0.00003 0.00003 -0.00103 D116 3.13959 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00052 D118 3.14121 0.00000 0.00001 -0.00002 -0.00002 3.14120 D119 -3.14010 0.00000 0.00000 0.00001 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00001 0.00059 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.782509D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.926014 6.672912 2 9 0 -2.016729 10.808346 2.836396 3 9 0 2.401926 9.484313 -0.008754 4 8 0 1.073514 8.395175 4.460015 5 7 0 1.118792 11.162727 5.088418 6 7 0 2.141128 10.899687 5.933375 7 7 0 2.716615 12.529637 4.474684 8 7 0 -0.509377 7.358244 6.484872 9 7 0 3.786707 4.284846 11.984525 10 6 0 3.070460 11.743873 5.526115 11 6 0 1.482704 12.129608 4.227271 12 6 0 -0.105894 10.394623 5.141430 13 6 0 -0.065445 9.168574 4.188097 14 6 0 -1.363938 8.315569 4.368369 15 6 0 -1.368345 7.099408 3.431013 16 6 0 -1.496656 7.856859 5.797038 17 6 0 -2.208047 7.236976 8.038245 18 6 0 -0.889396 7.009080 7.764277 19 6 0 2.996950 4.748049 11.272851 20 6 0 0.111141 6.432772 8.681740 21 6 0 -0.107167 6.403978 10.064317 22 6 0 0.833379 5.849560 10.917469 23 6 0 2.017905 5.320607 10.392490 24 6 0 2.251828 5.352565 9.013667 25 6 0 1.302041 5.905785 8.169077 26 6 0 0.056829 9.654375 2.746439 27 6 0 1.182354 9.332456 1.990267 28 6 0 1.304704 9.809505 0.695319 29 6 0 0.340864 10.608731 0.103117 30 6 0 -0.787634 10.936398 0.846298 31 6 0 -0.908115 10.458238 2.139696 32 1 0 4.035983 11.799228 6.008398 33 1 0 0.825728 12.505573 3.456188 34 1 0 0.919279 7.960269 5.317150 35 1 0 -2.220531 8.950656 4.131644 36 1 0 -2.756233 7.023449 8.943623 37 1 0 -1.010090 6.832999 10.484832 38 1 0 0.659236 5.832607 11.987159 39 1 0 3.171042 4.943673 8.610079 40 1 0 1.477356 5.927383 7.100000 41 1 0 1.958751 8.715637 2.422324 42 1 0 0.471898 10.964736 -0.911444 43 1 0 -1.573584 11.558326 0.434824 44 1 0 -0.944865 11.045805 4.893605 45 1 0 -0.215985 10.058855 6.173007 46 1 0 -0.485755 6.482544 3.612182 47 1 0 -2.261958 6.493606 3.598152 48 1 0 -1.360962 7.421082 2.387191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896672 0.000000 3 F 8.727250 5.419636 0.000000 4 O 4.652263 4.243717 4.787567 0.000000 5 N 5.466593 3.876684 5.517669 2.838359 0.000000 6 N 5.977983 5.185306 6.113935 3.095670 1.352151 7 N 7.655795 5.296355 5.429019 4.449019 2.190468 8 N 2.553428 5.242775 7.427182 2.771428 4.367505 9 N 9.349817 12.646113 13.144992 8.993024 10.098480 10 C 7.255468 5.830034 6.015590 4.042047 2.082863 11 C 6.608499 3.990776 5.078037 3.763986 1.344941 12 C 4.094843 3.022522 5.800191 2.419323 1.446599 13 C 4.035050 2.885041 4.878644 1.403322 2.487898 14 C 2.848245 2.997835 5.891257 2.440473 3.845611 15 C 3.718695 3.811850 5.633357 2.949667 5.044146 16 C 1.734156 4.212737 7.180165 2.946726 4.274514 17 C 1.718467 6.312727 9.542357 4.991372 5.931345 18 C 2.540043 6.323711 8.796567 4.085636 5.333462 19 C 8.192903 11.534208 12.249934 7.963408 9.106194 20 C 3.986629 7.605361 9.491274 4.753961 6.024930 21 C 4.705226 8.676850 10.828240 6.063586 6.993442 22 C 6.079448 9.900324 11.621279 6.945253 7.892340 23 C 6.761674 10.172911 11.210254 6.748267 7.941785 24 C 6.292622 9.281423 9.924614 5.601933 7.102769 25 C 4.975604 7.967862 8.994027 4.472854 6.095857 26 C 5.262924 2.374739 3.622084 2.357027 2.981234 27 C 6.428728 3.623303 2.346593 2.643860 3.598955 28 C 7.598607 4.076004 1.343639 4.028239 4.600553 29 C 7.840001 3.615095 2.350490 4.941575 5.075955 30 C 6.918819 2.342555 3.607347 4.793812 4.656315 31 C 5.594981 1.355357 4.064571 3.683335 3.646864 32 H 8.051873 6.904981 6.650946 4.770879 3.124339 33 H 6.774433 3.368127 4.859859 4.238447 2.133846 34 H 4.139511 4.783913 5.734650 0.973454 3.216809 35 H 2.846531 2.273811 6.228547 3.356653 4.118222 36 H 2.454838 7.222917 10.621088 6.054035 6.856533 37 H 4.433110 8.678437 11.348421 6.563552 7.238781 38 H 6.778894 10.754312 12.659931 7.962178 8.730062 39 H 7.115280 9.728452 9.772064 5.790987 7.435755 40 H 4.914266 7.362795 8.002560 3.636290 5.619951 41 H 6.572568 4.511688 2.587935 2.244666 3.715082 42 H 8.874304 4.501558 2.594515 5.984743 6.037882 43 H 7.356539 2.554681 4.505881 5.763229 5.390856 44 H 4.133866 2.331820 6.137783 3.359716 2.076127 45 H 3.536084 3.864891 6.737783 2.713850 2.043647 46 H 4.210912 4.653847 5.519103 2.609271 5.163134 47 H 3.469664 4.388324 6.611044 3.934989 5.954078 48 H 4.613230 3.479278 4.914957 3.342474 5.238866 6 7 8 9 10 6 N 0.000000 7 N 2.261792 0.000000 8 N 4.457706 6.418036 0.000000 9 N 9.114849 11.203543 7.625503 0.000000 10 C 1.319912 1.359463 5.741793 9.892480 0.000000 11 C 2.203865 1.320520 5.641902 11.270479 2.087285 12 C 2.435442 3.601304 3.344732 9.965424 3.472418 13 C 3.303288 4.372497 2.957963 9.973673 4.272746 14 C 4.627354 5.866906 2.475142 10.039009 5.723420 15 C 5.746333 6.874848 3.182904 10.375880 6.757478 16 C 4.744562 6.429240 1.302480 8.885842 6.003402 17 C 6.063106 8.059995 2.305028 7.760494 7.381433 18 C 5.260523 7.368941 1.379568 6.862789 6.565676 19 C 8.190549 10.336671 6.483224 1.159635 9.053835 20 C 5.623850 7.852361 2.463284 5.388113 6.850060 21 C 6.506221 8.760219 3.726234 4.831167 7.694613 22 C 7.214928 9.469926 4.871041 3.508430 8.295430 23 C 7.143181 9.353007 5.080216 2.595388 8.126982 24 C 6.345945 8.504632 4.247565 3.510253 7.326800 25 C 5.535475 7.715243 2.868347 4.833079 6.647994 26 C 4.006453 4.281171 4.423651 11.317511 4.601584 27 C 4.350123 4.329925 5.192393 11.495487 4.677831 28 C 5.415287 4.865821 6.543584 12.811259 5.495113 29 C 6.108807 5.333355 7.212168 13.893639 6.176419 30 C 5.870038 5.289930 6.683871 13.756011 6.118627 31 C 4.887204 4.783464 5.352523 12.532868 5.380498 32 H 2.098875 2.150931 6.372571 9.604279 1.080691 33 H 3.231966 2.147875 6.119675 12.209843 3.147000 34 H 3.242350 4.981896 1.940893 8.135402 4.357397 35 H 5.105784 6.107552 3.316851 10.932722 6.143387 36 H 6.933322 8.957767 3.347523 7.717324 8.240881 37 H 6.869053 9.080853 4.065252 5.634840 8.084333 38 H 8.032410 10.272307 5.828240 3.489505 9.083070 39 H 6.610565 8.651870 4.887959 3.492847 7.467508 40 H 5.150283 7.212337 2.524451 5.647089 6.232708 41 H 4.138939 4.396946 4.943528 10.696215 4.476564 42 H 7.045716 6.041361 8.287048 14.896808 6.985824 43 H 6.668355 5.972413 7.441525 14.663963 6.893679 44 H 3.259728 3.972868 4.039788 10.880234 4.124343 45 H 2.514042 4.193948 2.734344 9.117811 3.749464 46 H 5.639114 6.896841 3.003291 9.652975 6.632601 47 H 6.652367 7.873256 3.486014 10.573373 7.727679 48 H 6.077891 6.861604 4.185706 11.333283 6.940957 11 12 13 14 15 11 C 0.000000 12 C 2.523787 0.000000 13 C 3.341559 1.553600 0.000000 14 C 4.761320 2.550051 1.564033 0.000000 15 C 5.836559 3.921448 2.559722 1.535482 0.000000 16 C 5.440325 2.967202 2.521439 1.506361 2.487624 17 C 7.216856 4.772978 4.810972 3.917125 4.685148 18 C 6.660111 4.353746 4.258095 3.669373 4.360588 19 C 10.316034 8.894142 8.894551 8.911589 9.277883 20 C 7.360530 5.317627 5.263897 4.932134 5.495763 21 C 8.329563 6.337197 6.494204 6.138198 6.787851 22 C 9.198879 7.409620 7.556996 7.334856 7.902958 23 C 9.201025 7.604590 7.592212 7.529721 7.943109 24 C 8.332434 6.780518 6.574025 6.590292 6.879182 25 C 7.369290 5.594514 5.325787 5.230667 5.568209 26 C 3.217570 2.512056 1.526215 2.538038 3.004600 27 C 3.594225 3.566176 2.532651 3.629468 3.683520 28 C 4.229568 4.701069 3.806258 4.779622 4.687626 29 C 4.541532 5.062611 4.350426 5.133938 5.129487 30 C 4.243720 4.382516 3.848946 4.427850 4.662668 31 C 3.587124 3.107734 2.563059 3.125026 3.627816 32 H 3.130623 4.458665 5.201494 6.632098 7.611701 33 H 1.080526 2.857283 3.530643 4.814856 5.834485 34 H 4.346110 2.647251 1.924693 2.497900 3.087364 35 H 4.881478 2.752525 2.166811 1.092302 2.155046 36 H 8.141585 5.731124 5.870002 4.953888 5.685145 37 H 8.568848 6.484958 6.782045 6.303518 7.067933 38 H 10.027272 8.262047 8.513472 8.264641 8.883890 39 H 8.584705 7.244494 6.919434 7.065963 7.216367 40 H 6.835217 5.128246 4.622200 4.608491 4.788854 41 H 3.890970 3.804640 2.724055 3.871358 3.833956 42 H 5.365169 6.107057 5.433254 6.185855 6.097884 43 H 4.904070 5.065615 4.698133 5.102176 5.375986 44 H 2.740751 1.090563 2.189775 2.811705 4.229960 45 H 3.310505 1.090418 2.180626 2.759268 4.195807 46 H 6.011863 4.217494 2.779046 2.168642 1.091929 47 H 6.795792 4.716805 3.511147 2.172377 1.092462 48 H 5.800220 4.242991 2.824068 2.173749 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431736 0.000000 18 C 2.226550 1.365956 0.000000 19 C 7.735743 6.614334 5.703160 0.000000 20 C 3.596461 2.537609 1.474768 4.228480 0.000000 21 C 4.717119 3.035217 2.503640 3.719973 1.400003 22 C 5.973033 4.411930 3.775587 2.453703 2.420796 23 C 6.316873 5.203230 4.267416 1.435753 2.792728 24 C 5.537989 4.938920 3.764612 2.454498 2.420654 25 C 4.155233 3.756315 2.486668 3.721087 1.399565 26 C 3.866592 6.243132 5.750794 10.267232 6.753478 27 C 4.883236 7.243197 6.559682 10.510753 7.370988 28 C 6.139054 8.536737 7.913698 11.847625 8.752704 29 C 6.585592 8.990659 8.553620 12.890514 9.543803 30 C 5.873338 8.211419 7.955666 12.701644 9.082103 31 C 4.526555 6.845380 6.597950 11.457325 7.748650 32 H 6.796840 7.995144 7.091402 8.860767 7.165891 33 H 5.699437 7.612959 7.191155 11.224687 8.043378 34 H 2.465305 4.208049 3.188180 7.078520 3.782432 35 H 2.119887 4.265956 4.328702 9.791876 5.699105 36 H 3.490287 1.079727 2.208199 6.610738 2.939271 37 H 4.822908 2.753921 2.728917 4.585232 2.160667 38 H 6.860252 5.078137 4.649202 2.674211 3.403881 39 H 6.179584 5.875443 4.633405 2.675618 3.403755 40 H 3.776948 4.022130 2.685674 4.594854 2.150317 41 H 4.905715 7.147532 6.289733 9.754560 6.914146 42 H 7.651002 10.058590 9.631639 13.909713 10.615932 43 H 6.516142 8.768616 8.653591 13.591632 9.855009 44 H 3.360066 5.098193 4.953685 9.792570 6.061781 45 H 2.574929 3.925612 3.505247 8.033432 4.421451 46 H 2.772050 4.808897 4.204767 8.592064 5.104819 47 H 2.698008 4.502214 4.416587 9.465944 5.610540 48 H 3.440258 5.717155 5.413426 10.251413 6.539510 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407763 1.399463 0.000000 24 C 2.788225 2.425586 1.398891 0.000000 25 C 2.413711 2.788632 2.407999 1.386175 0.000000 26 C 8.008952 9.046844 9.004969 7.912126 6.708761 27 C 8.684995 9.588915 9.348285 8.143185 7.066406 28 C 10.068223 10.972496 10.709528 9.484528 8.431849 29 C 10.821561 11.825502 11.689650 10.520312 9.386228 30 C 10.294549 11.398776 11.425320 10.350045 9.126713 31 C 8.937458 10.065884 10.152115 9.127136 7.871661 32 H 7.919905 8.351898 8.078703 7.333098 6.846579 33 H 9.042517 9.998664 10.057699 9.169779 8.123755 34 H 5.100120 5.985486 5.825278 4.715935 3.535660 35 H 6.793267 8.061674 8.386881 7.535410 6.162841 36 H 2.942320 4.261384 5.271743 5.279909 4.280033 37 H 1.084509 2.133707 3.385943 3.872483 3.401234 38 H 2.147361 1.083904 2.156640 3.407117 3.872506 39 H 3.872203 3.407250 2.156106 1.083988 2.147861 40 H 3.394854 3.872187 3.391292 2.142975 1.083571 41 H 8.246929 9.035948 8.663329 7.405535 6.430529 42 H 11.899712 12.892590 12.728914 11.540036 10.427750 43 H 11.020200 12.176589 12.286702 11.257965 10.001954 44 H 6.998897 8.151691 8.473113 7.720541 6.495930 45 H 5.339688 6.428784 6.726463 6.025664 4.851463 46 H 6.463710 7.450370 7.320586 6.160134 4.928910 47 H 6.816337 7.972974 8.115182 7.141711 5.825888 48 H 7.845048 8.947093 8.939438 7.825676 6.543540 26 27 28 29 30 26 C 0.000000 27 C 1.393641 0.000000 28 C 2.405899 1.385436 0.000000 29 C 2.824646 2.428645 1.385082 0.000000 30 C 2.442793 2.786063 2.381294 1.390393 0.000000 31 C 1.394793 2.379028 2.720964 2.393795 1.384208 32 H 5.574445 5.511219 6.296641 7.067074 7.117515 33 H 3.037149 3.513513 3.888521 3.882807 3.446269 34 H 3.197244 3.608360 4.992950 5.876654 5.635549 35 H 2.756879 4.038675 4.997322 5.053612 4.097544 36 H 7.296587 8.318242 9.606655 10.029996 9.206152 37 H 8.305492 9.122046 10.490587 11.129296 10.478011 38 H 10.017969 10.604737 11.989078 12.811837 12.339404 39 H 8.140719 8.187687 9.476443 10.605244 10.576397 40 H 5.904393 6.147432 7.491369 8.494881 8.326416 41 H 2.145597 1.081633 2.146362 3.402952 3.867592 42 H 3.907612 3.404263 2.147047 1.083163 2.162609 43 H 3.409815 3.868991 3.377983 2.162608 1.083431 44 H 2.747688 3.986226 4.920833 4.979248 4.051837 45 H 3.461127 4.469712 5.690319 6.120132 5.428691 46 H 3.332330 3.679021 4.773102 5.479257 5.251482 47 H 4.011564 4.744222 5.669452 5.993680 5.429984 48 H 2.669605 3.206144 3.958885 4.274847 3.880787 31 32 33 34 35 31 C 0.000000 32 H 6.419440 0.000000 33 H 2.988468 4.161542 0.000000 34 H 4.435699 4.992922 4.912404 0.000000 35 H 2.821896 7.126046 4.730050 3.499242 0.000000 36 H 7.842623 8.806691 8.543773 5.247697 5.211165 37 H 9.099123 8.376440 9.216841 5.630110 6.805338 38 H 10.992068 9.096624 10.832066 7.005968 8.928852 39 H 9.429518 7.383462 9.446979 5.001367 8.073497 40 H 7.129076 6.497440 7.548149 2.760911 5.623671 41 H 3.366817 5.165593 4.088548 3.167192 4.521439 42 H 3.386803 7.828364 4.644952 6.929816 6.061223 43 H 2.135329 7.911384 3.972733 6.557247 4.570007 44 H 2.816132 5.159385 2.707782 3.629732 2.568572 45 H 4.111708 4.597306 3.801670 2.534833 3.068138 46 H 4.260604 7.379369 6.166133 2.657952 3.061187 47 H 4.436021 8.580382 6.760007 3.902091 2.514641 48 H 3.080688 7.836346 5.637057 3.751651 2.474181 36 37 38 39 40 36 H 0.000000 37 H 2.336795 0.000000 38 H 4.727223 2.458540 0.000000 39 H 6.290414 4.956422 4.301632 0.000000 40 H 4.745901 4.297047 4.956069 2.473175 0.000000 41 H 8.223255 8.795588 10.074059 7.347495 5.466878 42 H 11.094003 12.212397 13.883364 11.584385 9.516780 43 H 9.714084 11.119752 13.085327 11.536893 9.243393 44 H 5.988577 7.000987 8.948133 8.245538 6.077300 45 H 4.831445 5.443215 7.240964 6.601240 4.560239 46 H 5.819958 6.901526 8.477833 6.381165 4.040654 47 H 5.394359 7.007761 8.907622 7.552430 5.154223 48 H 6.715035 8.126546 9.938000 8.087086 5.700681 41 42 43 44 45 41 H 0.000000 42 H 4.287561 0.000000 43 H 4.950598 2.519679 0.000000 44 H 4.468545 5.975983 4.531963 0.000000 45 H 4.538869 7.175182 6.084260 1.772627 0.000000 46 H 3.518249 6.439746 6.086258 4.761951 4.406881 47 H 4.912675 6.913857 6.010980 4.912784 4.850452 48 H 3.563370 5.176664 4.579709 4.426496 4.754075 46 47 48 46 H 0.000000 47 H 1.776293 0.000000 48 H 1.774104 1.771561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729779 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5540665927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5116133049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000057 0.000005 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3652 732. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001805 0.000000609 0.000003070 2 9 -0.000000553 0.000002050 -0.000000748 3 9 -0.000002470 0.000000140 0.000000058 4 8 -0.000001325 0.000002972 -0.000003524 5 7 0.000001001 0.000000972 0.000002929 6 7 0.000000914 0.000001541 -0.000004232 7 7 0.000002999 -0.000006209 0.000002573 8 7 0.000000096 -0.000001295 -0.000001107 9 7 -0.000001186 -0.000002192 -0.000002838 10 6 0.000001122 0.000000813 0.000001109 11 6 0.000001437 0.000003672 -0.000002728 12 6 0.000001948 -0.000001977 0.000005417 13 6 0.000002395 -0.000003172 0.000002013 14 6 0.000003761 -0.000003551 0.000000665 15 6 -0.000001423 0.000000392 0.000000590 16 6 -0.000000385 -0.000002825 0.000000456 17 6 -0.000001867 -0.000001939 0.000002642 18 6 0.000000266 0.000002616 -0.000001900 19 6 0.000002532 -0.000003516 0.000000789 20 6 -0.000000194 0.000000660 0.000000216 21 6 0.000000855 -0.000001018 -0.000000539 22 6 -0.000000262 0.000000152 -0.000004452 23 6 -0.000003041 -0.000001895 -0.000000042 24 6 -0.000001660 -0.000002988 -0.000001614 25 6 -0.000001880 -0.000000825 -0.000000730 26 6 0.000002911 -0.000000890 -0.000004119 27 6 -0.000001187 -0.000000185 -0.000001228 28 6 -0.000000665 -0.000001283 0.000002649 29 6 0.000000091 0.000002230 0.000002991 30 6 0.000000178 0.000000649 0.000001022 31 6 -0.000001342 0.000002628 -0.000000240 32 1 0.000001647 -0.000001484 0.000000059 33 1 0.000000125 -0.000000018 0.000001668 34 1 -0.000002145 0.000000545 0.000000060 35 1 -0.000000003 0.000003923 -0.000000278 36 1 -0.000000929 0.000001332 0.000000658 37 1 0.000001935 -0.000000711 -0.000000051 38 1 0.000000108 -0.000001361 0.000000068 39 1 -0.000000650 -0.000000346 -0.000001444 40 1 -0.000000244 -0.000000241 -0.000001419 41 1 -0.000001655 0.000001349 -0.000000751 42 1 -0.000000726 0.000001529 -0.000000331 43 1 0.000000044 0.000001938 0.000000354 44 1 0.000001616 0.000002138 -0.000000438 45 1 0.000000882 -0.000000776 0.000000711 46 1 -0.000002207 0.000002198 0.000000748 47 1 -0.000001324 0.000001153 0.000000491 48 1 -0.000001344 0.000002497 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005056 RMS 0.000001310 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= 8.76D-10 DEPred=-2.78D-10 R=-3.15D+00 Trust test=-3.15D+00 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00108 0.00230 0.00368 0.00535 Eigenvalues --- 0.00700 0.00734 0.00841 0.00950 0.01293 Eigenvalues --- 0.01423 0.01510 0.01632 0.01744 0.01769 Eigenvalues --- 0.01810 0.01889 0.01942 0.02043 0.02089 Eigenvalues --- 0.02108 0.02169 0.02234 0.02252 0.02300 Eigenvalues --- 0.02349 0.02398 0.02531 0.02622 0.02799 Eigenvalues --- 0.02894 0.03037 0.03472 0.03995 0.04396 Eigenvalues --- 0.04511 0.04721 0.04907 0.05072 0.05280 Eigenvalues --- 0.05342 0.05503 0.05808 0.06163 0.06569 Eigenvalues --- 0.07234 0.07933 0.08062 0.08667 0.10673 Eigenvalues --- 0.11100 0.12533 0.12876 0.13189 0.13735 Eigenvalues --- 0.14079 0.14146 0.14403 0.14834 0.14935 Eigenvalues --- 0.15516 0.15529 0.15670 0.15960 0.16065 Eigenvalues --- 0.17277 0.17556 0.17958 0.18687 0.19173 Eigenvalues --- 0.19632 0.20630 0.20707 0.21516 0.21569 Eigenvalues --- 0.22151 0.22319 0.22614 0.22747 0.22858 Eigenvalues --- 0.23288 0.24536 0.24728 0.25242 0.26005 Eigenvalues --- 0.26849 0.27007 0.27463 0.29695 0.29898 Eigenvalues --- 0.29996 0.30451 0.32294 0.32803 0.33454 Eigenvalues --- 0.33623 0.34039 0.34208 0.34425 0.34793 Eigenvalues --- 0.34942 0.35223 0.35349 0.35495 0.35588 Eigenvalues --- 0.35716 0.35826 0.35920 0.36140 0.36779 Eigenvalues --- 0.36888 0.37038 0.37483 0.38582 0.38928 Eigenvalues --- 0.39934 0.40508 0.42384 0.42667 0.44173 Eigenvalues --- 0.44726 0.45512 0.45667 0.46083 0.47308 Eigenvalues --- 0.47562 0.47896 0.48911 0.49451 0.49922 Eigenvalues --- 0.49956 0.51737 0.52834 0.54406 0.57670 Eigenvalues --- 0.60228 0.62259 1.24822 Eigenvalue 1 is 3.47D-07 Eigenvector: D76 D74 D75 D73 D67 1 0.35149 0.32753 0.32541 0.30144 -0.15960 D68 D61 D58 D62 D18 1 -0.15809 -0.15714 -0.15426 -0.15359 0.15204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-8.06483726D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08043 0.38052 0.02727 0.21738 0.29441 Iteration 1 RMS(Cart)= 0.00052872 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00010 0.00010 3.27718 R2 3.24743 0.00000 0.00000 0.00001 0.00000 3.24744 R3 2.56125 0.00000 0.00000 0.00003 0.00003 2.56128 R4 2.53911 0.00000 0.00000 0.00001 0.00000 2.53911 R5 2.65189 -0.00001 -0.00001 -0.00002 -0.00003 2.65186 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 -0.00001 -0.00004 -0.00005 2.55515 R8 2.54157 0.00000 0.00001 -0.00004 -0.00003 2.54154 R9 2.73368 0.00000 0.00000 -0.00006 -0.00006 2.73362 R10 2.49427 0.00000 0.00000 0.00002 0.00001 2.49429 R11 2.56901 0.00000 -0.00001 0.00006 0.00005 2.56906 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 -0.00001 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 -0.00002 -0.00002 2.60699 R15 2.19139 0.00000 0.00000 0.00002 0.00001 2.19140 R16 2.04221 0.00000 0.00000 0.00003 0.00003 2.04224 R17 2.04190 0.00000 0.00000 -0.00004 -0.00004 2.04186 R18 2.93588 0.00000 0.00001 -0.00001 0.00000 2.93588 R19 2.06087 0.00000 0.00000 0.00002 0.00002 2.06088 R20 2.06059 0.00000 0.00000 -0.00003 -0.00003 2.06057 R21 2.95559 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88413 0.00000 0.00001 0.00004 0.00006 2.88418 R23 2.90164 0.00000 -0.00001 -0.00003 -0.00004 2.90161 R24 2.84661 0.00000 -0.00001 0.00008 0.00007 2.84668 R25 2.06415 0.00000 0.00001 -0.00002 -0.00001 2.06414 R26 2.06345 0.00000 0.00000 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 -0.00002 -0.00002 2.06410 R29 2.58128 0.00000 0.00001 0.00002 0.00002 2.58131 R30 2.04039 0.00000 0.00000 0.00002 0.00003 2.04042 R31 2.78691 0.00000 0.00000 -0.00002 -0.00002 2.78689 R32 2.71318 0.00000 0.00001 -0.00003 -0.00002 2.71316 R33 2.64562 0.00000 0.00000 -0.00001 -0.00001 2.64561 R34 2.64479 0.00000 0.00000 0.00001 0.00001 2.64480 R35 2.61840 0.00000 -0.00001 0.00001 0.00000 2.61840 R36 2.04943 0.00000 0.00000 -0.00001 -0.00001 2.04941 R37 2.64460 0.00000 0.00000 -0.00002 -0.00003 2.64458 R38 2.04828 0.00000 0.00000 -0.00002 -0.00002 2.04827 R39 2.64352 0.00000 0.00000 0.00002 0.00002 2.64354 R40 2.61949 0.00000 0.00000 0.00001 0.00000 2.61949 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 -0.00001 -0.00004 -0.00005 2.63355 R44 2.63578 0.00000 0.00000 0.00000 0.00001 2.63578 R45 2.61810 0.00000 -0.00001 -0.00004 -0.00005 2.61805 R46 2.04399 0.00000 0.00000 -0.00002 -0.00002 2.04397 R47 2.61743 0.00000 0.00000 -0.00003 -0.00003 2.61740 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 0.00004 0.00003 2.61581 R51 2.04739 0.00000 0.00000 0.00001 0.00001 2.04740 A1 1.56290 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 -0.00002 3.13200 D122 0.00095 0.00000 0.00000 0.00003 0.00004 0.00099 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00007 0.00007 -3.13968 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002765 0.000006 NO RMS Displacement 0.000529 0.000004 NO Predicted change in Energy=-2.266987D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991979 7.925227 6.672564 2 9 0 -2.016789 10.808578 2.836539 3 9 0 2.401573 9.484515 -0.009040 4 8 0 1.073505 8.395077 4.459670 5 7 0 1.118817 11.162298 5.088739 6 7 0 2.140847 10.899111 5.933981 7 7 0 2.716985 12.528978 4.475459 8 7 0 -0.509327 7.358367 6.484752 9 7 0 3.786748 4.285257 11.984583 10 6 0 3.070446 11.743151 5.527007 11 6 0 1.483103 12.129095 4.227683 12 6 0 -0.105935 10.394335 5.141458 13 6 0 -0.065501 9.168441 4.187929 14 6 0 -1.363969 8.315389 4.368119 15 6 0 -1.368307 7.099262 3.430749 16 6 0 -1.496714 7.856605 5.796803 17 6 0 -2.208129 7.236520 8.037994 18 6 0 -0.889362 7.009108 7.764115 19 6 0 2.997011 4.748524 11.272917 20 6 0 0.111250 6.433105 8.681670 21 6 0 -0.106810 6.404941 10.064293 22 6 0 0.833719 5.850575 10.917502 23 6 0 2.017996 5.321082 10.392543 24 6 0 2.251724 5.352506 9.013664 25 6 0 1.301962 5.905678 8.169010 26 6 0 0.056693 9.654441 2.746299 27 6 0 1.182139 9.332577 1.990035 28 6 0 1.304421 9.809719 0.695141 29 6 0 0.340631 10.609088 0.103087 30 6 0 -0.787792 10.936765 0.846356 31 6 0 -0.908244 10.458437 2.139715 32 1 0 4.035815 11.798429 6.009642 33 1 0 0.826430 12.505115 3.456399 34 1 0 0.919382 7.960135 5.316809 35 1 0 -2.220556 8.950485 4.131432 36 1 0 -2.756321 7.022817 8.943343 37 1 0 -1.009539 6.834390 10.484768 38 1 0 0.659746 5.834070 11.987217 39 1 0 3.170790 4.943282 8.610093 40 1 0 1.477130 5.926891 7.099903 41 1 0 1.958539 8.715719 2.421999 42 1 0 0.471653 10.965205 -0.911437 43 1 0 -1.573704 11.558843 0.435024 44 1 0 -0.944881 11.045610 4.893748 45 1 0 -0.216079 10.058348 6.172943 46 1 0 -0.485834 6.482302 3.612140 47 1 0 -2.262049 6.493582 3.597627 48 1 0 -1.360595 7.421033 2.386972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896917 0.000000 3 F 8.727291 5.419630 0.000000 4 O 4.652506 4.243755 4.787485 0.000000 5 N 5.466788 3.876796 5.517950 2.838185 0.000000 6 N 5.977908 5.185391 6.114618 3.095641 1.352127 7 N 7.655982 5.296646 5.429453 4.448641 2.190450 8 N 2.553461 5.242696 7.427192 2.771476 4.366875 9 N 9.349762 12.646006 13.145264 8.993143 10.097733 10 C 7.255470 5.830266 6.016364 4.041853 2.082865 11 C 6.608806 3.991026 5.078111 3.763573 1.344924 12 C 4.095123 3.022517 5.800258 2.419286 1.446569 13 C 4.035253 2.885105 4.878617 1.403306 2.487877 14 C 2.848352 2.997983 5.891153 2.440494 3.845570 15 C 3.718588 3.812170 5.633256 2.949621 5.044104 16 C 1.734210 4.212812 7.180149 2.946846 4.274338 17 C 1.718470 6.312793 9.542410 4.991571 5.931139 18 C 2.540030 6.323612 8.796581 4.085720 5.332861 19 C 8.192843 11.534076 12.250172 7.963514 9.105392 20 C 3.986598 7.605187 9.491318 4.754004 6.024086 21 C 4.705241 8.676432 10.828102 6.063463 6.992192 22 C 6.079443 9.899957 11.621230 6.945183 7.891144 23 C 6.761632 10.172773 11.210452 6.748369 7.940949 24 C 6.292539 9.281476 9.924975 5.602169 7.102267 25 C 4.975526 7.967923 8.994316 4.473087 6.095381 26 C 5.263092 2.374764 3.622048 2.357020 2.981403 27 C 6.428839 3.623299 2.346573 2.643824 3.599147 28 C 7.598681 4.075996 1.343641 4.028177 4.600829 29 C 7.840116 3.615105 2.350472 4.941534 5.076252 30 C 6.918996 2.342583 3.607324 4.793813 4.656591 31 C 5.595161 1.355373 4.064549 3.683337 3.647072 32 H 8.051773 6.905245 6.652028 4.770796 3.124357 33 H 6.774905 3.368436 4.859462 4.237925 2.133819 34 H 4.139811 4.783980 5.734570 0.973455 3.216464 35 H 2.846683 2.273934 6.228385 3.356644 4.118248 36 H 2.454855 7.223016 10.621158 6.054254 6.856382 37 H 4.433158 8.677795 11.348077 6.563278 7.237252 38 H 6.778906 10.753812 12.659774 7.962030 8.728675 39 H 7.115176 9.728648 9.772612 5.791330 7.435502 40 H 4.914152 7.363057 8.003022 3.636714 5.619845 41 H 6.572656 4.511667 2.587910 2.244593 3.715156 42 H 8.874418 4.501578 2.594486 5.984695 6.038194 43 H 7.356737 2.554701 4.505870 5.763238 5.391102 44 H 4.134198 2.331798 6.137842 3.359706 2.076171 45 H 3.536304 3.864841 6.737826 2.713817 2.043564 46 H 4.210581 4.654250 5.519361 2.609321 5.163101 47 H 3.469530 4.388462 6.610832 3.935063 5.954039 48 H 4.613234 3.479679 4.914544 3.342108 5.238711 6 7 8 9 10 6 N 0.000000 7 N 2.261789 0.000000 8 N 4.456864 6.417287 0.000000 9 N 9.113826 11.202244 7.625510 0.000000 10 C 1.319919 1.359489 5.740939 9.891085 0.000000 11 C 2.203848 1.320517 5.641275 11.269520 2.087308 12 C 2.435348 3.601268 3.344289 9.965048 3.472369 13 C 3.303315 4.372426 2.957828 9.973621 4.272754 14 C 4.627232 5.866860 2.475164 10.039042 5.723339 15 C 5.746232 6.874798 3.183067 10.375996 6.757406 16 C 4.744208 6.429018 1.302478 8.885838 6.003081 17 C 6.062593 8.059685 2.305067 7.760416 7.380930 18 C 5.259627 7.368172 1.379557 6.862778 6.564746 19 C 8.189442 10.335343 6.483225 1.159642 9.052385 20 C 5.622656 7.851225 2.463265 5.388113 6.848746 21 C 6.504537 8.758580 3.726145 4.831186 7.692750 22 C 7.213305 9.468245 4.870983 3.508456 8.293541 23 C 7.142007 9.351697 5.080229 2.595381 8.125519 24 C 6.345200 8.503735 4.247620 3.510225 7.325805 25 C 5.534750 7.714448 2.868414 4.833065 6.647090 26 C 4.006772 4.281368 4.423614 11.317567 4.601929 27 C 4.350616 4.330134 5.192402 11.495669 4.678327 28 C 5.415887 4.866262 6.543577 12.811445 5.495811 29 C 6.109355 5.333917 7.212160 13.893757 6.177126 30 C 5.870458 5.290463 6.683860 13.756056 6.119212 31 C 4.887495 4.783840 5.352468 12.532858 5.380911 32 H 2.098905 2.150984 6.371671 9.602588 1.080708 33 H 3.231928 2.147849 6.119166 12.208991 3.147001 34 H 3.241983 4.981322 1.940986 8.135461 4.356887 35 H 5.105699 6.107641 3.316815 10.932705 6.143396 36 H 6.932833 8.957504 3.347574 7.717197 8.240396 37 H 6.867062 9.078937 4.065082 5.634882 8.082178 38 H 8.030564 10.270372 5.828150 3.489551 9.080916 39 H 6.610162 8.651238 4.888043 3.492790 7.466840 40 H 5.150035 7.211969 2.524588 5.647069 6.232298 41 H 4.139378 4.396916 4.943554 10.696464 4.476913 42 H 7.046299 6.041982 8.287051 14.896942 6.986593 43 H 6.668708 5.972963 7.441512 14.663963 6.894229 44 H 3.259641 3.972985 4.039401 10.879826 4.124370 45 H 2.513779 4.193845 2.733700 9.117365 3.749272 46 H 5.639024 6.896786 3.003322 9.652966 6.632524 47 H 6.652272 7.873206 3.486456 10.573820 7.727612 48 H 6.077697 6.861453 4.185736 11.333241 6.940796 11 12 13 14 15 11 C 0.000000 12 C 2.523771 0.000000 13 C 3.341441 1.553599 0.000000 14 C 4.761291 2.550043 1.564029 0.000000 15 C 5.836512 3.921430 2.559712 1.535463 0.000000 16 C 5.440186 2.967123 2.521460 1.506400 2.487623 17 C 7.216714 4.772938 4.811048 3.917211 4.685174 18 C 6.659520 4.353372 4.258001 3.669388 4.360685 19 C 10.315041 8.893720 8.894476 8.911616 9.278016 20 C 7.359639 5.317106 5.263745 4.932138 5.495910 21 C 8.328253 6.336369 6.493866 6.138131 6.788031 22 C 9.197564 7.408872 7.556718 7.334817 7.903139 23 C 9.200036 7.604136 7.592126 7.529757 7.943271 24 C 8.331780 6.780308 6.574086 6.590371 6.879296 25 C 7.368704 5.594309 5.325842 5.230743 5.568312 26 C 3.217617 2.512106 1.526245 2.538039 3.004669 27 C 3.594185 3.566221 2.532644 3.629411 3.683494 28 C 4.229691 4.701129 3.806244 4.779550 4.687601 29 C 4.541800 5.062679 4.350441 5.133928 5.129589 30 C 4.244053 4.382586 3.848997 4.427912 4.662887 31 C 3.587373 3.107775 2.563101 3.125081 3.628014 32 H 3.130665 4.458623 5.201564 6.632031 7.611662 33 H 1.080504 2.857293 3.530449 4.814861 5.834448 34 H 4.345596 2.647140 1.924674 2.497981 3.087369 35 H 4.881590 2.752540 2.166786 1.092296 2.155067 36 H 8.141514 5.731144 5.870110 4.953994 5.685167 37 H 8.567280 6.483878 6.781533 6.303362 7.068101 38 H 10.025749 8.261157 8.513103 8.264564 8.884079 39 H 8.584271 7.244469 6.919616 7.066080 7.216457 40 H 6.834985 5.128319 4.622440 4.608623 4.788910 41 H 3.890716 3.804636 2.724005 3.871267 3.833851 42 H 5.365466 6.107130 5.433270 6.185851 6.097996 43 H 4.904438 5.065663 4.698190 5.102276 5.376283 44 H 2.740928 1.090573 2.189807 2.811766 4.230050 45 H 3.310476 1.090404 2.180571 2.759157 4.195647 46 H 6.011811 4.217480 2.779128 2.168602 1.091925 47 H 6.795744 4.716791 3.511147 2.172369 1.092461 48 H 5.800059 4.242864 2.823854 2.173668 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431781 0.000000 18 C 2.226532 1.365969 0.000000 19 C 7.735733 6.614251 5.703142 0.000000 20 C 3.596437 2.537580 1.474758 4.228474 0.000000 21 C 4.717058 3.035284 2.503642 3.719972 1.399997 22 C 5.972992 4.411943 3.775586 2.453705 2.420794 23 C 6.316874 5.203166 4.267411 1.435740 2.792734 24 C 5.538004 4.938797 3.764588 2.454480 2.420649 25 C 4.155247 3.756200 2.486645 3.721079 1.399569 26 C 3.866634 6.243220 5.750763 10.267264 6.753415 27 C 4.883260 7.243285 6.559697 10.510909 7.371005 28 C 6.139052 8.536794 7.913691 11.847780 8.752704 29 C 6.585620 8.990725 8.553600 12.890603 9.543769 30 C 5.873404 8.211506 7.955639 12.701663 9.082036 31 C 4.526601 6.845448 6.597886 11.457290 7.748538 32 H 6.796481 7.994502 7.090355 8.859025 7.164401 33 H 5.699398 7.612993 7.190720 11.223818 8.042652 34 H 2.465488 4.208300 3.188309 7.078574 3.782484 35 H 2.119902 4.266036 4.328673 9.791849 5.699052 36 H 3.490348 1.079741 2.208236 6.610609 2.939252 37 H 4.822788 2.754093 2.728905 4.585243 2.160639 38 H 6.860190 5.078182 4.649198 2.674217 3.403870 39 H 6.179615 5.875287 4.633373 2.675587 3.403745 40 H 3.776984 4.021973 2.685638 4.594849 2.150317 41 H 4.905726 7.147626 6.289774 9.754784 6.914209 42 H 7.651035 10.058660 9.631629 13.909818 10.615909 43 H 6.516223 8.768702 8.653553 13.591608 9.854919 44 H 3.360027 5.098161 4.953326 9.792119 6.061268 45 H 2.574719 3.925479 3.504711 8.032926 4.420774 46 H 2.771883 4.808672 4.204671 8.592072 5.104808 47 H 2.698137 4.502413 4.416974 9.466415 5.611033 48 H 3.440232 5.717204 5.413447 10.251393 6.539538 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407758 1.399449 0.000000 24 C 2.788211 2.425574 1.398901 0.000000 25 C 2.413711 2.788636 2.408019 1.386176 0.000000 26 C 8.008684 9.046641 9.004985 7.912311 6.708928 27 C 8.684819 9.588816 9.348416 8.143484 7.066663 28 C 10.068024 10.972376 10.709652 9.484827 8.432097 29 C 10.821307 11.825317 11.689716 10.520565 9.386444 30 C 10.294247 11.398535 11.425324 10.350242 9.126893 31 C 8.937118 10.065603 10.152067 9.127272 7.871787 32 H 7.917781 8.349699 8.076969 7.331920 6.845534 33 H 9.041423 9.997550 10.056851 9.169213 8.123264 34 H 5.100030 5.985427 5.825344 4.716100 3.535847 35 H 6.793126 8.061562 8.386860 7.535445 6.162875 36 H 2.942484 4.261436 5.271640 5.279716 4.279866 37 H 1.084502 2.133717 3.385938 3.872462 3.401217 38 H 2.147356 1.083896 2.156614 3.407097 3.872502 39 H 3.872183 3.407230 2.156106 1.083982 2.147854 40 H 3.394850 3.872190 3.391315 2.142987 1.083570 41 H 8.246819 9.035919 8.663525 7.405890 6.430829 42 H 11.899466 12.892413 12.728993 11.540306 10.427979 43 H 11.019860 12.176302 12.286666 11.258134 10.002114 44 H 6.998050 8.150914 8.472639 7.720325 6.495733 45 H 5.338719 6.427928 6.725905 6.025337 4.851124 46 H 6.463739 7.450410 7.320619 6.160124 4.928872 47 H 6.816941 7.973568 8.115690 7.142104 5.826264 48 H 7.845106 8.947139 8.939454 7.825644 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393615 0.000000 28 C 2.405865 1.385413 0.000000 29 C 2.824631 2.428619 1.385067 0.000000 30 C 2.442804 2.786046 2.381272 1.390381 0.000000 31 C 1.394796 2.379006 2.720940 2.393791 1.384227 32 H 5.574900 5.511908 6.297571 7.067978 7.118229 33 H 3.036953 3.513083 3.888211 3.882734 3.446413 34 H 3.197253 3.608332 4.992898 5.876631 5.635576 35 H 2.756811 4.038553 4.997184 5.053534 4.097541 36 H 7.296701 8.318351 9.606732 10.030084 9.206264 37 H 8.305025 9.121671 10.490176 11.128818 10.477482 38 H 10.017658 10.604532 11.988844 12.811525 12.339030 39 H 8.141050 8.188150 9.476919 10.605673 10.576758 40 H 5.904755 6.147883 7.491806 8.495294 8.326798 41 H 2.145551 1.081620 2.146333 3.402914 3.867561 42 H 3.907599 3.404234 2.147032 1.083165 2.162602 43 H 3.409829 3.868979 3.377973 2.162614 1.083436 44 H 2.747733 3.986258 4.920883 4.979310 4.051902 45 H 3.461132 4.469730 5.690348 6.120163 5.428721 46 H 3.332639 3.679324 4.773426 5.479676 5.251950 47 H 4.011528 4.744121 5.669295 5.993592 5.429991 48 H 2.669444 3.205785 3.958589 4.274809 3.880976 31 32 33 34 35 31 C 0.000000 32 H 6.419940 0.000000 33 H 2.988585 4.161564 0.000000 34 H 4.435725 4.992461 4.911885 0.000000 35 H 2.821882 7.126054 4.730242 3.499304 0.000000 36 H 7.842719 8.806031 8.543902 5.247963 5.211280 37 H 9.098565 8.374009 9.215523 5.629906 6.805094 38 H 10.991663 9.094109 10.830766 7.005848 8.928693 39 H 9.429806 7.382658 9.446582 5.001595 8.073580 40 H 7.129403 6.496960 7.547951 2.761266 5.623773 41 H 3.366778 5.166174 4.087931 3.167124 4.521296 42 H 3.386807 7.829358 4.644909 6.929788 6.061156 43 H 2.135346 7.912046 3.973007 6.557286 4.570052 44 H 2.816170 5.159388 2.708075 3.629685 2.568662 45 H 4.111702 4.597081 3.801725 2.534706 3.068071 46 H 4.260999 7.379331 6.166082 2.657916 3.061185 47 H 4.436031 8.580344 6.759969 3.902290 2.514566 48 H 3.080842 7.836235 5.636901 3.751383 2.474248 36 37 38 39 40 36 H 0.000000 37 H 2.337251 0.000000 38 H 4.727347 2.458558 0.000000 39 H 6.290164 4.956394 4.301605 0.000000 40 H 4.745675 4.297020 4.956064 2.473185 0.000000 41 H 8.223366 8.795290 10.073934 7.348016 5.467367 42 H 11.094095 12.211922 13.883055 11.584836 9.517204 43 H 9.714196 11.119177 13.084896 11.537227 9.243759 44 H 5.988606 6.999861 8.947194 8.245506 6.077379 45 H 4.831397 5.441995 7.239984 6.601096 4.560169 46 H 5.819708 6.901540 8.477882 6.381145 4.040569 47 H 5.394541 7.008398 8.908258 7.552747 5.154467 48 H 6.715105 8.126604 9.938055 8.087023 5.700602 41 42 43 44 45 41 H 0.000000 42 H 4.287519 0.000000 43 H 4.950572 2.519693 0.000000 44 H 4.468532 5.976053 4.532003 0.000000 45 H 4.538854 7.175222 6.084271 1.772619 0.000000 46 H 3.518458 6.440182 6.086772 4.762040 4.406652 47 H 4.912572 6.913769 6.011052 4.912822 4.850340 48 H 3.562877 5.176658 4.580064 4.426546 4.753833 46 47 48 46 H 0.000000 47 H 1.776310 0.000000 48 H 1.774108 1.771573 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322667 0.0729816 0.0655173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5645911817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5221380567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000593 -0.000008 -0.000131 Rot= 1.000000 -0.000003 0.000006 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3657 3597. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3061 1579. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265746 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019494 0.000004008 -0.000012373 2 9 0.000010318 -0.000005680 -0.000007600 3 9 -0.000000930 0.000000317 -0.000000165 4 8 0.000002365 -0.000010600 0.000003046 5 7 -0.000003761 -0.000003954 -0.000000592 6 7 0.000024675 0.000004854 0.000006157 7 7 0.000022013 -0.000016733 0.000016256 8 7 -0.000008832 -0.000004422 -0.000006448 9 7 -0.000011524 0.000006063 -0.000011860 10 6 -0.000012233 0.000015132 -0.000006543 11 6 0.000013115 0.000010351 0.000000138 12 6 -0.000019322 -0.000007683 0.000003034 13 6 -0.000002914 0.000010997 -0.000013416 14 6 0.000003340 -0.000007679 0.000033173 15 6 -0.000002227 0.000006101 0.000002819 16 6 -0.000013691 0.000006551 -0.000002951 17 6 0.000008224 0.000000358 -0.000004791 18 6 -0.000010254 0.000001812 0.000017931 19 6 0.000017040 -0.000015311 0.000015901 20 6 0.000009491 -0.000004878 -0.000002300 21 6 -0.000002617 -0.000005075 -0.000003584 22 6 -0.000004228 0.000001952 -0.000001679 23 6 -0.000001077 0.000001113 -0.000018741 24 6 -0.000001861 0.000004121 -0.000000658 25 6 -0.000001753 -0.000001654 0.000008327 26 6 -0.000018919 0.000006951 0.000019971 27 6 0.000008821 -0.000011058 0.000002197 28 6 0.000014434 0.000000310 -0.000010815 29 6 -0.000004111 0.000008427 -0.000010842 30 6 -0.000011896 -0.000000136 0.000021719 31 6 -0.000007892 0.000012837 -0.000003583 32 1 -0.000008465 -0.000004396 -0.000009362 33 1 -0.000010335 0.000005907 -0.000008124 34 1 -0.000002261 0.000004377 0.000000021 35 1 -0.000005139 0.000004981 -0.000005199 36 1 0.000007189 0.000000867 -0.000006951 37 1 -0.000003440 0.000000351 0.000003115 38 1 -0.000001831 -0.000000350 0.000006150 39 1 0.000002159 -0.000004327 -0.000003156 40 1 0.000000073 -0.000003073 -0.000002947 41 1 0.000004734 -0.000006228 0.000000613 42 1 -0.000001462 0.000000962 0.000000692 43 1 0.000002452 -0.000001414 0.000000617 44 1 0.000010290 0.000000146 -0.000002448 45 1 -0.000003199 -0.000000751 0.000008075 46 1 -0.000001633 -0.000001497 -0.000002732 47 1 0.000000012 0.000000169 -0.000000082 48 1 -0.000002434 -0.000003114 -0.000010011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033173 RMS 0.000008893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025309 RMS 0.000005592 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 2.27D-08 DEPred=-2.27D-09 R=-1.00D+01 Trust test=-1.00D+01 RLast= 2.27D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00005 0.00182 0.00213 0.00333 0.00475 Eigenvalues --- 0.00703 0.00737 0.00861 0.00907 0.01292 Eigenvalues --- 0.01383 0.01505 0.01626 0.01729 0.01762 Eigenvalues --- 0.01863 0.01933 0.01995 0.02069 0.02095 Eigenvalues --- 0.02119 0.02189 0.02234 0.02294 0.02304 Eigenvalues --- 0.02348 0.02390 0.02510 0.02624 0.02806 Eigenvalues --- 0.02927 0.03056 0.03473 0.04072 0.04383 Eigenvalues --- 0.04676 0.04701 0.04912 0.05053 0.05168 Eigenvalues --- 0.05350 0.05469 0.05800 0.06147 0.06748 Eigenvalues --- 0.07251 0.07871 0.07992 0.08759 0.10774 Eigenvalues --- 0.11280 0.12573 0.12836 0.13536 0.13923 Eigenvalues --- 0.14065 0.14236 0.14453 0.14863 0.15225 Eigenvalues --- 0.15501 0.15654 0.15717 0.16003 0.16095 Eigenvalues --- 0.17538 0.17715 0.18512 0.18949 0.19159 Eigenvalues --- 0.19888 0.20601 0.21165 0.21442 0.21789 Eigenvalues --- 0.22140 0.22331 0.22664 0.22805 0.22965 Eigenvalues --- 0.23291 0.24612 0.25089 0.25297 0.26216 Eigenvalues --- 0.26822 0.27454 0.27970 0.29508 0.29848 Eigenvalues --- 0.30182 0.30474 0.32259 0.32943 0.33445 Eigenvalues --- 0.33625 0.34031 0.34288 0.34435 0.34815 Eigenvalues --- 0.35044 0.35202 0.35423 0.35490 0.35663 Eigenvalues --- 0.35766 0.35864 0.35983 0.36270 0.36809 Eigenvalues --- 0.37014 0.37068 0.37545 0.38653 0.39475 Eigenvalues --- 0.39925 0.40565 0.42442 0.42694 0.44149 Eigenvalues --- 0.44796 0.45485 0.45560 0.46776 0.47317 Eigenvalues --- 0.47683 0.48312 0.48940 0.49533 0.49871 Eigenvalues --- 0.50214 0.51736 0.52658 0.54596 0.57747 Eigenvalues --- 0.60267 0.62170 1.24208 Eigenvalue 1 is 4.63D-05 Eigenvector: D73 D75 D74 D76 D6 1 -0.30317 -0.27859 -0.26429 -0.23971 -0.23784 D5 D7 D32 D31 D30 1 -0.21339 -0.20793 0.18355 0.17554 0.17098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-1.48296488D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03099 0.20669 0.59983 0.07118 0.09131 Iteration 1 RMS(Cart)= 0.00047907 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27718 -0.00003 -0.00010 -0.00002 -0.00012 3.27706 R2 3.24744 0.00000 -0.00001 -0.00002 -0.00003 3.24741 R3 2.56128 -0.00001 -0.00003 0.00000 -0.00003 2.56125 R4 2.53911 0.00000 -0.00001 0.00000 -0.00001 2.53910 R5 2.65186 0.00000 0.00002 0.00000 0.00002 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55515 0.00001 0.00004 0.00001 0.00005 2.55520 R8 2.54154 0.00002 0.00004 -0.00002 0.00002 2.54156 R9 2.73362 0.00002 0.00006 -0.00003 0.00003 2.73365 R10 2.49429 -0.00001 -0.00002 0.00003 0.00001 2.49430 R11 2.56906 -0.00002 -0.00005 -0.00005 -0.00010 2.56896 R12 2.49542 0.00001 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00003 0.00003 2.46135 R14 2.60699 0.00000 0.00002 -0.00002 0.00000 2.60699 R15 2.19140 -0.00002 -0.00001 0.00001 0.00000 2.19141 R16 2.04224 -0.00001 -0.00003 -0.00002 -0.00005 2.04219 R17 2.04186 0.00002 0.00004 -0.00002 0.00002 2.04188 R18 2.93588 0.00001 0.00002 -0.00003 -0.00001 2.93587 R19 2.06088 -0.00001 -0.00002 0.00000 -0.00002 2.06086 R20 2.06057 0.00001 0.00003 0.00005 0.00008 2.06064 R21 2.95559 0.00000 0.00001 0.00003 0.00004 2.95562 R22 2.88418 -0.00001 -0.00004 -0.00002 -0.00006 2.88412 R23 2.90161 0.00001 0.00003 -0.00005 -0.00002 2.90159 R24 2.84668 -0.00002 -0.00007 -0.00002 -0.00009 2.84659 R25 2.06414 0.00001 0.00002 0.00000 0.00001 2.06415 R26 2.06344 0.00000 0.00001 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06410 0.00001 0.00002 0.00000 0.00003 2.06413 R29 2.58131 -0.00002 -0.00002 -0.00004 -0.00006 2.58125 R30 2.04042 -0.00001 -0.00003 -0.00003 -0.00005 2.04036 R31 2.78689 0.00000 0.00002 -0.00004 -0.00002 2.78687 R32 2.71316 0.00001 0.00003 -0.00001 0.00002 2.71317 R33 2.64561 0.00000 0.00001 -0.00003 -0.00002 2.64559 R34 2.64480 0.00000 -0.00001 -0.00002 -0.00003 2.64477 R35 2.61840 0.00000 -0.00001 0.00002 0.00002 2.61841 R36 2.04941 0.00000 0.00001 0.00001 0.00002 2.04943 R37 2.64458 0.00001 0.00002 -0.00002 0.00001 2.64458 R38 2.04827 0.00001 0.00002 0.00000 0.00002 2.04829 R39 2.64354 0.00000 -0.00002 0.00001 -0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 -0.00001 2.61949 R41 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04766 R43 2.63355 0.00002 0.00004 0.00003 0.00007 2.63362 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61805 0.00002 0.00004 0.00001 0.00005 2.61810 R46 2.04397 0.00001 0.00002 0.00003 0.00005 2.04401 R47 2.61740 0.00001 0.00003 -0.00001 0.00002 2.61742 R48 2.62744 0.00001 0.00002 0.00000 0.00001 2.62745 R49 2.04689 0.00000 0.00000 -0.00001 -0.00002 2.04687 R50 2.61581 -0.00001 -0.00003 0.00000 -0.00004 2.61577 R51 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 -0.00001 0.00000 -0.00001 -0.00002 1.86316 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.11046 0.00001 0.00006 -0.00001 0.00005 2.11051 A5 2.25788 0.00000 -0.00004 0.00001 -0.00003 2.25785 A6 1.78762 0.00000 -0.00001 -0.00002 -0.00003 1.78760 A7 1.78547 0.00000 0.00000 0.00001 0.00002 1.78549 A8 1.95825 0.00000 0.00000 -0.00001 0.00000 1.95825 A9 2.00977 0.00001 0.00004 0.00000 0.00004 2.00981 A10 2.12249 0.00000 -0.00001 -0.00002 -0.00004 2.12245 A11 2.15090 -0.00001 -0.00002 0.00002 0.00000 2.15090 A12 1.92906 0.00000 0.00000 0.00000 -0.00001 1.92905 A13 2.14427 0.00000 -0.00002 0.00001 0.00000 2.14427 A14 2.20984 0.00000 0.00002 -0.00001 0.00001 2.20985 A15 1.95466 0.00000 0.00000 0.00004 0.00004 1.95469 A16 1.90286 -0.00001 -0.00010 0.00002 -0.00007 1.90279 A17 1.85832 0.00000 0.00007 -0.00005 0.00002 1.85835 A18 1.93033 0.00000 -0.00004 -0.00001 -0.00004 1.93028 A19 1.91780 0.00000 0.00005 -0.00003 0.00002 1.91782 A20 1.89776 0.00000 0.00002 0.00002 0.00004 1.89780 A21 1.91466 0.00000 0.00002 -0.00004 -0.00002 1.91464 A22 1.92939 0.00000 -0.00004 0.00003 -0.00001 1.92937 A23 1.86859 0.00001 0.00003 0.00003 0.00006 1.86865 A24 1.91565 0.00001 0.00000 0.00000 -0.00001 1.91564 A25 1.90768 0.00000 -0.00002 0.00000 -0.00002 1.90767 A26 1.92727 0.00000 0.00001 -0.00001 0.00001 1.92727 A27 1.94335 0.00000 -0.00001 -0.00001 -0.00002 1.94333 A28 1.92680 0.00000 0.00002 0.00005 0.00007 1.92687 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91508 0.00000 0.00001 -0.00004 -0.00003 1.91505 A31 1.90288 0.00000 -0.00005 0.00001 -0.00004 1.90284 A32 1.88966 0.00000 0.00002 0.00001 0.00003 1.88969 A33 1.92177 0.00000 0.00001 -0.00001 0.00000 1.92177 A34 1.92642 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92840 0.00001 0.00007 0.00002 0.00009 1.92849 A36 1.89921 0.00000 -0.00003 -0.00001 -0.00004 1.89917 A37 1.89598 -0.00001 -0.00002 0.00000 -0.00002 1.89596 A38 1.89133 0.00000 -0.00003 0.00001 -0.00002 1.89131 A39 1.98454 0.00000 0.00002 -0.00001 0.00001 1.98455 A40 2.14464 -0.00001 -0.00003 0.00000 -0.00002 2.14462 A41 2.15392 0.00000 0.00001 0.00001 0.00001 2.15394 A42 1.92600 0.00001 0.00002 0.00002 0.00004 1.92604 A43 2.11060 0.00000 -0.00001 -0.00001 -0.00002 2.11058 A44 2.24635 -0.00001 -0.00001 -0.00001 -0.00002 2.24634 A45 1.99297 -0.00001 -0.00004 0.00000 -0.00004 1.99293 A46 2.08169 0.00001 0.00000 0.00001 0.00001 2.08170 A47 2.20846 0.00000 0.00004 -0.00001 0.00004 2.20850 A48 2.11371 -0.00001 -0.00002 0.00000 -0.00003 2.11368 A49 2.09039 0.00001 0.00003 0.00001 0.00003 2.09042 A50 2.07909 0.00000 0.00000 0.00000 -0.00001 2.07908 A51 2.10650 0.00000 0.00000 0.00001 0.00000 2.10651 A52 2.09970 0.00000 0.00003 0.00000 0.00003 2.09972 A53 2.07682 0.00000 -0.00003 0.00000 -0.00003 2.07680 A54 2.08842 0.00000 -0.00001 0.00001 0.00000 2.08842 A55 2.10001 0.00000 0.00000 -0.00001 -0.00001 2.10000 A56 2.09471 0.00000 0.00001 0.00000 0.00001 2.09473 A57 2.09199 0.00000 -0.00003 0.00003 0.00000 2.09198 A58 2.09375 0.00000 0.00002 0.00000 0.00002 2.09376 A59 2.09745 0.00000 0.00001 -0.00002 -0.00001 2.09743 A60 2.08875 0.00000 -0.00001 0.00001 0.00000 2.08876 A61 2.09457 0.00000 0.00001 -0.00002 -0.00001 2.09456 A62 2.09985 0.00000 0.00000 0.00001 0.00001 2.09986 A63 2.10610 0.00000 0.00001 0.00000 0.00002 2.10612 A64 2.08468 0.00000 0.00000 -0.00001 -0.00001 2.08467 A65 2.09238 0.00000 -0.00002 0.00001 -0.00001 2.09238 A66 2.09866 0.00000 0.00001 -0.00002 -0.00001 2.09865 A67 2.13998 -0.00001 -0.00001 0.00001 0.00000 2.13998 A68 2.04409 0.00000 0.00000 0.00001 0.00001 2.04410 A69 2.09318 -0.00001 -0.00001 -0.00002 -0.00003 2.09315 A70 2.08826 0.00000 0.00002 -0.00001 0.00001 2.08828 A71 2.10172 0.00000 -0.00001 0.00003 0.00002 2.10174 A72 2.06981 0.00000 0.00000 0.00001 0.00001 2.06982 A73 2.07585 0.00000 0.00001 -0.00002 -0.00001 2.07584 A74 2.13753 -0.00001 -0.00001 0.00001 0.00000 2.13753 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10127 0.00000 0.00001 0.00000 0.00001 2.10128 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08136 0.00000 0.00001 0.00001 0.00002 2.08138 A79 2.11891 0.00000 -0.00002 0.00001 -0.00001 2.11890 A80 2.08291 0.00000 0.00001 -0.00001 0.00000 2.08290 A81 2.08421 0.00000 0.00000 0.00004 0.00004 2.08424 A82 2.05135 0.00000 0.00000 -0.00004 -0.00004 2.05131 A83 2.14758 0.00000 0.00001 0.00000 0.00000 2.14758 A84 3.14083 0.00000 -0.00002 -0.00002 -0.00004 3.14079 A85 3.14279 0.00000 -0.00006 -0.00007 -0.00012 3.14267 D1 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D2 3.12826 0.00000 -0.00003 0.00014 0.00011 3.12836 D3 0.00819 0.00000 0.00002 -0.00001 0.00001 0.00820 D4 -3.11210 0.00000 0.00000 0.00007 0.00006 -3.11204 D5 1.24428 0.00000 0.00011 0.00023 0.00034 1.24462 D6 -0.87065 0.00000 0.00012 0.00025 0.00037 -0.87028 D7 -2.97067 0.00000 0.00012 0.00022 0.00034 -2.97034 D8 0.00568 0.00000 -0.00001 -0.00013 -0.00014 0.00554 D9 3.08521 0.00000 -0.00001 -0.00005 -0.00005 3.08516 D10 -0.00705 0.00000 0.00004 0.00012 0.00016 -0.00689 D11 3.14059 0.00000 0.00005 0.00007 0.00012 3.14071 D12 -3.07977 0.00000 0.00004 0.00003 0.00007 -3.07970 D13 0.06788 0.00000 0.00004 -0.00002 0.00002 0.06790 D14 -1.59339 0.00000 0.00023 -0.00001 0.00023 -1.59317 D15 2.54779 0.00000 0.00035 -0.00004 0.00031 2.54809 D16 0.50322 0.00000 0.00034 -0.00005 0.00029 0.50350 D17 1.47255 0.00000 0.00024 0.00009 0.00033 1.47288 D18 -0.66946 0.00000 0.00036 0.00006 0.00041 -0.66904 D19 -2.71402 0.00000 0.00035 0.00004 0.00039 -2.71363 D20 -0.00268 0.00000 -0.00003 0.00010 0.00007 -0.00261 D21 3.13191 0.00000 0.00011 0.00002 0.00012 3.13203 D22 -0.00134 0.00000 0.00005 -0.00003 0.00002 -0.00132 D23 -3.13581 0.00000 -0.00008 0.00005 -0.00003 -3.13584 D24 0.00497 0.00000 -0.00006 -0.00005 -0.00011 0.00486 D25 3.14023 0.00000 -0.00006 0.00000 -0.00006 3.14017 D26 -0.00810 0.00000 0.00000 -0.00006 -0.00006 -0.00815 D27 -3.13634 0.00000 0.00002 -0.00016 -0.00014 -3.13648 D28 0.01482 0.00000 0.00001 0.00005 0.00007 0.01489 D29 -3.13723 0.00000 0.00007 0.00002 0.00009 -3.13714 D30 0.94146 0.00001 0.00027 -0.00021 0.00006 0.94152 D31 3.06464 0.00001 0.00023 -0.00021 0.00002 3.06467 D32 -1.10243 0.00000 0.00024 -0.00022 0.00001 -1.10241 D33 3.06780 0.00000 0.00012 -0.00016 -0.00004 3.06776 D34 -1.09220 0.00000 0.00008 -0.00016 -0.00008 -1.09228 D35 1.02391 0.00000 0.00009 -0.00017 -0.00009 1.02383 D36 -1.12009 0.00000 0.00015 -0.00016 -0.00001 -1.12010 D37 1.00310 0.00000 0.00011 -0.00016 -0.00004 1.00306 D38 3.11921 0.00000 0.00012 -0.00017 -0.00005 3.11916 D39 -1.03704 0.00000 -0.00014 -0.00003 -0.00017 -1.03721 D40 1.09465 0.00000 -0.00011 -0.00006 -0.00017 1.09448 D41 -3.12566 0.00000 -0.00007 -0.00003 -0.00010 -3.12576 D42 3.13179 0.00000 -0.00014 0.00001 -0.00013 3.13166 D43 -1.01970 -0.00001 -0.00011 -0.00002 -0.00013 -1.01983 D44 1.04318 0.00000 -0.00007 0.00001 -0.00006 1.04312 D45 1.02750 0.00000 -0.00012 0.00002 -0.00011 1.02739 D46 -3.12400 0.00000 -0.00010 -0.00001 -0.00011 -3.12410 D47 -1.06112 0.00000 -0.00006 0.00002 -0.00004 -1.06116 D48 -0.03117 0.00000 -0.00006 0.00006 0.00000 -0.03118 D49 -3.13935 0.00000 -0.00007 0.00004 -0.00004 -3.13938 D50 2.04159 0.00000 -0.00003 0.00003 -0.00001 2.04158 D51 -1.06658 0.00000 -0.00004 0.00000 -0.00004 -1.06662 D52 -2.13254 0.00000 -0.00004 0.00001 -0.00002 -2.13257 D53 1.04247 0.00000 -0.00005 -0.00001 -0.00006 1.04241 D54 1.00511 0.00000 -0.00025 -0.00002 -0.00027 1.00484 D55 3.10226 0.00000 -0.00028 -0.00004 -0.00032 3.10194 D56 -1.08931 0.00000 -0.00028 -0.00002 -0.00030 -1.08961 D57 -1.13335 0.00000 -0.00028 -0.00004 -0.00032 -1.13367 D58 0.96381 0.00000 -0.00031 -0.00006 -0.00037 0.96343 D59 3.05542 0.00000 -0.00031 -0.00004 -0.00035 3.05507 D60 3.08303 0.00000 -0.00028 -0.00003 -0.00032 3.08271 D61 -1.10300 0.00000 -0.00032 -0.00005 -0.00037 -1.10337 D62 0.98861 0.00000 -0.00032 -0.00003 -0.00035 0.98826 D63 2.36813 0.00000 -0.00034 0.00002 -0.00032 2.36781 D64 -0.78802 0.00000 -0.00036 0.00013 -0.00024 -0.78826 D65 -1.76681 0.00000 -0.00033 0.00001 -0.00032 -1.76713 D66 1.36023 0.00000 -0.00035 0.00012 -0.00024 1.35999 D67 0.30817 0.00000 -0.00037 0.00000 -0.00037 0.30780 D68 -2.84798 0.00000 -0.00039 0.00011 -0.00028 -2.84826 D69 -0.01457 0.00000 -0.00002 -0.00002 -0.00005 -0.01461 D70 3.13838 0.00000 -0.00009 0.00001 -0.00007 3.13830 D71 3.10361 0.00000 0.00000 -0.00010 -0.00010 3.10351 D72 -0.02663 0.00000 -0.00006 -0.00007 -0.00013 -0.02676 D73 2.83150 0.00000 0.00065 0.00026 0.00091 2.83241 D74 -0.30849 0.00000 0.00072 0.00022 0.00094 -0.30755 D75 -0.32197 0.00000 0.00072 0.00022 0.00094 -0.32102 D76 2.82124 0.00000 0.00079 0.00018 0.00096 2.82220 D77 3.13118 0.00000 0.00018 -0.00001 0.00017 3.13135 D78 -0.02968 0.00000 0.00015 -0.00001 0.00013 -0.02955 D79 -0.01201 0.00000 0.00011 0.00003 0.00014 -0.01187 D80 3.11031 0.00000 0.00008 0.00003 0.00011 3.11042 D81 -3.13481 0.00000 -0.00019 0.00001 -0.00017 -3.13498 D82 0.00090 0.00000 -0.00016 -0.00001 -0.00017 0.00074 D83 0.00836 0.00000 -0.00012 -0.00003 -0.00015 0.00821 D84 -3.13911 0.00000 -0.00009 -0.00005 -0.00014 -3.13926 D85 0.00731 0.00000 -0.00003 -0.00002 -0.00005 0.00726 D86 3.13906 0.00000 -0.00004 -0.00005 -0.00009 3.13897 D87 -3.11526 0.00000 0.00000 -0.00002 -0.00002 -3.11528 D88 0.01649 0.00000 -0.00001 -0.00005 -0.00006 0.01643 D89 3.13896 0.00000 -0.00006 0.00006 0.00000 3.13896 D90 0.00113 0.00000 -0.00004 0.00000 -0.00004 0.00109 D91 0.00718 0.00000 -0.00005 0.00009 0.00004 0.00722 D92 -3.13065 0.00000 -0.00003 0.00003 0.00000 -3.13065 D93 3.14064 0.00000 0.00005 -0.00006 -0.00001 3.14063 D94 0.00177 0.00000 0.00008 0.00002 0.00009 0.00186 D95 -0.00472 0.00000 0.00003 0.00000 0.00003 -0.00469 D96 3.13960 0.00000 0.00006 0.00007 0.00013 3.13973 D97 -0.00009 0.00000 0.00005 0.00002 0.00006 -0.00003 D98 -3.13578 0.00000 0.00002 0.00004 0.00006 -3.13572 D99 3.13877 0.00000 0.00002 -0.00006 -0.00004 3.13873 D100 0.00309 0.00000 0.00000 -0.00004 -0.00004 0.00304 D101 -3.10870 0.00000 0.00005 -0.00007 -0.00002 -3.10872 D102 0.02603 0.00000 0.00005 -0.00009 -0.00004 0.02599 D103 0.00127 0.00000 0.00006 -0.00005 0.00001 0.00128 D104 3.13600 0.00000 0.00006 -0.00007 -0.00001 3.13598 D105 -0.02353 0.00000 -0.00006 0.00008 0.00002 -0.02351 D106 3.10729 0.00000 0.00000 0.00013 0.00013 3.10742 D107 -3.13269 0.00000 -0.00007 0.00006 -0.00001 -3.13270 D108 -0.00187 0.00000 -0.00001 0.00010 0.00009 -0.00177 D109 3.13984 0.00000 -0.00004 0.00003 -0.00001 3.13983 D110 0.00017 0.00000 -0.00008 -0.00002 -0.00010 0.00007 D111 0.00516 0.00000 -0.00003 0.00005 0.00002 0.00518 D112 -3.13451 0.00000 -0.00007 0.00000 -0.00007 -3.13458 D113 -3.14075 0.00000 -0.00001 -0.00001 -0.00001 -3.14076 D114 -0.00014 0.00000 0.00002 0.00003 0.00005 -0.00009 D115 -0.00108 0.00000 0.00003 0.00004 0.00007 -0.00100 D116 3.13953 0.00000 0.00006 0.00008 0.00014 3.13967 D117 0.00051 0.00000 0.00002 0.00001 0.00003 0.00054 D118 3.14115 0.00000 0.00006 0.00007 0.00012 3.14128 D119 -3.14009 0.00000 0.00000 -0.00003 -0.00003 -3.14012 D120 0.00056 0.00000 0.00003 0.00003 0.00006 0.00062 D121 3.13200 0.00000 0.00002 -0.00004 -0.00002 3.13198 D122 0.00099 0.00000 -0.00003 -0.00009 -0.00012 0.00087 D123 -0.00867 0.00000 -0.00001 -0.00010 -0.00011 -0.00878 D124 -3.13968 0.00000 -0.00007 -0.00014 -0.00021 -3.13989 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002990 0.000006 NO RMS Displacement 0.000479 0.000004 NO Predicted change in Energy=-2.393264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991766 7.925857 6.672796 2 9 0 -2.016750 10.808558 2.836434 3 9 0 2.401609 9.484252 -0.009044 4 8 0 1.073549 8.395189 4.459875 5 7 0 1.118911 11.162540 5.088604 6 7 0 2.141103 10.899327 5.933682 7 7 0 2.716959 12.529311 4.475201 8 7 0 -0.509357 7.358176 6.484768 9 7 0 3.786720 4.285138 11.984639 10 6 0 3.070606 11.743411 5.526560 11 6 0 1.483008 12.129505 4.227639 12 6 0 -0.105839 10.394549 5.141397 13 6 0 -0.065432 9.168557 4.187999 14 6 0 -1.363936 8.315546 4.368294 15 6 0 -1.368365 7.099436 3.430919 16 6 0 -1.496669 7.856735 5.796917 17 6 0 -2.207996 7.236954 8.038154 18 6 0 -0.889350 7.009118 7.764201 19 6 0 2.996959 4.748289 11.272926 20 6 0 0.111189 6.432917 8.681694 21 6 0 -0.107252 6.403958 10.064231 22 6 0 0.833290 5.849590 10.917437 23 6 0 2.017935 5.320845 10.392547 24 6 0 2.251981 5.352981 9.013742 25 6 0 1.302201 5.906138 8.169107 26 6 0 0.056752 9.654418 2.746357 27 6 0 1.182229 9.332461 1.990109 28 6 0 1.304477 9.809491 0.695141 29 6 0 0.340603 10.608709 0.102994 30 6 0 -0.787824 10.936423 0.846256 31 6 0 -0.908200 10.458337 2.139690 32 1 0 4.036069 11.798595 6.008959 33 1 0 0.826160 12.505659 3.456556 34 1 0 0.919238 7.960113 5.316910 35 1 0 -2.220512 8.950669 4.131599 36 1 0 -2.756178 7.023413 8.943514 37 1 0 -1.010283 6.832808 10.484696 38 1 0 0.659041 5.832549 11.987110 39 1 0 3.171280 4.944225 8.610209 40 1 0 1.477601 5.927850 7.100045 41 1 0 1.958664 8.715656 2.422148 42 1 0 0.471532 10.964633 -0.911602 43 1 0 -1.573834 11.558287 0.434805 44 1 0 -0.944730 11.045819 4.893539 45 1 0 -0.216034 10.058682 6.172960 46 1 0 -0.485751 6.482593 3.612060 47 1 0 -2.261952 6.493608 3.598083 48 1 0 -1.361017 7.421132 2.387102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896764 0.000000 3 F 8.727204 5.419634 0.000000 4 O 4.652320 4.243803 4.787592 0.000000 5 N 5.466576 3.876848 5.517969 2.838237 0.000000 6 N 5.977806 5.185454 6.114433 3.095559 1.352152 7 N 7.655767 5.296655 5.429574 4.448820 2.190453 8 N 2.553424 5.242873 7.427214 2.771494 4.367346 9 N 9.349780 12.646143 13.145256 8.993103 10.098077 10 C 7.255339 5.830259 6.016167 4.041862 2.082865 11 C 6.608560 3.991072 5.078452 3.763869 1.344935 12 C 4.094900 3.022555 5.800256 2.419270 1.446585 13 C 4.035090 2.885130 4.878640 1.403315 2.487916 14 C 2.848231 2.997977 5.891204 2.440505 3.845614 15 C 3.718626 3.812008 5.633240 2.949690 5.044133 16 C 1.734145 4.212861 7.180151 2.946801 4.274496 17 C 1.718454 6.312751 9.542337 4.991405 5.931137 18 C 2.540025 6.323738 8.796592 4.085674 5.333183 19 C 8.192860 11.534233 12.250168 7.963482 9.105795 20 C 3.986586 7.605355 9.491343 4.753988 6.024544 21 C 4.705149 8.676851 10.828364 6.063670 6.993171 22 C 6.079384 9.900339 11.621462 6.945351 7.892041 23 C 6.761637 10.172931 11.210453 6.748337 7.941376 24 C 6.292583 9.281407 9.924739 5.601913 7.102219 25 C 4.975576 7.967845 8.994095 4.472813 6.095314 26 C 5.262919 2.374777 3.622091 2.357049 2.981399 27 C 6.428712 3.623341 2.346601 2.643868 3.599149 28 C 7.598562 4.076005 1.343636 4.028250 4.600836 29 C 7.839942 3.615073 2.350469 4.941588 5.076298 30 C 6.918775 2.342525 3.607329 4.793832 4.656639 31 C 5.594976 1.355357 4.064571 3.683364 3.647078 32 H 8.051661 6.905194 6.651616 4.770677 3.124328 33 H 6.774611 3.368507 4.860177 4.238374 2.133836 34 H 4.139512 4.783976 5.734650 0.973454 3.216757 35 H 2.846535 2.273923 6.228454 3.356660 4.118250 36 H 2.454805 7.222915 10.621054 6.054057 6.856313 37 H 4.433013 8.678449 11.348556 6.563677 7.238636 38 H 6.778810 10.754320 12.660142 7.962299 8.729815 39 H 7.115254 9.728440 9.772193 5.790932 7.435143 40 H 4.914246 7.362756 8.002557 3.636140 5.619300 41 H 6.572561 4.511740 2.587979 2.244651 3.715160 42 H 8.874215 4.501520 2.594482 5.984750 6.038273 43 H 7.356468 2.554622 4.505860 5.763247 5.391228 44 H 4.134040 2.331781 6.137735 3.359666 2.076123 45 H 3.536025 3.864880 6.737892 2.713834 2.043626 46 H 4.210847 4.653980 5.518985 2.609258 5.163044 47 H 3.469557 4.388511 6.610909 3.935005 5.954059 48 H 4.613163 3.479446 4.914807 3.342497 5.238921 6 7 8 9 10 6 N 0.000000 7 N 2.261775 0.000000 8 N 4.457396 6.417796 0.000000 9 N 9.114254 11.202788 7.625511 0.000000 10 C 1.319925 1.359434 5.741479 9.891686 0.000000 11 C 2.203863 1.320518 5.641784 11.269971 2.087278 12 C 2.435419 3.601280 3.344702 9.965284 3.472402 13 C 3.303297 4.372511 2.957988 9.973688 4.272746 14 C 4.627274 5.866937 2.475142 10.039033 5.723373 15 C 5.746247 6.874878 3.182898 10.375997 6.757417 16 C 4.744413 6.429196 1.302493 8.885855 6.003278 17 C 6.062709 8.059706 2.305011 7.760450 7.381050 18 C 5.260054 7.368549 1.379559 6.862784 6.565197 19 C 8.189949 10.335945 6.483225 1.159642 9.053059 20 C 5.623249 7.851792 2.463263 5.388129 6.849406 21 C 6.505757 8.759759 3.726228 4.831189 7.694089 22 C 7.214432 9.469387 4.871046 3.508445 8.294834 23 C 7.142556 9.352305 5.080222 2.595390 8.126211 24 C 6.345156 8.503780 4.247528 3.510263 7.325857 25 C 5.534692 7.714461 2.868301 4.833091 6.647110 26 C 4.006665 4.281427 4.423678 11.317584 4.601819 27 C 4.350435 4.330235 5.192420 11.495629 4.678155 28 C 5.415717 4.866351 6.543601 12.811431 5.495622 29 C 6.109271 5.334039 7.212173 13.893767 6.177017 30 C 5.870426 5.290561 6.683877 13.756076 6.119146 31 C 4.887443 4.783861 5.352548 12.532904 5.380818 32 H 2.098868 2.150909 6.372174 9.603279 1.080682 33 H 3.231955 2.147864 6.119661 12.209427 3.146979 34 H 3.242273 4.981751 1.940903 8.135509 4.357256 35 H 5.105728 6.107648 3.316850 10.932716 6.143391 36 H 6.932904 8.957454 3.347493 7.717261 8.240472 37 H 6.868736 9.080557 4.065262 5.634864 8.083983 38 H 8.031982 10.271827 5.828247 3.489537 9.082546 39 H 6.609712 8.650909 4.887918 3.492841 7.466456 40 H 5.149390 7.211456 2.524361 5.647105 6.231715 41 H 4.139151 4.397045 4.943557 10.696378 4.476727 42 H 7.046250 6.042169 8.287036 14.896951 6.986530 43 H 6.668781 5.973156 7.441512 14.664001 6.894277 44 H 3.259712 3.972873 4.039835 10.880126 4.124350 45 H 2.513967 4.193905 2.734226 9.117646 3.749419 46 H 5.638956 6.896750 3.003274 9.653129 6.632434 47 H 6.652238 7.873284 3.485975 10.573462 7.727589 48 H 6.077904 6.861745 4.185709 11.333419 6.941007 11 12 13 14 15 11 C 0.000000 12 C 2.523779 0.000000 13 C 3.341624 1.553595 0.000000 14 C 4.761424 2.550049 1.564048 0.000000 15 C 5.836667 3.921413 2.559700 1.535453 0.000000 16 C 5.440374 2.967257 2.521494 1.506350 2.487551 17 C 7.216688 4.772911 4.810963 3.917100 4.685137 18 C 6.659858 4.353634 4.258079 3.669356 4.360613 19 C 10.315545 8.894001 8.894560 8.911603 9.277985 20 C 7.360136 5.317455 5.263859 4.932110 5.495814 21 C 8.329263 6.337122 6.494217 6.138170 6.787851 22 C 9.198525 7.409538 7.557022 7.334850 7.902997 23 C 9.200548 7.604437 7.592215 7.529736 7.943216 24 C 8.331829 6.780249 6.573950 6.590284 6.879311 25 C 7.368728 5.594232 5.325694 5.230652 5.568331 26 C 3.217835 2.512060 1.526212 2.538033 3.004582 27 C 3.594506 3.566198 2.532636 3.629440 3.683458 28 C 4.229998 4.701113 3.806245 4.779576 4.687532 29 C 4.542093 5.062675 4.350422 5.133890 5.129391 30 C 4.244275 4.382575 3.848954 4.427827 4.662615 31 C 3.587508 3.107748 2.563076 3.125047 3.627842 32 H 3.130611 4.458633 5.201472 6.632003 7.611589 33 H 1.080514 2.857288 3.530750 4.815063 5.834711 34 H 4.346053 2.647275 1.924669 2.497817 3.087209 35 H 4.881627 2.752513 2.166801 1.092304 2.155034 36 H 8.141398 5.731052 5.869982 4.953846 5.685114 37 H 8.568679 6.484972 6.782098 6.303488 7.067891 38 H 10.026962 8.262002 8.513516 8.264628 8.883906 39 H 8.584022 7.244183 6.919337 7.065964 7.216534 40 H 6.834565 5.127863 4.622028 4.608459 4.789010 41 H 3.891069 3.804624 2.724026 3.871336 3.833915 42 H 5.365800 6.107139 5.433245 6.185782 6.097741 43 H 4.904708 5.065699 4.698144 5.102133 5.375897 44 H 2.740749 1.090562 2.189764 2.811762 4.229973 45 H 3.310487 1.090446 2.180613 2.759170 4.195687 46 H 6.011868 4.217416 2.778988 2.168598 1.091932 47 H 6.795911 4.716777 3.511133 2.172353 1.092460 48 H 5.800417 4.242973 2.824051 2.173731 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.431719 0.000000 18 C 2.226544 1.365938 0.000000 19 C 7.735749 6.614284 5.703148 0.000000 20 C 3.596444 2.537565 1.474748 4.228489 0.000000 21 C 4.717098 3.035127 2.503605 3.719987 1.399987 22 C 5.973029 4.411855 3.775565 2.453711 2.420795 23 C 6.316883 5.203185 4.267409 1.435748 2.792741 24 C 5.537971 4.938878 3.764585 2.454497 2.420642 25 C 4.155212 3.756288 2.486646 3.721090 1.399553 26 C 3.866613 6.243103 5.750781 10.267293 6.753463 27 C 4.883242 7.243178 6.559688 10.510878 7.371011 28 C 6.139038 8.536700 7.913695 11.847775 8.752726 29 C 6.585566 8.990598 8.553591 12.890621 9.543792 30 C 5.873328 8.211356 7.955626 12.701694 9.082064 31 C 4.526581 6.845338 6.597923 11.457352 7.748611 32 H 6.796647 7.994657 7.090819 8.859792 7.165102 33 H 5.699589 7.612910 7.191018 11.224295 8.043099 34 H 2.465300 4.208054 3.188199 7.078620 3.782465 35 H 2.119888 4.265929 4.328673 9.791862 5.699059 36 H 3.490253 1.079714 2.208174 6.610668 2.939223 37 H 4.822890 2.753800 2.728883 4.585249 2.160654 38 H 6.860242 5.078042 4.649172 2.674236 3.403874 39 H 6.179570 5.875412 4.633382 2.675601 3.403744 40 H 3.776907 4.022117 2.685647 4.594861 2.150300 41 H 4.905725 7.147526 6.289752 9.754707 6.914186 42 H 7.650952 10.058508 9.631596 13.909832 10.615913 43 H 6.516110 8.768523 8.653525 13.591655 9.854943 44 H 3.360206 5.098225 4.953657 9.792465 6.061679 45 H 2.574880 3.925432 3.505031 8.033259 4.421198 46 H 2.771970 4.808897 4.204806 8.592202 5.104899 47 H 2.697896 4.502189 4.416596 9.466017 5.610578 48 H 3.440202 5.717140 5.413448 10.251532 6.539561 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407768 1.399452 0.000000 24 C 2.788200 2.425564 1.398898 0.000000 25 C 2.413685 2.788618 2.408013 1.386172 0.000000 26 C 8.008974 9.046894 9.005017 7.912111 6.708723 27 C 8.685064 9.589022 9.348392 8.143221 7.066407 28 C 10.068290 10.972610 10.709652 9.484585 8.431864 29 C 10.821587 11.825571 11.689733 10.520336 9.386214 30 C 10.294537 11.398797 11.425352 10.350027 9.126671 31 C 8.937441 10.065892 10.152130 9.127102 7.871611 32 H 7.919245 8.351145 8.077744 7.331959 6.845533 33 H 9.042311 9.998403 10.057328 9.169301 8.123326 34 H 5.100231 5.985616 5.825372 4.715920 3.535605 35 H 6.793212 8.061638 8.386867 7.535375 6.162804 36 H 2.942200 4.261281 5.271679 5.279861 4.280006 37 H 1.084513 2.133716 3.385946 3.872462 3.401213 38 H 2.147365 1.083907 2.156633 3.407105 3.872495 39 H 3.872179 3.407226 2.156102 1.083988 2.147861 40 H 3.394825 3.872176 3.391311 2.142983 1.083574 41 H 8.247023 9.036079 8.663458 7.405587 6.430542 42 H 11.899733 12.892660 12.729002 11.540064 10.427735 43 H 11.020155 12.176578 12.286705 11.257923 10.001890 44 H 6.998879 8.151656 8.473004 7.720326 6.495719 45 H 5.339554 6.428655 6.726265 6.025343 4.851109 46 H 6.463741 7.450442 7.320731 6.160305 4.929072 47 H 6.816292 7.972968 8.115266 7.141847 5.826025 48 H 7.845055 8.947142 8.939557 7.825813 6.543663 26 27 28 29 30 26 C 0.000000 27 C 1.393653 0.000000 28 C 2.405899 1.385439 0.000000 29 C 2.824643 2.428651 1.385078 0.000000 30 C 2.442791 2.786073 2.381288 1.390389 0.000000 31 C 1.394798 2.379048 2.720967 2.393795 1.384207 32 H 5.574678 5.511568 6.297205 7.067724 7.118060 33 H 3.037425 3.513751 3.888897 3.883371 3.446899 34 H 3.197233 3.608339 4.992930 5.876632 5.635533 35 H 2.756826 4.038613 4.997235 5.053520 4.097474 36 H 7.296542 8.318209 9.606602 10.029915 9.206067 37 H 8.305536 9.122137 10.490668 11.129333 10.478009 38 H 10.018032 10.604865 11.989213 12.811921 12.339432 39 H 8.140698 8.187714 9.476500 10.605273 10.576384 40 H 5.904297 6.147362 7.491321 8.494817 8.326333 41 H 2.145614 1.081646 2.146390 3.402977 3.867614 42 H 3.907603 3.404262 2.147038 1.083157 2.162599 43 H 3.409809 3.869000 3.377978 2.162607 1.083430 44 H 2.747609 3.986159 4.920770 4.979204 4.051801 45 H 3.461134 4.469763 5.690390 6.120201 5.428734 46 H 3.332300 3.678944 4.773005 5.479164 5.251430 47 H 4.011552 4.744160 5.669353 5.993580 5.429937 48 H 2.669588 3.206069 3.958768 4.274728 3.880725 31 32 33 34 35 31 C 0.000000 32 H 6.419761 0.000000 33 H 2.988925 4.161516 0.000000 34 H 4.435694 4.992745 4.912389 0.000000 35 H 2.821866 7.126007 4.730312 3.499171 0.000000 36 H 7.842560 8.806168 8.543705 5.247700 5.211121 37 H 9.099121 8.375973 9.216752 5.630264 6.805280 38 H 10.992081 9.095950 10.831837 7.006126 8.928805 39 H 9.429486 7.382191 9.446429 5.001309 8.073473 40 H 7.128988 6.496297 7.547646 2.760694 5.623624 41 H 3.366843 5.165785 4.088605 3.167159 4.521390 42 H 3.386794 7.829149 4.645570 6.929786 6.061107 43 H 2.135320 7.912013 3.973470 6.557226 4.569918 44 H 2.816053 5.159378 2.707786 3.629766 2.568624 45 H 4.111701 4.597235 3.801673 2.534887 3.068026 46 H 4.260619 7.379150 6.166248 2.657738 3.061162 47 H 4.436060 8.580226 6.760268 3.901919 2.514658 48 H 3.080725 7.836362 5.637366 3.751512 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727088 2.458538 0.000000 39 H 6.290380 4.956401 4.301619 0.000000 40 H 4.745896 4.297020 4.956061 2.473189 0.000000 41 H 8.223238 8.795705 10.074216 7.347531 5.466809 42 H 11.093901 12.212426 13.883451 11.584422 9.516713 43 H 9.713967 11.119714 13.085319 11.536861 9.243295 44 H 5.988606 7.001056 8.948129 8.245279 6.077003 45 H 4.831270 5.443176 7.240877 6.600890 4.559787 46 H 5.819942 6.901514 8.477887 6.381375 4.040857 47 H 5.394310 7.007650 8.907580 7.552616 5.154422 48 H 6.714998 8.126510 9.938028 8.087265 5.700831 41 42 43 44 45 41 H 0.000000 42 H 4.287581 0.000000 43 H 4.950620 2.519674 0.000000 44 H 4.468459 5.975956 4.531965 0.000000 45 H 4.538900 7.175270 6.084312 1.772669 0.000000 46 H 3.518185 6.439611 6.086177 4.761920 4.406741 47 H 4.912629 6.913701 6.010891 4.912831 4.850312 48 H 3.563328 5.176493 4.579608 4.426498 4.753985 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774111 1.771570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729793 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5552214769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5127688745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000643 -0.000023 0.000167 Rot= 1.000000 0.000004 -0.000008 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1405 194. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3221 2705. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265747 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003125 0.000004822 -0.000000471 2 9 0.000001480 -0.000005841 0.000006095 3 9 0.000002513 -0.000000773 0.000000870 4 8 -0.000004778 -0.000008887 -0.000008714 5 7 0.000001668 0.000008143 0.000011733 6 7 0.000011814 -0.000002522 -0.000018270 7 7 0.000004423 0.000013949 -0.000010824 8 7 -0.000006208 0.000014174 -0.000014737 9 7 -0.000013122 0.000002028 -0.000013911 10 6 -0.000012054 -0.000012726 0.000022217 11 6 0.000007042 -0.000009338 -0.000008637 12 6 -0.000012204 -0.000007963 0.000030586 13 6 -0.000000463 0.000005121 0.000011682 14 6 0.000005141 0.000002587 -0.000003725 15 6 0.000002016 -0.000008430 -0.000010778 16 6 0.000016005 0.000004134 0.000014033 17 6 -0.000015265 -0.000000299 0.000001526 18 6 0.000007150 -0.000006340 -0.000008734 19 6 0.000015868 -0.000004529 0.000015188 20 6 -0.000000707 -0.000004761 0.000001137 21 6 0.000003126 -0.000000725 0.000017507 22 6 -0.000010168 0.000007503 0.000000852 23 6 -0.000002702 -0.000003667 -0.000014124 24 6 0.000001796 -0.000009511 0.000000319 25 6 0.000007686 -0.000002390 -0.000006367 26 6 0.000011794 -0.000000081 -0.000004258 27 6 -0.000003892 0.000003435 0.000001657 28 6 0.000001603 -0.000005673 0.000004745 29 6 -0.000005423 0.000000355 0.000004250 30 6 0.000000834 -0.000000255 -0.000000043 31 6 -0.000000885 0.000001252 -0.000004526 32 1 0.000008620 -0.000000547 0.000002136 33 1 -0.000005130 0.000001348 -0.000005037 34 1 0.000001839 0.000002697 0.000004421 35 1 -0.000001283 0.000003400 0.000000531 36 1 -0.000005129 0.000000907 0.000009578 37 1 0.000005114 -0.000001897 0.000000366 38 1 -0.000000653 -0.000003408 -0.000001686 39 1 -0.000000607 0.000000937 -0.000002437 40 1 0.000001764 -0.000001260 0.000001058 41 1 -0.000009448 0.000004110 -0.000006699 42 1 0.000000880 0.000003609 -0.000004039 43 1 0.000001598 0.000005538 0.000000954 44 1 0.000000492 0.000003303 0.000002772 45 1 -0.000001731 0.000006692 -0.000016290 46 1 -0.000003562 0.000000868 -0.000001880 47 1 -0.000002242 0.000000465 -0.000001065 48 1 -0.000001486 0.000000445 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030586 RMS 0.000007563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020055 RMS 0.000004520 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= -8.66D-09 DEPred=-2.39D-08 R= 3.62D-01 Trust test= 3.62D-01 RLast= 2.64D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00163 0.00213 0.00307 0.00410 0.00576 Eigenvalues --- 0.00665 0.00804 0.00878 0.01290 0.01382 Eigenvalues --- 0.01468 0.01608 0.01682 0.01757 0.01789 Eigenvalues --- 0.01875 0.01943 0.01994 0.02076 0.02116 Eigenvalues --- 0.02172 0.02182 0.02249 0.02299 0.02302 Eigenvalues --- 0.02356 0.02443 0.02505 0.02619 0.02802 Eigenvalues --- 0.02932 0.03111 0.03786 0.04276 0.04430 Eigenvalues --- 0.04699 0.04832 0.04990 0.05116 0.05284 Eigenvalues --- 0.05479 0.05692 0.05808 0.06173 0.06814 Eigenvalues --- 0.07222 0.07793 0.08137 0.08755 0.10825 Eigenvalues --- 0.11598 0.12597 0.12782 0.13468 0.13908 Eigenvalues --- 0.14132 0.14360 0.14451 0.14874 0.15333 Eigenvalues --- 0.15476 0.15698 0.15721 0.16005 0.16068 Eigenvalues --- 0.17508 0.17860 0.18849 0.19055 0.19249 Eigenvalues --- 0.20521 0.21014 0.21068 0.21408 0.21736 Eigenvalues --- 0.22149 0.22338 0.22695 0.22928 0.23243 Eigenvalues --- 0.23990 0.24631 0.25114 0.25617 0.26498 Eigenvalues --- 0.27144 0.27546 0.28155 0.29327 0.29954 Eigenvalues --- 0.30233 0.30756 0.32133 0.33002 0.33591 Eigenvalues --- 0.33726 0.34227 0.34397 0.34524 0.34937 Eigenvalues --- 0.35135 0.35331 0.35471 0.35536 0.35707 Eigenvalues --- 0.35815 0.35887 0.36193 0.36265 0.36599 Eigenvalues --- 0.36902 0.37111 0.38038 0.38826 0.39629 Eigenvalues --- 0.40048 0.40710 0.42429 0.42722 0.44096 Eigenvalues --- 0.44947 0.45550 0.45746 0.47307 0.47656 Eigenvalues --- 0.47909 0.48821 0.49106 0.49615 0.49977 Eigenvalues --- 0.50876 0.51619 0.52425 0.54635 0.57820 Eigenvalues --- 0.60434 0.62169 1.24448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-1.03504995D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01292 0.02613 0.13294 0.80665 0.02136 Iteration 1 RMS(Cart)= 0.00024813 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 3.27706 0.00001 0.00002 -0.00001 0.00002 3.27708 R2 3.24741 0.00000 0.00002 0.00000 0.00002 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55520 0.00000 -0.00001 0.00000 -0.00001 2.55519 R8 2.54156 0.00001 0.00002 0.00000 0.00002 2.54158 R9 2.73365 0.00001 0.00003 0.00000 0.00003 2.73368 R10 2.49430 -0.00001 -0.00003 0.00000 -0.00003 2.49427 R11 2.56896 0.00002 0.00005 0.00000 0.00004 2.56900 R12 2.49542 0.00001 0.00000 0.00000 0.00001 2.49542 R13 2.46135 -0.00001 -0.00003 0.00000 -0.00003 2.46133 R14 2.60699 0.00001 0.00002 0.00000 0.00002 2.60701 R15 2.19141 -0.00002 -0.00001 0.00000 -0.00002 2.19139 R16 2.04219 0.00001 0.00002 0.00000 0.00002 2.04221 R17 2.04188 0.00001 0.00002 0.00000 0.00002 2.04190 R18 2.93587 0.00001 0.00003 0.00000 0.00003 2.93590 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06064 -0.00002 -0.00005 0.00000 -0.00005 2.06059 R21 2.95562 -0.00001 -0.00003 0.00000 -0.00003 2.95560 R22 2.88412 0.00000 0.00002 0.00000 0.00002 2.88414 R23 2.90159 0.00002 0.00005 0.00000 0.00005 2.90163 R24 2.84659 0.00000 0.00002 -0.00001 0.00002 2.84660 R25 2.06415 0.00000 0.00000 0.00000 0.00001 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58125 0.00002 0.00004 0.00000 0.00004 2.58128 R30 2.04036 0.00001 0.00003 0.00000 0.00003 2.04039 R31 2.78687 0.00001 0.00003 0.00000 0.00003 2.78690 R32 2.71317 0.00000 0.00001 0.00001 0.00002 2.71319 R33 2.64559 0.00001 0.00003 0.00000 0.00003 2.64562 R34 2.64477 0.00001 0.00002 0.00000 0.00002 2.64479 R35 2.61841 -0.00001 -0.00002 0.00000 -0.00002 2.61839 R36 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R37 2.64458 0.00001 0.00002 0.00000 0.00002 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64353 0.00000 -0.00001 0.00000 -0.00001 2.64352 R40 2.61949 0.00000 0.00001 0.00000 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63362 -0.00001 -0.00003 0.00000 -0.00003 2.63360 R44 2.63579 0.00000 0.00000 0.00001 0.00000 2.63579 R45 2.61810 -0.00001 -0.00001 0.00000 -0.00001 2.61809 R46 2.04401 -0.00001 -0.00003 0.00000 -0.00003 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61742 R48 2.62745 0.00000 0.00000 0.00000 0.00001 2.62746 R49 2.04687 0.00001 0.00001 0.00000 0.00001 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00000 0.00001 1.86317 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25785 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78760 0.00001 0.00002 0.00000 0.00002 1.78761 A7 1.78549 0.00000 -0.00001 0.00000 -0.00001 1.78548 A8 1.95825 0.00000 0.00001 0.00000 0.00001 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12245 0.00000 0.00002 0.00000 0.00002 2.12247 A11 2.15090 0.00000 -0.00002 0.00000 -0.00002 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14427 0.00000 -0.00002 0.00000 -0.00002 2.14425 A14 2.20985 0.00000 0.00001 0.00000 0.00002 2.20987 A15 1.95469 -0.00001 -0.00003 0.00000 -0.00003 1.95466 A16 1.90279 0.00000 -0.00003 -0.00001 -0.00003 1.90275 A17 1.85835 0.00001 0.00004 0.00000 0.00005 1.85839 A18 1.93028 0.00000 0.00000 -0.00001 0.00000 1.93028 A19 1.91782 0.00000 0.00003 0.00001 0.00004 1.91786 A20 1.89780 0.00000 -0.00002 0.00000 -0.00002 1.89778 A21 1.91464 0.00000 0.00005 0.00000 0.00004 1.91469 A22 1.92937 0.00000 -0.00002 0.00000 -0.00002 1.92935 A23 1.86865 0.00000 -0.00003 0.00000 -0.00003 1.86861 A24 1.91564 0.00000 0.00000 0.00001 0.00001 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94333 0.00000 0.00001 0.00000 0.00002 1.94335 A28 1.92687 -0.00001 -0.00004 0.00000 -0.00004 1.92683 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91505 0.00001 0.00004 0.00000 0.00004 1.91509 A31 1.90284 0.00000 -0.00001 -0.00001 -0.00001 1.90282 A32 1.88969 0.00000 -0.00001 0.00000 -0.00001 1.88968 A33 1.92177 0.00000 0.00001 0.00000 0.00002 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92849 0.00000 -0.00002 0.00000 -0.00001 1.92848 A36 1.89917 0.00000 0.00001 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89131 0.00000 -0.00001 0.00000 -0.00001 1.89130 A39 1.98455 0.00000 0.00001 0.00000 0.00001 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15394 -0.00001 0.00000 0.00000 0.00000 2.15393 A42 1.92604 -0.00001 -0.00002 0.00000 -0.00002 1.92602 A43 2.11058 0.00000 0.00001 0.00001 0.00001 2.11059 A44 2.24634 0.00000 0.00001 0.00000 0.00001 2.24634 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 -0.00001 0.00000 -0.00001 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20851 A48 2.11368 0.00000 0.00001 0.00000 0.00000 2.11368 A49 2.09042 0.00000 -0.00001 0.00000 -0.00001 2.09041 A50 2.07908 0.00000 0.00000 0.00000 0.00001 2.07909 A51 2.10651 0.00000 0.00000 0.00000 -0.00001 2.10650 A52 2.09972 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08842 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00001 0.00000 0.00001 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09198 0.00000 -0.00002 0.00000 -0.00002 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 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-3.13921 D85 0.00726 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13897 0.00000 0.00004 0.00000 0.00004 3.13901 D87 -3.11528 0.00000 0.00002 0.00000 0.00002 -3.11526 D88 0.01643 0.00000 0.00005 0.00000 0.00005 0.01648 D89 3.13896 0.00000 -0.00006 0.00000 -0.00006 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00722 0.00000 -0.00009 0.00000 -0.00009 0.00713 D92 -3.13065 0.00000 -0.00003 0.00000 -0.00003 -3.13068 D93 3.14063 0.00000 0.00007 0.00000 0.00006 3.14070 D94 0.00186 0.00000 -0.00001 0.00000 -0.00001 0.00185 D95 -0.00469 0.00000 0.00001 0.00000 0.00000 -0.00468 D96 3.13973 0.00000 -0.00007 0.00000 -0.00007 3.13965 D97 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00005 D98 -3.13572 0.00000 -0.00004 0.00000 -0.00004 -3.13576 D99 3.13873 0.00000 0.00006 0.00000 0.00006 3.13879 D100 0.00304 0.00000 0.00004 0.00000 0.00004 0.00309 D101 -3.10872 0.00000 0.00007 0.00000 0.00007 -3.10865 D102 0.02599 0.00000 0.00009 0.00000 0.00009 0.02607 D103 0.00128 0.00000 0.00005 0.00001 0.00007 0.00134 D104 3.13598 0.00000 0.00007 0.00001 0.00008 3.13606 D105 -0.02351 0.00000 -0.00008 -0.00001 -0.00009 -0.02360 D106 3.10742 0.00000 -0.00013 -0.00001 -0.00013 3.10728 D107 -3.13270 0.00000 -0.00006 -0.00002 -0.00008 -3.13278 D108 -0.00177 0.00000 -0.00011 -0.00002 -0.00013 -0.00190 D109 3.13983 0.00000 -0.00003 0.00000 -0.00003 3.13980 D110 0.00007 0.00000 0.00002 0.00000 0.00003 0.00009 D111 0.00518 0.00000 -0.00005 0.00001 -0.00004 0.00514 D112 -3.13458 0.00000 0.00001 0.00001 0.00001 -3.13457 D113 -3.14076 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D114 -0.00009 0.00000 -0.00003 -0.00001 -0.00004 -0.00012 D115 -0.00100 0.00000 -0.00005 -0.00002 -0.00006 -0.00107 D116 3.13967 0.00000 -0.00008 -0.00001 -0.00009 3.13958 D117 0.00054 0.00000 -0.00001 0.00001 0.00001 0.00054 D118 3.14128 0.00000 -0.00007 0.00001 -0.00005 3.14123 D119 -3.14012 0.00000 0.00003 0.00000 0.00003 -3.14009 D120 0.00062 0.00000 -0.00003 0.00001 -0.00003 0.00059 D121 3.13198 0.00000 0.00004 0.00001 0.00005 3.13203 D122 0.00087 0.00000 0.00009 0.00001 0.00009 0.00096 D123 -0.00878 0.00000 0.00010 0.00000 0.00010 -0.00867 D124 -3.13989 0.00000 0.00015 0.00000 0.00015 -3.13974 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001127 0.000006 NO RMS Displacement 0.000248 0.000004 NO Predicted change in Energy=-1.523875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925924 6.672863 2 9 0 -2.016750 10.808373 2.836412 3 9 0 2.401830 9.484290 -0.008826 4 8 0 1.073541 8.395177 4.459973 5 7 0 1.118804 11.162712 5.088469 6 7 0 2.141125 10.899673 5.933438 7 7 0 2.716663 12.529573 4.474728 8 7 0 -0.509361 7.358219 6.484851 9 7 0 3.786699 4.284903 11.984567 10 6 0 3.070479 11.743834 5.526181 11 6 0 1.482745 12.129571 4.227301 12 6 0 -0.105879 10.394593 5.141456 13 6 0 -0.065428 9.168562 4.188087 14 6 0 -1.363912 8.315539 4.368350 15 6 0 -1.368320 7.099395 3.430979 16 6 0 -1.496647 7.856802 5.797006 17 6 0 -2.208053 7.236911 8.038210 18 6 0 -0.889389 7.009068 7.764257 19 6 0 2.996932 4.748083 11.272892 20 6 0 0.111149 6.432795 8.681735 21 6 0 -0.107146 6.404069 10.064315 22 6 0 0.833385 5.849652 10.917479 23 6 0 2.017887 5.320629 10.392515 24 6 0 2.251804 5.352537 9.013687 25 6 0 1.302030 5.905757 8.169082 26 6 0 0.056811 9.654385 2.746424 27 6 0 1.182309 9.332447 1.990223 28 6 0 1.304641 9.809509 0.695282 29 6 0 0.340821 10.608786 0.103119 30 6 0 -0.787663 10.936455 0.846317 31 6 0 -0.908139 10.458269 2.139706 32 1 0 4.035989 11.799192 6.008488 33 1 0 0.825774 12.505536 3.456215 34 1 0 0.919319 7.960275 5.317114 35 1 0 -2.220495 8.950646 4.131625 36 1 0 -2.756250 7.023383 8.943581 37 1 0 -1.010043 6.833145 10.484822 38 1 0 0.659248 5.832753 11.987172 39 1 0 3.171016 4.943630 8.610108 40 1 0 1.477344 5.927322 7.100003 41 1 0 1.958705 8.715617 2.422259 42 1 0 0.471846 10.964811 -0.911436 43 1 0 -1.573606 11.558402 0.434859 44 1 0 -0.944838 11.045788 4.893625 45 1 0 -0.215980 10.058801 6.173025 46 1 0 -0.485727 6.482539 3.612147 47 1 0 -2.261928 6.493586 3.598112 48 1 0 -1.360938 7.421089 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652292 4.243744 4.787555 0.000000 5 N 5.466618 3.876727 5.517760 2.838364 0.000000 6 N 5.978004 5.185348 6.114064 3.095696 1.352148 7 N 7.655820 5.296396 5.429100 4.448966 2.190466 8 N 2.553426 5.242795 7.427184 2.771460 4.367491 9 N 9.349805 12.646123 13.145074 8.993058 10.098420 10 C 7.255492 5.830081 6.015724 4.042038 2.082866 11 C 6.608532 3.990815 5.078090 3.763945 1.344946 12 C 4.094862 3.022560 5.800230 2.419321 1.446603 13 C 4.035063 2.885076 4.878640 1.403316 2.487916 14 C 2.848244 2.997875 5.891220 2.440474 3.845626 15 C 3.718675 3.811888 5.633295 2.949672 5.044165 16 C 1.734154 4.212765 7.180148 2.946756 4.274535 17 C 1.718466 6.312737 9.542355 4.991414 5.931346 18 C 2.540033 6.323711 8.796572 4.085668 5.333427 19 C 8.192892 11.534223 12.250019 7.963453 9.106147 20 C 3.986615 7.605356 9.491296 4.753989 6.024869 21 C 4.705214 8.676812 10.828245 6.063594 6.993331 22 C 6.079431 9.900295 11.621307 6.945269 7.892239 23 C 6.761658 10.172921 11.210325 6.748310 7.941737 24 C 6.292602 9.281456 9.924698 5.601988 7.102758 25 C 4.975586 7.967892 8.994089 4.472908 6.095845 26 C 5.262921 2.374751 3.622078 2.357031 2.981284 27 C 6.428713 3.623309 2.346590 2.643855 3.599032 28 C 7.598586 4.076004 1.343637 4.028231 4.600628 29 C 7.839990 3.615089 2.350485 4.941571 5.076003 30 C 6.918815 2.342549 3.607343 4.793817 4.656356 31 C 5.594980 1.355356 4.064569 3.683347 3.646908 32 H 8.051893 6.905030 6.651114 4.770882 3.124342 33 H 6.774460 3.368155 4.859875 4.238393 2.133845 34 H 4.139546 4.783936 5.734640 0.973455 3.216780 35 H 2.846543 2.273816 6.228484 3.356640 4.118216 36 H 2.454835 7.222917 10.621086 6.054078 6.856528 37 H 4.433107 8.678368 11.348396 6.563541 7.238630 38 H 6.778877 10.754263 12.659948 7.962184 8.729935 39 H 7.115258 9.728498 9.772168 5.791044 7.435758 40 H 4.914248 7.362850 8.002634 3.636361 5.619976 41 H 6.572552 4.511695 2.587932 2.244655 3.715156 42 H 8.874292 4.501550 2.594511 5.984739 6.037928 43 H 7.356547 2.554678 4.505873 5.763240 5.390893 44 H 4.133904 2.331842 6.137792 3.359709 2.076115 45 H 3.536100 3.864921 6.737824 2.713864 2.043656 46 H 4.210889 4.653884 5.519053 2.609273 5.163145 47 H 3.469632 4.388358 6.610973 3.934997 5.954095 48 H 4.613209 3.479312 4.914874 3.342466 5.238885 6 7 8 9 10 6 N 0.000000 7 N 2.261781 0.000000 8 N 4.457694 6.418001 0.000000 9 N 9.114782 11.203448 7.625501 0.000000 10 C 1.319911 1.359457 5.741771 9.892390 0.000000 11 C 2.203864 1.320521 5.641881 11.270412 2.087291 12 C 2.435440 3.601306 3.344709 9.965372 3.472422 13 C 3.303312 4.372481 2.957963 9.973671 4.272755 14 C 4.627368 5.866898 2.475136 10.039003 5.723426 15 C 5.746357 6.874833 3.182913 10.375907 6.757487 16 C 4.744582 6.429244 1.302479 8.885838 6.003416 17 C 6.063105 8.059994 2.305036 7.760485 7.381433 18 C 5.260487 7.368893 1.379568 6.862789 6.565634 19 C 8.190496 10.336593 6.483227 1.159633 9.053763 20 C 5.623783 7.852280 2.463278 5.388117 6.849984 21 C 6.506098 8.760090 3.726223 4.831176 7.694482 22 C 7.214815 9.469801 4.871030 3.508443 8.295304 23 C 7.143128 9.352933 5.080215 2.595391 8.126913 24 C 6.345936 8.504592 4.247564 3.510252 7.326774 25 C 5.535465 7.715204 2.868347 4.833081 6.647968 26 C 4.006515 4.281186 4.423660 11.317538 4.601635 27 C 4.350227 4.329969 5.192399 11.495541 4.677925 28 C 5.415389 4.865878 6.543588 12.811317 5.495215 29 C 6.108873 5.333387 7.212178 13.893681 6.176486 30 C 5.870090 5.289962 6.683883 13.756036 6.118680 31 C 4.887254 4.783494 5.352535 12.532886 5.380548 32 H 2.098875 2.150930 6.372549 9.604176 1.080692 33 H 3.231962 2.147884 6.119649 12.209778 3.147006 34 H 3.242333 4.981821 1.940930 8.135426 4.357353 35 H 5.105778 6.107534 3.316848 10.932714 6.143378 36 H 6.933316 8.957765 3.347533 7.717321 8.240877 37 H 6.868887 9.080686 4.065237 5.634848 8.084160 38 H 8.032268 10.272155 5.828227 3.489526 9.082913 39 H 6.610573 8.651839 4.887957 3.492844 7.467495 40 H 5.150315 7.212329 2.524455 5.647089 6.232721 41 H 4.139052 4.396975 4.943535 10.696286 4.476659 42 H 7.045782 6.041395 8.287059 14.896856 6.985893 43 H 6.668398 5.972448 7.441544 14.663984 6.893728 44 H 3.259713 3.972868 4.039778 10.880187 4.124338 45 H 2.514043 4.193962 2.734311 9.117750 3.749474 46 H 5.639132 6.896809 3.003298 9.653012 6.632598 47 H 6.652385 7.873243 3.486021 10.573400 7.727685 48 H 6.077916 6.861587 4.185713 11.333314 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341549 1.553610 0.000000 14 C 4.761322 2.550060 1.564034 0.000000 15 C 5.836555 3.921456 2.559725 1.535478 0.000000 16 C 5.440340 2.967215 2.521452 1.506358 2.487613 17 C 7.216865 4.772974 4.810984 3.917127 4.685151 18 C 6.660077 4.353706 4.258089 3.669363 4.360601 19 C 10.315981 8.894100 8.894557 8.911588 9.277914 20 C 7.360469 5.317567 5.263884 4.932121 5.495783 21 C 8.329457 6.337099 6.494168 6.138175 6.787870 22 C 9.198779 7.409531 7.556967 7.334835 7.902978 23 C 9.200974 7.604545 7.592214 7.529715 7.943135 24 C 8.332415 6.780500 6.574042 6.590291 6.879204 25 C 7.369271 5.594495 5.325801 5.230665 5.568228 26 C 3.217581 2.512082 1.526223 2.538032 3.004594 27 C 3.594257 3.566210 2.532649 3.629439 3.683477 28 C 4.229606 4.701101 3.806256 4.779598 4.687587 29 C 4.541548 5.062634 4.350431 5.133936 5.129487 30 C 4.243740 4.382540 3.848960 4.427864 4.662689 31 C 3.587147 3.107761 2.563078 3.125040 3.627835 32 H 3.130628 4.458667 5.201509 6.632105 7.611715 33 H 1.080525 2.857288 3.530620 4.814851 5.834471 34 H 4.346052 2.647223 1.924678 2.497900 3.087379 35 H 4.881466 2.752516 2.166793 1.092307 2.155049 36 H 8.141593 5.731115 5.870012 4.953889 5.685149 37 H 8.568704 6.484827 6.781987 6.303486 7.067953 38 H 10.027146 8.261939 8.513431 8.264614 8.883910 39 H 8.584695 7.244486 6.919457 7.065964 7.216389 40 H 6.835228 5.128256 4.622233 4.608497 4.788873 41 H 3.890989 3.804668 2.724045 3.871320 3.833899 42 H 5.365184 6.107080 5.433260 6.185855 6.097887 43 H 4.904094 5.065643 4.698155 5.102204 5.376023 44 H 2.740754 1.090563 2.189777 2.811725 4.229975 45 H 3.310528 1.090419 2.180636 2.759268 4.195806 46 H 6.011844 4.217492 2.779042 2.168626 1.091926 47 H 6.795791 4.716812 3.511150 2.172375 1.092462 48 H 5.800211 4.242998 2.824064 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735743 6.614325 5.703162 0.000000 20 C 3.596452 2.537602 1.474765 4.228485 0.000000 21 C 4.717104 3.035216 2.503636 3.719979 1.400002 22 C 5.973019 4.411918 3.775580 2.453713 2.420792 23 C 6.316868 5.203215 4.267413 1.435758 2.792728 24 C 5.537984 4.938901 3.764606 2.454503 2.420651 25 C 4.155228 3.756298 2.486663 3.721094 1.399564 26 C 3.866598 6.243139 5.750795 10.267266 6.753481 27 C 4.883229 7.243202 6.559687 10.510813 7.371004 28 C 6.139044 8.536737 7.913700 11.847688 8.752717 29 C 6.585595 8.990661 8.553621 12.890562 9.543810 30 C 5.873349 8.211422 7.955665 12.701675 9.082102 31 C 4.526568 6.845384 6.597948 11.457351 7.748647 32 H 6.796854 7.995139 7.091358 8.860684 7.165809 33 H 5.699445 7.612963 7.191118 11.224635 8.043316 34 H 2.465338 4.208096 3.188217 7.078555 3.782461 35 H 2.119892 4.265964 4.328693 9.791872 5.699091 36 H 3.490290 1.079727 2.208207 6.610732 2.939274 37 H 4.822891 2.753936 2.728915 4.585236 2.160666 38 H 6.860235 5.078127 4.649194 2.674223 3.403877 39 H 6.179578 5.875421 4.633398 2.675623 3.403751 40 H 3.776946 4.022114 2.685672 4.594861 2.150318 41 H 4.905705 7.147542 6.289745 9.754637 6.914172 42 H 7.651005 10.058592 9.631642 13.909767 10.615941 43 H 6.516164 8.768624 8.653594 13.591660 9.855010 44 H 3.360092 5.098203 4.953657 9.792532 6.061731 45 H 2.574936 3.925600 3.505193 8.033379 4.421375 46 H 2.772033 4.808900 4.204782 8.592104 5.104846 47 H 2.697989 4.502211 4.416599 9.465972 5.610562 48 H 3.440246 5.717155 5.413434 10.251447 6.539527 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407762 1.399463 0.000000 24 C 2.788222 2.425585 1.398893 0.000000 25 C 2.413710 2.788631 2.408003 1.386175 0.000000 26 C 8.008930 9.046834 9.004996 7.912172 6.708800 27 C 8.684990 9.588927 9.348336 8.143252 7.066458 28 C 10.068214 10.972505 10.709579 9.484597 8.431902 29 C 10.821541 11.825497 11.689689 10.520373 9.386275 30 C 10.294518 11.398757 11.425344 10.350093 9.126753 31 C 8.937424 10.065861 10.152134 9.127177 7.871695 32 H 7.919763 8.351760 8.078626 7.333069 6.846552 33 H 9.042412 9.998566 10.057648 9.169758 8.123732 34 H 5.100130 5.985500 5.825314 4.715981 3.535709 35 H 6.793240 8.061648 8.386873 7.535408 6.162839 36 H 2.942337 4.261384 5.271732 5.279891 4.280020 37 H 1.084508 2.133701 3.385939 3.872478 3.401233 38 H 2.147357 1.083906 2.156641 3.407118 3.872507 39 H 3.872201 3.407250 2.156109 1.083988 2.147859 40 H 3.394855 3.872188 3.391297 2.142977 1.083572 41 H 8.246940 9.035977 8.663396 7.405616 6.430592 42 H 11.899694 12.892588 12.728957 11.540102 10.427802 43 H 11.020167 12.176567 12.286723 11.258012 10.001994 44 H 6.998808 8.151609 8.473073 7.720527 6.495918 45 H 5.339574 6.428682 6.726405 6.025633 4.851430 46 H 6.463741 7.450401 7.320622 6.160164 4.928936 47 H 6.816368 7.973001 8.115204 7.141724 5.825899 48 H 7.845062 8.947110 8.939466 7.825704 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824643 2.428643 1.385081 0.000000 30 C 2.442795 2.786064 2.381293 1.390392 0.000000 31 C 1.394800 2.379032 2.720964 2.393793 1.384207 32 H 5.574506 5.511332 6.296766 7.067158 7.117580 33 H 3.037132 3.513509 3.888525 3.882795 3.446268 34 H 3.197244 3.608354 4.992942 5.876650 5.635553 35 H 2.756838 4.038620 4.997268 5.053577 4.097523 36 H 7.296591 8.318246 9.606653 10.029992 9.206147 37 H 8.305442 9.122013 10.490548 11.129244 10.477947 38 H 10.017945 10.604737 11.989074 12.811815 12.339367 39 H 8.140778 8.187768 9.476529 10.605322 10.576461 40 H 5.904453 6.147502 7.491439 8.494950 8.326479 41 H 2.145592 1.081631 2.146357 3.402947 3.867590 42 H 3.907610 3.404262 2.147048 1.083164 2.162606 43 H 3.409821 3.868993 3.377981 2.162604 1.083431 44 H 2.747686 3.986231 4.920836 4.979241 4.051834 45 H 3.461150 4.469747 5.690352 6.120153 5.428712 46 H 3.332331 3.678988 4.773076 5.479268 5.251509 47 H 4.011555 4.744176 5.669408 5.993676 5.430002 48 H 2.669587 3.206081 3.958829 4.274840 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419498 0.000000 33 H 2.988470 4.161550 0.000000 34 H 4.435707 4.992887 4.912341 0.000000 35 H 2.821870 7.126039 4.730030 3.499235 0.000000 36 H 7.842619 8.806681 8.543775 5.247746 5.211171 37 H 9.099059 8.376253 9.216700 5.630104 6.805300 38 H 10.992029 9.096451 10.831943 7.005974 8.928818 39 H 9.429573 7.383449 9.446967 5.001409 8.073498 40 H 7.129135 6.497455 7.548154 2.760976 5.623680 41 H 3.366818 5.165712 4.088531 3.167183 4.521381 42 H 3.386800 7.828452 4.644941 6.929813 6.061191 43 H 2.135332 7.911441 3.972743 6.557256 4.570005 44 H 2.816131 5.159378 2.707781 3.629712 2.568573 45 H 4.111730 4.597312 3.801686 2.534818 3.068127 46 H 4.260627 7.379374 6.166105 2.657963 3.061181 47 H 4.436035 8.580392 6.759999 3.902111 2.514656 48 H 3.080702 7.836365 5.637037 3.751654 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336846 0.000000 38 H 4.727226 2.458531 0.000000 39 H 6.290393 4.956417 4.301636 0.000000 40 H 4.745887 4.297047 4.956071 2.473174 0.000000 41 H 8.223266 8.795572 10.074079 7.347589 5.466954 42 H 11.094000 12.212345 13.883344 11.584470 9.516853 43 H 9.714083 11.119686 13.085284 11.536956 9.243458 44 H 5.988581 7.000864 8.948030 8.245534 6.077316 45 H 4.831430 5.443068 7.240844 6.601219 4.560237 46 H 5.819963 6.901557 8.477867 6.381193 4.040675 47 H 5.394356 7.007802 8.907654 7.552439 5.154226 48 H 6.715035 8.126555 9.938015 8.087117 5.700707 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950597 2.519670 0.000000 44 H 4.468547 5.975976 4.531967 0.000000 45 H 4.538904 7.175204 6.084284 1.772637 0.000000 46 H 3.518198 6.439761 6.086299 4.761954 4.406871 47 H 4.912616 6.913856 6.011017 4.912802 4.850447 48 H 3.563294 5.176661 4.579747 4.426504 4.754073 46 47 48 46 H 0.000000 47 H 1.776290 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729779 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514848843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5090316727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000095 0.000018 -0.000041 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 8.44D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3491 3407. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 6 cycles NFock= 6 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 -0.000000939 0.000000975 0.000001380 2 9 0.000000737 0.000001394 0.000001297 3 9 -0.000000563 -0.000000010 -0.000000288 4 8 0.000000187 0.000000242 -0.000000424 5 7 0.000001720 -0.000000857 -0.000000341 6 7 0.000000651 -0.000001505 -0.000000046 7 7 0.000001584 0.000000150 -0.000001803 8 7 0.000000017 0.000000275 0.000000780 9 7 0.000000884 -0.000004121 -0.000000380 10 6 -0.000000058 -0.000001063 0.000001269 11 6 0.000001729 -0.000000860 0.000002406 12 6 0.000001530 0.000000104 -0.000000118 13 6 0.000000305 0.000000890 0.000000863 14 6 -0.000001029 0.000001858 -0.000000832 15 6 -0.000001538 0.000001080 -0.000000621 16 6 0.000000691 0.000000557 0.000001005 17 6 0.000000077 0.000001013 0.000000539 18 6 0.000000367 -0.000000794 -0.000000712 19 6 -0.000002244 0.000000072 -0.000004041 20 6 -0.000000612 -0.000000740 -0.000000036 21 6 0.000000057 -0.000000495 -0.000001653 22 6 0.000001720 -0.000001932 -0.000000380 23 6 -0.000000443 -0.000001730 -0.000000546 24 6 -0.000000430 -0.000001796 -0.000000495 25 6 -0.000000598 -0.000000903 -0.000000351 26 6 -0.000001477 0.000001342 -0.000000258 27 6 -0.000000723 0.000001072 -0.000000262 28 6 -0.000000202 0.000000576 0.000000422 29 6 -0.000001181 0.000001036 0.000000595 30 6 0.000000375 0.000001338 0.000000484 31 6 0.000000851 0.000000483 0.000001699 32 1 0.000001702 -0.000001908 -0.000000592 33 1 0.000001241 0.000000471 0.000000342 34 1 -0.000000738 -0.000000168 -0.000000586 35 1 0.000000295 0.000000887 0.000000971 36 1 0.000000121 0.000000637 0.000000888 37 1 0.000000498 -0.000000476 -0.000000111 38 1 0.000000505 -0.000001580 -0.000000870 39 1 -0.000001138 -0.000001715 -0.000001160 40 1 -0.000000640 -0.000000666 -0.000000568 41 1 -0.000000638 -0.000000348 -0.000000327 42 1 -0.000000433 0.000001139 0.000000188 43 1 0.000000157 0.000001789 0.000001255 44 1 -0.000000151 0.000000961 0.000001032 45 1 0.000001118 0.000000034 -0.000000234 46 1 -0.000000786 0.000000465 -0.000000146 47 1 -0.000001348 0.000001458 0.000000174 48 1 -0.000001210 0.000001372 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002116 RMS 0.000000417 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= -1.50D-08 DEPred=-1.52D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.06D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00311 0.00384 0.00449 0.00722 Eigenvalues --- 0.00780 0.00824 0.00898 0.01370 0.01516 Eigenvalues --- 0.01631 0.01665 0.01758 0.01812 0.01866 Eigenvalues --- 0.01920 0.01977 0.02036 0.02120 0.02166 Eigenvalues --- 0.02197 0.02208 0.02265 0.02307 0.02350 Eigenvalues --- 0.02389 0.02497 0.02585 0.02680 0.02929 Eigenvalues --- 0.03082 0.03197 0.03860 0.04428 0.04484 Eigenvalues --- 0.04920 0.04975 0.05165 0.05211 0.05435 Eigenvalues --- 0.05473 0.05768 0.05931 0.06401 0.07249 Eigenvalues --- 0.07380 0.07958 0.08160 0.08943 0.11094 Eigenvalues --- 0.11596 0.12565 0.12990 0.13711 0.13810 Eigenvalues --- 0.14374 0.14408 0.14479 0.14821 0.15324 Eigenvalues --- 0.15550 0.15720 0.15740 0.16004 0.16108 Eigenvalues --- 0.17515 0.17805 0.19093 0.19218 0.19568 Eigenvalues --- 0.20743 0.20992 0.21384 0.21663 0.22201 Eigenvalues --- 0.22435 0.22508 0.22765 0.23165 0.23541 Eigenvalues --- 0.24245 0.24669 0.25468 0.25782 0.27137 Eigenvalues --- 0.27288 0.27596 0.28991 0.29778 0.30059 Eigenvalues --- 0.30417 0.30830 0.32452 0.33590 0.33832 Eigenvalues --- 0.34008 0.34251 0.34536 0.34688 0.34987 Eigenvalues --- 0.35282 0.35387 0.35522 0.35592 0.35808 Eigenvalues --- 0.35825 0.35965 0.36459 0.36699 0.36920 Eigenvalues --- 0.37245 0.37643 0.38254 0.38737 0.40234 Eigenvalues --- 0.40748 0.41627 0.42782 0.43084 0.44881 Eigenvalues --- 0.45189 0.45701 0.45950 0.47282 0.47919 Eigenvalues --- 0.48670 0.49128 0.49424 0.49845 0.50826 Eigenvalues --- 0.50890 0.52020 0.53336 0.54597 0.58675 Eigenvalues --- 0.60273 0.63233 1.26448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-8.28909145D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52865 0.00783 0.01517 0.09508 0.35328 Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93590 0.00000 0.00000 0.00000 -0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84660 0.00000 0.00000 0.00000 0.00001 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.280136D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925958 6.672882 2 9 0 -2.016724 10.808391 2.836425 3 9 0 2.401829 9.484246 -0.008828 4 8 0 1.073548 8.395174 4.459977 5 7 0 1.118807 11.162725 5.088445 6 7 0 2.141152 10.899690 5.933387 7 7 0 2.716620 12.529637 4.474698 8 7 0 -0.509363 7.358213 6.484859 9 7 0 3.786677 4.284853 11.984560 10 6 0 3.070476 11.743883 5.526129 11 6 0 1.482706 12.129613 4.227294 12 6 0 -0.105865 10.394591 5.141458 13 6 0 -0.065420 9.168561 4.188091 14 6 0 -1.363907 8.315544 4.368356 15 6 0 -1.368319 7.099397 3.430987 16 6 0 -1.496643 7.856812 5.797016 17 6 0 -2.208048 7.236936 8.038226 18 6 0 -0.889390 7.009068 7.764266 19 6 0 2.996919 4.748056 11.272888 20 6 0 0.111143 6.432786 8.681741 21 6 0 -0.107169 6.404020 10.064316 22 6 0 0.833362 5.849599 10.917480 23 6 0 2.017878 5.320612 10.392517 24 6 0 2.251812 5.352558 9.013694 25 6 0 1.302040 5.905783 8.169091 26 6 0 0.056821 9.654381 2.746429 27 6 0 1.182313 9.332430 1.990226 28 6 0 1.304646 9.809483 0.695282 29 6 0 0.340830 10.608762 0.103117 30 6 0 -0.787647 10.936450 0.846320 31 6 0 -0.908122 10.458273 2.139713 32 1 0 4.036000 11.799245 6.008408 33 1 0 0.825710 12.505583 3.456231 34 1 0 0.919316 7.960261 5.317111 35 1 0 -2.220487 8.950652 4.131631 36 1 0 -2.756242 7.023423 8.943604 37 1 0 -1.010081 6.833066 10.484823 38 1 0 0.659211 5.832668 11.987169 39 1 0 3.171036 4.943678 8.610118 40 1 0 1.477371 5.927382 7.100016 41 1 0 1.958703 8.715591 2.422261 42 1 0 0.471852 10.964778 -0.911442 43 1 0 -1.573585 11.558404 0.434863 44 1 0 -0.944842 11.045775 4.893651 45 1 0 -0.215935 10.058794 6.173027 46 1 0 -0.485723 6.482543 3.612151 47 1 0 -2.261925 6.493587 3.598124 48 1 0 -1.360941 7.421092 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727218 5.419634 0.000000 4 O 4.652295 4.243739 4.787549 0.000000 5 N 5.466614 3.876687 5.517756 2.838373 0.000000 6 N 5.978021 5.185310 6.114029 3.095693 1.352148 7 N 7.655815 5.296336 5.429135 4.449011 2.190467 8 N 2.553427 5.242799 7.427181 2.771468 4.367519 9 N 9.349802 12.646122 13.145069 8.993061 10.098468 10 C 7.255502 5.830031 6.015712 4.042061 2.082864 11 C 6.608515 3.990759 5.078138 3.763986 1.344945 12 C 4.094852 3.022547 5.800233 2.419318 1.446603 13 C 4.035062 2.885071 4.878637 1.403316 2.487914 14 C 2.848250 2.997878 5.891212 2.440475 3.845626 15 C 3.718690 3.811898 5.633280 2.949672 5.044164 16 C 1.734157 4.212767 7.180143 2.946759 4.274542 17 C 1.718465 6.312736 9.542351 4.991418 5.931357 18 C 2.540034 6.323714 8.796568 4.085675 5.333455 19 C 8.192888 11.534219 12.250010 7.963453 9.106186 20 C 3.986614 7.605357 9.491292 4.753996 6.024905 21 C 4.705209 8.676825 10.828254 6.063612 6.993395 22 C 6.079428 9.900306 11.621314 6.945284 7.892302 23 C 6.761657 10.172918 11.210319 6.748312 7.941775 24 C 6.292604 9.281443 9.924679 5.601978 7.102769 25 C 4.975588 7.967878 8.994069 4.472896 6.095850 26 C 5.262921 2.374748 3.622078 2.357029 2.981268 27 C 6.428711 3.623307 2.346590 2.643852 3.599025 28 C 7.598584 4.076004 1.343637 4.028226 4.600618 29 C 7.839988 3.615091 2.350487 4.941567 5.075985 30 C 6.918815 2.342551 3.607344 4.793813 4.656328 31 C 5.594979 1.355356 4.064570 3.683343 3.646877 32 H 8.051913 6.904979 6.651080 4.770898 3.124341 33 H 6.774429 3.368093 4.859965 4.238442 2.133845 34 H 4.139543 4.783929 5.734631 0.973455 3.216809 35 H 2.846545 2.273823 6.228477 3.356640 4.118209 36 H 2.454835 7.222915 10.621082 6.054081 6.856535 37 H 4.433099 8.678394 11.348418 6.563570 7.238715 38 H 6.778872 10.754282 12.659964 7.962206 8.730013 39 H 7.115262 9.728476 9.772137 5.791023 7.435749 40 H 4.914254 7.362823 8.002598 3.636327 5.619947 41 H 6.572548 4.511691 2.587931 2.244650 3.715162 42 H 8.874290 4.501553 2.594513 5.984735 6.037912 43 H 7.356546 2.554680 4.505875 5.763235 5.390859 44 H 4.133860 2.331837 6.137824 3.359711 2.076118 45 H 3.536107 3.864926 6.737814 2.713842 2.043653 46 H 4.210908 4.653889 5.519028 2.609270 5.163145 47 H 3.469652 4.388376 6.610956 3.934997 5.954096 48 H 4.613218 3.479321 4.914861 3.342468 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457736 6.418048 0.000000 9 N 9.114851 11.203549 7.625497 0.000000 10 C 1.319911 1.359459 5.741821 9.892493 0.000000 11 C 2.203864 1.320520 5.641914 11.270480 2.087288 12 C 2.435438 3.601307 3.344717 9.965382 3.472420 13 C 3.303304 4.372496 2.957970 9.973674 4.272759 14 C 4.627372 5.866907 2.475138 10.039001 5.723434 15 C 5.746356 6.874850 3.182911 10.375898 6.757497 16 C 4.744603 6.429262 1.302479 8.885835 6.003439 17 C 6.063139 8.060011 2.305036 7.760482 7.381465 18 C 5.260536 7.368939 1.379567 6.862786 6.565689 19 C 8.190556 10.336681 6.483221 1.159634 9.053853 20 C 5.623843 7.852345 2.463277 5.388115 6.850058 21 C 6.506194 8.760183 3.726226 4.831174 7.694589 22 C 7.214909 9.469900 4.871032 3.508442 8.295416 23 C 7.143189 9.353014 5.080212 2.595390 8.126999 24 C 6.345960 8.504646 4.247558 3.510249 7.326825 25 C 5.535484 7.715246 2.868339 4.833078 6.648009 26 C 4.006486 4.281185 4.423665 11.317541 4.601616 27 C 4.350195 4.329993 5.192401 11.495541 4.677914 28 C 5.415352 4.865891 6.543588 12.811316 5.495192 29 C 6.108834 5.333372 7.212179 13.893681 6.176449 30 C 5.870048 5.289920 6.683886 13.756037 6.118632 31 C 4.887216 4.783457 5.352539 12.532887 5.380506 32 H 2.098875 2.150930 6.372605 9.604303 1.080692 33 H 3.231962 2.147882 6.119675 12.209837 3.147004 34 H 3.242364 4.981883 1.940933 8.135433 4.357405 35 H 5.105778 6.107525 3.316850 10.932712 6.143375 36 H 6.933348 8.957775 3.347533 7.717317 8.240905 37 H 6.869007 9.080794 4.065244 5.634846 8.084288 38 H 8.032381 10.272271 5.828231 3.489525 9.083045 39 H 6.610569 8.651877 4.887949 3.492838 7.467522 40 H 5.150289 7.212338 2.524442 5.647085 6.232720 41 H 4.139031 4.397031 4.943533 10.696284 4.476671 42 H 7.045742 6.041380 8.287060 14.896857 6.985855 43 H 6.668353 5.972388 7.441547 14.663985 6.893670 44 H 3.259716 3.972867 4.039765 10.880180 4.124337 45 H 2.514039 4.193957 2.734315 9.117741 3.749467 46 H 5.639131 6.896835 3.003299 9.653003 6.632613 47 H 6.652389 7.873258 3.486013 10.573382 7.727697 48 H 6.077906 6.861597 4.185711 11.333306 6.940968 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341565 1.553607 0.000000 14 C 4.761326 2.550058 1.564035 0.000000 15 C 5.836567 3.921454 2.559725 1.535478 0.000000 16 C 5.440347 2.967212 2.521453 1.506361 2.487617 17 C 7.216867 4.772969 4.810985 3.917131 4.685160 18 C 6.660105 4.353711 4.258094 3.669366 4.360601 19 C 10.316038 8.894103 8.894557 8.911584 9.277905 20 C 7.360511 5.317574 5.263889 4.932123 5.495780 21 C 8.329522 6.337128 6.494186 6.138181 6.787864 22 C 9.198848 7.409556 7.556983 7.334841 7.902972 23 C 9.201026 7.604549 7.592216 7.529714 7.943129 24 C 8.332445 6.780484 6.574032 6.590287 6.879202 25 C 7.369292 5.594475 5.325789 5.230660 5.568228 26 C 3.217589 2.512080 1.526222 2.538031 3.004594 27 C 3.594293 3.566210 2.532647 3.629435 3.683470 28 C 4.229636 4.701103 3.806255 4.779592 4.687577 29 C 4.541553 5.062636 4.350429 5.133931 5.129478 30 C 4.243715 4.382538 3.848957 4.427862 4.662687 31 C 3.587120 3.107756 2.563075 3.125041 3.627839 32 H 3.130626 4.458665 5.201508 6.632114 7.611723 33 H 1.080525 2.857290 3.530643 4.814854 5.834487 34 H 4.346102 2.647227 1.924676 2.497892 3.087364 35 H 4.881453 2.752515 2.166792 1.092306 2.155050 36 H 8.141587 5.731107 5.870012 4.953894 5.685160 37 H 8.568784 6.484876 6.782017 6.303498 7.067946 38 H 10.027229 8.261976 8.513454 8.264623 8.883903 39 H 8.584711 7.244456 6.919437 7.065956 7.216389 40 H 6.835220 5.128211 4.622202 4.608486 4.788877 41 H 3.891049 3.804669 2.724042 3.871312 3.833886 42 H 5.365191 6.107084 5.433258 6.185849 6.097875 43 H 4.904051 5.065639 4.698152 5.102203 5.376024 44 H 2.740752 1.090564 2.189778 2.811710 4.229966 45 H 3.310522 1.090418 2.180628 2.759275 4.195808 46 H 6.011864 4.217487 2.779039 2.168627 1.091927 47 H 6.795800 4.716811 3.511152 2.172377 1.092462 48 H 5.800220 4.242995 2.824064 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735738 6.614321 5.703158 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717106 3.035207 2.503634 3.719977 1.400001 22 C 5.973020 4.411913 3.775579 2.453711 2.420792 23 C 6.316866 5.203214 4.267411 1.435756 2.792727 24 C 5.537980 4.938904 3.764605 2.454498 2.420651 25 C 4.155223 3.756303 2.486662 3.721089 1.399563 26 C 3.866599 6.243140 5.750799 10.267264 6.753485 27 C 4.883227 7.243201 6.559688 10.510809 7.371005 28 C 6.139042 8.536735 7.913700 11.847682 8.752717 29 C 6.585592 8.990659 8.553622 12.890558 9.543811 30 C 5.873349 8.211422 7.955668 12.701672 9.082104 31 C 4.526569 6.845384 6.597951 11.457347 7.748650 32 H 6.796882 7.995184 7.091425 8.860796 7.165898 33 H 5.699444 7.612950 7.191134 11.224683 8.043346 34 H 2.465333 4.208096 3.188221 7.078558 3.782467 35 H 2.119893 4.265966 4.328696 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822896 2.753919 2.728914 4.585233 2.160665 38 H 6.860237 5.078119 4.649193 2.674222 3.403877 39 H 6.179573 5.875427 4.633397 2.675617 3.403750 40 H 3.776939 4.022124 2.685671 4.594856 2.150317 41 H 4.905699 7.147538 6.289743 9.754631 6.914171 42 H 7.651003 10.058590 9.631642 13.909763 10.615942 43 H 6.516164 8.768624 8.653596 13.591657 9.855012 44 H 3.360065 5.098166 4.953636 9.792518 6.061716 45 H 2.574941 3.925604 3.505197 8.033365 4.421375 46 H 2.772041 4.808914 4.204786 8.592097 5.104847 47 H 2.697993 4.502219 4.416594 9.465956 5.610553 48 H 3.440248 5.717160 5.413434 10.251440 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008946 9.046848 9.004997 7.912161 6.708787 27 C 8.685003 9.588938 9.348334 8.143238 7.066443 28 C 10.068227 10.972516 10.709577 9.484582 8.431886 29 C 10.821555 11.825509 11.689687 10.520358 9.386260 30 C 10.294533 11.398770 11.425343 10.350080 9.126739 31 C 8.937439 10.065874 10.152133 9.127164 7.871682 32 H 7.919892 8.351896 8.078733 7.333134 6.846603 33 H 9.042462 9.998620 10.057690 9.169784 8.123748 34 H 5.100148 5.985517 5.825319 4.715972 3.535696 35 H 6.793247 8.061654 8.386872 7.535403 6.162833 36 H 2.942320 4.261374 5.271730 5.279897 4.280029 37 H 1.084507 2.133701 3.385937 3.872476 3.401230 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246950 9.035986 8.663392 7.405599 6.430574 42 H 11.899708 12.892600 12.728955 11.540087 10.427786 43 H 11.020182 12.176580 12.286721 11.257999 10.001981 44 H 6.998811 8.151611 8.473059 7.720497 6.495883 45 H 5.339600 6.428699 6.726394 6.025597 4.851393 46 H 6.463737 7.450398 7.320619 6.160165 4.928940 47 H 6.816350 7.972985 8.115193 7.141721 5.825899 48 H 7.845057 8.947106 8.939462 7.825703 6.543563 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390392 0.000000 31 C 1.394798 2.379030 2.720965 2.393794 1.384208 32 H 5.574479 5.511306 6.296726 7.067107 7.117523 33 H 3.037163 3.513579 3.888595 3.882835 3.446264 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756837 4.038616 4.997264 5.053573 4.097522 36 H 7.296591 8.318245 9.606651 10.029991 9.206147 37 H 8.305470 9.122038 10.490573 11.129270 10.477975 38 H 10.017966 10.604756 11.989093 12.811836 12.339388 39 H 8.140756 8.187743 9.476503 10.605297 10.576438 40 H 5.904423 6.147469 7.491406 8.494919 8.326450 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986254 4.920865 4.979272 4.051857 45 H 3.461145 4.469735 5.690344 6.120152 5.428714 46 H 3.332325 3.678973 4.773057 5.479252 5.251501 47 H 4.011557 4.744169 5.669399 5.993670 5.430004 48 H 2.669587 3.206076 3.958820 4.274830 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419451 0.000000 33 H 2.988456 4.161548 0.000000 34 H 4.435701 4.992936 4.912391 0.000000 35 H 2.821872 7.126037 4.730012 3.499228 0.000000 36 H 7.842619 8.806725 8.543753 5.247746 5.211173 37 H 9.099087 8.376404 9.216760 5.630132 6.805314 38 H 10.992049 9.096611 10.832009 7.005997 8.928828 39 H 9.429551 7.383485 9.446984 5.001392 8.073489 40 H 7.129106 6.497459 7.548149 2.760937 5.623667 41 H 3.366816 5.165707 4.088618 3.167175 4.521374 42 H 3.386801 7.828398 4.644983 6.929806 6.061186 43 H 2.135332 7.911374 3.972710 6.557250 4.570005 44 H 2.816147 5.159378 2.707779 3.629710 2.568557 45 H 4.111731 4.597306 3.801682 2.534803 3.068144 46 H 4.260625 7.379387 6.166131 2.657945 3.061181 47 H 4.436043 8.580404 6.760008 3.902094 2.514660 48 H 3.080706 7.836361 5.637054 3.751642 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727210 2.458531 0.000000 39 H 6.290404 4.956414 4.301632 0.000000 40 H 4.745904 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795594 10.074095 7.347561 5.466917 42 H 11.093998 12.212372 13.883365 11.584444 9.516822 43 H 9.714082 11.119714 13.085305 11.536933 9.243430 44 H 5.988539 7.000884 8.948043 8.245493 6.077262 45 H 4.831431 5.443121 7.240875 6.601166 4.560171 46 H 5.819982 6.901553 8.477861 6.381196 4.040686 47 H 5.394370 7.007780 8.907633 7.552441 5.154238 48 H 6.715043 8.126551 9.938011 8.087117 5.700709 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468567 5.976010 4.531986 0.000000 45 H 4.538886 7.175205 6.084289 1.772637 0.000000 46 H 3.518176 6.439742 6.086294 4.761945 4.406863 47 H 4.912601 6.913847 6.011024 4.912791 4.850454 48 H 3.563284 5.176649 4.579747 4.426500 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509990015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085457922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000052 -0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2379 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000096 0.000001140 0.000000737 2 9 0.000000356 0.000001619 0.000000968 3 9 -0.000000915 0.000000294 -0.000000288 4 8 -0.000000386 -0.000000364 0.000000234 5 7 0.000000724 -0.000000506 0.000000371 6 7 0.000001188 -0.000000345 -0.000000226 7 7 0.000001986 -0.000001007 0.000000590 8 7 -0.000000246 0.000000449 -0.000000297 9 7 -0.000000177 -0.000002817 -0.000001639 10 6 0.000001694 -0.000001170 0.000000033 11 6 0.000000908 -0.000000486 0.000000585 12 6 0.000000738 0.000000400 0.000000428 13 6 0.000000324 0.000000574 -0.000000126 14 6 -0.000000594 0.000000912 0.000000756 15 6 -0.000001058 0.000001216 0.000000105 16 6 -0.000000171 0.000000460 0.000000553 17 6 -0.000000087 0.000000605 0.000000381 18 6 -0.000000081 0.000000055 -0.000000274 19 6 -0.000000495 -0.000002070 -0.000001610 20 6 -0.000000156 -0.000000462 -0.000000204 21 6 0.000000137 -0.000000764 -0.000000211 22 6 0.000000369 -0.000001452 -0.000000712 23 6 0.000000034 -0.000001765 -0.000000972 24 6 -0.000000657 -0.000001394 -0.000001159 25 6 0.000000052 -0.000001312 -0.000000762 26 6 -0.000000723 0.000000832 0.000000207 27 6 -0.000000468 0.000000366 -0.000000113 28 6 -0.000000374 0.000000330 0.000000014 29 6 -0.000000672 0.000001335 0.000000456 30 6 -0.000000102 0.000001392 0.000000746 31 6 0.000000396 0.000000986 0.000000814 32 1 0.000001377 -0.000001653 -0.000000327 33 1 0.000001052 0.000000247 0.000000452 34 1 -0.000000228 -0.000000092 -0.000000506 35 1 -0.000000146 0.000001219 0.000000766 36 1 0.000000105 0.000000632 0.000000397 37 1 0.000000492 -0.000000344 0.000000053 38 1 0.000000379 -0.000001382 -0.000000589 39 1 -0.000000830 -0.000001873 -0.000001465 40 1 -0.000000725 -0.000000853 -0.000000758 41 1 -0.000000556 -0.000000147 -0.000000355 42 1 -0.000000520 0.000001195 0.000000430 43 1 0.000000075 0.000001773 0.000001035 44 1 0.000000906 0.000000676 0.000000901 45 1 0.000000778 0.000000031 0.000000457 46 1 -0.000001271 0.000000669 -0.000000196 47 1 -0.000001303 0.000001530 0.000000254 48 1 -0.000001224 0.000001320 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002817 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000104 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= -3.68D-11 DEPred=-1.28D-10 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00166 0.00216 0.00379 0.00471 0.00516 Eigenvalues --- 0.00753 0.00837 0.00894 0.01181 0.01551 Eigenvalues --- 0.01673 0.01719 0.01778 0.01827 0.01842 Eigenvalues --- 0.01932 0.01998 0.02059 0.02120 0.02150 Eigenvalues --- 0.02217 0.02245 0.02267 0.02288 0.02339 Eigenvalues --- 0.02413 0.02482 0.02499 0.02638 0.02831 Eigenvalues --- 0.03178 0.03279 0.03853 0.04432 0.04649 Eigenvalues --- 0.04826 0.04920 0.05167 0.05190 0.05376 Eigenvalues --- 0.05531 0.05754 0.06049 0.06565 0.07259 Eigenvalues --- 0.07557 0.08335 0.08510 0.09101 0.11131 Eigenvalues --- 0.11764 0.12747 0.12930 0.13731 0.13942 Eigenvalues --- 0.14216 0.14450 0.14858 0.15005 0.15360 Eigenvalues --- 0.15618 0.15702 0.15787 0.15989 0.16201 Eigenvalues --- 0.16931 0.18029 0.18807 0.19474 0.19816 Eigenvalues --- 0.20693 0.20952 0.21135 0.21357 0.22159 Eigenvalues --- 0.22267 0.22468 0.22862 0.23240 0.24047 Eigenvalues --- 0.24149 0.24567 0.25291 0.26014 0.26390 Eigenvalues --- 0.27582 0.28101 0.29208 0.29891 0.30262 Eigenvalues --- 0.31050 0.31577 0.32873 0.33349 0.33657 Eigenvalues --- 0.33992 0.34362 0.34583 0.34695 0.35121 Eigenvalues --- 0.35429 0.35461 0.35486 0.35625 0.35804 Eigenvalues --- 0.36016 0.36286 0.36419 0.36575 0.36740 Eigenvalues --- 0.37101 0.37764 0.38636 0.38895 0.40196 Eigenvalues --- 0.40884 0.41972 0.43210 0.44071 0.44556 Eigenvalues --- 0.45155 0.45822 0.46047 0.47232 0.47490 Eigenvalues --- 0.48084 0.48985 0.49569 0.50108 0.50515 Eigenvalues --- 0.51432 0.52025 0.53074 0.54199 0.59089 Eigenvalues --- 0.59879 0.63248 1.25778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-7.08018812D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77940 0.19988 -0.00334 0.00846 0.01560 Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00001 0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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0.00000 0.00000 -0.00001 2.04156 D51 -1.06663 0.00000 0.00000 -0.00001 -0.00001 -1.06664 D52 -2.13256 0.00000 0.00000 0.00000 -0.00001 -2.13257 D53 1.04242 0.00000 0.00000 -0.00001 -0.00001 1.04241 D54 1.00485 0.00000 0.00000 0.00000 0.00000 1.00486 D55 3.10197 0.00000 0.00000 0.00000 0.00000 3.10198 D56 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08959 D57 -1.13364 0.00000 0.00000 0.00000 0.00000 -1.13364 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05509 0.00000 0.00000 0.00000 0.00000 3.05509 D60 3.08273 0.00000 0.00000 0.00000 0.00001 3.08273 D61 -1.10334 0.00000 0.00000 0.00000 0.00000 -1.10333 D62 0.98828 0.00000 0.00000 0.00000 0.00000 0.98828 D63 2.36780 0.00000 0.00001 -0.00001 -0.00001 2.36779 D64 -0.78837 0.00000 0.00001 -0.00001 -0.00001 -0.78838 D65 -1.76712 0.00000 0.00001 -0.00001 -0.00001 -1.76712 D66 1.35990 0.00000 0.00000 -0.00001 -0.00001 1.35989 D67 0.30782 0.00000 0.00001 -0.00001 -0.00001 0.30781 D68 -2.84835 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00001 0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00001 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D94 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 -0.00001 -0.00001 -3.10866 D102 0.02607 0.00000 0.00000 -0.00001 -0.00001 0.02606 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00002 0.00002 -0.02358 D106 3.10729 0.00000 0.00000 0.00002 0.00002 3.10731 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00513 D112 -3.13458 0.00000 0.00000 -0.00001 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00001 0.00001 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 -0.00001 -0.00001 3.13202 D122 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.553664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991746 7.925973 6.672894 2 9 0 -2.016731 10.808376 2.836409 3 9 0 2.401839 9.484245 -0.008823 4 8 0 1.073560 8.395201 4.459991 5 7 0 1.118801 11.162761 5.088439 6 7 0 2.141138 10.899758 5.933399 7 7 0 2.716608 12.529678 4.474684 8 7 0 -0.509349 7.358220 6.484863 9 7 0 3.786637 4.284759 11.984557 10 6 0 3.070458 11.743953 5.526137 11 6 0 1.482701 12.129631 4.227268 12 6 0 -0.105864 10.394616 5.141457 13 6 0 -0.065410 9.168581 4.188098 14 6 0 -1.363897 8.315557 4.368366 15 6 0 -1.368305 7.099412 3.430994 16 6 0 -1.496629 7.856823 5.797025 17 6 0 -2.208034 7.236944 8.038234 18 6 0 -0.889376 7.009072 7.764269 19 6 0 2.996894 4.747988 11.272886 20 6 0 0.111152 6.432780 8.681744 21 6 0 -0.107152 6.404034 10.064321 22 6 0 0.833369 5.849595 10.917483 23 6 0 2.017867 5.320570 10.392517 24 6 0 2.251795 5.352499 9.013692 25 6 0 1.302033 5.905742 8.169090 26 6 0 0.056828 9.654388 2.746432 27 6 0 1.182326 9.332443 1.990234 28 6 0 1.304650 9.809474 0.695282 29 6 0 0.340817 10.608724 0.103102 30 6 0 -0.787663 10.936405 0.846299 31 6 0 -0.908126 10.458255 2.139703 32 1 0 4.035971 11.799344 6.008434 33 1 0 0.825710 12.505576 3.456189 34 1 0 0.919323 7.960278 5.317118 35 1 0 -2.220481 8.950660 4.131643 36 1 0 -2.756229 7.023431 8.943611 37 1 0 -1.010048 6.833112 10.484831 38 1 0 0.659221 5.832678 11.987173 39 1 0 3.171005 4.943590 8.610112 40 1 0 1.477358 5.927327 7.100014 41 1 0 1.958727 8.715625 2.422280 42 1 0 0.471829 10.964718 -0.911467 43 1 0 -1.573614 11.558335 0.434828 44 1 0 -0.944846 11.045793 4.893652 45 1 0 -0.215929 10.058819 6.173027 46 1 0 -0.485709 6.482559 3.612158 47 1 0 -2.261910 6.493601 3.598134 48 1 0 -1.360931 7.421106 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727216 5.419633 0.000000 4 O 4.652292 4.243740 4.787550 0.000000 5 N 5.466615 3.876697 5.517760 2.838377 0.000000 6 N 5.978021 5.185322 6.114053 3.095717 1.352147 7 N 7.655817 5.296350 5.429141 4.449014 2.190467 8 N 2.553428 5.242803 7.427176 2.771468 4.367540 9 N 9.349796 12.646156 13.145093 8.993087 10.098550 10 C 7.255504 5.830045 6.015738 4.042080 2.082866 11 C 6.608517 3.990768 5.078125 3.763978 1.344945 12 C 4.094852 3.022558 5.800235 2.419318 1.446603 13 C 4.035062 2.885072 4.878637 1.403316 2.487915 14 C 2.848248 2.997871 5.891211 2.440478 3.845629 15 C 3.718692 3.811876 5.633272 2.949679 5.044167 16 C 1.734157 4.212768 7.180140 2.946758 4.274552 17 C 1.718464 6.312741 9.542348 4.991417 5.931371 18 C 2.540032 6.323720 8.796563 4.085673 5.333477 19 C 8.192882 11.534247 12.250027 7.963474 9.106258 20 C 3.986613 7.605370 9.491292 4.754001 6.024941 21 C 4.705205 8.676832 10.828248 6.063608 6.993414 22 C 6.079423 9.900319 11.621314 6.945287 7.892336 23 C 6.761652 10.172942 11.210329 6.748328 7.941836 24 C 6.292601 9.281472 9.924697 5.602006 7.102847 25 C 4.975588 7.967904 8.994082 4.472921 6.095920 26 C 5.262920 2.374748 3.622078 2.357028 2.981270 27 C 6.428712 3.623307 2.346590 2.643851 3.599024 28 C 7.598581 4.076003 1.343637 4.028226 4.600625 29 C 7.839980 3.615088 2.350487 4.941566 5.076003 30 C 6.918807 2.342550 3.607343 4.793813 4.656350 31 C 5.594975 1.355356 4.064569 3.683342 3.646890 32 H 8.051913 6.904995 6.651124 4.770928 3.124342 33 H 6.774431 3.368098 4.859930 4.238423 2.133845 34 H 4.139537 4.783930 5.734629 0.973454 3.216828 35 H 2.846539 2.273819 6.228484 3.356643 4.118210 36 H 2.454834 7.222920 10.621079 6.054080 6.856549 37 H 4.433096 8.678392 11.348402 6.563554 7.238708 38 H 6.778865 10.754291 12.659959 7.962203 8.730037 39 H 7.115259 9.728512 9.772164 5.791062 7.435846 40 H 4.914256 7.362854 8.002618 3.636369 5.620033 41 H 6.572553 4.511693 2.587930 2.244651 3.715152 42 H 8.874280 4.501549 2.594514 5.984735 6.037935 43 H 7.356535 2.554679 4.505874 5.763235 5.390887 44 H 4.133857 2.331855 6.137832 3.359712 2.076117 45 H 3.536108 3.864937 6.737812 2.713836 2.043654 46 H 4.210910 4.653870 5.519018 2.609279 5.163153 47 H 3.469654 4.388351 6.610949 3.935002 5.954097 48 H 4.613220 3.479293 4.914855 3.342477 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457766 6.418068 0.000000 9 N 9.114954 11.203653 7.625503 0.000000 10 C 1.319911 1.359459 5.741848 9.892607 0.000000 11 C 2.203863 1.320522 5.641929 11.270566 2.087290 12 C 2.435437 3.601309 3.344733 9.965437 3.472421 13 C 3.303317 4.372497 2.957975 9.973704 4.272769 14 C 4.627385 5.866911 2.475137 10.039009 5.723446 15 C 5.746377 6.874852 3.182907 10.375892 6.757514 16 C 4.744618 6.429271 1.302478 8.885837 6.003453 17 C 6.063153 8.060026 2.305039 7.760473 7.381480 18 C 5.260564 7.368961 1.379567 6.862785 6.565716 19 C 8.190647 10.336770 6.483225 1.159634 9.053952 20 C 5.623889 7.852383 2.463280 5.388113 6.850103 21 C 6.506216 8.760204 3.726225 4.831173 7.694612 22 C 7.214949 9.469940 4.871033 3.508440 8.295459 23 C 7.143267 9.353086 5.080216 2.595389 8.127081 24 C 6.346064 8.504737 4.247565 3.510249 7.326932 25 C 5.535576 7.715322 2.868348 4.833077 6.648100 26 C 4.006502 4.281189 4.423665 11.317568 4.601631 27 C 4.350212 4.329991 5.192399 11.495566 4.677930 28 C 5.415377 4.865903 6.543583 12.811341 5.495220 29 C 6.108865 5.333402 7.212172 13.893710 6.176487 30 C 5.870078 5.289954 6.683881 13.756068 6.118670 31 C 4.887235 4.783474 5.352537 12.532917 5.380528 32 H 2.098876 2.150929 6.372636 9.604436 1.080691 33 H 3.231961 2.147884 6.119683 12.209913 3.147006 34 H 3.242402 4.981901 1.940929 8.135458 4.357437 35 H 5.105784 6.107528 3.316848 10.932720 6.143382 36 H 6.933360 8.957791 3.347536 7.717303 8.240919 37 H 6.868996 9.080787 4.065241 5.634844 8.084277 38 H 8.032407 10.272300 5.828229 3.489526 9.083074 39 H 6.610699 8.651992 4.887957 3.492841 7.467660 40 H 5.150404 7.212430 2.524454 5.647084 6.232832 41 H 4.139042 4.397016 4.943533 10.696306 4.476678 42 H 7.045779 6.041420 8.287051 14.896886 6.985901 43 H 6.668387 5.972432 7.441542 14.664018 6.893713 44 H 3.259709 3.972870 4.039778 10.880232 4.124335 45 H 2.514033 4.193959 2.734332 9.117795 3.749464 46 H 5.639161 6.896843 3.003293 9.652996 6.632640 47 H 6.652407 7.873260 3.486007 10.573363 7.727713 48 H 6.077926 6.861597 4.185709 11.333305 6.940985 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341556 1.553606 0.000000 14 C 4.761322 2.550060 1.564038 0.000000 15 C 5.836556 3.921455 2.559727 1.535478 0.000000 16 C 5.440352 2.967219 2.521457 1.506360 2.487617 17 C 7.216881 4.772979 4.810988 3.917130 4.685159 18 C 6.660124 4.353727 4.258098 3.669364 4.360597 19 C 10.316111 8.894151 8.894581 8.911590 9.277900 20 C 7.360544 5.317600 5.263899 4.932124 5.495777 21 C 8.329542 6.337139 6.494187 6.138178 6.787863 22 C 9.198884 7.409578 7.556990 7.334840 7.902969 23 C 9.201087 7.604591 7.592236 7.529719 7.943125 24 C 8.332520 6.780539 6.574062 6.590296 6.879197 25 C 7.369355 5.594526 5.325817 5.230669 5.568223 26 C 3.217580 2.512081 1.526221 2.538030 3.004585 27 C 3.594275 3.566210 2.532647 3.629437 3.683468 28 C 4.229629 4.701108 3.806254 4.779589 4.687563 29 C 4.541565 5.062647 4.350428 5.133921 5.129448 30 C 4.243736 4.382553 3.848957 4.427849 4.662650 31 C 3.587127 3.107766 2.563074 3.125032 3.627813 32 H 3.130628 4.458666 5.201525 6.632132 7.611751 33 H 1.080525 2.857291 3.530626 4.814842 5.834462 34 H 4.346110 2.647237 1.924677 2.497888 3.087361 35 H 4.881451 2.752515 2.166797 1.092305 2.155048 36 H 8.141603 5.731116 5.870015 4.953892 5.685160 37 H 8.568780 6.484867 6.782006 6.303491 7.067947 38 H 10.027256 8.261989 8.513455 8.264619 8.883900 39 H 8.584805 7.244523 6.919476 7.065968 7.216382 40 H 6.835297 5.128276 4.622242 4.608500 4.788872 41 H 3.891018 3.804665 2.724044 3.871322 3.833900 42 H 5.365210 6.107097 5.433258 6.185836 6.097840 43 H 4.904084 5.065658 4.698152 5.102187 5.375979 44 H 2.740759 1.090564 2.189780 2.811711 4.229965 45 H 3.310526 1.090417 2.180625 2.759275 4.195808 46 H 6.011857 4.217491 2.779042 2.168627 1.091927 47 H 6.795790 4.716811 3.511152 2.172374 1.092462 48 H 5.800205 4.242995 2.824067 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226542 1.365958 0.000000 19 C 7.735739 6.614314 5.703156 0.000000 20 C 3.596452 2.537599 1.474764 4.228480 0.000000 21 C 4.717103 3.035205 2.503634 3.719976 1.400001 22 C 5.973018 4.411909 3.775579 2.453710 2.420792 23 C 6.316867 5.203208 4.267410 1.435756 2.792726 24 C 5.537985 4.938900 3.764605 2.454498 2.420651 25 C 4.155229 3.756301 2.486663 3.721088 1.399564 26 C 3.866599 6.243141 5.750799 10.267286 6.753491 27 C 4.883227 7.243201 6.559686 10.510828 7.371008 28 C 6.139038 8.536732 7.913695 11.847701 8.752718 29 C 6.585585 8.990654 8.553616 12.890580 9.543812 30 C 5.873342 8.211419 7.955665 12.701696 9.082109 31 C 4.526565 6.845384 6.597951 11.457371 7.748657 32 H 6.796899 7.995197 7.091453 8.860911 7.165947 33 H 5.699445 7.612964 7.191149 11.224747 8.043374 34 H 2.465328 4.208094 3.188219 7.078579 3.782473 35 H 2.119891 4.265962 4.328692 9.791874 5.699092 36 H 3.490292 1.079728 2.208210 6.610717 2.939271 37 H 4.822890 2.753922 2.728916 4.585232 2.160666 38 H 6.860233 5.078113 4.649191 2.674224 3.403875 39 H 6.179579 5.875421 4.633396 2.675619 3.403750 40 H 3.776948 4.022122 2.685673 4.594854 2.150318 41 H 4.905704 7.147540 6.289743 9.754648 6.914174 42 H 7.650993 10.058583 9.631635 13.909785 10.615942 43 H 6.516154 8.768619 8.653593 13.591683 9.855017 44 H 3.360070 5.098173 4.953649 9.792563 6.061737 45 H 2.574948 3.925616 3.505216 8.033412 4.421403 46 H 2.772040 4.808913 4.204781 8.592090 5.104842 47 H 2.697990 4.502216 4.416587 9.465939 5.610545 48 H 3.440249 5.717161 5.413431 10.251438 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788222 2.425584 1.398892 0.000000 25 C 2.413710 2.788631 2.408001 1.386174 0.000000 26 C 8.008944 9.046853 9.005014 7.912186 6.708808 27 C 8.684999 9.588940 9.348348 8.143260 7.066461 28 C 10.068222 10.972517 10.709589 9.484601 8.431900 29 C 10.821552 11.825513 11.689702 10.520379 9.386274 30 C 10.294533 11.398778 11.425361 10.350103 9.126756 31 C 8.937440 10.065882 10.152152 9.127189 7.871702 32 H 7.919915 8.351942 8.078826 7.333258 6.846707 33 H 9.042480 9.998652 10.057743 9.169846 8.123800 34 H 5.100146 5.985521 5.825336 4.716000 3.535723 35 H 6.793241 8.061652 8.386876 7.535411 6.162841 36 H 2.942321 4.261370 5.271722 5.279889 4.280023 37 H 1.084508 2.133701 3.385937 3.872478 3.401234 38 H 2.147356 1.083906 2.156641 3.407118 3.872506 39 H 3.872200 3.407249 2.156109 1.083987 2.147857 40 H 3.394854 3.872187 3.391294 2.142975 1.083572 41 H 8.246945 9.035985 8.663404 7.405621 6.430592 42 H 11.899704 12.892604 12.728970 11.540107 10.427799 43 H 11.020184 12.176589 12.286741 11.258022 10.001998 44 H 6.998819 8.151630 8.473096 7.720547 6.495929 45 H 5.339612 6.428721 6.726436 6.025653 4.851446 46 H 6.463735 7.450394 7.320613 6.160157 4.928932 47 H 6.816346 7.972977 8.115179 7.141703 5.825883 48 H 7.845056 8.947105 8.939461 7.825702 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381292 1.390390 0.000000 31 C 1.394797 2.379030 2.720963 2.393793 1.384208 32 H 5.574502 5.511336 6.296768 7.067156 7.117567 33 H 3.037138 3.513541 3.888567 3.882829 3.446273 34 H 3.197238 3.608346 4.992931 5.876640 5.635544 35 H 2.756842 4.038624 4.997268 5.053570 4.097516 36 H 7.296592 8.318245 9.606648 10.029986 9.206143 37 H 8.305459 9.122024 10.490558 11.129258 10.477966 38 H 10.017966 10.604753 11.989090 12.811837 12.339392 39 H 8.140790 8.187775 9.476531 10.605325 10.576468 40 H 5.904454 6.147496 7.491428 8.494939 8.326472 41 H 2.145594 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147049 1.083164 2.162605 43 H 3.409819 3.868990 3.377980 2.162602 1.083431 44 H 2.747710 3.986259 4.920876 4.979290 4.051881 45 H 3.461144 4.469731 5.690345 6.120160 5.428727 46 H 3.332316 3.678970 4.773041 5.479221 5.251467 47 H 4.011549 4.744168 5.669384 5.993637 5.429964 48 H 2.669579 3.206077 3.958804 4.274793 3.880756 31 32 33 34 35 31 C 0.000000 32 H 6.419478 0.000000 33 H 2.988452 4.161549 0.000000 34 H 4.435699 4.992979 4.912387 0.000000 35 H 2.821869 7.126047 4.730005 3.499225 0.000000 36 H 7.842619 8.806735 8.543770 5.247744 5.211168 37 H 9.099078 8.376389 9.216760 5.630119 6.805303 38 H 10.992053 9.096640 10.832035 7.005996 8.928821 39 H 9.429583 7.383648 9.447060 5.001429 8.073501 40 H 7.129133 6.497587 7.548210 2.760981 5.623681 41 H 3.366817 5.165731 4.088572 3.167174 4.521387 42 H 3.386800 7.828457 4.644985 6.929803 6.061181 43 H 2.135333 7.911423 3.972737 6.557248 4.569994 44 H 2.816165 5.159372 2.707792 3.629718 2.568556 45 H 4.111739 4.597300 3.801689 2.534808 3.068142 46 H 4.260601 7.379427 6.166108 2.657943 3.061180 47 H 4.436016 8.580430 6.759985 3.902089 2.514655 48 H 3.080674 7.836390 5.637022 3.751641 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727204 2.458528 0.000000 39 H 6.290394 4.956416 4.301636 0.000000 40 H 4.745898 4.297048 4.956070 2.473170 0.000000 41 H 8.223265 8.795579 10.074090 7.347593 5.466948 42 H 11.093992 12.212359 13.883366 11.584472 9.516839 43 H 9.714078 11.119707 13.085311 11.536963 9.243451 44 H 5.988545 7.000872 8.948053 8.245555 6.077319 45 H 4.831443 5.443111 7.240888 6.601232 4.560237 46 H 5.819981 6.901554 8.477858 6.381185 4.040675 47 H 5.394367 7.007783 8.907626 7.552419 5.154218 48 H 6.715043 8.126551 9.938009 8.087115 5.700709 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519668 0.000000 44 H 4.468568 5.976030 4.532014 0.000000 45 H 4.538877 7.175215 6.084306 1.772636 0.000000 46 H 3.518190 6.439706 6.086252 4.761947 4.406866 47 H 4.912617 6.913806 6.010972 4.912787 4.850454 48 H 3.563304 5.176606 4.579691 4.426498 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729771 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5485592235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5061060562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000012 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2577 2504. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2210 1159. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000153 0.000001315 0.000000179 2 9 0.000000209 0.000001355 0.000001237 3 9 -0.000000992 0.000000250 -0.000000217 4 8 -0.000000294 -0.000000026 -0.000000280 5 7 0.000001614 -0.000001157 0.000000424 6 7 0.000001270 -0.000001227 0.000000997 7 7 0.000000289 -0.000001185 -0.000000797 8 7 -0.000000252 -0.000000268 0.000000727 9 7 -0.000000331 -0.000002445 -0.000001915 10 6 0.000000389 -0.000000824 -0.000000076 11 6 0.000002242 0.000000883 0.000001211 12 6 0.000000492 0.000000324 -0.000000096 13 6 -0.000000864 0.000000002 0.000000267 14 6 0.000000379 0.000001677 0.000000435 15 6 -0.000001450 0.000000858 0.000000116 16 6 -0.000000544 0.000001015 -0.000000160 17 6 0.000000797 0.000000593 0.000000214 18 6 -0.000000315 0.000000031 0.000000966 19 6 -0.000000063 -0.000002659 -0.000001027 20 6 0.000000082 -0.000000695 -0.000000646 21 6 0.000000296 -0.000000578 -0.000001046 22 6 0.000000194 -0.000001330 -0.000000515 23 6 0.000000086 -0.000001864 -0.000001305 24 6 -0.000000334 -0.000001585 -0.000000617 25 6 -0.000001501 -0.000000440 -0.000000488 26 6 0.000000138 0.000000577 -0.000000240 27 6 -0.000000475 0.000000204 0.000000131 28 6 -0.000000375 0.000000660 -0.000000310 29 6 0.000000048 0.000000682 -0.000000148 30 6 -0.000000344 0.000001745 0.000001211 31 6 -0.000000348 0.000001558 0.000000534 32 1 0.000001823 -0.000002036 -0.000000400 33 1 0.000001373 0.000000273 0.000000505 34 1 -0.000000304 -0.000000194 0.000000101 35 1 -0.000000007 0.000001619 0.000000581 36 1 0.000000463 0.000000535 0.000000331 37 1 0.000000589 -0.000000631 -0.000000274 38 1 0.000000803 -0.000001551 -0.000000666 39 1 -0.000000801 -0.000001835 -0.000001104 40 1 -0.000000816 -0.000000802 -0.000000959 41 1 -0.000000981 -0.000000026 -0.000000429 42 1 -0.000000323 0.000001235 0.000000484 43 1 0.000000038 0.000001925 0.000001244 44 1 0.000000747 0.000000398 0.000000675 45 1 0.000000969 0.000000329 0.000000831 46 1 -0.000001031 0.000000591 -0.000000276 47 1 -0.000001255 0.000001414 0.000000113 48 1 -0.000001174 0.000001312 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001664 RMS 0.000000272 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 3.09D-11 DEPred=-2.55D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00227 0.00339 0.00397 0.00481 0.00714 Eigenvalues --- 0.00834 0.00880 0.00987 0.01436 0.01575 Eigenvalues --- 0.01658 0.01725 0.01795 0.01846 0.01923 Eigenvalues --- 0.01951 0.01999 0.02061 0.02128 0.02183 Eigenvalues --- 0.02187 0.02210 0.02259 0.02316 0.02340 Eigenvalues --- 0.02415 0.02505 0.02623 0.02657 0.02952 Eigenvalues --- 0.03155 0.03222 0.03956 0.04467 0.04609 Eigenvalues --- 0.04886 0.05105 0.05167 0.05279 0.05404 Eigenvalues --- 0.05500 0.05802 0.06117 0.06534 0.07332 Eigenvalues --- 0.07442 0.08172 0.08234 0.08960 0.11293 Eigenvalues --- 0.11881 0.12994 0.13306 0.13814 0.13948 Eigenvalues --- 0.14431 0.14541 0.14660 0.14998 0.15449 Eigenvalues --- 0.15577 0.15720 0.15767 0.16027 0.16301 Eigenvalues --- 0.17840 0.18263 0.18870 0.19254 0.20180 Eigenvalues --- 0.20725 0.21194 0.21300 0.21706 0.22241 Eigenvalues --- 0.22414 0.22559 0.22921 0.23259 0.23907 Eigenvalues --- 0.24436 0.24880 0.25439 0.25679 0.27310 Eigenvalues --- 0.27749 0.28528 0.29080 0.29877 0.30284 Eigenvalues --- 0.30478 0.31177 0.32990 0.33787 0.33913 Eigenvalues --- 0.34020 0.34350 0.34551 0.34779 0.34939 Eigenvalues --- 0.35303 0.35468 0.35584 0.35653 0.35869 Eigenvalues --- 0.35957 0.36208 0.36396 0.36600 0.36902 Eigenvalues --- 0.37393 0.37663 0.38422 0.38566 0.40381 Eigenvalues --- 0.41284 0.42299 0.43366 0.44287 0.45124 Eigenvalues --- 0.45147 0.45585 0.46070 0.47730 0.48029 Eigenvalues --- 0.48295 0.48850 0.49422 0.49933 0.50439 Eigenvalues --- 0.50540 0.51992 0.53271 0.54494 0.59409 Eigenvalues --- 0.61175 0.65134 1.25584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-4.35212308D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17380 0.63349 0.18776 -0.00064 0.00558 Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 -0.00001 0.00000 -0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12248 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00000 0.00000 2.14461 A41 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 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0.00000 -0.01460 D70 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D71 3.10361 0.00000 0.00000 0.00000 0.00000 3.10361 D72 -0.02669 0.00000 0.00000 0.00000 0.00000 -0.02669 D73 2.83211 0.00000 0.00001 -0.00001 -0.00001 2.83211 D74 -0.30781 0.00000 0.00001 -0.00001 0.00000 -0.30781 D75 -0.32129 0.00000 0.00001 -0.00001 0.00000 -0.32129 D76 2.82198 0.00000 0.00001 -0.00001 0.00000 2.82198 D77 3.13135 0.00000 0.00001 0.00000 0.00001 3.13136 D78 -0.02955 0.00000 0.00001 0.00000 0.00001 -0.02954 D79 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D80 3.11038 0.00000 0.00000 0.00000 0.00000 3.11039 D81 -3.13498 0.00000 0.00000 0.00000 -0.00001 -3.13499 D82 0.00075 0.00000 0.00000 0.00000 -0.00001 0.00074 D83 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D84 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13902 0.00000 0.00000 0.00000 0.00000 3.13901 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00000 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00001 0.00000 0.00001 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00001 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10866 0.00000 0.00001 0.00001 0.00002 -3.10865 D102 0.02606 0.00000 0.00001 0.00001 0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02358 0.00000 -0.00001 -0.00001 -0.00002 -0.02360 D106 3.10731 0.00000 -0.00002 -0.00001 -0.00002 3.10729 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13277 D108 -0.00188 0.00000 -0.00001 0.00000 -0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 -0.00001 0.00000 -0.00001 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D122 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D123 -0.00868 0.00000 0.00001 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00001 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.968482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991764 7.925948 6.672879 2 9 0 -2.016732 10.808385 2.836418 3 9 0 2.401838 9.484266 -0.008821 4 8 0 1.073544 8.395178 4.459978 5 7 0 1.118800 11.162722 5.088452 6 7 0 2.141133 10.899693 5.933410 7 7 0 2.716631 12.529616 4.474707 8 7 0 -0.509362 7.358213 6.484856 9 7 0 3.786683 4.284865 11.984559 10 6 0 3.070468 11.743874 5.526152 11 6 0 1.482717 12.129596 4.227291 12 6 0 -0.105874 10.394593 5.141456 13 6 0 -0.065424 9.168563 4.188089 14 6 0 -1.363910 8.315542 4.368355 15 6 0 -1.368318 7.099396 3.430984 16 6 0 -1.496645 7.856808 5.797014 17 6 0 -2.208048 7.236928 8.038223 18 6 0 -0.889389 7.009065 7.764263 19 6 0 2.996925 4.748064 11.272886 20 6 0 0.111146 6.432786 8.681738 21 6 0 -0.107153 6.404048 10.064315 22 6 0 0.833379 5.849629 10.917479 23 6 0 2.017883 5.320617 10.392514 24 6 0 2.251804 5.352534 9.013688 25 6 0 1.302030 5.905757 8.169085 26 6 0 0.056817 9.654382 2.746427 27 6 0 1.182314 9.332438 1.990227 28 6 0 1.304650 9.809495 0.695285 29 6 0 0.340832 10.608772 0.103119 30 6 0 -0.787649 10.936451 0.846318 31 6 0 -0.908126 10.458271 2.139710 32 1 0 4.035986 11.799237 6.008444 33 1 0 0.825734 12.505558 3.456213 34 1 0 0.919313 7.960266 5.317112 35 1 0 -2.220492 8.950648 4.131630 36 1 0 -2.756243 7.023412 8.943599 37 1 0 -1.010054 6.833116 10.484824 38 1 0 0.659239 5.832720 11.987171 39 1 0 3.171017 4.943635 8.610110 40 1 0 1.477350 5.927334 7.100008 41 1 0 1.958705 8.715602 2.422264 42 1 0 0.471856 10.964790 -0.911440 43 1 0 -1.573589 11.558403 0.434860 44 1 0 -0.944848 11.045778 4.893644 45 1 0 -0.215952 10.058796 6.173025 46 1 0 -0.485721 6.482543 3.612149 47 1 0 -2.261923 6.493584 3.598120 48 1 0 -1.360940 7.421091 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652294 4.243739 4.787551 0.000000 5 N 5.466612 3.876696 5.517752 2.838368 0.000000 6 N 5.978010 5.185320 6.114042 3.095698 1.352148 7 N 7.655814 5.296353 5.429113 4.448992 2.190467 8 N 2.553428 5.242800 7.427182 2.771465 4.367511 9 N 9.349801 12.646123 13.145065 8.993059 10.098457 10 C 7.255494 5.830044 6.015715 4.042054 2.082865 11 C 6.608519 3.990773 5.078110 3.763967 1.344945 12 C 4.094853 3.022549 5.800229 2.419318 1.446602 13 C 4.035063 2.885071 4.878638 1.403316 2.487913 14 C 2.848249 2.997878 5.891217 2.440475 3.845625 15 C 3.718689 3.811895 5.633288 2.949673 5.044163 16 C 1.734157 4.212769 7.180146 2.946757 4.274539 17 C 1.718465 6.312740 9.542353 4.991416 5.931352 18 C 2.540034 6.323716 8.796569 4.085671 5.333447 19 C 8.192888 11.534220 12.250006 7.963450 9.106175 20 C 3.986614 7.605359 9.491291 4.753993 6.024896 21 C 4.705210 8.676818 10.828243 6.063599 6.993366 22 C 6.079428 9.900300 11.621303 6.945273 7.892274 23 C 6.761656 10.172920 11.210315 6.748309 7.941765 24 C 6.292602 9.281453 9.924686 5.601986 7.102778 25 C 4.975587 7.967890 8.994078 4.472906 6.095864 26 C 5.262923 2.374748 3.622078 2.357030 2.981272 27 C 6.428714 3.623307 2.346590 2.643853 3.599024 28 C 7.598588 4.076004 1.343637 4.028227 4.600617 29 C 7.839993 3.615090 2.350487 4.941568 5.075987 30 C 6.918819 2.342551 3.607344 4.793814 4.656334 31 C 5.594983 1.355356 4.064570 3.683344 3.646884 32 H 8.051901 6.904993 6.651090 4.770894 3.124341 33 H 6.774441 3.368109 4.859915 4.238417 2.133846 34 H 4.139541 4.783930 5.734633 0.973454 3.216801 35 H 2.846545 2.273825 6.228484 3.356641 4.118211 36 H 2.454835 7.222919 10.621084 6.054079 6.856531 37 H 4.433100 8.678380 11.348400 6.563549 7.238670 38 H 6.778873 10.754271 12.659947 7.962190 8.729974 39 H 7.115260 9.728492 9.772151 5.791039 7.435773 40 H 4.914252 7.362843 8.002617 3.636353 5.619982 41 H 6.572550 4.511692 2.587931 2.244651 3.715157 42 H 8.874295 4.501552 2.594513 5.984736 6.037914 43 H 7.356550 2.554679 4.505875 5.763236 5.390866 44 H 4.133870 2.331838 6.137816 3.359711 2.076119 45 H 3.536103 3.864924 6.737813 2.713844 2.043653 46 H 4.210907 4.653886 5.519036 2.609271 5.163142 47 H 3.469651 4.388373 6.610966 3.934997 5.954094 48 H 4.613218 3.479317 4.914871 3.342469 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457724 6.418033 0.000000 9 N 9.114834 11.203518 7.625498 0.000000 10 C 1.319911 1.359459 5.741805 9.892462 0.000000 11 C 2.203863 1.320521 5.641904 11.270460 2.087289 12 C 2.435438 3.601307 3.344717 9.965383 3.472420 13 C 3.303309 4.372489 2.957970 9.973674 4.272758 14 C 4.627371 5.866903 2.475138 10.039001 5.723432 15 C 5.746359 6.874842 3.182911 10.375899 6.757494 16 C 4.744595 6.429255 1.302479 8.885835 6.003430 17 C 6.063123 8.060004 2.305037 7.760481 7.381450 18 C 5.260520 7.368924 1.379567 6.862786 6.565670 19 C 8.190538 10.336651 6.483221 1.159634 9.053823 20 C 5.623826 7.852325 2.463277 5.388114 6.850035 21 C 6.506151 8.760141 3.726222 4.831173 7.694540 22 C 7.214868 9.469857 4.871030 3.508441 8.295366 23 C 7.143171 9.352987 5.080212 2.595390 8.126971 24 C 6.345970 8.504641 4.247561 3.510249 7.326824 25 C 5.535497 7.715246 2.868344 4.833078 6.648013 26 C 4.006499 4.281183 4.423664 11.317540 4.601624 27 C 4.350209 4.329979 5.192400 11.495539 4.677919 28 C 5.415366 4.865879 6.543589 12.811313 5.495200 29 C 6.108848 5.333371 7.212180 13.893680 6.176461 30 C 5.870061 5.289929 6.683887 13.756036 6.118647 31 C 4.887228 4.783465 5.352539 12.532887 5.380519 32 H 2.098875 2.150930 6.372586 9.604265 1.080692 33 H 3.231962 2.147882 6.119667 12.209820 3.147005 34 H 3.242361 4.981863 1.940929 8.135432 4.357392 35 H 5.105778 6.107528 3.316849 10.932712 6.143376 36 H 6.933332 8.957770 3.347534 7.717316 8.240890 37 H 6.868944 9.080738 4.065238 5.634845 8.084221 38 H 8.032325 10.272215 5.828227 3.489523 9.082981 39 H 6.610599 8.651886 4.887953 3.492840 7.467541 40 H 5.150331 7.212360 2.524450 5.647086 6.232751 41 H 4.139043 4.397007 4.943532 10.696281 4.476670 42 H 7.045757 6.041379 8.287061 14.896854 6.985868 43 H 6.668367 5.972403 7.441548 14.663984 6.893687 44 H 3.259714 3.972872 4.039770 10.880185 4.124339 45 H 2.514035 4.193958 2.734315 9.117747 3.749465 46 H 5.639134 6.896822 3.003298 9.653004 6.632609 47 H 6.652389 7.873251 3.486014 10.573384 7.727694 48 H 6.077912 6.861590 4.185711 11.333307 6.940969 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836558 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967213 2.521454 1.506361 2.487617 17 C 7.216866 4.772970 4.810986 3.917131 4.685159 18 C 6.660097 4.353712 4.258094 3.669365 4.360600 19 C 10.316019 8.894104 8.894556 8.911584 9.277906 20 C 7.360499 5.317576 5.263889 4.932122 5.495780 21 C 8.329492 6.337113 6.494176 6.138177 6.787867 22 C 9.198817 7.409544 7.556974 7.334837 7.902974 23 C 9.201009 7.604551 7.592216 7.529714 7.943130 24 C 8.332446 6.780500 6.574041 6.590290 6.879200 25 C 7.369298 5.594495 5.325801 5.230664 5.568225 26 C 3.217582 2.512080 1.526222 2.538033 3.004593 27 C 3.594272 3.566209 2.532648 3.629438 3.683473 28 C 4.229615 4.701101 3.806255 4.779597 4.687583 29 C 4.541543 5.062634 4.350429 5.133935 5.129483 30 C 4.243717 4.382537 3.848957 4.427865 4.662689 31 C 3.587123 3.107756 2.563075 3.125042 3.627838 32 H 3.130627 4.458665 5.201510 6.632111 7.611721 33 H 1.080525 2.857291 3.530630 4.814850 5.834474 34 H 4.346084 2.647227 1.924676 2.497892 3.087366 35 H 4.881457 2.752515 2.166793 1.092306 2.155049 36 H 8.141588 5.731109 5.870013 4.953893 5.685160 37 H 8.568741 6.484847 6.781998 6.303491 7.067950 38 H 10.027188 8.261955 8.513440 8.264617 8.883906 39 H 8.584724 7.244482 6.919453 7.065961 7.216385 40 H 6.835245 5.128247 4.622227 4.608494 4.788871 41 H 3.891021 3.804668 2.724043 3.871315 3.833890 42 H 5.365181 6.107081 5.433258 6.185853 6.097881 43 H 4.904060 5.065638 4.698152 5.102205 5.376024 44 H 2.740759 1.090564 2.189779 2.811714 4.229969 45 H 3.310524 1.090418 2.180629 2.759271 4.195805 46 H 6.011851 4.217487 2.779039 2.168627 1.091927 47 H 6.795794 4.716811 3.511151 2.172376 1.092462 48 H 5.800211 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717103 3.035210 2.503634 3.719976 1.400000 22 C 5.973018 4.411915 3.775579 2.453710 2.420792 23 C 6.316866 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938902 3.764605 2.454499 2.420651 25 C 4.155226 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243141 5.750799 10.267263 6.753484 27 C 4.883229 7.243202 6.559687 10.510806 7.371004 28 C 6.139045 8.536737 7.913700 11.847679 8.752716 29 C 6.585595 8.990662 8.553622 12.890556 9.543811 30 C 5.873352 8.211425 7.955669 12.701671 9.082105 31 C 4.526571 6.845386 6.597952 11.457347 7.748650 32 H 6.796871 7.995163 7.091401 8.860758 7.165869 33 H 5.699445 7.612957 7.191131 11.224667 8.043339 34 H 2.465331 4.208094 3.188218 7.078556 3.782464 35 H 2.119893 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822891 2.753926 2.728914 4.585233 2.160665 38 H 6.860234 5.078122 4.649193 2.674221 3.403876 39 H 6.179576 5.875423 4.633396 2.675618 3.403750 40 H 3.776944 4.022119 2.685671 4.594856 2.150317 41 H 4.905701 7.147538 6.289742 9.754628 6.914169 42 H 7.651006 10.058594 9.631643 13.909760 10.615942 43 H 6.516166 8.768627 8.653597 13.591656 9.855013 44 H 3.360073 5.098175 4.953643 9.792523 6.061722 45 H 2.574938 3.925602 3.505198 8.033370 4.421378 46 H 2.772040 4.808913 4.204785 8.592097 5.104846 47 H 2.697993 4.502219 4.416595 9.465958 5.610554 48 H 3.440248 5.717161 5.413434 10.251441 6.539525 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008936 9.046839 9.004996 7.912169 6.708797 27 C 8.684992 9.588928 9.348332 8.143245 7.066453 28 C 10.068216 10.972506 10.709574 9.484589 8.431895 29 C 10.821545 11.825500 11.689685 10.520366 9.386270 30 C 10.294524 11.398762 11.425343 10.350088 9.126749 31 C 8.937431 10.065866 10.152133 9.127173 7.871692 32 H 7.919834 8.351836 8.078696 7.333129 6.846604 33 H 9.042440 9.998597 10.057677 9.169785 8.123754 34 H 5.100136 5.985506 5.825316 4.715980 3.535707 35 H 6.793242 8.061650 8.386872 7.535406 6.162837 36 H 2.942328 4.261379 5.271730 5.279893 4.280024 37 H 1.084508 2.133701 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663389 7.405606 6.430583 42 H 11.899698 12.892590 12.728953 11.540094 10.427795 43 H 11.020174 12.176572 12.286721 11.258007 10.001991 44 H 6.998803 8.151604 8.473064 7.720516 6.495905 45 H 5.339585 6.428688 6.726399 6.025619 4.851417 46 H 6.463739 7.450400 7.320619 6.160161 4.928935 47 H 6.816358 7.972991 8.115194 7.141715 5.825892 48 H 7.845058 8.947107 8.939463 7.825701 6.543562 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574490 5.511317 6.296739 7.067124 7.117541 33 H 3.037143 3.513539 3.888553 3.882805 3.446252 34 H 3.197241 3.608350 4.992936 5.876644 5.635547 35 H 2.756840 4.038621 4.997270 5.053579 4.097527 36 H 7.296592 8.318246 9.606653 10.029994 9.206150 37 H 8.305453 9.122021 10.490555 11.129253 10.477959 38 H 10.017952 10.604740 11.989077 12.811821 12.339374 39 H 8.140772 8.187758 9.476517 10.605311 10.576452 40 H 5.904444 6.147490 7.491426 8.494939 8.326470 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986249 4.920859 4.979265 4.051853 45 H 3.461145 4.469736 5.690343 6.120150 5.428712 46 H 3.332324 3.678977 4.773063 5.479256 5.251502 47 H 4.011556 4.744173 5.669405 5.993675 5.430006 48 H 2.669586 3.206080 3.958827 4.274835 3.880804 31 32 33 34 35 31 C 0.000000 32 H 6.419465 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435702 4.992924 4.912371 0.000000 35 H 2.821876 7.126038 4.730018 3.499228 0.000000 36 H 7.842622 8.806703 8.543764 5.247744 5.211172 37 H 9.099070 8.376327 9.216729 5.630113 6.805305 38 H 10.992036 9.096534 10.831977 7.005982 8.928821 39 H 9.429565 7.383503 9.446994 5.001407 8.073494 40 H 7.129126 6.497490 7.548170 2.760966 5.623675 41 H 3.366816 5.165712 4.088574 3.167177 4.521379 42 H 3.386801 7.828417 4.644953 6.929808 6.061193 43 H 2.135332 7.911395 3.972711 6.557250 4.570009 44 H 2.816144 5.159378 2.707790 3.629712 2.568561 45 H 4.111729 4.597303 3.801687 2.534806 3.068137 46 H 4.260624 7.379383 6.166112 2.657947 3.061181 47 H 4.436043 8.580400 6.760000 3.902095 2.514659 48 H 3.080704 7.836364 5.637039 3.751643 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336827 0.000000 38 H 4.727218 2.458531 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745895 4.297045 4.956069 2.473173 0.000000 41 H 8.223263 8.795575 10.074079 7.347576 5.466939 42 H 11.094002 12.212355 13.883350 11.584458 9.516841 43 H 9.714086 11.119698 13.085292 11.536947 9.243449 44 H 5.988549 7.000862 8.948027 8.245521 6.077298 45 H 4.831430 5.443089 7.240854 6.601198 4.560213 46 H 5.819980 6.901557 8.477865 6.381190 4.040676 47 H 5.394369 7.007792 8.907643 7.552432 5.154223 48 H 6.715043 8.126552 9.938012 8.087115 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468563 5.976003 4.531982 0.000000 45 H 4.538888 7.175203 6.084286 1.772636 0.000000 46 H 3.518181 6.439747 6.086294 4.761947 4.406863 47 H 4.912606 6.913853 6.011024 4.912794 4.850450 48 H 3.563289 5.176655 4.579746 4.426501 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729777 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513131942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088599726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000038 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 0.000001153 0.000000666 2 9 0.000000307 0.000001563 0.000001028 3 9 -0.000000867 0.000000187 -0.000000342 4 8 -0.000000258 -0.000000047 -0.000000272 5 7 0.000001256 0.000000012 0.000000118 6 7 0.000001126 -0.000000979 0.000000105 7 7 0.000001393 -0.000000640 0.000000068 8 7 -0.000000381 0.000000143 -0.000000200 9 7 -0.000000220 -0.000002951 -0.000001631 10 6 0.000001337 -0.000001266 0.000000208 11 6 0.000001165 -0.000000324 0.000000340 12 6 0.000000581 0.000000161 0.000000559 13 6 -0.000000019 0.000000466 0.000000219 14 6 -0.000000462 0.000000912 0.000000418 15 6 -0.000001118 0.000001161 0.000000100 16 6 -0.000000090 0.000000696 0.000000429 17 6 -0.000000117 0.000000641 0.000000464 18 6 -0.000000099 0.000000101 -0.000000203 19 6 -0.000000103 -0.000002218 -0.000001419 20 6 0.000000001 -0.000000594 -0.000000326 21 6 0.000000187 -0.000000734 -0.000000141 22 6 0.000000236 -0.000001335 -0.000000612 23 6 -0.000000388 -0.000001597 -0.000001144 24 6 -0.000000454 -0.000001579 -0.000001126 25 6 -0.000000333 -0.000000947 -0.000000811 26 6 -0.000000219 0.000000771 0.000000393 27 6 -0.000000501 0.000000407 -0.000000046 28 6 -0.000000658 0.000000613 0.000000095 29 6 -0.000000497 0.000001029 0.000000428 30 6 -0.000000110 0.000001330 0.000000760 31 6 0.000000188 0.000001115 0.000000641 32 1 0.000001474 -0.000001616 -0.000000235 33 1 0.000001305 0.000000137 0.000000797 34 1 -0.000000312 -0.000000242 -0.000000269 35 1 -0.000000110 0.000001301 0.000000713 36 1 0.000000240 0.000000603 0.000000496 37 1 0.000000465 -0.000000405 -0.000000025 38 1 0.000000426 -0.000001469 -0.000000635 39 1 -0.000000770 -0.000001855 -0.000001406 40 1 -0.000000714 -0.000000791 -0.000000788 41 1 -0.000000587 -0.000000086 -0.000000322 42 1 -0.000000557 0.000001172 0.000000448 43 1 0.000000066 0.000001751 0.000001050 44 1 0.000000994 0.000000653 0.000000839 45 1 0.000000848 0.000000089 0.000000382 46 1 -0.000001320 0.000000717 -0.000000220 47 1 -0.000001293 0.000001480 0.000000214 48 1 -0.000001224 0.000001311 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002951 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 0.000000490 RMS 0.000000116 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= -6.91D-11 DEPred=-7.97D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00004 0.00195 0.00252 0.00306 0.00484 Eigenvalues --- 0.00721 0.00744 0.00854 0.00986 0.01386 Eigenvalues --- 0.01488 0.01613 0.01691 0.01781 0.01798 Eigenvalues --- 0.01832 0.01946 0.02036 0.02092 0.02116 Eigenvalues --- 0.02188 0.02222 0.02236 0.02301 0.02317 Eigenvalues --- 0.02330 0.02383 0.02553 0.02590 0.02827 Eigenvalues --- 0.03025 0.03167 0.03630 0.04160 0.04418 Eigenvalues --- 0.04594 0.04943 0.05021 0.05273 0.05421 Eigenvalues --- 0.05464 0.05611 0.06270 0.06374 0.06946 Eigenvalues --- 0.07574 0.08263 0.08373 0.08706 0.10086 Eigenvalues --- 0.11821 0.12169 0.12534 0.13433 0.13944 Eigenvalues --- 0.14048 0.14410 0.14552 0.14893 0.15369 Eigenvalues --- 0.15467 0.15676 0.15726 0.15940 0.16097 Eigenvalues --- 0.17542 0.17854 0.18573 0.19040 0.19333 Eigenvalues --- 0.20207 0.20753 0.21100 0.21689 0.21880 Eigenvalues --- 0.22265 0.22497 0.22799 0.23163 0.23491 Eigenvalues --- 0.24209 0.24435 0.24613 0.25764 0.26388 Eigenvalues --- 0.27638 0.27957 0.28522 0.29022 0.30118 Eigenvalues --- 0.30559 0.31535 0.32239 0.33682 0.33944 Eigenvalues --- 0.34134 0.34368 0.34601 0.34851 0.35002 Eigenvalues --- 0.35082 0.35247 0.35472 0.35635 0.35709 Eigenvalues --- 0.35971 0.36155 0.36574 0.36629 0.36838 Eigenvalues --- 0.37063 0.37509 0.37889 0.38941 0.40056 Eigenvalues --- 0.41409 0.42009 0.42982 0.43377 0.44560 Eigenvalues --- 0.45279 0.45828 0.46126 0.47095 0.48040 Eigenvalues --- 0.48188 0.49330 0.49532 0.49877 0.50512 Eigenvalues --- 0.50867 0.51649 0.53446 0.55432 0.58430 Eigenvalues --- 0.60897 0.65250 1.25360 Eigenvalue 1 is 4.27D-05 Eigenvector: D76 D63 D74 D75 D65 1 0.28868 -0.27992 0.27872 0.25062 -0.24480 D67 D73 D64 D19 D66 1 -0.24443 0.24066 -0.18830 0.17004 -0.15318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-1.00683860D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.50909 0.29511 0.20642 -0.01026 -0.00037 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.529361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925971 6.672892 2 9 0 -2.016736 10.808375 2.836404 3 9 0 2.401846 9.484253 -0.008816 4 8 0 1.073551 8.395200 4.459990 5 7 0 1.118790 11.162747 5.088444 6 7 0 2.141119 10.899735 5.933413 7 7 0 2.716616 12.529644 4.474693 8 7 0 -0.509356 7.358219 6.484863 9 7 0 3.786662 4.284794 11.984548 10 6 0 3.070451 11.743918 5.526151 11 6 0 1.482706 12.129614 4.227276 12 6 0 -0.105881 10.394612 5.141451 13 6 0 -0.065422 9.168577 4.188093 14 6 0 -1.363903 8.315548 4.368362 15 6 0 -1.368302 7.099400 3.430995 16 6 0 -1.496637 7.856820 5.797023 17 6 0 -2.208039 7.236948 8.038236 18 6 0 -0.889382 7.009074 7.764271 19 6 0 2.996911 4.748011 11.272878 20 6 0 0.111149 6.432784 8.681743 21 6 0 -0.107144 6.404047 10.064321 22 6 0 0.833383 5.849613 10.917481 23 6 0 2.017877 5.320584 10.392510 24 6 0 2.251794 5.352502 9.013684 25 6 0 1.302025 5.905741 8.169085 26 6 0 0.056820 9.654385 2.746427 27 6 0 1.182320 9.332440 1.990233 28 6 0 1.304655 9.809483 0.695285 29 6 0 0.340831 10.608747 0.103108 30 6 0 -0.787652 10.936428 0.846304 31 6 0 -0.908127 10.458262 2.139700 32 1 0 4.035966 11.799291 6.008446 33 1 0 0.825726 12.505563 3.456189 34 1 0 0.919318 7.960287 5.317123 35 1 0 -2.220489 8.950648 4.131633 36 1 0 -2.756233 7.023435 8.943613 37 1 0 -1.010037 6.833127 10.484834 38 1 0 0.659246 5.832703 11.987173 39 1 0 3.171000 4.943590 8.610102 40 1 0 1.477341 5.927317 7.100007 41 1 0 1.958714 8.715613 2.422278 42 1 0 0.471855 10.964753 -0.911454 43 1 0 -1.573595 11.558369 0.434837 44 1 0 -0.944859 11.045791 4.893636 45 1 0 -0.215957 10.058819 6.173022 46 1 0 -0.485700 6.482553 3.612160 47 1 0 -2.261903 6.493582 3.598133 48 1 0 -1.360927 7.421093 2.387179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896688 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652290 4.243739 4.787550 0.000000 5 N 5.466604 3.876698 5.517756 2.838365 0.000000 6 N 5.978000 5.185322 6.114053 3.095702 1.352148 7 N 7.655806 5.296355 5.429119 4.448989 2.190467 8 N 2.553427 5.242807 7.427179 2.771468 4.367526 9 N 9.349801 12.646149 13.145070 8.993074 10.098517 10 C 7.255484 5.830047 6.015728 4.042056 2.082865 11 C 6.608512 3.990775 5.078112 3.763962 1.344945 12 C 4.094845 3.022550 5.800232 2.419317 1.446603 13 C 4.035060 2.885070 4.878638 1.403317 2.487912 14 C 2.848250 2.997878 5.891215 2.440476 3.845624 15 C 3.718698 3.811890 5.633279 2.949673 5.044160 16 C 1.734157 4.212772 7.180144 2.946756 4.274540 17 C 1.718465 6.312744 9.542350 4.991414 5.931354 18 C 2.540033 6.323724 8.796566 4.085673 5.333461 19 C 8.192887 11.534243 12.250008 7.963463 9.106229 20 C 3.986614 7.605372 9.491289 4.753997 6.024922 21 C 4.705211 8.676833 10.828240 6.063601 6.993390 22 C 6.079429 9.900319 11.621301 6.945278 7.892308 23 C 6.761656 10.172940 11.210315 6.748319 7.941810 24 C 6.292601 9.281470 9.924685 5.601999 7.102827 25 C 4.975586 7.967904 8.994077 4.472918 6.095904 26 C 5.262921 2.374747 3.622079 2.357030 2.981272 27 C 6.428712 3.623307 2.346590 2.643852 3.599024 28 C 7.598587 4.076005 1.343637 4.028226 4.600621 29 C 7.839991 3.615091 2.350488 4.941567 5.075993 30 C 6.918818 2.342551 3.607345 4.793813 4.656339 31 C 5.594982 1.355356 4.064570 3.683343 3.646886 32 H 8.051890 6.904996 6.651105 4.770897 3.124342 33 H 6.774436 3.368111 4.859910 4.238410 2.133846 34 H 4.139537 4.783930 5.734630 0.973454 3.216805 35 H 2.846543 2.273826 6.228486 3.356641 4.118210 36 H 2.454834 7.222924 10.621082 6.054077 6.856532 37 H 4.433103 8.678394 11.348396 6.563547 7.238684 38 H 6.778875 10.754291 12.659945 7.962193 8.730006 39 H 7.115258 9.728510 9.772152 5.791056 7.435830 40 H 4.914249 7.362854 8.002616 3.636369 5.620024 41 H 6.572547 4.511691 2.587931 2.244650 3.715156 42 H 8.874293 4.501553 2.594514 5.984735 6.037922 43 H 7.356549 2.554680 4.505876 5.763235 5.390873 44 H 4.133860 2.331842 6.137823 3.359711 2.076121 45 H 3.536093 3.864926 6.737813 2.713841 2.043652 46 H 4.210918 4.653881 5.519021 2.609271 5.163140 47 H 3.469663 4.388369 6.610956 3.934997 5.954092 48 H 4.613224 3.479306 4.914863 3.342472 5.238875 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457741 6.418046 0.000000 9 N 9.114906 11.203592 7.625500 0.000000 10 C 1.319910 1.359459 5.741821 9.892542 0.000000 11 C 2.203863 1.320520 5.641917 11.270523 2.087289 12 C 2.435439 3.601308 3.344732 9.965428 3.472420 13 C 3.303313 4.372488 2.957977 9.973696 4.272761 14 C 4.627374 5.866903 2.475138 10.039004 5.723434 15 C 5.746362 6.874839 3.182906 10.375882 6.757496 16 C 4.744597 6.429257 1.302479 8.885836 6.003432 17 C 6.063124 8.060006 2.305037 7.760479 7.381450 18 C 5.260535 7.368937 1.379567 6.862786 6.565684 19 C 8.190603 10.336716 6.483223 1.159634 9.053893 20 C 5.623856 7.852352 2.463277 5.388115 6.850063 21 C 6.506175 8.760166 3.726223 4.831173 7.694564 22 C 7.214905 9.469895 4.871031 3.508439 8.295405 23 C 7.143226 9.353040 5.080213 2.595389 8.127028 24 C 6.346032 8.504697 4.247562 3.510250 7.326887 25 C 5.535548 7.715290 2.868344 4.833078 6.648063 26 C 4.006505 4.281184 4.423668 11.317558 4.601629 27 C 4.350216 4.329979 5.192401 11.495550 4.677925 28 C 5.415376 4.865884 6.543588 12.811323 5.495211 29 C 6.108859 5.333380 7.212180 13.893694 6.176474 30 C 5.870070 5.289937 6.683890 13.756056 6.118658 31 C 4.887234 4.783469 5.352544 12.532908 5.380524 32 H 2.098875 2.150930 6.372602 9.604354 1.080692 33 H 3.231962 2.147882 6.119679 12.209878 3.147005 34 H 3.242371 4.981866 1.940931 8.135446 4.357399 35 H 5.105779 6.107529 3.316851 10.932718 6.143377 36 H 6.933330 8.957771 3.347534 7.717313 8.240889 37 H 6.868954 9.080752 4.065239 5.634844 8.084231 38 H 8.032358 10.272251 5.828228 3.489521 9.083015 39 H 6.610672 8.651953 4.887954 3.492842 7.467618 40 H 5.150387 7.212406 2.524450 5.647086 6.232805 41 H 4.139049 4.397005 4.943530 10.696288 4.476675 42 H 7.045770 6.041392 8.287061 14.896868 6.985883 43 H 6.668376 5.972413 7.441551 14.664006 6.893698 44 H 3.259713 3.972875 4.039784 10.880230 4.124339 45 H 2.514032 4.193957 2.734332 9.117794 3.749463 46 H 5.639139 6.896818 3.003294 9.652984 6.632611 47 H 6.652392 7.873249 3.486004 10.573355 7.727695 48 H 6.077916 6.861587 4.185707 11.333294 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341553 1.553606 0.000000 14 C 4.761322 2.550058 1.564036 0.000000 15 C 5.836554 3.921453 2.559724 1.535478 0.000000 16 C 5.440345 2.967215 2.521455 1.506361 2.487618 17 C 7.216869 4.772973 4.810987 3.917131 4.685162 18 C 6.660110 4.353725 4.258099 3.669366 4.360597 19 C 10.316074 8.894145 8.894575 8.911586 9.277890 20 C 7.360524 5.317598 5.263899 4.932123 5.495772 21 C 8.329516 6.337134 6.494184 6.138178 6.787861 22 C 9.198852 7.409572 7.556986 7.334839 7.902965 23 C 9.201055 7.604586 7.592232 7.529715 7.943116 24 C 8.332493 6.780538 6.574058 6.590290 6.879183 25 C 7.369336 5.594527 5.325816 5.230664 5.568211 26 C 3.217580 2.512080 1.526222 2.538033 3.004589 27 C 3.594270 3.566209 2.532647 3.629438 3.683468 28 C 4.229618 4.701104 3.806255 4.779595 4.687574 29 C 4.541549 5.062638 4.350429 5.133933 5.129471 30 C 4.243723 4.382541 3.848957 4.427863 4.662678 31 C 3.587125 3.107757 2.563074 3.125042 3.627831 32 H 3.130626 4.458666 5.201513 6.632114 7.611724 33 H 1.080526 2.857291 3.530624 4.814848 5.834466 34 H 4.346086 2.647231 1.924678 2.497890 3.087363 35 H 4.881457 2.752514 2.166793 1.092305 2.155049 36 H 8.141591 5.731111 5.870014 4.953893 5.685163 37 H 8.568756 6.484861 6.782003 6.303493 7.067949 38 H 10.027222 8.261982 8.513451 8.264620 8.883899 39 H 8.584780 7.244524 6.919473 7.065961 7.216365 40 H 6.835283 5.128280 4.622243 4.608493 4.788853 41 H 3.891016 3.804667 2.724042 3.871315 3.833887 42 H 5.365190 6.107086 5.433258 6.185851 6.097868 43 H 4.904068 5.065642 4.698151 5.102203 5.376013 44 H 2.740763 1.090565 2.189780 2.811714 4.229968 45 H 3.310524 1.090418 2.180627 2.759270 4.195804 46 H 6.011845 4.217487 2.779038 2.168629 1.091928 47 H 6.795791 4.716810 3.511150 2.172376 1.092462 48 H 5.800205 4.242991 2.824062 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735739 6.614319 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717104 3.035211 2.503634 3.719976 1.400000 22 C 5.973020 4.411916 3.775580 2.453709 2.420792 23 C 6.316867 5.203213 4.267411 1.435756 2.792727 24 C 5.537982 4.938901 3.764605 2.454499 2.420651 25 C 4.155225 3.756299 2.486662 3.721089 1.399563 26 C 3.866601 6.243142 5.750802 10.267279 6.753491 27 C 4.883228 7.243201 6.559688 10.510815 7.371005 28 C 6.139043 8.536736 7.913700 11.847687 8.752717 29 C 6.585594 8.990662 8.553624 12.890567 9.543814 30 C 5.873352 8.211427 7.955673 12.701688 9.082112 31 C 4.526572 6.845389 6.597957 11.457365 7.748659 32 H 6.796872 7.995162 7.091414 8.860837 7.165899 33 H 5.699446 7.612962 7.191144 11.224718 8.043363 34 H 2.465329 4.208092 3.188219 7.078568 3.782469 35 H 2.119892 4.265966 4.328696 9.791874 5.699094 36 H 3.490292 1.079728 2.208208 6.610726 2.939273 37 H 4.822893 2.753929 2.728915 4.585232 2.160664 38 H 6.860236 5.078123 4.649193 2.674219 3.403877 39 H 6.179575 5.875422 4.633396 2.675619 3.403750 40 H 3.776942 4.022117 2.685670 4.594856 2.150317 41 H 4.905698 7.147535 6.289739 9.754632 6.914167 42 H 7.651004 10.058594 9.631644 13.909771 10.615944 43 H 6.516166 8.768630 8.653602 13.591675 9.855021 44 H 3.360075 5.098178 4.953656 9.792564 6.061744 45 H 2.574940 3.925605 3.505213 8.033414 4.421404 46 H 2.772043 4.808919 4.204784 8.592079 5.104838 47 H 2.697993 4.502222 4.416588 9.465931 5.610540 48 H 3.440249 5.717163 5.413431 10.251428 6.539518 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413708 2.788629 2.408002 1.386175 0.000000 26 C 8.008943 9.046848 9.005008 7.912182 6.708807 27 C 8.684994 9.588931 9.348338 8.143252 7.066457 28 C 10.068217 10.972509 10.709578 9.484593 8.431897 29 C 10.821550 11.825507 11.689694 10.520372 9.386274 30 C 10.294533 11.398774 11.425356 10.350099 9.126757 31 C 8.937441 10.065880 10.152148 9.127186 7.871703 32 H 7.919858 8.351876 8.078759 7.333199 6.846659 33 H 9.042465 9.998631 10.057719 9.169826 8.123787 34 H 5.100137 5.985511 5.825326 4.715994 3.535720 35 H 6.793246 8.061655 8.386876 7.535409 6.162839 36 H 2.942329 4.261380 5.271730 5.279892 4.280023 37 H 1.084507 2.133701 3.385938 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035973 8.663391 7.405609 6.430585 42 H 11.899703 12.892597 12.728961 11.540100 10.427798 43 H 11.020185 12.176587 12.286736 11.258019 10.002000 44 H 6.998824 8.151633 8.473100 7.720552 6.495935 45 H 5.339608 6.428719 6.726439 6.025660 4.851454 46 H 6.463733 7.450389 7.320602 6.160142 4.928919 47 H 6.816347 7.972975 8.115171 7.141688 5.825868 48 H 7.845054 8.947100 8.939451 7.825688 6.543550 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385082 0.000000 30 C 2.442792 2.786061 2.381293 1.390391 0.000000 31 C 1.394796 2.379030 2.720965 2.393794 1.384208 32 H 5.574496 5.511324 6.296752 7.067138 7.117552 33 H 3.037136 3.513531 3.888548 3.882806 3.446255 34 H 3.197241 3.608348 4.992934 5.876643 5.635546 35 H 2.756842 4.038623 4.997272 5.053580 4.097528 36 H 7.296593 8.318245 9.606653 10.029994 9.206152 37 H 8.305458 9.122020 10.490555 11.129258 10.477967 38 H 10.017962 10.604743 11.989081 12.811829 12.339388 39 H 8.140786 8.187767 9.476522 10.605319 10.576464 40 H 5.904454 6.147495 7.491428 8.494941 8.326475 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162608 43 H 3.409817 3.868990 3.377982 2.162604 1.083431 44 H 2.747704 3.986253 4.920866 4.979273 4.051861 45 H 3.461145 4.469735 5.690345 6.120153 5.428716 46 H 3.332317 3.678967 4.773048 5.479240 5.251489 47 H 4.011552 4.744168 5.669396 5.993664 5.429996 48 H 2.669581 3.206076 3.958818 4.274821 3.880789 31 32 33 34 35 31 C 0.000000 32 H 6.419471 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435701 4.992933 4.912369 0.000000 35 H 2.821877 7.126039 4.730019 3.499227 0.000000 36 H 7.842624 8.806701 8.543768 5.247742 5.211172 37 H 9.099079 8.376335 9.216746 5.630110 6.805310 38 H 10.992050 9.096570 10.832011 7.005985 8.928827 39 H 9.429580 7.383592 9.447040 5.001424 8.073496 40 H 7.129135 6.497549 7.548201 2.760984 5.623675 41 H 3.366816 5.165719 4.088564 3.167174 4.521380 42 H 3.386802 7.828433 4.644957 6.929806 6.061193 43 H 2.135332 7.911406 3.972717 6.557250 4.570009 44 H 2.816150 5.159379 2.707796 3.629715 2.568561 45 H 4.111731 4.597301 3.801689 2.534808 3.068136 46 H 4.260615 7.379387 6.166102 2.657945 3.061182 47 H 4.436037 8.580403 6.759994 3.902091 2.514659 48 H 3.080693 7.836368 5.637027 3.751642 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336831 0.000000 38 H 4.727219 2.458532 0.000000 39 H 6.290396 4.956414 4.301632 0.000000 40 H 4.745893 4.297044 4.956069 2.473173 0.000000 41 H 8.223260 8.795570 10.074076 7.347582 5.466943 42 H 11.094002 12.212359 13.883358 11.584464 9.516842 43 H 9.714089 11.119710 13.085308 11.536960 9.243454 44 H 5.988550 7.000877 8.948056 8.245561 6.077327 45 H 4.831432 5.443104 7.240884 6.601243 4.560249 46 H 5.819988 6.901556 8.477856 6.381166 4.040655 47 H 5.394373 7.007789 8.907629 7.552399 5.154195 48 H 6.715045 8.126552 9.938006 8.087098 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468566 5.976012 4.531990 0.000000 45 H 4.538885 7.175207 6.084291 1.772636 0.000000 46 H 3.518173 6.439729 6.086280 4.761948 4.406864 47 H 4.912603 6.913840 6.011013 4.912793 4.850450 48 H 3.563290 5.176640 4.579729 4.426497 4.754068 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729773 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5499771693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5075239693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000026 0.000008 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2954 904. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2369 81. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000001243 0.000000614 2 9 0.000000414 0.000001549 0.000000928 3 9 -0.000000943 0.000000256 -0.000000310 4 8 -0.000000412 0.000000200 -0.000000509 5 7 0.000001284 0.000000244 0.000000686 6 7 0.000000543 -0.000001413 0.000000113 7 7 0.000001598 -0.000000698 0.000000737 8 7 0.000000026 0.000000073 -0.000000021 9 7 -0.000000378 -0.000002603 -0.000001823 10 6 0.000001647 -0.000000947 -0.000000718 11 6 0.000001016 -0.000000325 -0.000000123 12 6 0.000000859 0.000000370 0.000000770 13 6 0.000000079 -0.000000203 0.000000536 14 6 0.000000120 0.000000916 0.000000225 15 6 -0.000001305 0.000001020 0.000000226 16 6 -0.000000494 0.000000590 0.000000425 17 6 -0.000000028 0.000000534 0.000000193 18 6 -0.000000133 0.000000232 -0.000000086 19 6 0.000000277 -0.000002552 -0.000001268 20 6 0.000000103 -0.000000654 -0.000000279 21 6 0.000000413 -0.000000833 -0.000000037 22 6 0.000000038 -0.000001183 -0.000000912 23 6 -0.000000701 -0.000001507 -0.000000871 24 6 -0.000000363 -0.000001618 -0.000001147 25 6 -0.000000579 -0.000000884 -0.000000903 26 6 0.000000398 0.000000414 0.000000521 27 6 -0.000000402 0.000000159 -0.000000129 28 6 -0.000001073 0.000000758 0.000000125 29 6 -0.000000026 0.000000891 0.000000463 30 6 -0.000000066 0.000001371 0.000000833 31 6 -0.000000470 0.000001492 0.000000381 32 1 0.000001429 -0.000001639 -0.000000143 33 1 0.000001253 0.000000134 0.000000853 34 1 -0.000000416 -0.000000309 -0.000000108 35 1 -0.000000285 0.000001465 0.000000675 36 1 0.000000312 0.000000609 0.000000495 37 1 0.000000351 -0.000000427 -0.000000008 38 1 0.000000375 -0.000001426 -0.000000604 39 1 -0.000000636 -0.000001851 -0.000001515 40 1 -0.000000638 -0.000000827 -0.000000873 41 1 -0.000000717 -0.000000051 -0.000000371 42 1 -0.000000607 0.000001263 0.000000528 43 1 0.000000044 0.000001892 0.000001039 44 1 0.000001169 0.000000620 0.000000759 45 1 0.000000763 0.000000088 0.000000420 46 1 -0.000001417 0.000000880 -0.000000140 47 1 -0.000001289 0.000001407 0.000000198 48 1 -0.000001217 0.000001282 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000616 RMS 0.000000128 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= -1.11D-10 DEPred=-2.53D-11 R= 4.40D+00 Trust test= 4.40D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00297 0.00400 0.00429 0.00639 Eigenvalues --- 0.00832 0.00843 0.00998 0.01158 0.01512 Eigenvalues --- 0.01611 0.01657 0.01789 0.01811 0.01851 Eigenvalues --- 0.01939 0.01962 0.01996 0.02084 0.02157 Eigenvalues --- 0.02210 0.02227 0.02256 0.02292 0.02323 Eigenvalues --- 0.02343 0.02421 0.02571 0.02782 0.02907 Eigenvalues --- 0.03250 0.03348 0.04194 0.04445 0.04606 Eigenvalues --- 0.04774 0.04988 0.05106 0.05283 0.05410 Eigenvalues --- 0.05563 0.05621 0.06156 0.06527 0.06909 Eigenvalues --- 0.07342 0.07845 0.08402 0.08750 0.10914 Eigenvalues --- 0.11850 0.12609 0.12918 0.13425 0.13760 Eigenvalues --- 0.14057 0.14329 0.14671 0.14870 0.15406 Eigenvalues --- 0.15580 0.15659 0.15817 0.15902 0.16021 Eigenvalues --- 0.17037 0.18044 0.18335 0.19194 0.19458 Eigenvalues --- 0.20603 0.21023 0.21136 0.21592 0.22225 Eigenvalues --- 0.22289 0.22561 0.22584 0.22999 0.23631 Eigenvalues --- 0.23986 0.24593 0.24739 0.25681 0.26616 Eigenvalues --- 0.27098 0.27938 0.28322 0.28617 0.29725 Eigenvalues --- 0.30727 0.31329 0.32447 0.32845 0.33608 Eigenvalues --- 0.34042 0.34355 0.34505 0.34716 0.34907 Eigenvalues --- 0.35187 0.35277 0.35424 0.35661 0.35754 Eigenvalues --- 0.35866 0.36079 0.36304 0.36507 0.36876 Eigenvalues --- 0.36933 0.37471 0.37949 0.38615 0.39851 Eigenvalues --- 0.40811 0.42400 0.42848 0.43870 0.44511 Eigenvalues --- 0.45047 0.45491 0.45961 0.47450 0.47622 Eigenvalues --- 0.48035 0.48921 0.49395 0.49851 0.50202 Eigenvalues --- 0.50629 0.52060 0.53091 0.54837 0.59662 Eigenvalues --- 0.60828 0.65035 1.25452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-9.21096473D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33752 0.34835 0.14704 0.18252 -0.01543 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 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 -0.00001 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13878 D100 0.00308 0.00000 0.00000 -0.00001 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00001 0.00001 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00001 0.00001 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13607 D105 -0.02359 0.00000 0.00000 -0.00001 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 0.00000 -0.00001 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.607336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991754 7.925972 6.672893 2 9 0 -2.016732 10.808380 2.836407 3 9 0 2.401838 9.484249 -0.008824 4 8 0 1.073548 8.395190 4.459986 5 7 0 1.118793 11.162740 5.088450 6 7 0 2.141119 10.899724 5.933423 7 7 0 2.716624 12.529636 4.474708 8 7 0 -0.509357 7.358219 6.484861 9 7 0 3.786675 4.284820 11.984542 10 6 0 3.070454 11.743907 5.526166 11 6 0 1.482715 12.129607 4.227286 12 6 0 -0.105878 10.394607 5.141449 13 6 0 -0.065421 9.168570 4.188091 14 6 0 -1.363904 8.315544 4.368360 15 6 0 -1.368312 7.099395 3.430994 16 6 0 -1.496639 7.856817 5.797022 17 6 0 -2.208039 7.236947 8.038234 18 6 0 -0.889383 7.009073 7.764268 19 6 0 2.996920 4.748036 11.272876 20 6 0 0.111150 6.432785 8.681740 21 6 0 -0.107151 6.404039 10.064316 22 6 0 0.833377 5.849612 10.917478 23 6 0 2.017879 5.320600 10.392509 24 6 0 2.251802 5.352521 9.013683 25 6 0 1.302032 5.905752 8.169082 26 6 0 0.056820 9.654382 2.746424 27 6 0 1.182315 9.332431 1.990225 28 6 0 1.304651 9.809482 0.695282 29 6 0 0.340831 10.608754 0.103109 30 6 0 -0.787648 10.936437 0.846308 31 6 0 -0.908124 10.458265 2.139703 32 1 0 4.035968 11.799277 6.008464 33 1 0 0.825738 12.505560 3.456201 34 1 0 0.919311 7.960273 5.317116 35 1 0 -2.220486 8.950649 4.131630 36 1 0 -2.756230 7.023433 8.943613 37 1 0 -1.010051 6.833109 10.484825 38 1 0 0.659237 5.832698 11.987169 39 1 0 3.171012 4.943615 8.610104 40 1 0 1.477351 5.927336 7.100005 41 1 0 1.958705 8.715597 2.422266 42 1 0 0.471854 10.964764 -0.911452 43 1 0 -1.573591 11.558383 0.434845 44 1 0 -0.944852 11.045789 4.893627 45 1 0 -0.215964 10.058818 6.173019 46 1 0 -0.485722 6.482536 3.612172 47 1 0 -2.261923 6.493592 3.598125 48 1 0 -1.360920 7.421083 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727222 5.419634 0.000000 4 O 4.652290 4.243740 4.787553 0.000000 5 N 5.466600 3.876697 5.517766 2.838371 0.000000 6 N 5.977993 5.185323 6.114070 3.095709 1.352149 7 N 7.655803 5.296359 5.429138 4.448995 2.190468 8 N 2.553428 5.242805 7.427180 2.771465 4.367518 9 N 9.349797 12.646136 13.145063 8.993061 10.098489 10 C 7.255479 5.830050 6.015748 4.042064 2.082867 11 C 6.608510 3.990779 5.078124 3.763966 1.344944 12 C 4.094845 3.022547 5.800234 2.419320 1.446602 13 C 4.035060 2.885072 4.878640 1.403316 2.487915 14 C 2.848251 2.997882 5.891217 2.440474 3.845626 15 C 3.718696 3.811896 5.633286 2.949676 5.044167 16 C 1.734157 4.212774 7.180147 2.946757 4.274539 17 C 1.718464 6.312744 9.542352 4.991413 5.931348 18 C 2.540033 6.323722 8.796568 4.085671 5.333453 19 C 8.192883 11.534231 12.250004 7.963452 9.106202 20 C 3.986613 7.605368 9.491290 4.753993 6.024911 21 C 4.705206 8.676830 10.828245 6.063601 6.993384 22 C 6.079425 9.900314 11.621305 6.945276 7.892298 23 C 6.761652 10.172930 11.210314 6.748311 7.941789 24 C 6.292601 9.281461 9.924683 5.601988 7.102803 25 C 4.975587 7.967897 8.994074 4.472908 6.095883 26 C 5.262923 2.374748 3.622078 2.357031 2.981277 27 C 6.428714 3.623307 2.346590 2.643855 3.599036 28 C 7.598587 4.076003 1.343638 4.028228 4.600627 29 C 7.839994 3.615090 2.350487 4.941570 5.075997 30 C 6.918820 2.342550 3.607344 4.793815 4.656340 31 C 5.594983 1.355355 4.064570 3.683344 3.646887 32 H 8.051883 6.904998 6.651128 4.770904 3.124343 33 H 6.774436 3.368115 4.859919 4.238412 2.133843 34 H 4.139533 4.783929 5.734635 0.973455 3.216811 35 H 2.846548 2.273826 6.228481 3.356638 4.118208 36 H 2.454836 7.222925 10.621084 6.054076 6.856526 37 H 4.433094 8.678392 11.348402 6.563549 7.238684 38 H 6.778869 10.754286 12.659950 7.962192 8.729998 39 H 7.115260 9.728501 9.772150 5.791045 7.435803 40 H 4.914252 7.362845 8.002610 3.636354 5.619998 41 H 6.572548 4.511691 2.587932 2.244653 3.715172 42 H 8.874296 4.501552 2.594513 5.984738 6.037926 43 H 7.356550 2.554678 4.505875 5.763236 5.390872 44 H 4.133867 2.331833 6.137815 3.359711 2.076117 45 H 3.536087 3.864917 6.737819 2.713851 2.043651 46 H 4.210905 4.653894 5.519049 2.609283 5.163156 47 H 3.469663 4.388363 6.610959 3.935003 5.954095 48 H 4.613231 3.479321 4.914857 3.342463 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457731 6.418038 0.000000 9 N 9.114871 11.203553 7.625495 0.000000 10 C 1.319911 1.359459 5.741811 9.892501 0.000000 11 C 2.203862 1.320520 5.641909 11.270490 2.087288 12 C 2.435439 3.601307 3.344727 9.965410 3.472421 13 C 3.303315 4.372492 2.957972 9.973681 4.272764 14 C 4.627374 5.866906 2.475136 10.038996 5.723436 15 C 5.746369 6.874849 3.182907 10.375881 6.757505 16 C 4.744594 6.429256 1.302478 8.885831 6.003430 17 C 6.063113 8.059999 2.305037 7.760478 7.381440 18 C 5.260523 7.368929 1.379567 6.862783 6.565673 19 C 8.190569 10.336679 6.483219 1.159634 9.053855 20 C 5.623840 7.852337 2.463277 5.388112 6.850047 21 C 6.506165 8.760157 3.726222 4.831174 7.694554 22 C 7.214890 9.469880 4.871029 3.508443 8.295388 23 C 7.143198 9.353011 5.080210 2.595390 8.126997 24 C 6.346000 8.504665 4.247560 3.510246 7.326853 25 C 5.535521 7.715264 2.868343 4.833075 6.648035 26 C 4.006512 4.281192 4.423667 11.317546 4.601638 27 C 4.350232 4.329997 5.192400 11.495540 4.677944 28 C 5.415387 4.865898 6.543587 12.811313 5.495225 29 C 6.108867 5.333391 7.212181 13.893683 6.176485 30 C 5.870073 5.289943 6.683889 13.756043 6.118663 31 C 4.887237 4.783475 5.352542 12.532895 5.380530 32 H 2.098875 2.150930 6.372591 9.604307 1.080691 33 H 3.231960 2.147880 6.119672 12.209846 3.147002 34 H 3.242379 4.981873 1.940925 8.135435 4.357408 35 H 5.105776 6.107529 3.316850 10.932712 6.143376 36 H 6.933319 8.957763 3.347534 7.717310 8.240878 37 H 6.868952 9.080751 4.065237 5.634848 8.084229 38 H 8.032346 10.272238 5.828227 3.489528 9.083001 39 H 6.610638 8.651917 4.887954 3.492833 7.467580 40 H 5.150355 7.212375 2.524449 5.647082 6.232772 41 H 4.139071 4.397028 4.943530 10.696280 4.476700 42 H 7.045778 6.041402 8.287061 14.896858 6.985894 43 H 6.668377 5.972418 7.441550 14.663993 6.893702 44 H 3.259712 3.972870 4.039784 10.880218 4.124337 45 H 2.514035 4.193957 2.734330 9.117784 3.749465 46 H 5.639154 6.896841 3.003286 9.652975 6.632631 47 H 6.652398 7.873256 3.486016 10.573372 7.727703 48 H 6.077918 6.861594 4.185706 11.333284 6.940976 11 12 13 14 15 11 C 0.000000 12 C 2.523796 0.000000 13 C 3.341556 1.553607 0.000000 14 C 4.761325 2.550058 1.564036 0.000000 15 C 5.836563 3.921456 2.559728 1.535478 0.000000 16 C 5.440345 2.967215 2.521456 1.506361 2.487618 17 C 7.216863 4.772972 4.810985 3.917130 4.685159 18 C 6.660102 4.353722 4.258096 3.669364 4.360596 19 C 10.316043 8.894128 8.894562 8.911579 9.277890 20 C 7.360512 5.317593 5.263894 4.932120 5.495771 21 C 8.329509 6.337133 6.494181 6.138175 6.787857 22 C 9.198839 7.409567 7.556981 7.334836 7.902964 23 C 9.201030 7.604573 7.592221 7.529709 7.943116 24 C 8.332465 6.780522 6.574046 6.590285 6.879186 25 C 7.369312 5.594514 5.325805 5.230660 5.568213 26 C 3.217587 2.512080 1.526224 2.538035 3.004595 27 C 3.594284 3.566213 2.532649 3.629438 3.683472 28 C 4.229626 4.701102 3.806255 4.779596 4.687581 29 C 4.541556 5.062636 4.350431 5.133936 5.129482 30 C 4.243727 4.382537 3.848959 4.427867 4.662689 31 C 3.587130 3.107754 2.563076 3.125045 3.627839 32 H 3.130625 4.458666 5.201515 6.632115 7.611733 33 H 1.080524 2.857288 3.530627 4.814852 5.834476 34 H 4.346090 2.647235 1.924676 2.497885 3.087359 35 H 4.881457 2.752511 2.166791 1.092306 2.155048 36 H 8.141585 5.731111 5.870013 4.953894 5.685161 37 H 8.568755 6.484864 6.782003 6.303489 7.067941 38 H 10.027211 8.261979 8.513448 8.264616 8.883896 39 H 8.584749 7.244507 6.919461 7.065958 7.216373 40 H 6.835255 5.128262 4.622228 4.608488 4.788859 41 H 3.891032 3.804673 2.724043 3.871312 3.833886 42 H 5.365197 6.107084 5.433261 6.185854 6.097879 43 H 4.904071 5.065637 4.698153 5.102207 5.376023 44 H 2.740757 1.090564 2.189778 2.811716 4.229969 45 H 3.310522 1.090417 2.180629 2.759269 4.195806 46 H 6.011865 4.217496 2.779050 2.168628 1.091928 47 H 6.795795 4.716810 3.511152 2.172374 1.092461 48 H 5.800212 4.242993 2.824062 2.173743 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226542 1.365956 0.000000 19 C 7.735733 6.614317 5.703155 0.000000 20 C 3.596450 2.537600 1.474764 4.228479 0.000000 21 C 4.717101 3.035206 2.503632 3.719976 1.400000 22 C 5.973016 4.411911 3.775578 2.453711 2.420791 23 C 6.316862 5.203209 4.267408 1.435756 2.792724 24 C 5.537979 4.938901 3.764604 2.454497 2.420650 25 C 4.155224 3.756301 2.486663 3.721087 1.399564 26 C 3.866603 6.243142 5.750801 10.267268 6.753489 27 C 4.883230 7.243201 6.559688 10.510808 7.371005 28 C 6.139045 8.536736 7.913699 11.847679 8.752716 29 C 6.585598 8.990663 8.553624 12.890559 9.543813 30 C 5.873355 8.211427 7.955672 12.701677 9.082110 31 C 4.526574 6.845388 6.597956 11.457354 7.748656 32 H 6.796869 7.995151 7.091402 8.860793 7.165880 33 H 5.699447 7.612957 7.191138 11.224688 8.043351 34 H 2.465325 4.208088 3.188214 7.078559 3.782464 35 H 2.119895 4.265968 4.328696 9.791868 5.699093 36 H 3.490291 1.079728 2.208207 6.610722 2.939271 37 H 4.822888 2.753919 2.728911 4.585234 2.160664 38 H 6.860232 5.078118 4.649191 2.674223 3.403876 39 H 6.179575 5.875424 4.633397 2.675614 3.403750 40 H 3.776941 4.022121 2.685672 4.594854 2.150318 41 H 4.905700 7.147535 6.289740 9.754626 6.914167 42 H 7.651008 10.058595 9.631645 13.909763 10.615944 43 H 6.516169 8.768629 8.653601 13.591663 9.855018 44 H 3.360080 5.098184 4.953659 9.792552 6.061745 45 H 2.574939 3.925601 3.505212 8.033404 4.421403 46 H 2.772034 4.808902 4.204770 8.592070 5.104826 47 H 2.697997 4.502226 4.416597 9.465949 5.610553 48 H 3.440252 5.717164 5.413429 10.251420 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407759 1.399461 0.000000 24 C 2.788221 2.425585 1.398893 0.000000 25 C 2.413710 2.788632 2.408001 1.386174 0.000000 26 C 8.008942 9.046847 9.005001 7.912173 6.708800 27 C 8.684996 9.588933 9.348334 8.143245 7.066452 28 C 10.068218 10.972509 10.709574 9.484587 8.431892 29 C 10.821551 11.825507 11.689689 10.520367 9.386269 30 C 10.294532 11.398771 11.425348 10.350091 9.126751 31 C 8.937439 10.065876 10.152139 9.127177 7.871695 32 H 7.919846 8.351857 8.078725 7.333161 6.846627 33 H 9.042457 9.998618 10.057695 9.169800 8.123766 34 H 5.100137 5.985510 5.825319 4.715984 3.535710 35 H 6.793245 8.061653 8.386871 7.535405 6.162836 36 H 2.942320 4.261371 5.271723 5.279890 4.280023 37 H 1.084508 2.133702 3.385937 3.872478 3.401233 38 H 2.147358 1.083905 2.156639 3.407118 3.872507 39 H 3.872199 3.407248 2.156108 1.083987 2.147858 40 H 3.394854 3.872188 3.391295 2.142976 1.083572 41 H 8.246939 9.035976 8.663388 7.405604 6.430579 42 H 11.899704 12.892597 12.728956 11.540095 10.427795 43 H 11.020182 12.176582 12.286728 11.258011 10.001993 44 H 6.998829 8.151634 8.473091 7.720541 6.495927 45 H 5.339611 6.428719 6.726431 6.025651 4.851447 46 H 6.463718 7.450377 7.320594 6.160137 4.928913 47 H 6.816354 7.972987 8.115187 7.141709 5.825888 48 H 7.845049 8.947095 8.939445 7.825682 6.543545 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405893 1.385431 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393794 1.384208 32 H 5.574504 5.511343 6.296767 7.067149 7.117557 33 H 3.037142 3.513542 3.888555 3.882812 3.446259 34 H 3.197241 3.608351 4.992936 5.876645 5.635547 35 H 2.756839 4.038618 4.997266 5.053577 4.097526 36 H 7.296595 8.318246 9.606653 10.029996 9.206154 37 H 8.305459 9.122024 10.490557 11.129259 10.477967 38 H 10.017961 10.604746 11.989082 12.811829 12.339385 39 H 8.140777 8.187761 9.476517 10.605314 10.576457 40 H 5.904443 6.147486 7.491420 8.494935 8.326467 41 H 2.145592 1.081631 2.146356 3.402947 3.867588 42 H 3.907610 3.404261 2.147050 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747697 3.986248 4.920855 4.979261 4.051847 45 H 3.461146 4.469742 5.690346 6.120152 5.428710 46 H 3.332338 3.678990 4.773076 5.479269 5.251514 47 H 4.011553 4.744168 5.669398 5.993666 5.429997 48 H 2.669582 3.206068 3.958816 4.274829 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419476 0.000000 33 H 2.988455 4.161545 0.000000 34 H 4.435701 4.992941 4.912372 0.000000 35 H 2.821875 7.126037 4.730019 3.499221 0.000000 36 H 7.842625 8.806687 8.543765 5.247738 5.211177 37 H 9.099078 8.376332 9.216745 5.630111 6.805308 38 H 10.992047 9.096553 10.832001 7.005985 8.928825 39 H 9.429572 7.383547 9.447012 5.001415 8.073494 40 H 7.129125 6.497513 7.548175 2.760967 5.623672 41 H 3.366816 5.165745 4.088576 3.167178 4.521373 42 H 3.386802 7.828446 4.644963 6.929808 6.061191 43 H 2.135332 7.911410 3.972721 6.557250 4.570007 44 H 2.816138 5.159376 2.707788 3.629718 2.568559 45 H 4.111725 4.597304 3.801683 2.534820 3.068129 46 H 4.260636 7.379406 6.166123 2.657943 3.061181 47 H 4.436035 8.580411 6.759997 3.902093 2.514652 48 H 3.080705 7.836371 5.637038 3.751630 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727209 2.458533 0.000000 39 H 6.290395 4.956416 4.301633 0.000000 40 H 4.745896 4.297046 4.956071 2.473174 0.000000 41 H 8.223260 8.795575 10.074081 7.347577 5.466933 42 H 11.094004 12.212361 13.883359 11.584460 9.516836 43 H 9.714090 11.119707 13.085304 11.536952 9.243447 44 H 5.988558 7.000888 8.948059 8.245548 6.077314 45 H 4.831429 5.443110 7.240885 6.601234 4.560238 46 H 5.819970 6.901535 8.477842 6.381169 4.040655 47 H 5.394378 7.007788 8.907638 7.552426 5.154220 48 H 6.715049 8.126546 9.938001 8.087094 5.700687 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468564 5.975999 4.531975 0.000000 45 H 4.538897 7.175205 6.084282 1.772634 0.000000 46 H 3.518190 6.439759 6.086303 4.761955 4.406870 47 H 4.912602 6.913842 6.011011 4.912790 4.850450 48 H 3.563273 5.176648 4.579746 4.426500 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5502051398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5077519656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000000 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2047 1044. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000294 0.000001052 0.000000170 2 9 0.000000022 0.000001673 0.000001378 3 9 -0.000001185 0.000000318 0.000000091 4 8 0.000000157 -0.000000121 0.000000208 5 7 0.000002928 -0.000000558 0.000001736 6 7 0.000001140 -0.000000924 -0.000000360 7 7 0.000002051 -0.000001006 0.000001031 8 7 -0.000000198 -0.000000924 0.000000548 9 7 -0.000000158 -0.000002519 -0.000001630 10 6 0.000000317 -0.000001677 -0.000000580 11 6 0.000000561 0.000000376 -0.000000766 12 6 0.000000139 0.000000555 0.000000313 13 6 -0.000000435 -0.000000001 -0.000000595 14 6 -0.000000658 0.000001978 -0.000000154 15 6 -0.000000382 0.000001174 0.000000268 16 6 -0.000000545 0.000001809 -0.000001067 17 6 -0.000000011 0.000000238 0.000001220 18 6 0.000000731 0.000000329 0.000000104 19 6 -0.000000771 -0.000002542 -0.000001540 20 6 -0.000000075 -0.000000724 -0.000001015 21 6 -0.000000066 -0.000000536 -0.000000021 22 6 0.000000678 -0.000000992 -0.000000860 23 6 0.000000857 -0.000002419 -0.000001447 24 6 -0.000000853 -0.000001644 0.000000212 25 6 -0.000001250 -0.000000364 -0.000000657 26 6 -0.000000412 0.000000268 0.000001093 27 6 -0.000000704 0.000000578 0.000000916 28 6 -0.000000389 0.000000610 -0.000001737 29 6 -0.000000316 0.000000925 0.000000911 30 6 -0.000000234 0.000001186 0.000000788 31 6 0.000000353 0.000001271 0.000000005 32 1 0.000001802 -0.000001595 0.000000142 33 1 0.000000757 0.000000430 0.000000016 34 1 -0.000000016 -0.000000083 -0.000000448 35 1 -0.000000326 0.000001160 0.000001000 36 1 0.000000244 0.000000789 0.000000019 37 1 0.000000793 -0.000000533 -0.000000062 38 1 0.000000379 -0.000001488 -0.000000430 39 1 -0.000000517 -0.000001769 -0.000001545 40 1 -0.000000782 -0.000000919 -0.000000897 41 1 -0.000000339 -0.000000172 -0.000000277 42 1 -0.000000459 0.000001191 0.000000613 43 1 0.000000123 0.000001869 0.000001063 44 1 0.000000792 0.000000542 0.000000811 45 1 0.000000907 -0.000000259 0.000000901 46 1 -0.000001393 0.000000811 -0.000000301 47 1 -0.000001639 0.000001147 0.000000243 48 1 -0.000001325 0.000001492 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002928 RMS 0.000000982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001121 RMS 0.000000286 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 1.25D-10 DEPred=-1.61D-11 R=-7.78D+00 Trust test=-7.78D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00218 0.00339 0.00408 0.00439 0.00723 Eigenvalues --- 0.00819 0.00841 0.01031 0.01270 0.01563 Eigenvalues --- 0.01642 0.01680 0.01803 0.01831 0.01947 Eigenvalues --- 0.01959 0.02023 0.02045 0.02115 0.02169 Eigenvalues --- 0.02193 0.02222 0.02273 0.02326 0.02338 Eigenvalues --- 0.02419 0.02427 0.02613 0.02910 0.03032 Eigenvalues --- 0.03232 0.03328 0.04161 0.04542 0.04695 Eigenvalues --- 0.04890 0.05008 0.05256 0.05337 0.05449 Eigenvalues --- 0.05486 0.05818 0.06083 0.06544 0.07371 Eigenvalues --- 0.07542 0.08117 0.08416 0.09029 0.10674 Eigenvalues --- 0.11467 0.12857 0.13198 0.13713 0.14017 Eigenvalues --- 0.14342 0.14604 0.14667 0.15003 0.15459 Eigenvalues --- 0.15550 0.15692 0.15782 0.16043 0.16561 Eigenvalues --- 0.17633 0.18205 0.18841 0.19368 0.19797 Eigenvalues --- 0.20770 0.20977 0.21261 0.21761 0.22163 Eigenvalues --- 0.22256 0.22411 0.22957 0.23346 0.23859 Eigenvalues --- 0.24243 0.24671 0.25534 0.25645 0.27102 Eigenvalues --- 0.27533 0.27953 0.28789 0.29961 0.30383 Eigenvalues --- 0.30651 0.31254 0.32945 0.33494 0.33835 Eigenvalues --- 0.34197 0.34351 0.34569 0.34770 0.34956 Eigenvalues --- 0.35244 0.35424 0.35449 0.35662 0.35816 Eigenvalues --- 0.36015 0.36146 0.36314 0.36643 0.36708 Eigenvalues --- 0.37062 0.37539 0.37950 0.39161 0.40594 Eigenvalues --- 0.41144 0.42226 0.43314 0.44050 0.44765 Eigenvalues --- 0.44943 0.46019 0.46346 0.47634 0.47999 Eigenvalues --- 0.48406 0.49165 0.49736 0.49810 0.50304 Eigenvalues --- 0.50640 0.51525 0.52488 0.54908 0.59781 Eigenvalues --- 0.61062 0.64756 1.25696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-4.41812938D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04968 0.34852 0.25631 0.11312 0.23237 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04189 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91469 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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0.00000 0.00000 0.00000 0.00000 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00000 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14082 0.00000 0.00000 0.00000 0.00000 3.14081 A85 3.14274 0.00000 -0.00001 0.00000 -0.00001 3.14273 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12822 0.00000 0.00000 0.00000 0.00000 3.12823 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11211 D5 1.24441 0.00000 -0.00001 0.00000 -0.00001 1.24440 D6 -0.87052 0.00000 -0.00001 0.00000 -0.00001 -0.87052 D7 -2.97053 0.00000 -0.00001 0.00000 -0.00001 -2.97054 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D12 -3.07973 0.00000 0.00000 0.00000 0.00000 -3.07973 D13 0.06793 0.00000 0.00000 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-1.06663 0.00000 -0.00001 0.00000 0.00000 -1.06663 D52 -2.13256 0.00000 0.00000 0.00000 0.00000 -2.13257 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00487 0.00000 -0.00002 0.00000 -0.00002 1.00485 D55 3.10199 0.00000 -0.00001 0.00000 -0.00002 3.10197 D56 -1.08958 0.00000 -0.00002 0.00000 -0.00002 -1.08960 D57 -1.13363 0.00000 -0.00001 0.00000 -0.00002 -1.13364 D58 0.96349 0.00000 -0.00001 0.00000 -0.00001 0.96348 D59 3.05511 0.00000 -0.00001 0.00000 -0.00002 3.05509 D60 3.08274 0.00000 -0.00001 0.00000 -0.00001 3.08273 D61 -1.10333 0.00000 -0.00001 0.00000 -0.00001 -1.10334 D62 0.98829 0.00000 -0.00001 0.00000 -0.00001 0.98828 D63 2.36779 0.00000 0.00001 0.00000 0.00000 2.36779 D64 -0.78838 0.00000 0.00000 0.00000 0.00000 -0.78838 D65 -1.76713 0.00000 0.00000 0.00000 0.00000 -1.76712 D66 1.35989 0.00000 0.00000 0.00000 0.00000 1.35989 D67 0.30781 0.00000 0.00000 0.00000 0.00000 0.30781 D68 -2.84836 0.00000 0.00000 0.00000 0.00000 -2.84836 D69 -0.01459 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 -0.00001 0.00000 -0.00001 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00308 0.00000 0.00001 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 -0.00001 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00134 D104 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13278 0.00000 0.00001 0.00000 0.00001 -3.13277 D108 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00001 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.921694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925966 6.672887 2 9 0 -2.016732 10.808381 2.836412 3 9 0 2.401840 9.484254 -0.008820 4 8 0 1.073549 8.395189 4.459985 5 7 0 1.118796 11.162738 5.088447 6 7 0 2.141128 10.899718 5.933409 7 7 0 2.716620 12.529639 4.474701 8 7 0 -0.509358 7.358216 6.484860 9 7 0 3.786670 4.284822 11.984551 10 6 0 3.070459 11.743904 5.526151 11 6 0 1.482708 12.129610 4.227284 12 6 0 -0.105875 10.394603 5.141454 13 6 0 -0.065421 9.168570 4.188092 14 6 0 -1.363905 8.315546 4.368359 15 6 0 -1.368310 7.099398 3.430991 16 6 0 -1.496639 7.856816 5.797019 17 6 0 -2.208042 7.236943 8.038231 18 6 0 -0.889385 7.009072 7.764267 19 6 0 2.996916 4.748032 11.272880 20 6 0 0.111148 6.432785 8.681740 21 6 0 -0.107151 6.404042 10.064318 22 6 0 0.833377 5.849614 10.917479 23 6 0 2.017878 5.320597 10.392512 24 6 0 2.251799 5.352520 9.013686 25 6 0 1.302029 5.905752 8.169085 26 6 0 0.056820 9.654383 2.746427 27 6 0 1.182318 9.332436 1.990229 28 6 0 1.304652 9.809484 0.695284 29 6 0 0.340831 10.608754 0.103112 30 6 0 -0.787650 10.936436 0.846310 31 6 0 -0.908125 10.458266 2.139705 32 1 0 4.035975 11.799275 6.008445 33 1 0 0.825725 12.505565 3.456203 34 1 0 0.919316 7.960274 5.317117 35 1 0 -2.220488 8.950650 4.131632 36 1 0 -2.756235 7.023431 8.943609 37 1 0 -1.010050 6.833113 10.484828 38 1 0 0.659237 5.832701 11.987171 39 1 0 3.171011 4.943616 8.610106 40 1 0 1.477349 5.927333 7.100008 41 1 0 1.958710 8.715605 2.422270 42 1 0 0.471853 10.964764 -0.911449 43 1 0 -1.573592 11.558382 0.434847 44 1 0 -0.944852 11.045784 4.893640 45 1 0 -0.215952 10.058809 6.173023 46 1 0 -0.485712 6.482548 3.612157 47 1 0 -2.261913 6.493583 3.598130 48 1 0 -1.360935 7.421090 2.387175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896686 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652291 4.243739 4.787550 0.000000 5 N 5.466606 3.876695 5.517757 2.838369 0.000000 6 N 5.978004 5.185319 6.114049 3.095702 1.352148 7 N 7.655807 5.296351 5.429126 4.448997 2.190467 8 N 2.553428 5.242803 7.427179 2.771466 4.367521 9 N 9.349801 12.646136 13.145068 8.993066 10.098492 10 C 7.255488 5.830043 6.015727 4.042060 2.082865 11 C 6.608512 3.990771 5.078119 3.763969 1.344945 12 C 4.094846 3.022549 5.800232 2.419318 1.446603 13 C 4.035060 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997878 5.891215 2.440476 3.845625 15 C 3.718693 3.811894 5.633283 2.949674 5.044163 16 C 1.734157 4.212770 7.180144 2.946757 4.274540 17 C 1.718465 6.312740 9.542350 4.991414 5.931352 18 C 2.540033 6.323719 8.796566 4.085672 5.333455 19 C 8.192887 11.534231 12.250007 7.963456 9.106206 20 C 3.986614 7.605365 9.491290 4.753995 6.024912 21 C 4.705210 8.676827 10.828243 6.063602 6.993384 22 C 6.079428 9.900311 11.621304 6.945277 7.892298 23 C 6.761655 10.172930 11.210315 6.748314 7.941792 24 C 6.292602 9.281460 9.924684 5.601991 7.102804 25 C 4.975587 7.967895 8.994075 4.472910 6.095884 26 C 5.262920 2.374748 3.622078 2.357029 2.981272 27 C 6.428712 3.623307 2.346590 2.643852 3.599026 28 C 7.598585 4.076004 1.343637 4.028227 4.600621 29 C 7.839989 3.615090 2.350487 4.941568 5.075992 30 C 6.918816 2.342551 3.607344 4.793813 4.656337 31 C 5.594980 1.355356 4.064570 3.683343 3.646885 32 H 8.051895 6.904992 6.651105 4.770901 3.124341 33 H 6.774433 3.368106 4.859923 4.238418 2.133845 34 H 4.139538 4.783930 5.734631 0.973454 3.216808 35 H 2.846543 2.273825 6.228483 3.356641 4.118209 36 H 2.454835 7.222920 10.621082 6.054077 6.856530 37 H 4.433100 8.678389 11.348400 6.563551 7.238685 38 H 6.778873 10.754283 12.659949 7.962194 8.729999 39 H 7.115260 9.728499 9.772149 5.791045 7.435801 40 H 4.914251 7.362845 8.002612 3.636356 5.620000 41 H 6.572548 4.511692 2.587931 2.244651 3.715160 42 H 8.874291 4.501552 2.594514 5.984736 6.037920 43 H 7.356547 2.554679 4.505875 5.763235 5.390870 44 H 4.133861 2.331839 6.137820 3.359711 2.076119 45 H 3.536096 3.864925 6.737814 2.713843 2.043653 46 H 4.210913 4.653884 5.519028 2.609272 5.163143 47 H 3.469657 4.388372 6.610961 3.934998 5.954094 48 H 4.613221 3.479314 4.914867 3.342472 5.238880 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457736 6.418044 0.000000 9 N 9.114877 11.203565 7.625498 0.000000 10 C 1.319911 1.359459 5.741818 9.892513 0.000000 11 C 2.203864 1.320521 5.641913 11.270499 2.087289 12 C 2.435438 3.601307 3.344725 9.965406 3.472420 13 C 3.303311 4.372491 2.957973 9.973684 4.272761 14 C 4.627373 5.866904 2.475138 10.039001 5.723434 15 C 5.746363 6.874845 3.182907 10.375888 6.757500 16 C 4.744598 6.429258 1.302479 8.885835 6.003433 17 C 6.063124 8.060004 2.305037 7.760480 7.381450 18 C 5.260530 7.368933 1.379567 6.862786 6.565681 19 C 8.190578 10.336693 6.483222 1.159634 9.053868 20 C 5.623845 7.852343 2.463277 5.388114 6.850055 21 C 6.506172 8.760162 3.726223 4.831173 7.694562 22 C 7.214896 9.469886 4.871030 3.508441 8.295397 23 C 7.143205 9.353022 5.080213 2.595390 8.127009 24 C 6.346004 8.504674 4.247561 3.510249 7.326861 25 C 5.535524 7.715271 2.868343 4.833078 6.648042 26 C 4.006501 4.281186 4.423666 11.317548 4.601628 27 C 4.350213 4.329987 5.192400 11.495544 4.677926 28 C 5.415372 4.865890 6.543587 12.811318 5.495209 29 C 6.108854 5.333381 7.212179 13.893687 6.176470 30 C 5.870065 5.289935 6.683887 13.756046 6.118653 31 C 4.887230 4.783468 5.352541 12.532897 5.380521 32 H 2.098875 2.150930 6.372600 9.604323 1.080692 33 H 3.231962 2.147882 6.119674 12.209854 3.147005 34 H 3.242371 4.981873 1.940930 8.135438 4.357403 35 H 5.105778 6.107528 3.316850 10.932715 6.143376 36 H 6.933331 8.957768 3.347534 7.717313 8.240889 37 H 6.868960 9.080754 4.065239 5.634845 8.084237 38 H 8.032353 10.272245 5.828228 3.489524 9.083011 39 H 6.610636 8.651924 4.887953 3.492840 7.467584 40 H 5.150356 7.212383 2.524448 5.647085 6.232778 41 H 4.139048 4.397016 4.943531 10.696284 4.476679 42 H 7.045764 6.041392 8.287059 14.896861 6.985879 43 H 6.668370 5.972409 7.441548 14.663995 6.893692 44 H 3.259713 3.972871 4.039777 10.880209 4.124337 45 H 2.514034 4.193957 2.734325 9.117772 3.749464 46 H 5.639139 6.896826 3.003294 9.652991 6.632615 47 H 6.652392 7.873254 3.486007 10.573365 7.727698 48 H 6.077917 6.861595 4.185708 11.333298 6.940975 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836559 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967214 2.521454 1.506360 2.487617 17 C 7.216865 4.772970 4.810985 3.917131 4.685160 18 C 6.660104 4.353718 4.258096 3.669365 4.360597 19 C 10.316053 8.894126 8.894565 8.911584 9.277896 20 C 7.360515 5.317587 5.263893 4.932122 5.495774 21 C 8.329511 6.337126 6.494181 6.138178 6.787862 22 C 9.198842 7.409561 7.556981 7.334838 7.902967 23 C 9.201038 7.604570 7.592223 7.529714 7.943121 24 C 8.332473 6.780518 6.574048 6.590289 6.879190 25 C 7.369318 5.594509 5.325805 5.230663 5.568217 26 C 3.217583 2.512080 1.526222 2.538032 3.004592 27 C 3.594277 3.566210 2.532648 3.629437 3.683471 28 C 4.229623 4.701103 3.806255 4.779594 4.687578 29 C 4.541551 5.062637 4.350429 5.133932 5.129476 30 C 4.243722 4.382540 3.848957 4.427862 4.662682 31 C 3.587124 3.107757 2.563075 3.125041 3.627834 32 H 3.130627 4.458665 5.201513 6.632115 7.611728 33 H 1.080525 2.857291 3.530629 4.814849 5.834473 34 H 4.346091 2.647231 1.924677 2.497890 3.087363 35 H 4.881455 2.752514 2.166793 1.092306 2.155049 36 H 8.141586 5.731108 5.870012 4.953893 5.685161 37 H 8.568756 6.484859 6.782003 6.303492 7.067947 38 H 10.027214 8.261973 8.513447 8.264619 8.883900 39 H 8.584754 7.244501 6.919460 7.065960 7.216374 40 H 6.835262 5.128258 4.622230 4.608491 4.788862 41 H 3.891026 3.804669 2.724043 3.871315 3.833889 42 H 5.365191 6.107085 5.433258 6.185850 6.097872 43 H 4.904064 5.065641 4.698152 5.102202 5.376017 44 H 2.740758 1.090564 2.189779 2.811713 4.229967 45 H 3.310524 1.090418 2.180628 2.759271 4.195805 46 H 6.011852 4.217487 2.779039 2.168628 1.091927 47 H 6.795794 4.716811 3.511151 2.172376 1.092462 48 H 5.800213 4.242995 2.824065 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537600 1.474764 4.228482 0.000000 21 C 4.717104 3.035209 2.503634 3.719976 1.400000 22 C 5.973019 4.411914 3.775579 2.453710 2.420792 23 C 6.316866 5.203212 4.267410 1.435756 2.792726 24 C 5.537981 4.938902 3.764605 2.454499 2.420651 25 C 4.155225 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243140 5.750799 10.267270 6.753487 27 C 4.883228 7.243200 6.559687 10.510811 7.371004 28 C 6.139043 8.536735 7.913699 11.847683 8.752716 29 C 6.585593 8.990660 8.553622 12.890562 9.543811 30 C 5.873350 8.211424 7.955669 12.701679 9.082108 31 C 4.526570 6.845386 6.597953 11.457356 7.748654 32 H 6.796875 7.995164 7.091412 8.860810 7.165891 33 H 5.699445 7.612956 7.191138 11.224697 8.043353 34 H 2.465330 4.208092 3.188217 7.078562 3.782466 35 H 2.119893 4.265965 4.328695 9.791871 5.699093 36 H 3.490292 1.079728 2.208208 6.610726 2.939272 37 H 4.822892 2.753925 2.728914 4.585233 2.160665 38 H 6.860235 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875423 4.633396 2.675618 3.403750 40 H 3.776942 4.022120 2.685671 4.594856 2.150317 41 H 4.905700 7.147536 6.289740 9.754630 6.914168 42 H 7.651003 10.058591 9.631642 13.909766 10.615942 43 H 6.516165 8.768626 8.653598 13.591666 9.855016 44 H 3.360072 5.098174 4.953648 9.792544 6.061733 45 H 2.574940 3.925602 3.505205 8.033393 4.421392 46 H 2.772041 4.808915 4.204783 8.592085 5.104840 47 H 2.697991 4.502219 4.416589 9.465940 5.610544 48 H 3.440248 5.717161 5.413431 10.251432 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046845 9.005002 7.912174 6.708800 27 C 8.684994 9.588931 9.348335 8.143247 7.066452 28 C 10.068218 10.972509 10.709576 9.484589 8.431894 29 C 10.821549 11.825505 11.689690 10.520367 9.386269 30 C 10.294530 11.398769 11.425349 10.350092 9.126750 31 C 8.937437 10.065874 10.152140 9.127178 7.871695 32 H 7.919857 8.351869 8.078740 7.333172 6.846637 33 H 9.042457 9.998619 10.057702 9.169807 8.123771 34 H 5.100138 5.985510 5.825321 4.715986 3.535711 35 H 6.793244 8.061653 8.386874 7.535406 6.162837 36 H 2.942325 4.261377 5.271728 5.279893 4.280024 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083987 2.147859 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246939 9.035976 8.663390 7.405606 6.430582 42 H 11.899701 12.892595 12.728957 11.540096 10.427794 43 H 11.020180 12.176581 12.286729 11.258011 10.001993 44 H 6.998816 8.151621 8.473083 7.720533 6.495918 45 H 5.339600 6.428707 6.726420 6.025638 4.851433 46 H 6.463734 7.450392 7.320608 6.160150 4.928925 47 H 6.816348 7.972979 8.115179 7.141699 5.825878 48 H 7.845055 8.947102 8.939455 7.825694 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574494 5.511325 6.296751 7.067134 7.117547 33 H 3.037143 3.513543 3.888560 3.882813 3.446257 34 H 3.197241 3.608348 4.992935 5.876643 5.635546 35 H 2.756840 4.038620 4.997269 5.053577 4.097525 36 H 7.296591 8.318244 9.606651 10.029992 9.206149 37 H 8.305457 9.122022 10.490557 11.129257 10.477965 38 H 10.017959 10.604744 11.989081 12.811828 12.339383 39 H 8.140776 8.187760 9.476517 10.605312 10.576456 40 H 5.904444 6.147488 7.491422 8.494935 8.326468 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920863 4.979270 4.051857 45 H 3.461145 4.469736 5.690345 6.120153 5.428715 46 H 3.332321 3.678971 4.773055 5.479247 5.251494 47 H 4.011556 4.744171 5.669400 5.993668 5.430001 48 H 2.669586 3.206079 3.958822 4.274828 3.880796 31 32 33 34 35 31 C 0.000000 32 H 6.419468 0.000000 33 H 2.988451 4.161548 0.000000 34 H 4.435701 4.992937 4.912375 0.000000 35 H 2.821875 7.126038 4.730016 3.499227 0.000000 36 H 7.842621 8.806702 8.543761 5.247742 5.211172 37 H 9.099077 8.376344 9.216743 5.630114 6.805308 38 H 10.992045 9.096567 10.832001 7.005985 8.928825 39 H 9.429570 7.383554 9.447018 5.001413 8.073494 40 H 7.129126 6.497521 7.548183 2.760969 5.623673 41 H 3.366816 5.165723 4.088578 3.167176 4.521378 42 H 3.386801 7.828429 4.644963 6.929806 6.061190 43 H 2.135332 7.911400 3.972715 6.557250 4.570007 44 H 2.816147 5.159377 2.707790 3.629714 2.568559 45 H 4.111730 4.597302 3.801687 2.534808 3.068137 46 H 4.260619 7.379392 6.166111 2.657944 3.061181 47 H 4.436040 8.580406 6.759999 3.902091 2.514660 48 H 3.080700 7.836372 5.637037 3.751643 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727215 2.458532 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745896 4.297045 4.956070 2.473173 0.000000 41 H 8.223261 8.795575 10.074080 7.347577 5.466937 42 H 11.094000 12.212359 13.883357 11.584459 9.516836 43 H 9.714085 11.119706 13.085302 11.536951 9.243447 44 H 5.988546 7.000874 8.948046 8.245538 6.077307 45 H 4.831429 5.443102 7.240874 6.601218 4.560225 46 H 5.819984 6.901553 8.477858 6.381177 4.040665 47 H 5.394370 7.007785 8.907631 7.552414 5.154209 48 H 6.715044 8.126550 9.938008 8.087106 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468565 5.976008 4.531986 0.000000 45 H 4.538887 7.175206 6.084289 1.772636 0.000000 46 H 3.518177 6.439736 6.086286 4.761946 4.406864 47 H 4.912605 6.913845 6.011018 4.912792 4.850450 48 H 3.563291 5.176646 4.579737 4.426499 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5505182006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080649980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000005 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3663 3661. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000001190 0.000000684 2 9 0.000000310 0.000001534 0.000001031 3 9 -0.000000958 0.000000212 -0.000000295 4 8 -0.000000265 -0.000000111 -0.000000186 5 7 0.000001070 -0.000000297 0.000000382 6 7 0.000001039 -0.000000778 0.000000137 7 7 0.000001552 -0.000000821 0.000000207 8 7 -0.000000202 0.000000061 0.000000061 9 7 -0.000000195 -0.000002793 -0.000001724 10 6 0.000001318 -0.000001183 -0.000000084 11 6 0.000001275 -0.000000263 0.000000414 12 6 0.000000750 0.000000271 0.000000469 13 6 -0.000000029 0.000000368 0.000000224 14 6 -0.000000341 0.000000946 0.000000315 15 6 -0.000001076 0.000001134 0.000000111 16 6 -0.000000287 0.000000768 0.000000245 17 6 0.000000117 0.000000585 0.000000384 18 6 -0.000000070 0.000000050 0.000000009 19 6 -0.000000253 -0.000002259 -0.000001397 20 6 -0.000000116 -0.000000532 -0.000000384 21 6 0.000000191 -0.000000757 -0.000000326 22 6 0.000000232 -0.000001289 -0.000000670 23 6 -0.000000127 -0.000001701 -0.000001040 24 6 -0.000000508 -0.000001524 -0.000001074 25 6 -0.000000441 -0.000000943 -0.000000737 26 6 -0.000000190 0.000000636 0.000000322 27 6 -0.000000494 0.000000317 -0.000000063 28 6 -0.000000593 0.000000563 -0.000000019 29 6 -0.000000411 0.000001094 0.000000461 30 6 -0.000000061 0.000001415 0.000000723 31 6 0.000000027 0.000001210 0.000000671 32 1 0.000001516 -0.000001672 -0.000000222 33 1 0.000001202 0.000000193 0.000000638 34 1 -0.000000302 -0.000000210 -0.000000275 35 1 -0.000000164 0.000001339 0.000000724 36 1 0.000000210 0.000000619 0.000000425 37 1 0.000000504 -0.000000460 -0.000000009 38 1 0.000000428 -0.000001452 -0.000000609 39 1 -0.000000747 -0.000001840 -0.000001416 40 1 -0.000000710 -0.000000842 -0.000000795 41 1 -0.000000657 -0.000000105 -0.000000357 42 1 -0.000000506 0.000001223 0.000000473 43 1 0.000000073 0.000001823 0.000001074 44 1 0.000000915 0.000000672 0.000000812 45 1 0.000000814 0.000000076 0.000000464 46 1 -0.000001326 0.000000720 -0.000000194 47 1 -0.000001334 0.000001477 0.000000214 48 1 -0.000001199 0.000001337 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002793 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 0.000000242 RMS 0.000000047 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= -4.68D-11 DEPred=-5.92D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00002 0.00063 0.00178 0.00359 0.00421 Eigenvalues --- 0.00625 0.00845 0.00885 0.01155 0.01260 Eigenvalues --- 0.01577 0.01624 0.01704 0.01742 0.01807 Eigenvalues --- 0.01831 0.01969 0.01988 0.02057 0.02130 Eigenvalues --- 0.02180 0.02201 0.02251 0.02263 0.02274 Eigenvalues --- 0.02397 0.02463 0.02565 0.02669 0.02834 Eigenvalues --- 0.02962 0.03351 0.03770 0.04364 0.04473 Eigenvalues --- 0.04696 0.04848 0.05129 0.05277 0.05395 Eigenvalues --- 0.05504 0.05677 0.05848 0.06366 0.07126 Eigenvalues --- 0.07423 0.07897 0.08179 0.08490 0.10455 Eigenvalues --- 0.11006 0.11983 0.13140 0.13372 0.13760 Eigenvalues --- 0.14106 0.14250 0.14497 0.14598 0.15152 Eigenvalues --- 0.15380 0.15615 0.15713 0.15933 0.16200 Eigenvalues --- 0.16751 0.17460 0.18293 0.19488 0.19629 Eigenvalues --- 0.20377 0.20890 0.21194 0.21264 0.21961 Eigenvalues --- 0.22155 0.22437 0.22931 0.23314 0.23743 Eigenvalues --- 0.23834 0.24454 0.24673 0.25444 0.25807 Eigenvalues --- 0.27158 0.27887 0.28682 0.30127 0.30362 Eigenvalues --- 0.30787 0.31259 0.32006 0.33248 0.33572 Eigenvalues --- 0.33942 0.34087 0.34385 0.34642 0.34914 Eigenvalues --- 0.35118 0.35342 0.35488 0.35554 0.35640 Eigenvalues --- 0.35852 0.36058 0.36360 0.36637 0.36856 Eigenvalues --- 0.37097 0.37902 0.38136 0.39038 0.39223 Eigenvalues --- 0.40240 0.41595 0.42413 0.43365 0.44222 Eigenvalues --- 0.44556 0.45230 0.46154 0.46895 0.47858 Eigenvalues --- 0.47903 0.48212 0.49734 0.49946 0.50504 Eigenvalues --- 0.51202 0.52247 0.53627 0.54945 0.58590 Eigenvalues --- 0.62214 0.63328 1.25747 Eigenvalue 1 is 1.77D-05 Eigenvector: D65 D63 D67 D16 D15 1 -0.29659 -0.28721 -0.28128 0.25472 0.24535 D66 D64 D14 D68 D12 1 -0.23323 -0.22385 0.22371 -0.21792 0.13950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-2.07254188D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.13191 0.02301 0.25287 0.77925 0.07678 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91509 0.00000 0.00000 -0.00001 -0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.653885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925976 6.672886 2 9 0 -2.016731 10.808383 2.836413 3 9 0 2.401828 9.484238 -0.008831 4 8 0 1.073552 8.395194 4.459987 5 7 0 1.118796 11.162732 5.088452 6 7 0 2.141108 10.899726 5.933440 7 7 0 2.716632 12.529621 4.474714 8 7 0 -0.509360 7.358216 6.484856 9 7 0 3.786674 4.284825 11.984548 10 6 0 3.070447 11.743905 5.526185 11 6 0 1.482727 12.129586 4.227274 12 6 0 -0.105879 10.394603 5.141451 13 6 0 -0.065421 9.168567 4.188090 14 6 0 -1.363905 8.315548 4.368356 15 6 0 -1.368315 7.099395 3.430996 16 6 0 -1.496641 7.856820 5.797017 17 6 0 -2.208040 7.236952 8.038230 18 6 0 -0.889383 7.009078 7.764265 19 6 0 2.996922 4.748035 11.272874 20 6 0 0.111150 6.432789 8.681737 21 6 0 -0.107151 6.404038 10.064314 22 6 0 0.833377 5.849607 10.917474 23 6 0 2.017882 5.320599 10.392506 24 6 0 2.251807 5.352533 9.013681 25 6 0 1.302035 5.905766 8.169080 26 6 0 0.056820 9.654379 2.746425 27 6 0 1.182311 9.332426 1.990222 28 6 0 1.304644 9.809476 0.695277 29 6 0 0.340829 10.608755 0.103111 30 6 0 -0.787649 10.936443 0.846312 31 6 0 -0.908125 10.458267 2.139704 32 1 0 4.035951 11.799286 6.008502 33 1 0 0.825761 12.505524 3.456170 34 1 0 0.919317 7.960278 5.317119 35 1 0 -2.220486 8.950656 4.131627 36 1 0 -2.756231 7.023444 8.943609 37 1 0 -1.010054 6.833101 10.484822 38 1 0 0.659236 5.832686 11.987165 39 1 0 3.171022 4.943638 8.610100 40 1 0 1.477356 5.927355 7.100004 41 1 0 1.958701 8.715589 2.422259 42 1 0 0.471852 10.964770 -0.911448 43 1 0 -1.573586 11.558398 0.434853 44 1 0 -0.944851 11.045785 4.893631 45 1 0 -0.215961 10.058810 6.173021 46 1 0 -0.485708 6.482554 3.612155 47 1 0 -2.261910 6.493573 3.598150 48 1 0 -1.360955 7.421080 2.387178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896679 0.000000 3 F 8.727214 5.419634 0.000000 4 O 4.652290 4.243740 4.787554 0.000000 5 N 5.466594 3.876696 5.517772 2.838359 0.000000 6 N 5.977980 5.185320 6.114096 3.095710 1.352146 7 N 7.655794 5.296359 5.429147 4.448979 2.190465 8 N 2.553428 5.242800 7.427176 2.771466 4.367513 9 N 9.349804 12.646133 13.145069 8.993062 10.098481 10 C 7.255467 5.830048 6.015775 4.042058 2.082863 11 C 6.608505 3.990775 5.078110 3.763943 1.344946 12 C 4.094837 3.022544 5.800239 2.419316 1.446602 13 C 4.035056 2.885072 4.878638 1.403315 2.487913 14 C 2.848248 2.997876 5.891210 2.440479 3.845620 15 C 3.718689 3.811898 5.633282 2.949683 5.044164 16 C 1.734156 4.212766 7.180141 2.946758 4.274533 17 C 1.718467 6.312734 9.542346 4.991411 5.931338 18 C 2.540035 6.323714 8.796563 4.085668 5.333441 19 C 8.192890 11.534228 12.250006 7.963451 9.106194 20 C 3.986617 7.605361 9.491287 4.753990 6.024899 21 C 4.705212 8.676826 10.828244 6.063600 6.993377 22 C 6.079430 9.900309 11.621305 6.945274 7.892291 23 C 6.761658 10.172926 11.210313 6.748309 7.941779 24 C 6.292604 9.281452 9.924677 5.601981 7.102784 25 C 4.975588 7.967886 8.994068 4.472899 6.095863 26 C 5.262916 2.374750 3.622077 2.357030 2.981277 27 C 6.428706 3.623308 2.346589 2.643855 3.599039 28 C 7.598580 4.076005 1.343637 4.028231 4.600633 29 C 7.839985 3.615091 2.350486 4.941570 5.075997 30 C 6.918812 2.342551 3.607344 4.793815 4.656338 31 C 5.594975 1.355357 4.064569 3.683345 3.646888 32 H 8.051869 6.904998 6.651173 4.770906 3.124338 33 H 6.774433 3.368108 4.859875 4.238379 2.133847 34 H 4.139537 4.783930 5.734635 0.973455 3.216799 35 H 2.846545 2.273818 6.228474 3.356641 4.118203 36 H 2.454837 7.222913 10.621077 6.054073 6.856514 37 H 4.433100 8.678388 11.348402 6.563549 7.238682 38 H 6.778876 10.754284 12.659952 7.962193 8.729996 39 H 7.115262 9.728488 9.772138 5.791032 7.435776 40 H 4.914252 7.362832 8.002600 3.636341 5.619972 41 H 6.572544 4.511693 2.587930 2.244656 3.715176 42 H 8.874287 4.501552 2.594513 5.984738 6.037924 43 H 7.356544 2.554680 4.505875 5.763237 5.390867 44 H 4.133857 2.331831 6.137819 3.359707 2.076119 45 H 3.536082 3.864918 6.737823 2.713844 2.043651 46 H 4.210916 4.653881 5.519014 2.609273 5.163134 47 H 3.469647 4.388387 6.610964 3.935001 5.954093 48 H 4.613211 3.479321 4.914877 3.342493 5.238893 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457727 6.418030 0.000000 9 N 9.114862 11.203537 7.625500 0.000000 10 C 1.319912 1.359457 5.741806 9.892487 0.000000 11 C 2.203866 1.320521 5.641902 11.270481 2.087289 12 C 2.435435 3.601306 3.344724 9.965406 3.472417 13 C 3.303320 4.372487 2.957970 9.973682 4.272766 14 C 4.627372 5.866898 2.475137 10.039002 5.723432 15 C 5.746372 6.874845 3.182900 10.375884 6.757507 16 C 4.744587 6.429247 1.302479 8.885837 6.003422 17 C 6.063096 8.059986 2.305036 7.760481 7.381424 18 C 5.260507 7.368913 1.379567 6.862787 6.565656 19 C 8.190560 10.336664 6.483223 1.159634 9.053841 20 C 5.623824 7.852320 2.463278 5.388115 6.850030 21 C 6.506151 8.760145 3.726225 4.831173 7.694539 22 C 7.214877 9.469867 4.871032 3.508440 8.295374 23 C 7.143186 9.352994 5.080213 2.595390 8.126982 24 C 6.345982 8.504638 4.247559 3.510252 7.326830 25 C 5.535501 7.715237 2.868340 4.833081 6.648011 26 C 4.006521 4.281191 4.423663 11.317546 4.601645 27 C 4.350251 4.329999 5.192397 11.495543 4.677961 28 C 5.415410 4.865906 6.543585 12.811318 5.495247 29 C 6.108879 5.333393 7.212177 13.893685 6.176497 30 C 5.870080 5.289943 6.683885 13.756044 6.118669 31 C 4.887242 4.783476 5.352538 12.532895 5.380535 32 H 2.098874 2.150930 6.372587 9.604290 1.080692 33 H 3.231964 2.147884 6.119662 12.209837 3.147005 34 H 3.242372 4.981855 1.940929 8.135434 4.357397 35 H 5.105771 6.107522 3.316851 10.932717 6.143371 36 H 6.933297 8.957747 3.347532 7.717314 8.240857 37 H 6.868940 9.080744 4.065239 5.634846 8.084217 38 H 8.032337 10.272231 5.828230 3.489520 9.082991 39 H 6.610614 8.651879 4.887950 3.492844 7.467548 40 H 5.150331 7.212341 2.524443 5.647090 6.232744 41 H 4.139096 4.397029 4.943529 10.696285 4.476721 42 H 7.045789 6.041402 8.287057 14.896860 6.985905 43 H 6.668377 5.972413 7.441548 14.663993 6.893701 44 H 3.259705 3.972872 4.039779 10.880212 4.124332 45 H 2.514023 4.193954 2.734325 9.117775 3.749456 46 H 5.639143 6.896811 3.003291 9.652990 6.632614 47 H 6.652393 7.873253 3.485988 10.573344 7.727700 48 H 6.077943 6.861611 4.185705 11.333300 6.941002 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341546 1.553608 0.000000 14 C 4.761313 2.550054 1.564033 0.000000 15 C 5.836551 3.921454 2.559727 1.535478 0.000000 16 C 5.440336 2.967209 2.521452 1.506360 2.487612 17 C 7.216856 4.772962 4.810980 3.917130 4.685154 18 C 6.660091 4.353712 4.258091 3.669364 4.360591 19 C 10.316034 8.894124 8.894561 8.911584 9.277890 20 C 7.360500 5.317584 5.263889 4.932122 5.495768 21 C 8.329505 6.337128 6.494180 6.138179 6.787854 22 C 9.198835 7.409563 7.556980 7.334839 7.902960 23 C 9.201021 7.604568 7.592219 7.529713 7.943114 24 C 8.332444 6.780510 6.574039 6.590286 6.879184 25 C 7.369290 5.594499 5.325795 5.230659 5.568210 26 C 3.217573 2.512082 1.526222 2.538029 3.004595 27 C 3.594268 3.566216 2.532648 3.629432 3.683470 28 C 4.229613 4.701108 3.806256 4.779591 4.687580 29 C 4.541540 5.062636 4.350429 5.133930 5.129484 30 C 4.243713 4.382536 3.848958 4.427861 4.662693 31 C 3.587120 3.107755 2.563076 3.125039 3.627841 32 H 3.130627 4.458662 5.201522 6.632115 7.611741 33 H 1.080525 2.857291 3.530607 4.814833 5.834452 34 H 4.346070 2.647230 1.924676 2.497893 3.087368 35 H 4.881448 2.752506 2.166790 1.092306 2.155052 36 H 8.141577 5.731098 5.870007 4.953892 5.685155 37 H 8.568758 6.484862 6.782003 6.303492 7.067937 38 H 10.027213 8.261979 8.513449 8.264621 8.883893 39 H 8.584716 7.244489 6.919448 7.065956 7.216369 40 H 6.835224 5.128242 4.622214 4.608485 4.788856 41 H 3.891017 3.804680 2.724045 3.871310 3.833885 42 H 5.365178 6.107083 5.433258 6.185848 6.097882 43 H 4.904056 5.065634 4.698153 5.102204 5.376032 44 H 2.740765 1.090563 2.189779 2.811710 4.229967 45 H 3.310527 1.090418 2.180630 2.759267 4.195803 46 H 6.011829 4.217482 2.779031 2.168626 1.091927 47 H 6.795789 4.716809 3.511152 2.172378 1.092462 48 H 5.800216 4.243003 2.824076 2.173741 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735739 6.614322 5.703159 0.000000 20 C 3.596452 2.537602 1.474765 4.228483 0.000000 21 C 4.717105 3.035209 2.503634 3.719977 1.400000 22 C 5.973020 4.411915 3.775580 2.453710 2.420792 23 C 6.316867 5.203214 4.267411 1.435757 2.792727 24 C 5.537981 4.938904 3.764605 2.454500 2.420651 25 C 4.155223 3.756301 2.486661 3.721091 1.399563 26 C 3.866597 6.243136 5.750795 10.267266 6.753483 27 C 4.883224 7.243196 6.559682 10.510808 7.371001 28 C 6.139040 8.536731 7.913696 11.847681 8.752713 29 C 6.585591 8.990656 8.553618 12.890558 9.543808 30 C 5.873349 8.211420 7.955666 12.701676 9.082105 31 C 4.526567 6.845382 6.597950 11.457353 7.748651 32 H 6.796862 7.995130 7.091383 8.860775 7.165859 33 H 5.699435 7.612954 7.191127 11.224680 8.043341 34 H 2.465332 4.208088 3.188213 7.078557 3.782461 35 H 2.119894 4.265967 4.328697 9.791873 5.699095 36 H 3.490290 1.079727 2.208207 6.610728 2.939272 37 H 4.822892 2.753921 2.728912 4.585235 2.160663 38 H 6.860238 5.078122 4.649194 2.674220 3.403877 39 H 6.179574 5.875426 4.633397 2.675619 3.403750 40 H 3.776939 4.022121 2.685670 4.594858 2.150317 41 H 4.905697 7.147533 6.289737 9.754628 6.914166 42 H 7.651002 10.058588 9.631639 13.909762 10.615939 43 H 6.516165 8.768624 8.653596 13.591662 9.855014 44 H 3.360071 5.098172 4.953647 9.792547 6.061734 45 H 2.574934 3.925591 3.505199 8.033396 4.421390 46 H 2.772041 4.808917 4.204783 8.592083 5.104839 47 H 2.697980 4.502202 4.416571 9.465919 5.610523 48 H 3.440244 5.717153 5.413427 10.251432 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788631 2.408003 1.386176 0.000000 26 C 8.008940 9.046844 9.004997 7.912165 6.708790 27 C 8.684994 9.588931 9.348331 8.143239 7.066443 28 C 10.068219 10.972509 10.709574 9.484582 8.431886 29 C 10.821548 11.825504 11.689686 10.520360 9.386261 30 C 10.294529 11.398769 11.425345 10.350085 9.126742 31 C 8.937437 10.065874 10.152137 9.127170 7.871687 32 H 7.919824 8.351836 8.078705 7.333136 6.846603 33 H 9.042457 9.998617 10.057686 9.169777 8.123741 34 H 5.100136 5.985507 5.825315 4.715976 3.535700 35 H 6.793248 8.061656 8.386875 7.535405 6.162835 36 H 2.942323 4.261375 5.271729 5.279895 4.280025 37 H 1.084507 2.133703 3.385939 3.872476 3.401230 38 H 2.147359 1.083905 2.156639 3.407116 3.872506 39 H 3.872199 3.407248 2.156108 1.083988 2.147860 40 H 3.394853 3.872187 3.391296 2.142978 1.083572 41 H 8.246940 9.035977 8.663388 7.405599 6.430573 42 H 11.899701 12.892595 12.728954 11.540088 10.427787 43 H 11.020180 12.176580 12.286725 11.258005 10.001986 44 H 6.998823 8.151628 8.473085 7.720528 6.495911 45 H 5.339603 6.428711 6.726421 6.025634 4.851427 46 H 6.463732 7.450389 7.320605 6.160148 4.928923 47 H 6.816325 7.972955 8.115156 7.141680 5.825859 48 H 7.845050 8.947098 8.939454 7.825693 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385081 0.000000 30 C 2.442794 2.786062 2.381293 1.390392 0.000000 31 C 1.394799 2.379031 2.720964 2.393793 1.384207 32 H 5.574519 5.511373 6.296804 7.067173 7.117571 33 H 3.037109 3.513500 3.888513 3.882769 3.446225 34 H 3.197241 3.608351 4.992938 5.876646 5.635548 35 H 2.756834 4.038612 4.997261 5.053570 4.097520 36 H 7.296586 8.318239 9.606647 10.029988 9.206145 37 H 8.305457 9.122024 10.490559 11.129258 10.477965 38 H 10.017961 10.604747 11.989085 12.811830 12.339385 39 H 8.140763 8.187747 9.476506 10.605301 10.576445 40 H 5.904430 6.147473 7.491410 8.494923 8.326456 41 H 2.145592 1.081631 2.146357 3.402946 3.867589 42 H 3.907609 3.404261 2.147048 1.083164 2.162606 43 H 3.409820 3.868991 3.377981 2.162605 1.083431 44 H 2.747699 3.986252 4.920861 4.979263 4.051847 45 H 3.461147 4.469744 5.690351 6.120153 5.428711 46 H 3.332312 3.678957 4.773044 5.479242 5.251493 47 H 4.011563 4.744173 5.669409 5.993686 5.430023 48 H 2.669601 3.206091 3.958836 4.274845 3.880815 31 32 33 34 35 31 C 0.000000 32 H 6.419487 0.000000 33 H 2.988428 4.161549 0.000000 34 H 4.435703 4.992935 4.912346 0.000000 35 H 2.821868 7.126033 4.730005 3.499229 0.000000 36 H 7.842616 8.806660 8.543761 5.247737 5.211175 37 H 9.099077 8.376312 9.216753 5.630112 6.805312 38 H 10.992047 9.096534 10.832007 7.005984 8.928830 39 H 9.429559 7.383516 9.446976 5.001401 8.073491 40 H 7.129113 6.497488 7.548139 2.760953 5.623668 41 H 3.366817 5.165780 4.088537 3.167180 4.521372 42 H 3.386800 7.828469 4.644918 6.929809 6.061184 43 H 2.135332 7.911415 3.972690 6.557252 4.570004 44 H 2.816139 5.159369 2.707803 3.629714 2.568553 45 H 4.111728 4.597290 3.801693 2.534811 3.068129 46 H 4.260615 7.379398 6.166073 2.657944 3.061181 47 H 4.436056 8.580410 6.759987 3.902087 2.514671 48 H 3.080714 7.836406 5.637024 3.751657 2.474166 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.727213 2.458535 0.000000 39 H 6.290401 4.956415 4.301633 0.000000 40 H 4.745898 4.297043 4.956070 2.473175 0.000000 41 H 8.223257 8.795578 10.074084 7.347565 5.466922 42 H 11.093995 12.212359 13.883358 11.584448 9.516825 43 H 9.714082 11.119706 13.085304 11.536941 9.243437 44 H 5.988543 7.000884 8.948057 8.245529 6.077294 45 H 4.831416 5.443106 7.240881 6.601211 4.560213 46 H 5.819986 6.901549 8.477855 6.381175 4.040663 47 H 5.394354 7.007758 8.907606 7.552397 5.154193 48 H 6.715035 8.126542 9.938004 8.087106 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519670 0.000000 44 H 4.468570 5.975999 4.531973 0.000000 45 H 4.538901 7.175205 6.084282 1.772636 0.000000 46 H 3.518158 6.439734 6.086289 4.761941 4.406860 47 H 4.912600 6.913865 6.011047 4.912795 4.850442 48 H 3.563299 5.176664 4.579758 4.426504 4.754076 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5513097618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5088565250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000015 -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= 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 1.85D-15 for 3297 3030. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2933 915. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000202 0.000000729 0.000001722 2 9 0.000000783 0.000001599 0.000000791 3 9 -0.000000602 0.000000182 -0.000000489 4 8 -0.000000166 -0.000001215 0.000000023 5 7 -0.000000556 -0.000000025 -0.000001201 6 7 0.000002389 0.000000332 -0.000000650 7 7 0.000001715 -0.000000536 -0.000001065 8 7 -0.000000175 0.000000962 -0.000000442 9 7 0.000000075 -0.000002833 -0.000001650 10 6 0.000001695 -0.000002053 0.000001761 11 6 0.000001054 -0.000000844 0.000002472 12 6 0.000001376 -0.000000747 0.000000058 13 6 -0.000000124 0.000002157 0.000000497 14 6 -0.000001066 -0.000000236 0.000000714 15 6 -0.000000612 0.000001503 -0.000000101 16 6 0.000000488 0.000000752 0.000000331 17 6 0.000000191 0.000001002 0.000000158 18 6 -0.000000834 -0.000000727 0.000000115 19 6 -0.000001170 -0.000001960 -0.000001912 20 6 -0.000000566 0.000000003 -0.000000661 21 6 0.000000257 -0.000001082 -0.000000299 22 6 0.000000594 -0.000001330 -0.000000688 23 6 0.000000160 -0.000001591 -0.000001230 24 6 -0.000000955 -0.000001487 -0.000001133 25 6 0.000000670 -0.000001443 -0.000000333 26 6 -0.000001310 0.000001016 -0.000000128 27 6 -0.000000314 0.000000552 -0.000000276 28 6 -0.000000447 0.000000168 0.000000638 29 6 -0.000001178 0.000001546 0.000000569 30 6 0.000000117 0.000001292 0.000000608 31 6 0.000000492 0.000000832 0.000001411 32 1 0.000001693 -0.000001630 -0.000000539 33 1 0.000001264 0.000000397 0.000000908 34 1 -0.000000337 0.000000000 -0.000000750 35 1 -0.000000012 0.000000851 0.000000893 36 1 -0.000000079 0.000000587 0.000000556 37 1 0.000000496 -0.000000351 0.000000364 38 1 0.000000276 -0.000001349 -0.000000681 39 1 -0.000000971 -0.000001815 -0.000001381 40 1 -0.000000686 -0.000000917 -0.000000692 41 1 -0.000000623 -0.000000064 -0.000000290 42 1 -0.000000406 0.000001215 0.000000186 43 1 0.000000117 0.000001572 0.000001085 44 1 0.000000256 0.000001244 0.000000763 45 1 0.000000768 0.000000125 0.000000084 46 1 -0.000001386 0.000000611 -0.000000227 47 1 -0.000001398 0.000001593 0.000000236 48 1 -0.000001157 0.000001414 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001096 RMS 0.000000331 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= 7.37D-11 DEPred=-1.65D-11 R=-4.45D+00 Trust test=-4.45D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00016 0.00204 0.00330 0.00383 0.00569 Eigenvalues --- 0.00820 0.00883 0.00996 0.01041 0.01316 Eigenvalues --- 0.01485 0.01636 0.01723 0.01781 0.01792 Eigenvalues --- 0.01869 0.01972 0.02004 0.02038 0.02083 Eigenvalues --- 0.02172 0.02212 0.02229 0.02255 0.02278 Eigenvalues --- 0.02354 0.02493 0.02562 0.02642 0.02780 Eigenvalues --- 0.02935 0.03128 0.03438 0.04314 0.04607 Eigenvalues --- 0.04720 0.04891 0.05045 0.05220 0.05345 Eigenvalues --- 0.05476 0.05680 0.05914 0.06115 0.07213 Eigenvalues --- 0.07406 0.08105 0.08204 0.08573 0.10354 Eigenvalues --- 0.11232 0.12466 0.12928 0.13543 0.13835 Eigenvalues --- 0.13873 0.14270 0.14394 0.14781 0.15132 Eigenvalues --- 0.15399 0.15607 0.15715 0.15954 0.16341 Eigenvalues --- 0.16830 0.17950 0.18473 0.18674 0.19616 Eigenvalues --- 0.20271 0.20827 0.21246 0.21683 0.22059 Eigenvalues --- 0.22097 0.22342 0.22479 0.22971 0.23605 Eigenvalues --- 0.23915 0.24312 0.24567 0.25324 0.27060 Eigenvalues --- 0.27199 0.27466 0.28654 0.29238 0.29470 Eigenvalues --- 0.30013 0.30366 0.31263 0.33369 0.33924 Eigenvalues --- 0.33960 0.34275 0.34471 0.34517 0.34813 Eigenvalues --- 0.35170 0.35249 0.35423 0.35534 0.35683 Eigenvalues --- 0.35868 0.35962 0.36058 0.36295 0.36666 Eigenvalues --- 0.37008 0.37499 0.37893 0.38098 0.39159 Eigenvalues --- 0.40626 0.41290 0.42377 0.42988 0.44062 Eigenvalues --- 0.44808 0.45388 0.45851 0.46877 0.47332 Eigenvalues --- 0.47822 0.48268 0.48911 0.49768 0.50236 Eigenvalues --- 0.50448 0.51570 0.52367 0.54021 0.58225 Eigenvalues --- 0.61299 0.64928 1.25105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-5.81096279D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08162 0.42494 0.05745 0.28206 0.15392 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 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 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.419282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991755 7.925973 6.672890 2 9 0 -2.016733 10.808379 2.836409 3 9 0 2.401843 9.484254 -0.008818 4 8 0 1.073548 8.395190 4.459986 5 7 0 1.118793 11.162737 5.088449 6 7 0 2.141120 10.899719 5.933417 7 7 0 2.716622 12.529634 4.474706 8 7 0 -0.509360 7.358214 6.484859 9 7 0 3.786677 4.284821 11.984542 10 6 0 3.070454 11.743902 5.526161 11 6 0 1.482711 12.129606 4.227284 12 6 0 -0.105880 10.394604 5.141452 13 6 0 -0.065423 9.168570 4.188091 14 6 0 -1.363906 8.315544 4.368358 15 6 0 -1.368309 7.099395 3.430992 16 6 0 -1.496641 7.856816 5.797019 17 6 0 -2.208041 7.236950 8.038233 18 6 0 -0.889385 7.009074 7.764268 19 6 0 2.996920 4.748032 11.272874 20 6 0 0.111148 6.432786 8.681740 21 6 0 -0.107148 6.404046 10.064318 22 6 0 0.833382 5.849617 10.917478 23 6 0 2.017880 5.320597 10.392508 24 6 0 2.251798 5.352518 9.013682 25 6 0 1.302027 5.905751 8.169082 26 6 0 0.056819 9.654382 2.746427 27 6 0 1.182318 9.332436 1.990230 28 6 0 1.304653 9.809484 0.695285 29 6 0 0.340833 10.608754 0.103112 30 6 0 -0.787649 10.936435 0.846309 31 6 0 -0.908126 10.458264 2.139703 32 1 0 4.035967 11.799274 6.008461 33 1 0 0.825733 12.505560 3.456198 34 1 0 0.919313 7.960276 5.317118 35 1 0 -2.220490 8.950646 4.131630 36 1 0 -2.756234 7.023442 8.943612 37 1 0 -1.010045 6.833118 10.484830 38 1 0 0.659243 5.832704 11.987170 39 1 0 3.171008 4.943612 8.610100 40 1 0 1.477344 5.927329 7.100005 41 1 0 1.958711 8.715605 2.422272 42 1 0 0.471857 10.964765 -0.911449 43 1 0 -1.573591 11.558381 0.434845 44 1 0 -0.944855 11.045786 4.893635 45 1 0 -0.215960 10.058811 6.173022 46 1 0 -0.485711 6.482545 3.612162 47 1 0 -2.261913 6.493581 3.598129 48 1 0 -1.360929 7.421086 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896685 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652290 4.243739 4.787550 0.000000 5 N 5.466599 3.876696 5.517758 2.838367 0.000000 6 N 5.977992 5.185320 6.114055 3.095702 1.352148 7 N 7.655800 5.296355 5.429126 4.448992 2.190467 8 N 2.553428 5.242805 7.427179 2.771466 4.367521 9 N 9.349801 12.646135 13.145058 8.993061 10.098487 10 C 7.255477 5.830046 6.015733 4.042058 2.082865 11 C 6.608507 3.990775 5.078115 3.763964 1.344945 12 C 4.094841 3.022547 5.800232 2.419318 1.446603 13 C 4.035058 2.885071 4.878638 1.403317 2.487913 14 C 2.848250 2.997879 5.891215 2.440476 3.845625 15 C 3.718698 3.811896 5.633284 2.949674 5.044163 16 C 1.734157 4.212770 7.180144 2.946757 4.274538 17 C 1.718465 6.312740 9.542350 4.991413 5.931345 18 C 2.540034 6.323720 8.796566 4.085670 5.333451 19 C 8.192887 11.534231 12.250000 7.963452 9.106203 20 C 3.986614 7.605366 9.491287 4.753993 6.024909 21 C 4.705211 8.676828 10.828240 6.063599 6.993379 22 C 6.079429 9.900311 11.621300 6.945273 7.892293 23 C 6.761656 10.172929 11.210310 6.748311 7.941789 24 C 6.292602 9.281459 9.924680 5.601988 7.102803 25 C 4.975586 7.967895 8.994072 4.472908 6.095883 26 C 5.262919 2.374748 3.622078 2.357030 2.981273 27 C 6.428711 3.623307 2.346590 2.643852 3.599027 28 C 7.598585 4.076004 1.343637 4.028227 4.600622 29 C 7.839990 3.615090 2.350487 4.941568 5.075992 30 C 6.918816 2.342551 3.607344 4.793814 4.656338 31 C 5.594979 1.355356 4.064570 3.683344 3.646886 32 H 8.051882 6.904995 6.651114 4.770900 3.124341 33 H 6.774433 3.368111 4.859912 4.238413 2.133846 34 H 4.139535 4.783929 5.734631 0.973454 3.216806 35 H 2.846543 2.273826 6.228484 3.356641 4.118210 36 H 2.454835 7.222918 10.621081 6.054075 6.856521 37 H 4.433102 8.678391 11.348398 6.563548 7.238679 38 H 6.778874 10.754284 12.659944 7.962190 8.729994 39 H 7.115259 9.728497 9.772144 5.791042 7.435801 40 H 4.914250 7.362844 8.002611 3.636356 5.620002 41 H 6.572548 4.511692 2.587931 2.244651 3.715160 42 H 8.874292 4.501552 2.594513 5.984736 6.037920 43 H 7.356547 2.554679 4.505875 5.763236 5.390871 44 H 4.133858 2.331837 6.137818 3.359712 2.076119 45 H 3.536086 3.864922 6.737815 2.713845 2.043652 46 H 4.210915 4.653887 5.519032 2.609273 5.163144 47 H 3.469664 4.388372 6.610961 3.934999 5.954094 48 H 4.613226 3.479317 4.914866 3.342470 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457733 6.418041 0.000000 9 N 9.114870 11.203553 7.625496 0.000000 10 C 1.319911 1.359459 5.741813 9.892500 0.000000 11 C 2.203864 1.320521 5.641912 11.270491 2.087289 12 C 2.435438 3.601308 3.344728 9.965407 3.472420 13 C 3.303312 4.372490 2.957974 9.973681 4.272761 14 C 4.627372 5.866904 2.475137 10.038999 5.723433 15 C 5.746362 6.874845 3.182905 10.375882 6.757498 16 C 4.744593 6.429255 1.302479 8.885834 6.003428 17 C 6.063112 8.059996 2.305037 7.760481 7.381438 18 C 5.260522 7.368927 1.379567 6.862786 6.565671 19 C 8.190571 10.336682 6.483220 1.159634 9.053857 20 C 5.623838 7.852336 2.463277 5.388114 6.850045 21 C 6.506161 8.760152 3.726223 4.831174 7.694549 22 C 7.214885 9.469875 4.871030 3.508442 8.295383 23 C 7.143198 9.353012 5.080211 2.595390 8.126998 24 C 6.346000 8.504667 4.247559 3.510248 7.326854 25 C 5.535521 7.715266 2.868341 4.833077 6.648035 26 C 4.006505 4.281188 4.423666 11.317544 4.601631 27 C 4.350218 4.329987 5.192399 11.495537 4.677930 28 C 5.415377 4.865891 6.543587 12.811310 5.495215 29 C 6.108858 5.333384 7.212179 13.893680 6.176476 30 C 5.870069 5.289940 6.683888 13.756041 6.118658 31 C 4.887233 4.783472 5.352542 12.532894 5.380526 32 H 2.098875 2.150930 6.372594 9.604306 1.080692 33 H 3.231963 2.147882 6.119675 12.209848 3.147005 34 H 3.242369 4.981868 1.940929 8.135434 4.357399 35 H 5.105777 6.107530 3.316850 10.932713 6.143377 36 H 6.933316 8.957758 3.347534 7.717317 8.240874 37 H 6.868947 9.080745 4.065240 5.634847 8.084223 38 H 8.032342 10.272234 5.828228 3.489526 9.082997 39 H 6.610636 8.651917 4.887950 3.492838 7.467579 40 H 5.150358 7.212381 2.524446 5.647084 6.232777 41 H 4.139053 4.397013 4.943530 10.696276 4.476681 42 H 7.045768 6.041394 8.287060 14.896854 6.985884 43 H 6.668374 5.972415 7.441549 14.663992 6.893698 44 H 3.259712 3.972873 4.039782 10.880212 4.124337 45 H 2.514033 4.193957 2.734328 9.117776 3.749463 46 H 5.639139 6.896825 3.003289 9.652981 6.632614 47 H 6.652391 7.873254 3.486006 10.573362 7.727697 48 H 6.077916 6.861594 4.185706 11.333290 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761323 2.550058 1.564035 0.000000 15 C 5.836559 3.921454 2.559725 1.535478 0.000000 16 C 5.440344 2.967213 2.521454 1.506361 2.487617 17 C 7.216860 4.772966 4.810983 3.917131 4.685162 18 C 6.660101 4.353718 4.258095 3.669365 4.360597 19 C 10.316046 8.894127 8.894563 8.911582 9.277890 20 C 7.360511 5.317588 5.263892 4.932122 5.495772 21 C 8.329505 6.337127 6.494180 6.138178 6.787860 22 C 9.198836 7.409561 7.556980 7.334838 7.902965 23 C 9.201033 7.604571 7.592222 7.529712 7.943116 24 C 8.332468 6.780520 6.574047 6.590287 6.879184 25 C 7.369315 5.594511 5.325805 5.230661 5.568212 26 C 3.217583 2.512080 1.526222 2.538032 3.004593 27 C 3.594274 3.566210 2.532647 3.629437 3.683471 28 C 4.229620 4.701103 3.806255 4.779595 4.687579 29 C 4.541550 5.062636 4.350429 5.133933 5.129479 30 C 4.243723 4.382539 3.848957 4.427863 4.662685 31 C 3.587127 3.107756 2.563075 3.125042 3.627836 32 H 3.130627 4.458665 5.201514 6.632114 7.611728 33 H 1.080525 2.857292 3.530628 4.814851 5.834473 34 H 4.346087 2.647231 1.924677 2.497889 3.087361 35 H 4.881458 2.752514 2.166793 1.092306 2.155049 36 H 8.141580 5.731103 5.870010 4.953893 5.685164 37 H 8.568751 6.484858 6.782003 6.303494 7.067947 38 H 10.027208 8.261973 8.513446 8.264619 8.883898 39 H 8.584750 7.244503 6.919459 7.065957 7.216367 40 H 6.835261 5.128262 4.622230 4.608489 4.788855 41 H 3.891021 3.804669 2.724043 3.871315 3.833889 42 H 5.365189 6.107083 5.433258 6.185851 6.097876 43 H 4.904067 5.065639 4.698152 5.102204 5.376020 44 H 2.740760 1.090564 2.189780 2.811715 4.229969 45 H 3.310524 1.090418 2.180628 2.759270 4.195805 46 H 6.011852 4.217488 2.779040 2.168627 1.091927 47 H 6.795794 4.716811 3.511152 2.172376 1.092462 48 H 5.800211 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614321 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719977 1.400001 22 C 5.973019 4.411915 3.775579 2.453710 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537980 4.938902 3.764605 2.454498 2.420651 25 C 4.155224 3.756300 2.486662 3.721088 1.399563 26 C 3.866600 6.243139 5.750799 10.267267 6.753486 27 C 4.883228 7.243199 6.559686 10.510805 7.371002 28 C 6.139043 8.536735 7.913698 11.847677 8.752714 29 C 6.585594 8.990660 8.553622 12.890557 9.543810 30 C 5.873351 8.211424 7.955669 12.701676 9.082107 31 C 4.526571 6.845385 6.597954 11.457354 7.748654 32 H 6.796869 7.995149 7.091401 8.860795 7.165879 33 H 5.699446 7.612955 7.191137 11.224693 8.043351 34 H 2.465328 4.208089 3.188215 7.078559 3.782464 35 H 2.119892 4.265965 4.328695 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610728 2.939273 37 H 4.822894 2.753926 2.728915 4.585234 2.160665 38 H 6.860235 5.078122 4.649193 2.674223 3.403876 39 H 6.179573 5.875423 4.633396 2.675617 3.403750 40 H 3.776940 4.022119 2.685670 4.594855 2.150317 41 H 4.905699 7.147535 6.289739 9.754623 6.914166 42 H 7.651004 10.058591 9.631642 13.909761 10.615941 43 H 6.516166 8.768626 8.653599 13.591663 9.855016 44 H 3.360075 5.098173 4.953651 9.792548 6.061736 45 H 2.574938 3.925596 3.505205 8.033397 4.421394 46 H 2.772039 4.808915 4.204780 8.592076 5.104835 47 H 2.697993 4.502224 4.416591 9.465938 5.610545 48 H 3.440248 5.717163 5.413431 10.251425 6.539517 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008939 9.046843 9.004999 7.912171 6.708798 27 C 8.684992 9.588928 9.348331 8.143243 7.066450 28 C 10.068216 10.972505 10.709572 9.484585 8.431891 29 C 10.821547 11.825502 11.689686 10.520364 9.386267 30 C 10.294529 11.398768 11.425347 10.350090 9.126749 31 C 8.937437 10.065873 10.152139 9.127176 7.871694 32 H 7.919840 8.351851 8.078725 7.333163 6.846629 33 H 9.042455 9.998617 10.057699 9.169804 8.123769 34 H 5.100136 5.985507 5.825319 4.715984 3.535710 35 H 6.793245 8.061653 8.386873 7.535405 6.162836 36 H 2.942327 4.261379 5.271730 5.279894 4.280024 37 H 1.084508 2.133701 3.385938 3.872477 3.401231 38 H 2.147358 1.083905 2.156640 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246935 9.035971 8.663385 7.405602 6.430579 42 H 11.899700 12.892593 12.728953 11.540092 10.427792 43 H 11.020181 12.176580 12.286727 11.258010 10.001992 44 H 6.998819 8.151625 8.473087 7.720537 6.495922 45 H 5.339601 6.428709 6.726424 6.025643 4.851438 46 H 6.463729 7.450386 7.320600 6.160141 4.928917 47 H 6.816350 7.972980 8.115177 7.141696 5.825876 48 H 7.845053 8.947099 8.939449 7.825686 6.543548 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384208 32 H 5.574499 5.511332 6.296759 7.067142 7.117554 33 H 3.037140 3.513536 3.888551 3.882807 3.446256 34 H 3.197240 3.608348 4.992935 5.876643 5.635546 35 H 2.756841 4.038621 4.997269 5.053578 4.097527 36 H 7.296590 8.318243 9.606651 10.029992 9.206148 37 H 8.305457 9.122021 10.490556 11.129257 10.477965 38 H 10.017957 10.604741 11.989078 12.811825 12.339382 39 H 8.140773 8.187755 9.476512 10.605308 10.576452 40 H 5.904444 6.147487 7.491421 8.494934 8.326467 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747701 3.986250 4.920861 4.979267 4.051854 45 H 3.461145 4.469737 5.690345 6.120152 5.428713 46 H 3.332324 3.678975 4.773059 5.479252 5.251499 47 H 4.011555 4.744171 5.669401 5.993670 5.430002 48 H 2.669585 3.206077 3.958822 4.274830 3.880799 31 32 33 34 35 31 C 0.000000 32 H 6.419474 0.000000 33 H 2.988452 4.161548 0.000000 34 H 4.435701 4.992934 4.912371 0.000000 35 H 2.821876 7.126039 4.730021 3.499226 0.000000 36 H 7.842620 8.806684 8.543759 5.247739 5.211172 37 H 9.099077 8.376325 9.216742 5.630111 6.805311 38 H 10.992045 9.096548 10.831999 7.005982 8.928826 39 H 9.429568 7.383548 9.447014 5.001412 8.073492 40 H 7.129126 6.497520 7.548182 2.760970 5.623671 41 H 3.366816 5.165729 4.088569 3.167176 4.521379 42 H 3.386801 7.828437 4.644956 6.929806 6.061192 43 H 2.135332 7.911407 3.972717 6.557249 4.570008 44 H 2.816145 5.159376 2.707793 3.629715 2.568561 45 H 4.111729 4.597300 3.801688 2.534811 3.068135 46 H 4.260623 7.379392 6.166111 2.657942 3.061181 47 H 4.436040 8.580406 6.759999 3.902091 2.514658 48 H 3.080702 7.836372 5.637036 3.751639 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290398 4.956415 4.301633 0.000000 40 H 4.745896 4.297045 4.956069 2.473173 0.000000 41 H 8.223259 8.795573 10.074076 7.347572 5.466935 42 H 11.094000 12.212358 13.883354 11.584454 9.516835 43 H 9.714085 11.119707 13.085302 11.536948 9.243447 44 H 5.988545 7.000877 8.948050 8.245542 6.077312 45 H 4.831421 5.443102 7.240875 6.601224 4.560232 46 H 5.819984 6.901550 8.477852 6.381167 4.040656 47 H 5.394376 7.007789 8.907632 7.552409 5.154204 48 H 6.715047 8.126551 9.938005 8.087096 5.700690 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976005 4.531983 0.000000 45 H 4.538889 7.175205 6.084287 1.772636 0.000000 46 H 3.518180 6.439742 6.086291 4.761949 4.406864 47 H 4.912605 6.913846 6.011019 4.912794 4.850449 48 H 3.563288 5.176648 4.579741 4.426500 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729775 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5507828397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083296328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1284 226. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000001126 0.000000551 2 9 0.000000210 0.000001518 0.000001028 3 9 -0.000001036 0.000000249 -0.000000245 4 8 -0.000000581 0.000000148 -0.000000215 5 7 0.000000921 -0.000000525 0.000000551 6 7 0.000000810 -0.000000871 0.000000039 7 7 0.000001373 -0.000000998 0.000000377 8 7 -0.000000409 0.000000195 -0.000000103 9 7 -0.000000243 -0.000002761 -0.000001654 10 6 0.000001589 -0.000000818 -0.000000221 11 6 0.000001569 -0.000000090 0.000000442 12 6 0.000000795 0.000000357 0.000000564 13 6 0.000000077 0.000000165 0.000000132 14 6 -0.000000451 0.000001033 0.000000538 15 6 -0.000001199 0.000001183 0.000000113 16 6 -0.000000119 0.000000779 0.000000386 17 6 0.000000062 0.000000604 0.000000459 18 6 -0.000000017 0.000000028 -0.000000129 19 6 -0.000000290 -0.000002223 -0.000001480 20 6 -0.000000121 -0.000000604 -0.000000236 21 6 0.000000235 -0.000000766 -0.000000386 22 6 0.000000252 -0.000001384 -0.000000655 23 6 -0.000000164 -0.000001713 -0.000000891 24 6 -0.000000461 -0.000001557 -0.000001113 25 6 -0.000000462 -0.000000933 -0.000000866 26 6 -0.000000100 0.000000629 0.000000338 27 6 -0.000000554 0.000000292 -0.000000051 28 6 -0.000000396 0.000000547 -0.000000044 29 6 -0.000000407 0.000001026 0.000000335 30 6 -0.000000115 0.000001477 0.000000739 31 6 0.000000090 0.000001200 0.000000713 32 1 0.000001513 -0.000001740 -0.000000306 33 1 0.000001131 0.000000177 0.000000646 34 1 -0.000000196 -0.000000302 -0.000000199 35 1 -0.000000092 0.000001310 0.000000669 36 1 0.000000205 0.000000615 0.000000466 37 1 0.000000503 -0.000000430 -0.000000012 38 1 0.000000478 -0.000001432 -0.000000619 39 1 -0.000000743 -0.000001846 -0.000001417 40 1 -0.000000685 -0.000000772 -0.000000770 41 1 -0.000000688 -0.000000086 -0.000000373 42 1 -0.000000521 0.000001208 0.000000479 43 1 0.000000064 0.000001859 0.000001072 44 1 0.000001010 0.000000561 0.000000800 45 1 0.000000850 0.000000091 0.000000403 46 1 -0.000001268 0.000000684 -0.000000216 47 1 -0.000001244 0.000001490 0.000000200 48 1 -0.000001229 0.000001302 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002761 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 0.000000282 RMS 0.000000055 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= -2.26D-10 DEPred=-9.42D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00013 0.00108 0.00252 0.00426 0.00445 Eigenvalues --- 0.00563 0.00620 0.00890 0.01187 0.01222 Eigenvalues --- 0.01300 0.01510 0.01569 0.01670 0.01795 Eigenvalues --- 0.01885 0.01947 0.01986 0.01998 0.02078 Eigenvalues --- 0.02146 0.02203 0.02220 0.02242 0.02281 Eigenvalues --- 0.02364 0.02411 0.02567 0.02637 0.02880 Eigenvalues --- 0.02955 0.03136 0.03849 0.04346 0.04487 Eigenvalues --- 0.04579 0.04803 0.04831 0.05111 0.05260 Eigenvalues --- 0.05555 0.05639 0.05937 0.06532 0.07189 Eigenvalues --- 0.07305 0.07872 0.08085 0.08737 0.09965 Eigenvalues --- 0.10336 0.11518 0.12745 0.13239 0.13726 Eigenvalues --- 0.14061 0.14150 0.14606 0.14888 0.15106 Eigenvalues --- 0.15371 0.15642 0.15720 0.15917 0.16020 Eigenvalues --- 0.17090 0.17492 0.17883 0.18612 0.19436 Eigenvalues --- 0.19786 0.20458 0.20980 0.21594 0.21930 Eigenvalues --- 0.22073 0.22446 0.22515 0.22720 0.23032 Eigenvalues --- 0.23782 0.24225 0.24569 0.24862 0.26398 Eigenvalues --- 0.26646 0.27451 0.28379 0.29217 0.29919 Eigenvalues --- 0.30614 0.30985 0.31951 0.32145 0.33650 Eigenvalues --- 0.33872 0.34124 0.34397 0.34609 0.34823 Eigenvalues --- 0.34927 0.35207 0.35328 0.35603 0.35652 Eigenvalues --- 0.35871 0.35918 0.36087 0.36262 0.36622 Eigenvalues --- 0.37319 0.37594 0.37962 0.38534 0.39505 Eigenvalues --- 0.40047 0.41212 0.42352 0.42643 0.43543 Eigenvalues --- 0.45158 0.45710 0.46100 0.46867 0.47462 Eigenvalues --- 0.47824 0.48400 0.49200 0.49784 0.50130 Eigenvalues --- 0.50959 0.52555 0.53275 0.54714 0.58758 Eigenvalues --- 0.59192 0.64643 1.24739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-1.58593227D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35325 0.07843 0.28987 0.13538 0.14306 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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D89 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 -0.00001 -0.00001 0.00713 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14069 0.00000 0.00000 0.00001 0.00001 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00001 0.00000 3.13879 D100 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 -0.00001 0.00000 3.13606 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D108 -0.00189 0.00000 0.00000 0.00001 0.00000 -0.00189 D109 3.13981 0.00000 0.00000 0.00000 0.00000 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00096 0.00000 0.00000 0.00000 0.00000 0.00095 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.453762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925977 6.672894 2 9 0 -2.016731 10.808385 2.836409 3 9 0 2.401844 9.484253 -0.008816 4 8 0 1.073547 8.395189 4.459987 5 7 0 1.118797 11.162737 5.088444 6 7 0 2.141124 10.899720 5.933413 7 7 0 2.716628 12.529627 4.474695 8 7 0 -0.509363 7.358216 6.484861 9 7 0 3.786689 4.284846 11.984543 10 6 0 3.070459 11.743899 5.526152 11 6 0 1.482715 12.129603 4.227276 12 6 0 -0.105875 10.394603 5.141452 13 6 0 -0.065425 9.168570 4.188092 14 6 0 -1.363909 8.315546 4.368362 15 6 0 -1.368314 7.099396 3.430996 16 6 0 -1.496644 7.856817 5.797022 17 6 0 -2.208045 7.236952 8.038237 18 6 0 -0.889390 7.009074 7.764269 19 6 0 2.996924 4.748039 11.272873 20 6 0 0.111143 6.432784 8.681740 21 6 0 -0.107161 6.404022 10.064317 22 6 0 0.833371 5.849593 10.917476 23 6 0 2.017879 5.320596 10.392507 24 6 0 2.251804 5.352537 9.013682 25 6 0 1.302032 5.905769 8.169084 26 6 0 0.056817 9.654380 2.746427 27 6 0 1.182316 9.332432 1.990230 28 6 0 1.304653 9.809482 0.695286 29 6 0 0.340834 10.608753 0.103113 30 6 0 -0.787647 10.936436 0.846309 31 6 0 -0.908124 10.458266 2.139704 32 1 0 4.035974 11.799269 6.008449 33 1 0 0.825738 12.505559 3.456189 34 1 0 0.919317 7.960277 5.317120 35 1 0 -2.220493 8.950647 4.131634 36 1 0 -2.756239 7.023442 8.943615 37 1 0 -1.010066 6.833077 10.484830 38 1 0 0.659226 5.832664 11.987166 39 1 0 3.171023 4.943651 8.610101 40 1 0 1.477355 5.927363 7.100008 41 1 0 1.958708 8.715601 2.422273 42 1 0 0.471861 10.964766 -0.911447 43 1 0 -1.573587 11.558384 0.434846 44 1 0 -0.944850 11.045787 4.893641 45 1 0 -0.215949 10.058807 6.173020 46 1 0 -0.485721 6.482540 3.612170 47 1 0 -2.261923 6.493588 3.598127 48 1 0 -1.360927 7.421088 2.387180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896689 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652292 4.243741 4.787550 0.000000 5 N 5.466603 3.876694 5.517751 2.838367 0.000000 6 N 5.977998 5.185319 6.114049 3.095704 1.352148 7 N 7.655804 5.296352 5.429113 4.448990 2.190466 8 N 2.553428 5.242807 7.427180 2.771467 4.367523 9 N 9.349802 12.646129 13.145048 8.993053 10.098475 10 C 7.255482 5.830043 6.015722 4.042057 2.082865 11 C 6.608512 3.990770 5.078105 3.763964 1.344946 12 C 4.094844 3.022550 5.800228 2.419316 1.446603 13 C 4.035059 2.885071 4.878638 1.403318 2.487914 14 C 2.848249 2.997883 5.891219 2.440477 3.845626 15 C 3.718697 3.811899 5.633289 2.949675 5.044164 16 C 1.734157 4.212775 7.180147 2.946758 4.274542 17 C 1.718465 6.312745 9.542353 4.991416 5.931352 18 C 2.540032 6.323722 8.796566 4.085672 5.333457 19 C 8.192888 11.534229 12.249993 7.963447 9.106199 20 C 3.986613 7.605368 9.491287 4.753993 6.024914 21 C 4.705210 8.676838 10.828247 6.063607 6.993401 22 C 6.079429 9.900320 11.621304 6.945279 7.892311 23 C 6.761656 10.172930 11.210307 6.748309 7.941790 24 C 6.292601 9.281453 9.924669 5.601978 7.102790 25 C 4.975586 7.967889 8.994063 4.472898 6.095870 26 C 5.262920 2.374747 3.622079 2.357030 2.981273 27 C 6.428713 3.623307 2.346590 2.643852 3.599025 28 C 7.598588 4.076004 1.343637 4.028227 4.600618 29 C 7.839993 3.615090 2.350487 4.941567 5.075988 30 C 6.918819 2.342551 3.607344 4.793813 4.656334 31 C 5.594983 1.355356 4.064570 3.683344 3.646883 32 H 8.051887 6.904992 6.651102 4.770899 3.124341 33 H 6.774440 3.368108 4.859903 4.238415 2.133849 34 H 4.139542 4.783933 5.734630 0.973454 3.216804 35 H 2.846542 2.273833 6.228488 3.356642 4.118213 36 H 2.454835 7.222924 10.621084 6.054079 6.856530 37 H 4.433102 8.678409 11.348412 6.563564 7.238715 38 H 6.778874 10.754297 12.659953 7.962200 8.730020 39 H 7.115259 9.728484 9.772125 5.791024 7.435773 40 H 4.914251 7.362831 8.002594 3.636335 5.619972 41 H 6.572548 4.511692 2.587932 2.244649 3.715157 42 H 8.874295 4.501552 2.594513 5.984735 6.037914 43 H 7.356550 2.554678 4.505875 5.763235 5.390866 44 H 4.133858 2.331843 6.137820 3.359710 2.076118 45 H 3.536092 3.864926 6.737808 2.713837 2.043652 46 H 4.210911 4.653894 5.519044 2.609278 5.163148 47 H 3.469668 4.388372 6.610963 3.935002 5.954096 48 H 4.613228 3.479320 4.914864 3.342463 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457738 6.418043 0.000000 9 N 9.114857 11.203538 7.625495 0.000000 10 C 1.319910 1.359458 5.741817 9.892485 0.000000 11 C 2.203864 1.320521 5.641914 11.270479 2.087290 12 C 2.435436 3.601307 3.344727 9.965394 3.472419 13 C 3.303314 4.372490 2.957974 9.973674 4.272762 14 C 4.627374 5.866904 2.475135 10.038994 5.723434 15 C 5.746364 6.874843 3.182904 10.375881 6.757499 16 C 4.744598 6.429258 1.302477 8.885831 6.003432 17 C 6.063121 8.060003 2.305038 7.760483 7.381447 18 C 5.260530 7.368933 1.379567 6.862787 6.565679 19 C 8.190568 10.336677 6.483219 1.159634 9.053853 20 C 5.623846 7.852342 2.463276 5.388115 6.850053 21 C 6.506186 8.760177 3.726226 4.831173 7.694576 22 C 7.214907 9.469896 4.871032 3.508441 8.295407 23 C 7.143202 9.353014 5.080211 2.595389 8.127001 24 C 6.345987 8.504651 4.247556 3.510249 7.326839 25 C 5.535508 7.715251 2.868338 4.833078 6.648021 26 C 4.006506 4.281186 4.423666 11.317536 4.601631 27 C 4.350217 4.329981 5.192400 11.495528 4.677927 28 C 5.415374 4.865881 6.543588 12.811301 5.495208 29 C 6.108854 5.333375 7.212180 13.893671 6.176468 30 C 5.870066 5.289933 6.683889 13.756033 6.118653 31 C 4.887231 4.783466 5.352543 12.532887 5.380521 32 H 2.098874 2.150929 6.372598 9.604290 1.080692 33 H 3.231965 2.147883 6.119680 12.209839 3.147006 34 H 3.242368 4.981864 1.940933 8.135425 4.357396 35 H 5.105780 6.107532 3.316848 10.932708 6.143379 36 H 6.933326 8.957767 3.347536 7.717322 8.240885 37 H 6.868987 9.080785 4.065246 5.634844 8.084265 38 H 8.032373 10.272266 5.828231 3.489523 9.083031 39 H 6.610606 8.651884 4.887946 3.492840 7.467545 40 H 5.150327 7.212347 2.524440 5.647085 6.232743 41 H 4.139052 4.397007 4.943530 10.696266 4.476677 42 H 7.045762 6.041382 8.287060 14.896844 6.985874 43 H 6.668369 5.972406 7.441550 14.663983 6.893691 44 H 3.259709 3.972873 4.039778 10.880196 4.124335 45 H 2.514029 4.193957 2.734323 9.117759 3.749461 46 H 5.639145 6.896829 3.003286 9.652978 6.632619 47 H 6.652397 7.873253 3.486012 10.573373 7.727700 48 H 6.077911 6.861585 4.185702 11.333284 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341555 1.553605 0.000000 14 C 4.761324 2.550058 1.564036 0.000000 15 C 5.836558 3.921454 2.559725 1.535479 0.000000 16 C 5.440347 2.967215 2.521456 1.506360 2.487616 17 C 7.216867 4.772970 4.810986 3.917131 4.685161 18 C 6.660107 4.353720 4.258096 3.669362 4.360594 19 C 10.316044 8.894120 8.894559 8.911578 9.277888 20 C 7.360517 5.317589 5.263893 4.932119 5.495769 21 C 8.329528 6.337140 6.494189 6.138179 6.787857 22 C 9.198856 7.409571 7.556986 7.334838 7.902961 23 C 9.201035 7.604568 7.592221 7.529710 7.943114 24 C 8.332455 6.780505 6.574038 6.590281 6.879183 25 C 7.369302 5.594497 5.325796 5.230655 5.568210 26 C 3.217582 2.512080 1.526222 2.538033 3.004592 27 C 3.594270 3.566208 2.532648 3.629439 3.683472 28 C 4.229612 4.701101 3.806255 4.779598 4.687582 29 C 4.541541 5.062634 4.350429 5.133936 5.129482 30 C 4.243716 4.382539 3.848957 4.427866 4.662688 31 C 3.587121 3.107756 2.563076 3.125046 3.627839 32 H 3.130627 4.458664 5.201514 6.632114 7.611727 33 H 1.080526 2.857297 3.530630 4.814854 5.834474 34 H 4.346085 2.647229 1.924679 2.497894 3.087367 35 H 4.881460 2.752517 2.166794 1.092305 2.155048 36 H 8.141589 5.731108 5.870013 4.953893 5.685162 37 H 8.568788 6.484884 6.782019 6.303499 7.067944 38 H 10.027237 8.261990 8.513456 8.264620 8.883894 39 H 8.584722 7.244478 6.919443 7.065948 7.216366 40 H 6.835232 5.128235 4.622212 4.608480 4.788856 41 H 3.891017 3.804665 2.724042 3.871316 3.833890 42 H 5.365178 6.107081 5.433258 6.185855 6.097880 43 H 4.904059 5.065639 4.698151 5.102207 5.376023 44 H 2.740762 1.090564 2.189780 2.811715 4.229970 45 H 3.310526 1.090417 2.180624 2.759268 4.195801 46 H 6.011856 4.217490 2.779044 2.168629 1.091928 47 H 6.795794 4.716812 3.511152 2.172378 1.092462 48 H 5.800204 4.242990 2.824058 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226541 1.365957 0.000000 19 C 7.735735 6.614323 5.703158 0.000000 20 C 3.596449 2.537601 1.474764 4.228483 0.000000 21 C 4.717105 3.035208 2.503635 3.719977 1.400001 22 C 5.973019 4.411915 3.775581 2.453710 2.420793 23 C 6.316863 5.203215 4.267412 1.435756 2.792727 24 C 5.537976 4.938904 3.764605 2.454498 2.420651 25 C 4.155220 3.756303 2.486662 3.721089 1.399563 26 C 3.866601 6.243141 5.750799 10.267263 6.753486 27 C 4.883229 7.243202 6.559686 10.510800 7.371002 28 C 6.139045 8.536738 7.913699 11.847672 8.752714 29 C 6.585597 8.990663 8.553623 12.890552 9.543811 30 C 5.873354 8.211427 7.955671 12.701672 9.082108 31 C 4.526574 6.845390 6.597956 11.457350 7.748655 32 H 6.796873 7.995158 7.091409 8.860792 7.165887 33 H 5.699452 7.612964 7.191145 11.224692 8.043359 34 H 2.465334 4.208096 3.188220 7.078553 3.782466 35 H 2.119891 4.265964 4.328693 9.791866 5.699090 36 H 3.490292 1.079728 2.208210 6.610733 2.939275 37 H 4.822898 2.753922 2.728917 4.585233 2.160666 38 H 6.860237 5.078121 4.649195 2.674222 3.403877 39 H 6.179568 5.875426 4.633396 2.675618 3.403750 40 H 3.776934 4.022123 2.685670 4.594855 2.150317 41 H 4.905700 7.147537 6.289739 9.754617 6.914165 42 H 7.651007 10.058595 9.631643 13.909755 10.615941 43 H 6.516168 8.768629 8.653600 13.591659 9.855016 44 H 3.360075 5.098173 4.953649 9.792539 6.061734 45 H 2.574939 3.925601 3.505205 8.033387 4.421392 46 H 2.772036 4.808910 4.204773 8.592071 5.104828 47 H 2.697997 4.502229 4.416595 9.465946 5.610549 48 H 3.440248 5.717164 5.413427 10.251419 6.539512 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425582 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386174 0.000000 26 C 8.008947 9.046849 9.004998 7.912162 6.708789 27 C 8.685000 9.588933 9.348329 8.143233 7.066441 28 C 10.068224 10.972511 10.709570 9.484576 8.431882 29 C 10.821555 11.825508 11.689684 10.520355 9.386259 30 C 10.294538 11.398775 11.425346 10.350081 9.126741 31 C 8.937446 10.065881 10.152138 9.127168 7.871687 32 H 7.919869 8.351877 8.078730 7.333147 6.846614 33 H 9.042478 9.998637 10.057703 9.169794 8.123759 34 H 5.100144 5.985512 5.825316 4.715973 3.535700 35 H 6.793247 8.061654 8.386870 7.535399 6.162829 36 H 2.942324 4.261378 5.271734 5.279899 4.280030 37 H 1.084508 2.133701 3.385937 3.872476 3.401232 38 H 2.147358 1.083905 2.156639 3.407116 3.872506 39 H 3.872198 3.407247 2.156108 1.083988 2.147858 40 H 3.394853 3.872186 3.391295 2.142976 1.083572 41 H 8.246941 9.035975 8.663381 7.405591 6.430568 42 H 11.899708 12.892598 12.728951 11.540082 10.427784 43 H 11.020189 12.176586 12.286726 11.258001 10.001983 44 H 6.998829 8.151631 8.473081 7.720520 6.495906 45 H 5.339614 6.428717 6.726418 6.025624 4.851418 46 H 6.463720 7.450377 7.320594 6.160137 4.928914 47 H 6.816350 7.972982 8.115184 7.141706 5.825886 48 H 7.845048 8.947093 8.939443 7.825679 6.543543 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442792 2.786061 2.381292 1.390391 0.000000 31 C 1.394797 2.379030 2.720964 2.393793 1.384207 32 H 5.574498 5.511328 6.296751 7.067133 7.117548 33 H 3.037141 3.513533 3.888544 3.882798 3.446248 34 H 3.197242 3.608348 4.992935 5.876644 5.635548 35 H 2.756842 4.038623 4.997274 5.053583 4.097532 36 H 7.296592 8.318246 9.606654 10.029995 9.206152 37 H 8.305473 9.122036 10.490571 11.129273 10.477982 38 H 10.017968 10.604751 11.989088 12.811835 12.339393 39 H 8.140757 8.187737 9.476494 10.605291 10.576436 40 H 5.904426 6.147469 7.491404 8.494918 8.326451 41 H 2.145593 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404260 2.147047 1.083164 2.162607 43 H 3.409817 3.868990 3.377981 2.162604 1.083431 44 H 2.747705 3.986253 4.920864 4.979271 4.051860 45 H 3.461143 4.469731 5.690340 6.120149 5.428713 46 H 3.332330 3.678983 4.773069 5.479261 5.251508 47 H 4.011552 4.744170 5.669401 5.993668 5.429999 48 H 2.669578 3.206071 3.958819 4.274829 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988447 4.161549 0.000000 34 H 4.435703 4.992930 4.912373 0.000000 35 H 2.821881 7.126040 4.730025 3.499230 0.000000 36 H 7.842624 8.806695 8.543770 5.247746 5.211171 37 H 9.099095 8.376370 9.216779 5.630126 6.805317 38 H 10.992056 9.096585 10.832028 7.005990 8.928829 39 H 9.429553 7.383511 9.446990 5.001394 8.073483 40 H 7.129110 6.497485 7.548157 2.760948 5.623662 41 H 3.366816 5.165723 4.088567 3.167173 4.521380 42 H 3.386801 7.828426 4.644944 6.929806 6.061197 43 H 2.135331 7.911400 3.972708 6.557251 4.570013 44 H 2.816150 5.159374 2.707801 3.629714 2.568565 45 H 4.111729 4.597297 3.801695 2.534802 3.068138 46 H 4.260631 7.379396 6.166117 2.657949 3.061181 47 H 4.436040 8.580408 6.759999 3.902102 2.514655 48 H 3.080703 7.836364 5.637032 3.751638 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.336815 0.000000 38 H 4.727214 2.458531 0.000000 39 H 6.290405 4.956414 4.301633 0.000000 40 H 4.745903 4.297046 4.956070 2.473172 0.000000 41 H 8.223261 8.795586 10.074083 7.347552 5.466916 42 H 11.094003 12.212374 13.883364 11.584436 9.516819 43 H 9.714088 11.119724 13.085313 11.536932 9.243431 44 H 5.988545 7.000898 8.948062 8.245517 6.077285 45 H 4.831429 5.443129 7.240891 6.601194 4.560199 46 H 5.819978 6.901541 8.477842 6.381165 4.040656 47 H 5.394380 7.007787 8.907632 7.552422 5.154219 48 H 6.715047 8.126549 9.938000 8.087089 5.700684 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468565 5.976009 4.531988 0.000000 45 H 4.538881 7.175202 6.084288 1.772636 0.000000 46 H 3.518187 6.439753 6.086298 4.761952 4.406860 47 H 4.912606 6.913846 6.011016 4.912795 4.850450 48 H 3.563281 5.176650 4.579744 4.426501 4.754064 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322647 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508049555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083517336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000010 -0.000003 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3028 2493. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2964 910. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000001021 0.000000492 2 9 0.000000500 0.000001405 0.000000932 3 9 -0.000001038 0.000000204 -0.000000367 4 8 -0.000000500 0.000000286 -0.000000979 5 7 0.000000926 -0.000000024 0.000000024 6 7 0.000000842 -0.000001297 -0.000000106 7 7 0.000000675 -0.000000336 -0.000000317 8 7 0.000000225 -0.000000728 0.000000885 9 7 -0.000000225 -0.000003452 -0.000001575 10 6 0.000001797 -0.000001093 0.000000053 11 6 0.000001886 -0.000000474 0.000000737 12 6 0.000000387 0.000001026 0.000000432 13 6 0.000000551 -0.000000369 0.000000273 14 6 -0.000000288 0.000000498 -0.000000300 15 6 -0.000000854 0.000001179 0.000000099 16 6 -0.000001062 0.000001820 -0.000000235 17 6 0.000000835 0.000000499 -0.000000399 18 6 -0.000000340 0.000000041 0.000001135 19 6 -0.000000054 -0.000001398 -0.000001403 20 6 -0.000000218 -0.000000659 0.000000094 21 6 0.000000559 -0.000000799 -0.000000468 22 6 -0.000000196 -0.000001212 -0.000000830 23 6 -0.000000296 -0.000001810 -0.000001211 24 6 0.000000016 -0.000001623 -0.000001253 25 6 -0.000000564 -0.000000960 -0.000000612 26 6 0.000000791 0.000000742 0.000000084 27 6 -0.000000685 0.000000363 0.000000175 28 6 -0.000000324 0.000000223 0.000000652 29 6 -0.000000232 0.000001182 0.000000073 30 6 -0.000000349 0.000001760 0.000000826 31 6 -0.000000595 0.000000820 0.000001099 32 1 0.000001635 -0.000001638 -0.000000175 33 1 0.000001524 -0.000000317 0.000001340 34 1 -0.000000707 -0.000000312 -0.000000006 35 1 -0.000000277 0.000001768 0.000000551 36 1 0.000000330 0.000000643 0.000000444 37 1 0.000000533 -0.000000346 -0.000000075 38 1 0.000000480 -0.000001309 -0.000000656 39 1 -0.000000973 -0.000001984 -0.000001349 40 1 -0.000000659 -0.000000874 -0.000000880 41 1 -0.000000892 0.000000034 -0.000000572 42 1 -0.000000597 0.000001224 0.000000306 43 1 0.000000075 0.000001878 0.000000957 44 1 0.000000704 0.000000423 0.000000752 45 1 0.000000740 0.000000223 0.000001004 46 1 -0.000001412 0.000000877 -0.000000181 47 1 -0.000001329 0.000001538 0.000000390 48 1 -0.000001270 0.000001336 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003452 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001631 RMS 0.000000264 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 1.56D-10 DEPred=-4.45D-12 R=-3.49D+01 Trust test=-3.49D+01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00115 0.00182 0.00316 0.00357 0.00429 Eigenvalues --- 0.00593 0.00802 0.00957 0.01166 0.01243 Eigenvalues --- 0.01433 0.01613 0.01733 0.01800 0.01853 Eigenvalues --- 0.01865 0.01985 0.02003 0.02039 0.02108 Eigenvalues --- 0.02193 0.02206 0.02237 0.02253 0.02296 Eigenvalues --- 0.02378 0.02545 0.02678 0.02799 0.03005 Eigenvalues --- 0.03113 0.03313 0.03963 0.04395 0.04465 Eigenvalues --- 0.04682 0.04946 0.05207 0.05317 0.05416 Eigenvalues --- 0.05626 0.05777 0.06006 0.06151 0.07310 Eigenvalues --- 0.07581 0.07970 0.08085 0.08895 0.10460 Eigenvalues --- 0.11481 0.12132 0.12709 0.13156 0.13744 Eigenvalues --- 0.13916 0.14323 0.14636 0.14720 0.15179 Eigenvalues --- 0.15477 0.15634 0.15736 0.15956 0.16454 Eigenvalues --- 0.16587 0.17845 0.17972 0.19049 0.19356 Eigenvalues --- 0.20184 0.20483 0.20994 0.21278 0.21708 Eigenvalues --- 0.21942 0.22150 0.22478 0.22778 0.23357 Eigenvalues --- 0.23957 0.24458 0.24694 0.25301 0.26717 Eigenvalues --- 0.26983 0.27813 0.28330 0.29407 0.29762 Eigenvalues --- 0.30487 0.31421 0.31455 0.32094 0.33397 Eigenvalues --- 0.33764 0.33992 0.34347 0.34506 0.34741 Eigenvalues --- 0.34986 0.35337 0.35437 0.35606 0.35686 Eigenvalues --- 0.35775 0.35987 0.36083 0.36344 0.36446 Eigenvalues --- 0.37197 0.37472 0.37659 0.38144 0.40205 Eigenvalues --- 0.40949 0.41468 0.42386 0.42941 0.43561 Eigenvalues --- 0.44976 0.45271 0.45837 0.46916 0.47805 Eigenvalues --- 0.48262 0.48340 0.48732 0.49688 0.49872 Eigenvalues --- 0.50334 0.51285 0.52201 0.54490 0.57698 Eigenvalues --- 0.59952 0.65521 1.24853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-3.70629679D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03679 0.60266 0.06571 0.24943 0.04541 Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14426 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 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0.00000 0.00000 0.00000 0.01648 D89 3.13890 0.00000 0.00001 0.00000 0.00001 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00001 0.00000 0.00001 0.00714 D92 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D93 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 -0.00001 3.13879 D100 0.00309 0.00000 0.00000 0.00000 0.00000 0.00308 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D105 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00189 0.00000 -0.00001 0.00000 0.00000 -0.00189 D109 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.397983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925966 6.672887 2 9 0 -2.016736 10.808380 2.836413 3 9 0 2.401838 9.484267 -0.008821 4 8 0 1.073549 8.395190 4.459981 5 7 0 1.118795 11.162735 5.088446 6 7 0 2.141122 10.899719 5.933416 7 7 0 2.716628 12.529622 4.474694 8 7 0 -0.509360 7.358212 6.484859 9 7 0 3.786671 4.284826 11.984555 10 6 0 3.070459 11.743896 5.526153 11 6 0 1.482716 12.129598 4.227276 12 6 0 -0.105878 10.394602 5.141452 13 6 0 -0.065423 9.168569 4.188090 14 6 0 -1.363905 8.315542 4.368357 15 6 0 -1.368306 7.099393 3.430991 16 6 0 -1.496640 7.856813 5.797018 17 6 0 -2.208042 7.236944 8.038231 18 6 0 -0.889386 7.009070 7.764267 19 6 0 2.996916 4.748035 11.272884 20 6 0 0.111147 6.432785 8.681742 21 6 0 -0.107151 6.404044 10.064319 22 6 0 0.833378 5.849619 10.917482 23 6 0 2.017878 5.320600 10.392515 24 6 0 2.251799 5.352520 9.013689 25 6 0 1.302029 5.905751 8.169087 26 6 0 0.056817 9.654384 2.746425 27 6 0 1.182315 9.332440 1.990227 28 6 0 1.304649 9.809494 0.695284 29 6 0 0.340828 10.608765 0.103114 30 6 0 -0.787653 10.936445 0.846313 31 6 0 -0.908129 10.458269 2.139706 32 1 0 4.035974 11.799267 6.008450 33 1 0 0.825738 12.505548 3.456188 34 1 0 0.919317 7.960274 5.317112 35 1 0 -2.220490 8.950643 4.131629 36 1 0 -2.756235 7.023433 8.943609 37 1 0 -1.010049 6.833116 10.484829 38 1 0 0.659238 5.832707 11.987174 39 1 0 3.171010 4.943615 8.610110 40 1 0 1.477349 5.927329 7.100010 41 1 0 1.958707 8.715608 2.422267 42 1 0 0.471852 10.964781 -0.911445 43 1 0 -1.573595 11.558392 0.434852 44 1 0 -0.944854 11.045784 4.893639 45 1 0 -0.215954 10.058808 6.173022 46 1 0 -0.485707 6.482545 3.612158 47 1 0 -2.261909 6.493578 3.598128 48 1 0 -1.360929 7.421085 2.387174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727221 5.419634 0.000000 4 O 4.652294 4.243739 4.787549 0.000000 5 N 5.466604 3.876697 5.517753 2.838366 0.000000 6 N 5.977999 5.185321 6.114054 3.095705 1.352148 7 N 7.655806 5.296355 5.429106 4.448983 2.190467 8 N 2.553428 5.242805 7.427184 2.771472 4.367523 9 N 9.349802 12.646138 13.145076 8.993072 10.098491 10 C 7.255484 5.830047 6.015723 4.042054 2.082866 11 C 6.608513 3.990775 5.078098 3.763957 1.344945 12 C 4.094845 3.022549 5.800230 2.419318 1.446603 13 C 4.035060 2.885071 4.878638 1.403316 2.487913 14 C 2.848250 2.997880 5.891216 2.440476 3.845625 15 C 3.718697 3.811898 5.633286 2.949672 5.044163 16 C 1.734157 4.212770 7.180147 2.946760 4.274540 17 C 1.718465 6.312738 9.542353 4.991418 5.931350 18 C 2.540034 6.323719 8.796571 4.085677 5.333455 19 C 8.192889 11.534233 12.250015 7.963462 9.106206 20 C 3.986615 7.605366 9.491295 4.754000 6.024911 21 C 4.705211 8.676827 10.828248 6.063607 6.993382 22 C 6.079430 9.900310 11.621309 6.945282 7.892295 23 C 6.761657 10.172931 11.210323 6.748320 7.941791 24 C 6.292604 9.281463 9.924693 5.601998 7.102805 25 C 4.975589 7.967898 8.994084 4.472917 6.095884 26 C 5.262920 2.374748 3.622078 2.357029 2.981272 27 C 6.428712 3.623307 2.346590 2.643852 3.599025 28 C 7.598586 4.076004 1.343637 4.028226 4.600618 29 C 7.839990 3.615091 2.350487 4.941567 5.075988 30 C 6.918816 2.342551 3.607344 4.793813 4.656334 31 C 5.594979 1.355356 4.064570 3.683343 3.646884 32 H 8.051890 6.904996 6.651104 4.770896 3.124342 33 H 6.774437 3.368110 4.859889 4.238402 2.133846 34 H 4.139541 4.783930 5.734630 0.973454 3.216806 35 H 2.846543 2.273826 6.228483 3.356641 4.118212 36 H 2.454835 7.222916 10.621084 6.054080 6.856526 37 H 4.433102 8.678388 11.348404 6.563555 7.238683 38 H 6.778875 10.754282 12.659954 7.962199 8.729996 39 H 7.115262 9.728502 9.772160 5.791052 7.435802 40 H 4.914253 7.362850 8.002623 3.636365 5.620003 41 H 6.572549 4.511692 2.587931 2.244649 3.715158 42 H 8.874292 4.501552 2.594513 5.984734 6.037915 43 H 7.356547 2.554679 4.505875 5.763235 5.390866 44 H 4.133860 2.331839 6.137818 3.359711 2.076119 45 H 3.536094 3.864924 6.737813 2.713845 2.043652 46 H 4.210915 4.653889 5.519035 2.609271 5.163142 47 H 3.469662 4.388375 6.610963 3.934997 5.954094 48 H 4.613224 3.479320 4.914868 3.342468 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457737 6.418041 0.000000 9 N 9.114874 11.203556 7.625499 0.000000 10 C 1.319911 1.359459 5.741816 9.892504 0.000000 11 C 2.203863 1.320520 5.641912 11.270494 2.087289 12 C 2.435438 3.601307 3.344728 9.965408 3.472420 13 C 3.303314 4.372485 2.957976 9.973688 4.272760 14 C 4.627374 5.866901 2.475138 10.039003 5.723433 15 C 5.746363 6.874837 3.182906 10.375888 6.757496 16 C 4.744596 6.429254 1.302479 8.885836 6.003430 17 C 6.063118 8.060001 2.305036 7.760481 7.381445 18 C 5.260527 7.368930 1.379567 6.862786 6.565676 19 C 8.190575 10.336684 6.483223 1.159634 9.053860 20 C 5.623842 7.852338 2.463278 5.388115 6.850049 21 C 6.506165 8.760156 3.726224 4.831174 7.694555 22 C 7.214889 9.469878 4.871031 3.508441 8.295388 23 C 7.143201 9.353014 5.080213 2.595390 8.127001 24 C 6.346003 8.504666 4.247562 3.510249 7.326855 25 C 5.535523 7.715264 2.868344 4.833077 6.648036 26 C 4.006507 4.281180 4.423669 11.317553 4.601629 27 C 4.350220 4.329973 5.192404 11.495551 4.677925 28 C 5.415377 4.865874 6.543592 12.811325 5.495207 29 C 6.108856 5.333369 7.212183 13.893692 6.176468 30 C 5.870067 5.289929 6.683891 13.756050 6.118653 31 C 4.887233 4.783465 5.352544 12.532901 5.380523 32 H 2.098875 2.150930 6.372597 9.604311 1.080692 33 H 3.231962 2.147882 6.119674 12.209850 3.147005 34 H 3.242372 4.981861 1.940935 8.135444 4.357397 35 H 5.105780 6.107529 3.316850 10.932716 6.143378 36 H 6.933323 8.957765 3.347533 7.717315 8.240882 37 H 6.868952 9.080751 4.065240 5.634845 8.084230 38 H 8.032345 10.272238 5.828229 3.489524 9.083002 39 H 6.610638 8.651915 4.887954 3.492839 7.467578 40 H 5.150359 7.212377 2.524450 5.647085 6.232775 41 H 4.139056 4.396999 4.943535 10.696291 4.476676 42 H 7.045765 6.041377 8.287064 14.896867 6.985875 43 H 6.668371 5.972405 7.441552 14.663998 6.893692 44 H 3.259712 3.972875 4.039780 10.880210 4.124339 45 H 2.514031 4.193958 2.734327 9.117773 3.749463 46 H 5.639139 6.896815 3.003292 9.652990 6.632610 47 H 6.652393 7.873248 3.486006 10.573366 7.727695 48 H 6.077917 6.861586 4.185707 11.333297 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341551 1.553607 0.000000 14 C 4.761321 2.550059 1.564035 0.000000 15 C 5.836553 3.921455 2.559725 1.535478 0.000000 16 C 5.440344 2.967214 2.521455 1.506361 2.487618 17 C 7.216864 4.772968 4.810985 3.917131 4.685161 18 C 6.660104 4.353719 4.258098 3.669366 4.360598 19 C 10.316049 8.894127 8.894568 8.911585 9.277895 20 C 7.360513 5.317588 5.263896 4.932123 5.495774 21 C 8.329509 6.337127 6.494183 6.138179 6.787862 22 C 9.198839 7.409561 7.556983 7.334839 7.902968 23 C 9.201034 7.604571 7.592226 7.529715 7.943121 24 C 8.332468 6.780520 6.574052 6.590290 6.879190 25 C 7.369314 5.594512 5.325809 5.230664 5.568216 26 C 3.217575 2.512080 1.526222 2.538033 3.004593 27 C 3.594262 3.566210 2.532648 3.629438 3.683472 28 C 4.229605 4.701101 3.806255 4.779596 4.687582 29 C 4.541536 5.062634 4.350429 5.133935 5.129483 30 C 4.243713 4.382537 3.848957 4.427865 4.662690 31 C 3.587120 3.107755 2.563076 3.125043 3.627840 32 H 3.130627 4.458666 5.201513 6.632113 7.611724 33 H 1.080525 2.857292 3.530620 4.814846 5.834464 34 H 4.346081 2.647232 1.924676 2.497889 3.087359 35 H 4.881458 2.752516 2.166793 1.092306 2.155049 36 H 8.141586 5.731105 5.870012 4.953893 5.685163 37 H 8.568755 6.484858 6.782005 6.303494 7.067948 38 H 10.027211 8.261972 8.513449 8.264620 8.883901 39 H 8.584749 7.244504 6.919465 7.065962 7.216374 40 H 6.835260 5.128264 4.622236 4.608493 4.788861 41 H 3.891009 3.804669 2.724042 3.871314 3.833887 42 H 5.365174 6.107081 5.433258 6.185853 6.097881 43 H 4.904058 5.065638 4.698152 5.102206 5.376026 44 H 2.740764 1.090564 2.189780 2.811716 4.229971 45 H 3.310526 1.090418 2.180629 2.759272 4.195806 46 H 6.011844 4.217488 2.779040 2.168628 1.091927 47 H 6.795790 4.716812 3.511151 2.172376 1.092462 48 H 5.800205 4.242995 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735739 6.614321 5.703158 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717105 3.035211 2.503635 3.719977 1.400000 22 C 5.973020 4.411916 3.775580 2.453710 2.420792 23 C 6.316867 5.203214 4.267411 1.435756 2.792727 24 C 5.537983 4.938903 3.764605 2.454498 2.420651 25 C 4.155226 3.756301 2.486662 3.721089 1.399564 26 C 3.866601 6.243140 5.750802 10.267275 6.753490 27 C 4.883230 7.243202 6.559690 10.510817 7.371009 28 C 6.139045 8.536737 7.913703 11.847690 8.752721 29 C 6.585596 8.990661 8.553625 12.890567 9.543816 30 C 5.873353 8.211424 7.955672 12.701683 9.082111 31 C 4.526572 6.845386 6.597956 11.457359 7.748657 32 H 6.796871 7.995157 7.091406 8.860799 7.165883 33 H 5.699444 7.612958 7.191139 11.224694 8.043352 34 H 2.465332 4.208096 3.188223 7.078568 3.782472 35 H 2.119892 4.265965 4.328696 9.791872 5.699094 36 H 3.490291 1.079728 2.208208 6.610727 2.939273 37 H 4.822893 2.753926 2.728915 4.585233 2.160665 38 H 6.860236 5.078123 4.649194 2.674222 3.403877 39 H 6.179577 5.875424 4.633397 2.675617 3.403751 40 H 3.776944 4.022121 2.685671 4.594855 2.150317 41 H 4.905701 7.147538 6.289744 9.754637 6.914173 42 H 7.651006 10.058593 9.631646 13.909771 10.615947 43 H 6.516167 8.768626 8.653601 13.591669 9.855019 44 H 3.360074 5.098173 4.953650 9.792546 6.061734 45 H 2.574940 3.925600 3.505206 8.033395 4.421392 46 H 2.772042 4.808916 4.204783 8.592084 5.104839 47 H 2.697993 4.502223 4.416591 9.465941 5.610546 48 H 3.440249 5.717162 5.413431 10.251431 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008943 9.046848 9.005006 7.912179 6.708805 27 C 8.684998 9.588936 9.348341 8.143254 7.066459 28 C 10.068222 10.972513 10.709583 9.484597 8.431901 29 C 10.821551 11.825508 11.689695 10.520374 9.386276 30 C 10.294531 11.398771 11.425353 10.350098 9.126756 31 C 8.937438 10.065876 10.152144 9.127183 7.871700 32 H 7.919847 8.351857 8.078729 7.333163 6.846629 33 H 9.042457 9.998618 10.057699 9.169803 8.123767 34 H 5.100144 5.985516 5.825327 4.715992 3.535718 35 H 6.793246 8.061654 8.386875 7.535408 6.162839 36 H 2.942327 4.261378 5.271730 5.279894 4.280024 37 H 1.084508 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246943 9.035981 8.663397 7.405614 6.430589 42 H 11.899704 12.892598 12.728962 11.540103 10.427801 43 H 11.020181 12.176582 12.286732 11.258016 10.001998 44 H 6.998816 8.151621 8.473084 7.720535 6.495921 45 H 5.339600 6.428707 6.726421 6.025640 4.851436 46 H 6.463733 7.450392 7.320607 6.160149 4.928924 47 H 6.816351 7.972982 8.115180 7.141700 5.825879 48 H 7.845055 8.947102 8.939455 7.825692 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393794 1.384208 32 H 5.574497 5.511327 6.296751 7.067134 7.117548 33 H 3.037127 3.513517 3.888529 3.882786 3.446239 34 H 3.197240 3.608347 4.992934 5.876642 5.635546 35 H 2.756839 4.038620 4.997269 5.053578 4.097527 36 H 7.296591 8.318246 9.606653 10.029993 9.206149 37 H 8.305459 9.122026 10.490560 11.129259 10.477966 38 H 10.017961 10.604748 11.989085 12.811830 12.339384 39 H 8.140783 8.187768 9.476526 10.605321 10.576463 40 H 5.904452 6.147497 7.491432 8.494945 8.326476 41 H 2.145592 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920860 4.979266 4.051853 45 H 3.461145 4.469736 5.690344 6.120151 5.428712 46 H 3.332325 3.678976 4.773062 5.479256 5.251504 47 H 4.011556 4.744171 5.669403 5.993674 5.430008 48 H 2.669585 3.206077 3.958825 4.274835 3.880806 31 32 33 34 35 31 C 0.000000 32 H 6.419471 0.000000 33 H 2.988440 4.161549 0.000000 34 H 4.435701 4.992932 4.912363 0.000000 35 H 2.821876 7.126040 4.730019 3.499226 0.000000 36 H 7.842620 8.806693 8.543764 5.247746 5.211172 37 H 9.099077 8.376334 9.216746 5.630119 6.805310 38 H 10.992046 9.096555 10.832001 7.005991 8.928827 39 H 9.429576 7.383546 9.447012 5.001419 8.073496 40 H 7.129133 6.497516 7.548179 2.760977 5.623676 41 H 3.366817 5.165723 4.088552 3.167174 4.521377 42 H 3.386801 7.828427 4.644934 6.929805 6.061192 43 H 2.135332 7.911401 3.972703 6.557249 4.570009 44 H 2.816145 5.159378 2.707799 3.629716 2.568564 45 H 4.111729 4.597300 3.801691 2.534811 3.068139 46 H 4.260627 7.379386 6.166100 2.657939 3.061182 47 H 4.436045 8.580403 6.759993 3.902089 2.514659 48 H 3.080707 7.836368 5.637026 3.751636 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290398 4.956414 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795579 10.074085 7.347586 5.466946 42 H 11.094000 12.212360 13.883359 11.584468 9.516846 43 H 9.714084 11.119706 13.085302 11.536958 9.243455 44 H 5.988544 7.000874 8.948045 8.245542 6.077312 45 H 4.831426 5.443101 7.240873 6.601221 4.560230 46 H 5.819985 6.901554 8.477858 6.381176 4.040664 47 H 5.394374 7.007788 8.907634 7.552414 5.154208 48 H 6.715046 8.126551 9.938008 8.087104 5.700697 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976003 4.531982 0.000000 45 H 4.538888 7.175203 6.084286 1.772636 0.000000 46 H 3.518178 6.439747 6.086296 4.761950 4.406864 47 H 4.912603 6.913852 6.011026 4.912796 4.850451 48 H 3.563286 5.176655 4.579749 4.426503 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322652 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504874076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080341875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000013 0.000003 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3024 2997. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000279 0.000001219 0.000000786 2 9 0.000000356 0.000001632 0.000001019 3 9 -0.000000880 0.000000204 -0.000000347 4 8 -0.000000487 -0.000000202 0.000000249 5 7 0.000001371 -0.000000473 0.000000857 6 7 0.000001019 -0.000001020 -0.000000126 7 7 0.000001815 -0.000000540 0.000000334 8 7 -0.000000031 0.000000441 -0.000000648 9 7 -0.000000124 -0.000002691 -0.000001707 10 6 0.000000914 -0.000001222 -0.000000246 11 6 0.000001185 -0.000000239 0.000000249 12 6 0.000000867 0.000000232 0.000000468 13 6 -0.000000170 0.000000388 0.000000039 14 6 -0.000000404 0.000000868 0.000000464 15 6 -0.000001097 0.000001152 0.000000154 16 6 0.000000080 0.000000390 0.000000363 17 6 -0.000000133 0.000000480 0.000000594 18 6 -0.000000137 0.000000233 -0.000000080 19 6 -0.000000427 -0.000002187 -0.000001434 20 6 -0.000000088 -0.000000635 -0.000000401 21 6 0.000000248 -0.000000728 -0.000000131 22 6 0.000000149 -0.000001502 -0.000000794 23 6 -0.000000041 -0.000001814 -0.000001156 24 6 -0.000000454 -0.000001451 -0.000000901 25 6 -0.000000493 -0.000000987 -0.000000787 26 6 -0.000000082 0.000000815 0.000000273 27 6 -0.000000692 0.000000344 0.000000228 28 6 -0.000000579 0.000000484 -0.000000010 29 6 -0.000000385 0.000001194 0.000000408 30 6 -0.000000269 0.000001388 0.000000910 31 6 0.000000156 0.000000874 0.000000614 32 1 0.000001462 -0.000001650 -0.000000239 33 1 0.000001174 0.000000258 0.000000716 34 1 -0.000000177 -0.000000202 -0.000000287 35 1 -0.000000124 0.000001372 0.000000696 36 1 0.000000141 0.000000603 0.000000526 37 1 0.000000405 -0.000000457 -0.000000028 38 1 0.000000349 -0.000001451 -0.000000658 39 1 -0.000000801 -0.000001758 -0.000001445 40 1 -0.000000667 -0.000000691 -0.000000903 41 1 -0.000000674 -0.000000058 -0.000000435 42 1 -0.000000527 0.000001219 0.000000394 43 1 0.000000090 0.000001841 0.000001020 44 1 0.000000911 0.000000629 0.000000748 45 1 0.000000858 0.000000072 0.000000404 46 1 -0.000001379 0.000000779 -0.000000170 47 1 -0.000001299 0.000001497 0.000000251 48 1 -0.000001207 0.000001353 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 RMS 0.000000854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000481 RMS 0.000000128 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= 8.87D-11 DEPred=-5.40D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00088 0.00127 0.00271 0.00318 Eigenvalues --- 0.00476 0.00640 0.00738 0.00877 0.01037 Eigenvalues --- 0.01409 0.01505 0.01541 0.01658 0.01750 Eigenvalues --- 0.01829 0.01932 0.02011 0.02037 0.02077 Eigenvalues --- 0.02113 0.02162 0.02185 0.02252 0.02289 Eigenvalues --- 0.02366 0.02494 0.02738 0.02859 0.02920 Eigenvalues --- 0.03193 0.03504 0.03641 0.04044 0.04324 Eigenvalues --- 0.04485 0.04726 0.04835 0.05001 0.05211 Eigenvalues --- 0.05415 0.05571 0.05813 0.06417 0.06846 Eigenvalues --- 0.07309 0.07753 0.07915 0.08953 0.10182 Eigenvalues --- 0.10913 0.11522 0.12871 0.13113 0.13276 Eigenvalues --- 0.13618 0.14160 0.14280 0.14581 0.14870 Eigenvalues --- 0.15318 0.15466 0.15674 0.15722 0.16092 Eigenvalues --- 0.16424 0.17202 0.17982 0.18708 0.19082 Eigenvalues --- 0.19973 0.20462 0.20645 0.21119 0.21784 Eigenvalues --- 0.22065 0.22260 0.22427 0.22840 0.23154 Eigenvalues --- 0.23632 0.24329 0.24564 0.25628 0.26162 Eigenvalues --- 0.26542 0.26810 0.27932 0.28609 0.29477 Eigenvalues --- 0.30370 0.30423 0.31424 0.31857 0.32468 Eigenvalues --- 0.34020 0.34367 0.34442 0.34622 0.34738 Eigenvalues --- 0.34930 0.35212 0.35376 0.35482 0.35592 Eigenvalues --- 0.35652 0.35950 0.36089 0.36310 0.36725 Eigenvalues --- 0.37307 0.37357 0.37885 0.38039 0.38995 Eigenvalues --- 0.40489 0.40685 0.41666 0.42992 0.43578 Eigenvalues --- 0.44909 0.45311 0.46222 0.46583 0.46795 Eigenvalues --- 0.47932 0.48194 0.49438 0.49800 0.50263 Eigenvalues --- 0.51167 0.52629 0.53942 0.55313 0.58569 Eigenvalues --- 0.59457 0.64195 1.25852 Eigenvalue 1 is 2.22D-10 Eigenvector: D65 D67 D63 D73 D75 1 0.35834 0.32906 0.29275 -0.21457 -0.19696 D2 D74 D27 D76 D54 1 -0.18486 -0.16364 0.15529 -0.14603 0.11814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-1.12722756D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12252 0.06565 0.59848 0.06834 0.14501 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00000 0.00000 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14462 0.00000 0.00000 0.00000 0.00000 2.14462 A41 2.15393 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.694968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991756 7.925970 6.672889 2 9 0 -2.016733 10.808381 2.836413 3 9 0 2.401839 9.484257 -0.008820 4 8 0 1.073545 8.395184 4.459983 5 7 0 1.118796 11.162731 5.088445 6 7 0 2.141123 10.899716 5.933415 7 7 0 2.716624 12.529629 4.474703 8 7 0 -0.509361 7.358211 6.484857 9 7 0 3.786677 4.284830 11.984549 10 6 0 3.070456 11.743900 5.526159 11 6 0 1.482714 12.129599 4.227280 12 6 0 -0.105876 10.394599 5.141452 13 6 0 -0.065425 9.168565 4.188090 14 6 0 -1.363909 8.315541 4.368356 15 6 0 -1.368310 7.099394 3.430987 16 6 0 -1.496643 7.856812 5.797017 17 6 0 -2.208041 7.236952 8.038233 18 6 0 -0.889385 7.009074 7.764268 19 6 0 2.996920 4.748039 11.272880 20 6 0 0.111149 6.432789 8.681741 21 6 0 -0.107151 6.404042 10.064318 22 6 0 0.833379 5.849615 10.917479 23 6 0 2.017881 5.320602 10.392512 24 6 0 2.251803 5.352527 9.013686 25 6 0 1.302032 5.905759 8.169085 26 6 0 0.056817 9.654380 2.746426 27 6 0 1.182314 9.332432 1.990228 28 6 0 1.304651 9.809487 0.695285 29 6 0 0.340833 10.608764 0.103116 30 6 0 -0.787648 10.936445 0.846315 31 6 0 -0.908126 10.458267 2.139707 32 1 0 4.035969 11.799274 6.008460 33 1 0 0.825736 12.505549 3.456191 34 1 0 0.919309 7.960269 5.317114 35 1 0 -2.220493 8.950643 4.131628 36 1 0 -2.756234 7.023444 8.943612 37 1 0 -1.010051 6.833108 10.484829 38 1 0 0.659236 5.832698 11.987170 39 1 0 3.171014 4.943624 8.610105 40 1 0 1.477351 5.927339 7.100008 41 1 0 1.958703 8.715596 2.422266 42 1 0 0.471858 10.964778 -0.911443 43 1 0 -1.573588 11.558395 0.434854 44 1 0 -0.944852 11.045782 4.893640 45 1 0 -0.215952 10.058804 6.173022 46 1 0 -0.485714 6.482543 3.612155 47 1 0 -2.261915 6.493581 3.598121 48 1 0 -1.360930 7.421089 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896683 0.000000 3 F 8.727220 5.419635 0.000000 4 O 4.652289 4.243738 4.787551 0.000000 5 N 5.466601 3.876694 5.517752 2.838367 0.000000 6 N 5.977996 5.185319 6.114054 3.095707 1.352147 7 N 7.655802 5.296354 5.429122 4.448996 2.190467 8 N 2.553428 5.242803 7.427180 2.771465 4.367520 9 N 9.349802 12.646133 13.145065 8.993064 10.098483 10 C 7.255481 5.830046 6.015732 4.042064 2.082865 11 C 6.608509 3.990772 5.078107 3.763964 1.344945 12 C 4.094842 3.022548 5.800230 2.419317 1.446603 13 C 4.035057 2.885070 4.878638 1.403316 2.487914 14 C 2.848250 2.997879 5.891216 2.440475 3.845627 15 C 3.718700 3.811896 5.633282 2.949671 5.044162 16 C 1.734157 4.212769 7.180145 2.946756 4.274540 17 C 1.718465 6.312736 9.542350 4.991411 5.931344 18 C 2.540033 6.323717 8.796567 4.085669 5.333449 19 C 8.192888 11.534229 12.250006 7.963455 9.106199 20 C 3.986615 7.605363 9.491289 4.753992 6.024905 21 C 4.705210 8.676826 10.828244 6.063601 6.993381 22 C 6.079429 9.900309 11.621304 6.945276 7.892294 23 C 6.761657 10.172928 11.210315 6.748313 7.941785 24 C 6.292603 9.281457 9.924683 5.601988 7.102795 25 C 4.975588 7.967892 8.994074 4.472906 6.095874 26 C 5.262919 2.374748 3.622078 2.357029 2.981271 27 C 6.428710 3.623308 2.346590 2.643852 3.599025 28 C 7.598586 4.076005 1.343637 4.028227 4.600616 29 C 7.839990 3.615090 2.350487 4.941567 5.075983 30 C 6.918817 2.342551 3.607344 4.793813 4.656330 31 C 5.594979 1.355356 4.064570 3.683342 3.646881 32 H 8.051886 6.904995 6.651116 4.770908 3.124342 33 H 6.774433 3.368106 4.859898 4.238408 2.133846 34 H 4.139533 4.783927 5.734632 0.973454 3.216807 35 H 2.846544 2.273827 6.228483 3.356640 4.118214 36 H 2.454834 7.222914 10.621081 6.054074 6.856520 37 H 4.433101 8.678390 11.348403 6.563552 7.238686 38 H 6.778873 10.754282 12.659950 7.962194 8.729997 39 H 7.115261 9.728495 9.772147 5.791041 7.435790 40 H 4.914253 7.362842 8.002611 3.636352 5.619989 41 H 6.572546 4.511692 2.587932 2.244651 3.715162 42 H 8.874293 4.501552 2.594513 5.984735 6.037911 43 H 7.356548 2.554680 4.505875 5.763235 5.390862 44 H 4.133857 2.331838 6.137819 3.359710 2.076119 45 H 3.536091 3.864924 6.737812 2.713842 2.043652 46 H 4.210917 4.653888 5.519032 2.609271 5.163143 47 H 3.469669 4.388372 6.610959 3.934996 5.954094 48 H 4.613227 3.479316 4.914862 3.342465 5.238874 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457736 6.418042 0.000000 9 N 9.114866 11.203549 7.625499 0.000000 10 C 1.319911 1.359459 5.741817 9.892497 0.000000 11 C 2.203863 1.320521 5.641912 11.270487 2.087290 12 C 2.435437 3.601308 3.344726 9.965402 3.472420 13 C 3.303315 4.372493 2.957972 9.973682 4.272766 14 C 4.627377 5.866907 2.475138 10.039002 5.723439 15 C 5.746365 6.874844 3.182907 10.375890 6.757502 16 C 4.744598 6.429258 1.302479 8.885836 6.003433 17 C 6.063112 8.059994 2.305037 7.760482 7.381438 18 C 5.260522 7.368926 1.379568 6.862787 6.565672 19 C 8.190568 10.336679 6.483223 1.159634 9.053854 20 C 5.623836 7.852333 2.463278 5.388115 6.850044 21 C 6.506165 8.760155 3.726225 4.831174 7.694553 22 C 7.214888 9.469877 4.871032 3.508442 8.295387 23 C 7.143196 9.353009 5.080214 2.595389 8.126996 24 C 6.345993 8.504659 4.247561 3.510248 7.326847 25 C 5.535513 7.715257 2.868343 4.833077 6.648028 26 C 4.006506 4.281189 4.423665 11.317546 4.601634 27 C 4.350220 4.329988 5.192399 11.495541 4.677935 28 C 5.415375 4.865885 6.543587 12.811314 5.495213 29 C 6.108852 5.333374 7.212179 13.893683 6.176469 30 C 5.870063 5.289930 6.683888 13.756042 6.118652 31 C 4.887230 4.783467 5.352541 12.532894 5.380523 32 H 2.098876 2.150930 6.372599 9.604304 1.080692 33 H 3.231962 2.147883 6.119672 12.209843 3.147006 34 H 3.242376 4.981872 1.940926 8.135438 4.357407 35 H 5.105782 6.107534 3.316851 10.932716 6.143382 36 H 6.933316 8.957756 3.347534 7.717317 8.240874 37 H 6.868956 9.080752 4.065243 5.634846 8.084232 38 H 8.032348 10.272239 5.828230 3.489526 9.083003 39 H 6.610626 8.651907 4.887952 3.492839 7.467569 40 H 5.150346 7.212369 2.524447 5.647085 6.232765 41 H 4.139061 4.397021 4.943529 10.696281 4.476692 42 H 7.045762 6.041383 8.287060 14.896857 6.985876 43 H 6.668366 5.972403 7.441550 14.663992 6.893689 44 H 3.259710 3.972873 4.039778 10.880204 4.124337 45 H 2.514030 4.193956 2.734325 9.117766 3.749461 46 H 5.639143 6.896826 3.003293 9.652991 6.632619 47 H 6.652395 7.873254 3.486011 10.573373 7.727701 48 H 6.077915 6.861590 4.185707 11.333297 6.940974 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341555 1.553607 0.000000 14 C 4.761324 2.550060 1.564036 0.000000 15 C 5.836556 3.921454 2.559724 1.535478 0.000000 16 C 5.440345 2.967214 2.521454 1.506360 2.487618 17 C 7.216858 4.772963 4.810981 3.917131 4.685166 18 C 6.660099 4.353714 4.258094 3.669365 4.360602 19 C 10.316043 8.894122 8.894564 8.911585 9.277898 20 C 7.360507 5.317583 5.263891 4.932123 5.495778 21 C 8.329508 6.337125 6.494181 6.138180 6.787865 22 C 9.198838 7.409560 7.556981 7.334840 7.902970 23 C 9.201029 7.604566 7.592222 7.529715 7.943124 24 C 8.332460 6.780512 6.574045 6.590289 6.879193 25 C 7.369306 5.594503 5.325802 5.230663 5.568219 26 C 3.217580 2.512080 1.526222 2.538032 3.004590 27 C 3.594271 3.566209 2.532647 3.629437 3.683467 28 C 4.229611 4.701100 3.806254 4.779596 4.687578 29 C 4.541537 5.062632 4.350428 5.133935 5.129480 30 C 4.243711 4.382535 3.848957 4.427866 4.662688 31 C 3.587120 3.107754 2.563074 3.125043 3.627837 32 H 3.130627 4.458665 5.201519 6.632120 7.611732 33 H 1.080526 2.857291 3.530623 4.814848 5.834465 34 H 4.346088 2.647230 1.924675 2.497887 3.087358 35 H 4.881460 2.752518 2.166794 1.092306 2.155048 36 H 8.141578 5.731100 5.870008 4.953893 5.685168 37 H 8.568758 6.484861 6.782005 6.303495 7.067951 38 H 10.027212 8.261973 8.513448 8.264620 8.883903 39 H 8.584740 7.244494 6.919457 7.065959 7.216375 40 H 6.835249 5.128252 4.622226 4.608491 4.788864 41 H 3.891023 3.804670 2.724043 3.871313 3.833881 42 H 5.365175 6.107079 5.433258 6.185853 6.097878 43 H 4.904055 5.065636 4.698151 5.102207 5.376025 44 H 2.740762 1.090564 2.189780 2.811716 4.229970 45 H 3.310525 1.090418 2.180628 2.759274 4.195806 46 H 6.011850 4.217489 2.779040 2.168628 1.091927 47 H 6.795792 4.716812 3.511150 2.172375 1.092462 48 H 5.800205 4.242992 2.824060 2.173739 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735739 6.614321 5.703158 0.000000 20 C 3.596452 2.537601 1.474764 4.228482 0.000000 21 C 4.717106 3.035209 2.503634 3.719976 1.400000 22 C 5.973021 4.411915 3.775580 2.453709 2.420792 23 C 6.316868 5.203214 4.267412 1.435756 2.792727 24 C 5.537983 4.938904 3.764606 2.454499 2.420651 25 C 4.155226 3.756302 2.486663 3.721089 1.399564 26 C 3.866599 6.243137 5.750798 10.267269 6.753485 27 C 4.883227 7.243198 6.559685 10.510809 7.371002 28 C 6.139043 8.536734 7.913698 11.847681 8.752715 29 C 6.585595 8.990659 8.553621 12.890559 9.543810 30 C 5.873352 8.211423 7.955669 12.701677 9.082107 31 C 4.526570 6.845383 6.597952 11.457354 7.748652 32 H 6.796875 7.995150 7.091402 8.860793 7.165878 33 H 5.699444 7.612951 7.191133 11.224688 8.043346 34 H 2.465326 4.208087 3.188214 7.078562 3.782464 35 H 2.119893 4.265966 4.328696 9.791873 5.699094 36 H 3.490292 1.079728 2.208208 6.610729 2.939274 37 H 4.822895 2.753924 2.728915 4.585233 2.160664 38 H 6.860237 5.078121 4.649193 2.674222 3.403876 39 H 6.179576 5.875425 4.633397 2.675619 3.403751 40 H 3.776942 4.022122 2.685672 4.594856 2.150318 41 H 4.905698 7.147533 6.289738 9.754628 6.914166 42 H 7.651005 10.058591 9.631642 13.909764 10.615942 43 H 6.516167 8.768625 8.653598 13.591663 9.855015 44 H 3.360073 5.098166 4.953644 9.792540 6.061729 45 H 2.574941 3.925593 3.505200 8.033388 4.421386 46 H 2.772042 4.808920 4.204786 8.592086 5.104842 47 H 2.697996 4.502233 4.416599 9.465949 5.610554 48 H 3.440249 5.717167 5.413434 10.251433 6.539522 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008940 9.046844 9.005000 7.912171 6.708797 27 C 8.684994 9.588931 9.348333 8.143244 7.066449 28 C 10.068218 10.972508 10.709575 9.484587 8.431891 29 C 10.821548 11.825504 11.689688 10.520365 9.386267 30 C 10.294530 11.398769 11.425348 10.350090 9.126749 31 C 8.937436 10.065873 10.152138 9.127175 7.871692 32 H 7.919846 8.351856 8.078724 7.333156 6.846622 33 H 9.042456 9.998617 10.057694 9.169795 8.123759 34 H 5.100138 5.985511 5.825321 4.715984 3.535708 35 H 6.793247 8.061655 8.386876 7.535407 6.162838 36 H 2.942326 4.261378 5.271732 5.279896 4.280027 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147357 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391295 2.142977 1.083572 41 H 8.246938 9.035975 8.663389 7.405603 6.430578 42 H 11.899701 12.892594 12.728956 11.540094 10.427793 43 H 11.020180 12.176580 12.286727 11.258010 10.001991 44 H 6.998815 8.151619 8.473079 7.720527 6.495912 45 H 5.339598 6.428705 6.726415 6.025631 4.851426 46 H 6.463735 7.450393 7.320610 6.160152 4.928927 47 H 6.816357 7.972988 8.115188 7.141708 5.825888 48 H 7.845057 8.947103 8.939456 7.825694 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428642 1.385082 0.000000 30 C 2.442793 2.786062 2.381294 1.390391 0.000000 31 C 1.394797 2.379031 2.720965 2.393793 1.384208 32 H 5.574503 5.511338 6.296759 7.067137 7.117549 33 H 3.037132 3.513526 3.888535 3.882787 3.446237 34 H 3.197239 3.608348 4.992935 5.876642 5.635545 35 H 2.756840 4.038620 4.997269 5.053578 4.097528 36 H 7.296588 8.318242 9.606650 10.029990 9.206147 37 H 8.305459 9.122024 10.490559 11.129259 10.477967 38 H 10.017959 10.604745 11.989082 12.811827 12.339383 39 H 8.140772 8.187756 9.476513 10.605309 10.576453 40 H 5.904441 6.147484 7.491420 8.494934 8.326467 41 H 2.145592 1.081631 2.146356 3.402946 3.867589 42 H 3.907609 3.404261 2.147049 1.083164 2.162607 43 H 3.409818 3.868991 3.377982 2.162604 1.083431 44 H 2.747702 3.986252 4.920861 4.979266 4.051853 45 H 3.461145 4.469735 5.690342 6.120149 5.428711 46 H 3.332323 3.678972 4.773060 5.479255 5.251503 47 H 4.011552 4.744166 5.669399 5.993671 5.430004 48 H 2.669580 3.206070 3.958819 4.274831 3.880802 31 32 33 34 35 31 C 0.000000 32 H 6.419472 0.000000 33 H 2.988439 4.161549 0.000000 34 H 4.435699 4.992944 4.912368 0.000000 35 H 2.821876 7.126045 4.730019 3.499224 0.000000 36 H 7.842617 8.806684 8.543756 5.247737 5.211172 37 H 9.099078 8.376335 9.216748 5.630115 6.805313 38 H 10.992045 9.096556 10.832002 7.005987 8.928828 39 H 9.429567 7.383538 9.447003 5.001411 8.073494 40 H 7.129123 6.497509 7.548168 2.760965 5.623673 41 H 3.366817 5.165742 4.088564 3.167176 4.521376 42 H 3.386801 7.828431 4.644936 6.929806 6.061192 43 H 2.135332 7.911399 3.972699 6.557249 4.570010 44 H 2.816145 5.159375 2.707797 3.629713 2.568565 45 H 4.111728 4.597298 3.801690 2.534807 3.068142 46 H 4.260625 7.379398 6.166103 2.657940 3.061181 47 H 4.436041 8.580411 6.759992 3.902088 2.514657 48 H 3.080701 7.836373 5.637024 3.751635 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336820 0.000000 38 H 4.727214 2.458530 0.000000 39 H 6.290401 4.956415 4.301633 0.000000 40 H 4.745900 4.297045 4.956069 2.473173 0.000000 41 H 8.223258 8.795577 10.074081 7.347572 5.466932 42 H 11.093999 12.212361 13.883356 11.584456 9.516836 43 H 9.714083 11.119708 13.085302 11.536948 9.243447 44 H 5.988537 7.000876 8.948045 8.245532 6.077301 45 H 4.831419 5.443104 7.240873 6.601210 4.560217 46 H 5.819989 6.901555 8.477858 6.381178 4.040667 47 H 5.394384 7.007794 8.907639 7.552421 5.154217 48 H 6.715050 8.126554 9.938009 8.087104 5.700698 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950596 2.519671 0.000000 44 H 4.468567 5.976003 4.531981 0.000000 45 H 4.538888 7.175201 6.084285 1.772636 0.000000 46 H 3.518172 6.439745 6.086296 4.761950 4.406865 47 H 4.912597 6.913848 6.011023 4.912795 4.850453 48 H 3.563277 5.176650 4.579745 4.426499 4.754069 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509041525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5084509289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000120 0.000001362 0.000000555 2 9 0.000000471 0.000001548 0.000001035 3 9 -0.000000872 0.000000205 -0.000000283 4 8 -0.000000015 -0.000000284 -0.000000092 5 7 0.000001032 -0.000000081 0.000000414 6 7 0.000001345 -0.000001021 0.000000607 7 7 0.000001441 -0.000000828 -0.000000035 8 7 -0.000000772 0.000000562 0.000000050 9 7 -0.000000324 -0.000002748 -0.000001621 10 6 0.000000984 -0.000001177 -0.000000317 11 6 0.000001366 -0.000000172 0.000000396 12 6 0.000000569 -0.000000053 0.000000468 13 6 -0.000000417 0.000000465 0.000000186 14 6 0.000000031 0.000001283 0.000000375 15 6 -0.000001485 0.000000924 0.000000088 16 6 0.000000358 0.000000276 0.000000738 17 6 -0.000000028 0.000000347 0.000000414 18 6 0.000000284 -0.000000008 -0.000000407 19 6 0.000000084 -0.000002374 -0.000001469 20 6 -0.000000001 -0.000000805 -0.000000659 21 6 0.000000392 -0.000000720 -0.000000209 22 6 -0.000000034 -0.000001141 -0.000000651 23 6 -0.000000334 -0.000001717 -0.000001227 24 6 -0.000000694 -0.000001496 -0.000001266 25 6 -0.000000702 -0.000000960 -0.000000617 26 6 -0.000000140 0.000000899 0.000000187 27 6 -0.000000495 0.000000386 0.000000000 28 6 -0.000001105 0.000000758 -0.000000176 29 6 -0.000000154 0.000000890 0.000000404 30 6 -0.000000037 0.000001166 0.000000972 31 6 -0.000000066 0.000001257 0.000000399 32 1 0.000001466 -0.000001737 -0.000000312 33 1 0.000001359 0.000000275 0.000000860 34 1 -0.000000088 -0.000000355 -0.000000146 35 1 -0.000000183 0.000001446 0.000000774 36 1 0.000000233 0.000000617 0.000000581 37 1 0.000000443 -0.000000373 0.000000036 38 1 0.000000500 -0.000001408 -0.000000586 39 1 -0.000000669 -0.000001798 -0.000001356 40 1 -0.000000653 -0.000000761 -0.000000721 41 1 -0.000000616 0.000000007 -0.000000314 42 1 -0.000000489 0.000001240 0.000000544 43 1 0.000000069 0.000001834 0.000001072 44 1 0.000000925 0.000000682 0.000000782 45 1 0.000000824 0.000000151 0.000000330 46 1 -0.000001203 0.000000755 -0.000000166 47 1 -0.000001269 0.000001455 0.000000199 48 1 -0.000001211 0.000001227 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002748 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 0.000000699 RMS 0.000000123 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -1.73D-10 DEPred=-1.69D-11 R= 1.02D+01 Trust test= 1.02D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00168 0.00261 0.00317 0.00463 Eigenvalues --- 0.00554 0.00626 0.00870 0.00987 0.01295 Eigenvalues --- 0.01398 0.01516 0.01680 0.01724 0.01816 Eigenvalues --- 0.01952 0.01964 0.01994 0.02036 0.02110 Eigenvalues --- 0.02128 0.02147 0.02222 0.02242 0.02294 Eigenvalues --- 0.02338 0.02419 0.02633 0.02930 0.03004 Eigenvalues --- 0.03238 0.03650 0.03818 0.04256 0.04575 Eigenvalues --- 0.04639 0.04892 0.05061 0.05151 0.05264 Eigenvalues --- 0.05621 0.06145 0.06272 0.06912 0.07234 Eigenvalues --- 0.07577 0.07889 0.08442 0.08797 0.09562 Eigenvalues --- 0.10816 0.11490 0.12516 0.13086 0.13696 Eigenvalues --- 0.14151 0.14365 0.14688 0.14826 0.14979 Eigenvalues --- 0.15470 0.15543 0.15686 0.15834 0.16069 Eigenvalues --- 0.16855 0.17187 0.17967 0.18582 0.19200 Eigenvalues --- 0.19443 0.20287 0.20761 0.21105 0.21412 Eigenvalues --- 0.21569 0.22067 0.22254 0.22549 0.23087 Eigenvalues --- 0.23756 0.24287 0.24463 0.24892 0.25772 Eigenvalues --- 0.26812 0.27178 0.27940 0.28523 0.29859 Eigenvalues --- 0.30533 0.30808 0.31200 0.32251 0.33094 Eigenvalues --- 0.33754 0.34255 0.34281 0.34544 0.34728 Eigenvalues --- 0.34800 0.35148 0.35471 0.35541 0.35685 Eigenvalues --- 0.35868 0.36009 0.36343 0.36399 0.36608 Eigenvalues --- 0.36769 0.37115 0.37280 0.38623 0.39283 Eigenvalues --- 0.40282 0.41362 0.41965 0.42674 0.43936 Eigenvalues --- 0.44364 0.45580 0.45937 0.46506 0.47111 Eigenvalues --- 0.47564 0.48365 0.49222 0.49334 0.49682 Eigenvalues --- 0.50314 0.51439 0.51656 0.54392 0.58179 Eigenvalues --- 0.59784 0.63803 1.22517 Eigenvalue 1 is 2.73D-09 Eigenvector: D16 D71 D58 D91 D43 1 0.19076 0.16504 0.15974 0.15851 -0.15701 D12 D59 D14 D34 D23 1 0.15534 0.15198 0.15100 0.14524 0.14167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-9.61051567D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08713 0.11897 0.06804 0.66069 0.06518 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.752176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991758 7.925962 6.672886 2 9 0 -2.016731 10.808388 2.836412 3 9 0 2.401837 9.484249 -0.008822 4 8 0 1.073548 8.395192 4.459985 5 7 0 1.118796 11.162736 5.088451 6 7 0 2.141124 10.899716 5.933417 7 7 0 2.716628 12.529628 4.474704 8 7 0 -0.509360 7.358214 6.484859 9 7 0 3.786676 4.284832 11.984552 10 6 0 3.070460 11.743896 5.526159 11 6 0 1.482717 12.129603 4.227285 12 6 0 -0.105878 10.394606 5.141454 13 6 0 -0.065423 9.168572 4.188091 14 6 0 -1.363906 8.315547 4.368358 15 6 0 -1.368313 7.099399 3.430989 16 6 0 -1.496641 7.856815 5.797019 17 6 0 -2.208043 7.236939 8.038230 18 6 0 -0.889386 7.009069 7.764267 19 6 0 2.996920 4.748041 11.272880 20 6 0 0.111148 6.432784 8.681740 21 6 0 -0.107153 6.404037 10.064317 22 6 0 0.833377 5.849612 10.917479 23 6 0 2.017881 5.320601 10.392512 24 6 0 2.251804 5.352528 9.013687 25 6 0 1.302033 5.905758 8.169085 26 6 0 0.056819 9.654385 2.746427 27 6 0 1.182315 9.332436 1.990228 28 6 0 1.304649 9.809482 0.695282 29 6 0 0.340829 10.608753 0.103110 30 6 0 -0.787650 10.936439 0.846309 31 6 0 -0.908125 10.458269 2.139704 32 1 0 4.035975 11.799264 6.008455 33 1 0 0.825738 12.505557 3.456199 34 1 0 0.919313 7.960275 5.317115 35 1 0 -2.220490 8.950651 4.131633 36 1 0 -2.756237 7.023425 8.943607 37 1 0 -1.010055 6.833103 10.484826 38 1 0 0.659235 5.832696 11.987170 39 1 0 3.171018 4.943630 8.610107 40 1 0 1.477354 5.927341 7.100009 41 1 0 1.958707 8.715604 2.422269 42 1 0 0.471852 10.964762 -0.911451 43 1 0 -1.573590 11.558386 0.434845 44 1 0 -0.944851 11.045790 4.893638 45 1 0 -0.215958 10.058811 6.173023 46 1 0 -0.485713 6.482551 3.612152 47 1 0 -2.261914 6.493583 3.598131 48 1 0 -1.360942 7.421092 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896692 0.000000 3 F 8.727219 5.419634 0.000000 4 O 4.652292 4.243739 4.787549 0.000000 5 N 5.466607 3.876696 5.517762 2.838365 0.000000 6 N 5.978002 5.185320 6.114060 3.095700 1.352148 7 N 7.655809 5.296353 5.429128 4.448987 2.190467 8 N 2.553428 5.242808 7.427179 2.771469 4.367521 9 N 9.349801 12.646136 13.145065 8.993066 10.098483 10 C 7.255487 5.830045 6.015736 4.042054 2.082865 11 C 6.608516 3.990773 5.078118 3.763959 1.344945 12 C 4.094849 3.022547 5.800235 2.419318 1.446603 13 C 4.035061 2.885071 4.878638 1.403316 2.487913 14 C 2.848249 2.997882 5.891213 2.440476 3.845625 15 C 3.718693 3.811898 5.633279 2.949677 5.044164 16 C 1.734157 4.212775 7.180143 2.946758 4.274540 17 C 1.718466 6.312746 9.542350 4.991416 5.931352 18 C 2.540034 6.323724 8.796566 4.085673 5.333454 19 C 8.192887 11.534232 12.250004 7.963456 9.106198 20 C 3.986615 7.605369 9.491289 4.753996 6.024909 21 C 4.705211 8.676832 10.828244 6.063605 6.993384 22 C 6.079429 9.900314 11.621304 6.945279 7.892295 23 C 6.761657 10.172932 11.210313 6.748315 7.941785 24 C 6.292603 9.281461 9.924681 5.601991 7.102796 25 C 4.975588 7.967897 8.994073 4.472910 6.095876 26 C 5.262922 2.374748 3.622078 2.357029 2.981274 27 C 6.428712 3.623307 2.346590 2.643851 3.599030 28 C 7.598586 4.076004 1.343637 4.028226 4.600627 29 C 7.839991 3.615091 2.350487 4.941567 5.075998 30 C 6.918819 2.342551 3.607344 4.793813 4.656341 31 C 5.594984 1.355356 4.064570 3.683343 3.646887 32 H 8.051892 6.904994 6.651115 4.770895 3.124342 33 H 6.774440 3.368107 4.859914 4.238407 2.133845 34 H 4.139538 4.783930 5.734630 0.973455 3.216805 35 H 2.846543 2.273830 6.228483 3.356641 4.118210 36 H 2.454835 7.222925 10.621081 6.054079 6.856530 37 H 4.433101 8.678395 11.348403 6.563554 7.238688 38 H 6.778874 10.754287 12.659950 7.962196 8.729998 39 H 7.115261 9.728498 9.772144 5.791043 7.435789 40 H 4.914253 7.362846 8.002608 3.636355 5.619991 41 H 6.572547 4.511692 2.587931 2.244650 3.715162 42 H 8.874293 4.501552 2.594513 5.984735 6.037926 43 H 7.356552 2.554680 4.505875 5.763235 5.390874 44 H 4.133869 2.331837 6.137821 3.359711 2.076119 45 H 3.536095 3.864922 6.737817 2.713845 2.043653 46 H 4.210913 4.653886 5.519020 2.609274 5.163142 47 H 3.469654 4.388379 6.610958 3.934999 5.954095 48 H 4.613219 3.479317 4.914867 3.342478 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457734 6.418041 0.000000 9 N 9.114864 11.203547 7.625498 0.000000 10 C 1.319911 1.359459 5.741814 9.892494 0.000000 11 C 2.203863 1.320520 5.641912 11.270486 2.087289 12 C 2.435439 3.601307 3.344729 9.965405 3.472421 13 C 3.303312 4.372488 2.957976 9.973684 4.272761 14 C 4.627373 5.866903 2.475139 10.039002 5.723433 15 C 5.746364 6.874843 3.182908 10.375891 6.757499 16 C 4.744596 6.429256 1.302479 8.885835 6.003431 17 C 6.063120 8.060004 2.305036 7.760480 7.381447 18 C 5.260526 7.368930 1.379567 6.862785 6.565675 19 C 8.190565 10.336676 6.483221 1.159634 9.053851 20 C 5.623839 7.852337 2.463278 5.388113 6.850046 21 C 6.506168 8.760159 3.726224 4.831173 7.694557 22 C 7.214889 9.469878 4.871031 3.508440 8.295388 23 C 7.143195 9.353008 5.080212 2.595389 8.126994 24 C 6.345991 8.504657 4.247561 3.510248 7.326844 25 C 5.535513 7.715257 2.868343 4.833077 6.648026 26 C 4.006505 4.281186 4.423668 11.317547 4.601630 27 C 4.350221 4.329985 5.192401 11.495542 4.677931 28 C 5.415382 4.865892 6.543588 12.811316 5.495217 29 C 6.108863 5.333387 7.212180 13.893685 6.176479 30 C 5.870071 5.289940 6.683890 13.756045 6.118660 31 C 4.887234 4.783470 5.352544 12.532897 5.380525 32 H 2.098875 2.150930 6.372595 9.604299 1.080692 33 H 3.231962 2.147882 6.119674 12.209843 3.147005 34 H 3.242370 4.981865 1.940931 8.135439 4.357398 35 H 5.105777 6.107529 3.316850 10.932714 6.143377 36 H 6.933327 8.957769 3.347534 7.717315 8.240886 37 H 6.868959 9.080757 4.065240 5.634845 8.084236 38 H 8.032348 10.272240 5.828229 3.489523 9.083004 39 H 6.610621 8.651901 4.887952 3.492839 7.467561 40 H 5.150344 7.212366 2.524448 5.647084 6.232761 41 H 4.139056 4.397012 4.943531 10.696282 4.476682 42 H 7.045774 6.041399 8.287061 14.896859 6.985889 43 H 6.668376 5.972415 7.441552 14.663995 6.893699 44 H 3.259713 3.972872 4.039784 10.880209 4.124338 45 H 2.514035 4.193959 2.734328 9.117772 3.749466 46 H 5.639139 6.896819 3.003296 9.652997 6.632611 47 H 6.652391 7.873252 3.486005 10.573366 7.727696 48 H 6.077922 6.861596 4.185711 11.333303 6.940979 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341553 1.553607 0.000000 14 C 4.761322 2.550059 1.564036 0.000000 15 C 5.836557 3.921456 2.559726 1.535478 0.000000 16 C 5.440345 2.967216 2.521456 1.506361 2.487617 17 C 7.216867 4.772973 4.810987 3.917131 4.685161 18 C 6.660104 4.353722 4.258098 3.669366 4.360599 19 C 10.316041 8.894124 8.894565 8.911584 9.277899 20 C 7.360511 5.317590 5.263895 4.932124 5.495777 21 C 8.329510 6.337131 6.494184 6.138180 6.787864 22 C 9.198838 7.409564 7.556983 7.334839 7.902970 23 C 9.201029 7.604570 7.592224 7.529715 7.943124 24 C 8.332460 6.780516 6.574048 6.590290 6.879195 25 C 7.369307 5.594508 5.325806 5.230664 5.568221 26 C 3.217581 2.512081 1.526222 2.538033 3.004593 27 C 3.594274 3.566212 2.532648 3.629437 3.683469 28 C 4.229623 4.701106 3.806255 4.779594 4.687576 29 C 4.541553 5.062639 4.350429 5.133932 5.129474 30 C 4.243725 4.382541 3.848958 4.427864 4.662683 31 C 3.587126 3.107757 2.563075 3.125043 3.627836 32 H 3.130626 4.458666 5.201513 6.632113 7.611727 33 H 1.080525 2.857290 3.530624 4.814848 5.834469 34 H 4.346084 2.647232 1.924677 2.497889 3.087363 35 H 4.881458 2.752514 2.166793 1.092306 2.155050 36 H 8.141589 5.731111 5.870014 4.953894 5.685161 37 H 8.568760 6.484865 6.782007 6.303494 7.067947 38 H 10.027213 8.261977 8.513450 8.264620 8.883902 39 H 8.584736 7.244497 6.919458 7.065960 7.216379 40 H 6.835249 5.128257 4.622229 4.608492 4.788867 41 H 3.891020 3.804671 2.724043 3.871314 3.833888 42 H 5.365194 6.107087 5.433259 6.185850 6.097870 43 H 4.904069 5.065642 4.698152 5.102205 5.376019 44 H 2.740760 1.090564 2.189780 2.811717 4.229971 45 H 3.310525 1.090418 2.180629 2.759270 4.195806 46 H 6.011846 4.217488 2.779039 2.168627 1.091927 47 H 6.795794 4.716812 3.511152 2.172376 1.092462 48 H 5.800214 4.242998 2.824068 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226544 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596452 2.537601 1.474764 4.228481 0.000000 21 C 4.717105 3.035209 2.503634 3.719976 1.400001 22 C 5.973019 4.411914 3.775579 2.453709 2.420792 23 C 6.316866 5.203213 4.267411 1.435755 2.792726 24 C 5.537982 4.938903 3.764605 2.454498 2.420651 25 C 4.155226 3.756302 2.486662 3.721088 1.399563 26 C 3.866602 6.243142 5.750802 10.267270 6.753489 27 C 4.883228 7.243201 6.559687 10.510809 7.371005 28 C 6.139043 8.536736 7.913700 11.847681 8.752716 29 C 6.585594 8.990662 8.553623 12.890560 9.543813 30 C 5.873353 8.211427 7.955672 12.701678 9.082110 31 C 4.526573 6.845390 6.597957 11.457356 7.748657 32 H 6.796871 7.995159 7.091405 8.860788 7.165880 33 H 5.699446 7.612960 7.191138 11.224687 8.043351 34 H 2.465329 4.208092 3.188219 7.078562 3.782468 35 H 2.119893 4.265966 4.328696 9.791870 5.699093 36 H 3.490292 1.079728 2.208208 6.610727 2.939274 37 H 4.822893 2.753924 2.728914 4.585233 2.160665 38 H 6.860236 5.078121 4.649193 2.674221 3.403876 39 H 6.179575 5.875424 4.633396 2.675617 3.403750 40 H 3.776943 4.022121 2.685671 4.594854 2.150317 41 H 4.905699 7.147536 6.289740 9.754628 6.914168 42 H 7.651004 10.058593 9.631643 13.909764 10.615943 43 H 6.516169 8.768631 8.653603 13.591666 9.855020 44 H 3.360079 5.098182 4.953656 9.792546 6.061739 45 H 2.574940 3.925603 3.505208 8.033393 4.421395 46 H 2.772042 4.808918 4.204786 8.592090 5.104845 47 H 2.697990 4.502217 4.416587 9.465940 5.610543 48 H 3.440249 5.717161 5.413433 10.251437 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008943 9.046847 9.005002 7.912173 6.708800 27 C 8.684996 9.588932 9.348334 8.143245 7.066451 28 C 10.068220 10.972510 10.709576 9.484587 8.431892 29 C 10.821551 11.825506 11.689689 10.520366 9.386268 30 C 10.294533 11.398772 11.425350 10.350092 9.126751 31 C 8.937441 10.065877 10.152141 9.127178 7.871696 32 H 7.919849 8.351857 8.078721 7.333150 6.846618 33 H 9.042458 9.998618 10.057694 9.169796 8.123762 34 H 5.100141 5.985513 5.825322 4.715986 3.535711 35 H 6.793245 8.061653 8.386874 7.535407 6.162837 36 H 2.942326 4.261378 5.271730 5.279895 4.280026 37 H 1.084508 2.133702 3.385938 3.872477 3.401231 38 H 2.147358 1.083906 2.156640 3.407116 3.872505 39 H 3.872199 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872186 3.391294 2.142976 1.083572 41 H 8.246940 9.035976 8.663389 7.405604 6.430579 42 H 11.899704 12.892597 12.728956 11.540094 10.427793 43 H 11.020185 12.176584 12.286730 11.258012 10.001994 44 H 6.998824 8.151627 8.473086 7.720534 6.495920 45 H 5.339605 6.428710 6.726421 6.025638 4.851434 46 H 6.463738 7.450397 7.320614 6.160156 4.928932 47 H 6.816346 7.972978 8.115179 7.141701 5.825880 48 H 7.845058 8.947106 8.939460 7.825699 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574497 5.511330 6.296759 7.067144 7.117554 33 H 3.037136 3.513533 3.888552 3.882810 3.446256 34 H 3.197240 3.608347 4.992934 5.876642 5.635546 35 H 2.756842 4.038621 4.997270 5.053579 4.097528 36 H 7.296594 8.318245 9.606652 10.029994 9.206152 37 H 8.305461 9.122025 10.490561 11.129261 10.477970 38 H 10.017962 10.604746 11.989084 12.811830 12.339386 39 H 8.140774 8.187756 9.476513 10.605309 10.576453 40 H 5.904444 6.147485 7.491420 8.494934 8.326468 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409819 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986252 4.920863 4.979270 4.051856 45 H 3.461146 4.469738 5.690348 6.120155 5.428715 46 H 3.332319 3.678966 4.773048 5.479241 5.251492 47 H 4.011557 4.744170 5.669400 5.993669 5.430004 48 H 2.669589 3.206081 3.958823 4.274828 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419472 0.000000 33 H 2.988449 4.161548 0.000000 34 H 4.435701 4.992932 4.912367 0.000000 35 H 2.821878 7.126038 4.730018 3.499225 0.000000 36 H 7.842625 8.806696 8.543767 5.247743 5.211172 37 H 9.099082 8.376340 9.216749 5.630117 6.805309 38 H 10.992049 9.096557 10.832002 7.005989 8.928826 39 H 9.429569 7.383526 9.447002 5.001412 8.073494 40 H 7.129126 6.497501 7.548171 2.760968 5.623674 41 H 3.366816 5.165727 4.088566 3.167174 4.521378 42 H 3.386801 7.828440 4.644960 6.929805 6.061192 43 H 2.135333 7.911408 3.972718 6.557250 4.570011 44 H 2.816146 5.159377 2.707791 3.629717 2.568563 45 H 4.111730 4.597303 3.801688 2.534812 3.068133 46 H 4.260618 7.379388 6.166102 2.657943 3.061181 47 H 4.436044 8.580403 6.759998 3.902089 2.514661 48 H 3.080703 7.836376 5.637035 3.751645 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336821 0.000000 38 H 4.727215 2.458532 0.000000 39 H 6.290400 4.956415 4.301633 0.000000 40 H 4.745898 4.297045 4.956069 2.473172 0.000000 41 H 8.223260 8.795578 10.074081 7.347572 5.466933 42 H 11.094001 12.212363 13.883359 11.584455 9.516835 43 H 9.714090 11.119712 13.085307 11.536950 9.243448 44 H 5.988555 7.000884 8.948053 8.245537 6.077308 45 H 4.831430 5.443108 7.240878 6.601216 4.560225 46 H 5.819986 6.901556 8.477862 6.381184 4.040672 47 H 5.394367 7.007781 8.907629 7.552417 5.154212 48 H 6.715044 8.126551 9.938011 8.087112 5.700705 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519670 0.000000 44 H 4.468566 5.976008 4.531986 0.000000 45 H 4.538891 7.175208 6.084289 1.772637 0.000000 46 H 3.518172 6.439730 6.086284 4.761949 4.406865 47 H 4.912603 6.913845 6.011023 4.912797 4.850449 48 H 3.563294 5.176645 4.579739 4.426503 4.754073 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729775 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5502998551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5078466574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3667 3666. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 0.000001096 0.000001128 2 9 0.000000400 0.000001417 0.000000973 3 9 -0.000000724 0.000000132 -0.000000458 4 8 -0.000000347 -0.000000338 0.000000027 5 7 0.000001359 -0.000000175 0.000000315 6 7 0.000001167 -0.000000992 0.000000191 7 7 0.000001705 -0.000000976 0.000000313 8 7 -0.000000028 0.000000472 -0.000000536 9 7 -0.000000221 -0.000002715 -0.000001771 10 6 0.000001127 -0.000001216 -0.000000108 11 6 0.000000765 -0.000000044 0.000000243 12 6 0.000000950 -0.000000110 0.000000489 13 6 -0.000000098 0.000000457 0.000000369 14 6 -0.000000435 0.000000981 0.000000388 15 6 -0.000001112 0.000001369 0.000000293 16 6 -0.000000022 0.000000520 0.000000162 17 6 -0.000000041 0.000000656 0.000000147 18 6 -0.000000389 0.000000015 0.000000201 19 6 -0.000000035 -0.000002472 -0.000001099 20 6 -0.000000311 -0.000000465 -0.000000347 21 6 0.000000267 -0.000000685 -0.000000565 22 6 0.000000205 -0.000001364 -0.000000576 23 6 -0.000000341 -0.000001608 -0.000001010 24 6 -0.000000484 -0.000001411 -0.000001223 25 6 -0.000000507 -0.000001032 -0.000000744 26 6 -0.000000376 0.000000661 0.000000292 27 6 -0.000000398 0.000000232 -0.000000289 28 6 -0.000000816 0.000000584 0.000000458 29 6 -0.000000435 0.000001206 0.000000458 30 6 -0.000000073 0.000001364 0.000000737 31 6 -0.000000054 0.000001244 0.000000678 32 1 0.000001461 -0.000001623 -0.000000182 33 1 0.000001260 0.000000240 0.000000709 34 1 -0.000000222 -0.000000156 -0.000000272 35 1 -0.000000152 0.000001337 0.000000682 36 1 0.000000257 0.000000671 0.000000402 37 1 0.000000546 -0.000000451 0.000000041 38 1 0.000000475 -0.000001437 -0.000000714 39 1 -0.000000782 -0.000001901 -0.000001389 40 1 -0.000000688 -0.000000778 -0.000000919 41 1 -0.000000693 -0.000000086 -0.000000352 42 1 -0.000000494 0.000001263 0.000000420 43 1 0.000000050 0.000001803 0.000001150 44 1 0.000000844 0.000000649 0.000000829 45 1 0.000000863 0.000000204 0.000000267 46 1 -0.000001182 0.000000597 -0.000000212 47 1 -0.000001339 0.000001465 0.000000202 48 1 -0.000001177 0.000001402 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000517 RMS 0.000000119 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 3.27D-11 DEPred=-1.75D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00229 0.00371 0.00452 0.00522 Eigenvalues --- 0.00610 0.00786 0.00906 0.01309 0.01372 Eigenvalues --- 0.01522 0.01543 0.01706 0.01770 0.01827 Eigenvalues --- 0.01896 0.01990 0.02000 0.02058 0.02083 Eigenvalues --- 0.02115 0.02197 0.02221 0.02232 0.02314 Eigenvalues --- 0.02378 0.02560 0.02619 0.02892 0.03064 Eigenvalues --- 0.03201 0.03542 0.03803 0.04220 0.04499 Eigenvalues --- 0.04665 0.05092 0.05225 0.05258 0.05458 Eigenvalues --- 0.05766 0.06078 0.06523 0.06693 0.07344 Eigenvalues --- 0.07652 0.08062 0.08212 0.08868 0.09455 Eigenvalues --- 0.11252 0.12014 0.12726 0.13436 0.13730 Eigenvalues --- 0.13811 0.14355 0.14603 0.14966 0.15240 Eigenvalues --- 0.15367 0.15516 0.15754 0.15809 0.16162 Eigenvalues --- 0.17025 0.17568 0.18466 0.18669 0.19073 Eigenvalues --- 0.20386 0.20471 0.21004 0.21301 0.21532 Eigenvalues --- 0.22060 0.22294 0.22462 0.22758 0.23290 Eigenvalues --- 0.23567 0.24604 0.24688 0.25402 0.26152 Eigenvalues --- 0.26887 0.27423 0.27729 0.29443 0.30326 Eigenvalues --- 0.30831 0.31090 0.32465 0.32625 0.33573 Eigenvalues --- 0.33845 0.33900 0.34275 0.34458 0.34697 Eigenvalues --- 0.34831 0.35222 0.35484 0.35571 0.35705 Eigenvalues --- 0.35845 0.36211 0.36228 0.36422 0.36608 Eigenvalues --- 0.36949 0.37257 0.37838 0.38898 0.39560 Eigenvalues --- 0.40985 0.41545 0.42575 0.42866 0.44025 Eigenvalues --- 0.45087 0.45572 0.46344 0.47153 0.47590 Eigenvalues --- 0.48028 0.48510 0.49188 0.49531 0.50091 Eigenvalues --- 0.50617 0.52353 0.52860 0.54238 0.58454 Eigenvalues --- 0.60528 0.64008 1.22885 Eigenvalue 1 is 5.13D-09 Eigenvector: D39 D42 D32 D25 D50 1 0.18541 0.18186 0.18008 0.17326 -0.16739 D45 D40 D41 D30 D43 1 0.16202 0.16064 0.15905 0.15733 0.15709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-7.67076069D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.07451 0.03641 -0.08399 -0.00068 0.97374 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 0.00001 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D111 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D112 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D113 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D115 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D116 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D121 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00000 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.571323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991763 7.925966 6.672889 2 9 0 -2.016731 10.808378 2.836408 3 9 0 2.401835 9.484215 -0.008817 4 8 0 1.073539 8.395190 4.459997 5 7 0 1.118787 11.162726 5.088472 6 7 0 2.141097 10.899698 5.933458 7 7 0 2.716642 12.529606 4.474754 8 7 0 -0.509369 7.358207 6.484846 9 7 0 3.786708 4.284874 11.984529 10 6 0 3.070446 11.743872 5.526217 11 6 0 1.482732 12.129593 4.227314 12 6 0 -0.105893 10.394604 5.141455 13 6 0 -0.065430 9.168570 4.188094 14 6 0 -1.363918 8.315550 4.368352 15 6 0 -1.368325 7.099412 3.430971 16 6 0 -1.496653 7.856811 5.797011 17 6 0 -2.208042 7.236945 8.038230 18 6 0 -0.889388 7.009067 7.764256 19 6 0 2.996947 4.748074 11.272857 20 6 0 0.111150 6.432788 8.681725 21 6 0 -0.107139 6.404057 10.064304 22 6 0 0.833397 5.849639 10.917465 23 6 0 2.017897 5.320623 10.392493 24 6 0 2.251808 5.352533 9.013666 25 6 0 1.302029 5.905754 8.169066 26 6 0 0.056821 9.654381 2.746430 27 6 0 1.182316 9.332423 1.990234 28 6 0 1.304653 9.809464 0.695287 29 6 0 0.340838 10.608738 0.103112 30 6 0 -0.787642 10.936429 0.846308 31 6 0 -0.908123 10.458262 2.139703 32 1 0 4.035952 11.799233 6.008531 33 1 0 0.825767 12.505560 3.456224 34 1 0 0.919300 7.960271 5.317125 35 1 0 -2.220498 8.950658 4.131629 36 1 0 -2.756233 7.023436 8.943610 37 1 0 -1.010035 6.833129 10.484816 38 1 0 0.659266 5.832735 11.987158 39 1 0 3.171017 4.943628 8.610083 40 1 0 1.477342 5.927326 7.099989 41 1 0 1.958704 8.715588 2.422278 42 1 0 0.471864 10.964746 -0.911449 43 1 0 -1.573579 11.558378 0.434840 44 1 0 -0.944860 11.045794 4.893629 45 1 0 -0.215987 10.058806 6.173020 46 1 0 -0.485733 6.482549 3.612135 47 1 0 -2.261935 6.493605 3.598096 48 1 0 -1.360938 7.421115 2.387159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896690 0.000000 3 F 8.727213 5.419635 0.000000 4 O 4.652284 4.243736 4.787552 0.000000 5 N 5.466591 3.876704 5.517787 2.838360 0.000000 6 N 5.977967 5.185325 6.114099 3.095695 1.352147 7 N 7.655794 5.296379 5.429173 4.448978 2.190468 8 N 2.553427 5.242797 7.427159 2.771452 4.367507 9 N 9.349798 12.646111 13.145013 8.993028 10.098428 10 C 7.255456 5.830060 6.015787 4.042046 2.082864 11 C 6.608511 3.990799 5.078148 3.763954 1.344946 12 C 4.094839 3.022541 5.800243 2.419319 1.446603 13 C 4.035058 2.885065 4.878637 1.403318 2.487913 14 C 2.848253 2.997868 5.891205 2.440480 3.845623 15 C 3.718706 3.811871 5.633253 2.949684 5.044161 16 C 1.734156 4.212766 7.180132 2.946752 4.274533 17 C 1.718465 6.312740 9.542335 4.991398 5.931325 18 C 2.540032 6.323714 8.796544 4.085652 5.333430 19 C 8.192884 11.534207 12.249954 7.963417 9.106145 20 C 3.986611 7.605353 9.491258 4.753967 6.024875 21 C 4.705205 8.676812 10.828208 6.063568 6.993335 22 C 6.079424 9.900293 11.621264 6.945241 7.892243 23 C 6.761653 10.172910 11.210270 6.748279 7.941738 24 C 6.292601 9.281443 9.924641 5.601961 7.102762 25 C 4.975585 7.967881 8.994039 4.472884 6.095851 26 C 5.262923 2.374747 3.622077 2.357031 2.981281 27 C 6.428710 3.623307 2.346588 2.643855 3.599045 28 C 7.598584 4.076006 1.343636 4.028229 4.600646 29 C 7.839992 3.615093 2.350487 4.941568 5.076014 30 C 6.918821 2.342554 3.607344 4.793814 4.656355 31 C 5.594985 1.355356 4.064570 3.683343 3.646899 32 H 8.051853 6.905008 6.651174 4.770886 3.124340 33 H 6.774448 3.368144 4.859941 4.238407 2.133845 34 H 4.139527 4.783927 5.734630 0.973454 3.216800 35 H 2.846550 2.273816 6.228479 3.356644 4.118206 36 H 2.454833 7.222919 10.621067 6.054060 6.856500 37 H 4.433094 8.678375 11.348368 6.563517 7.238634 38 H 6.778870 10.754264 12.659908 7.962156 8.729939 39 H 7.115259 9.728481 9.772104 5.791019 7.435764 40 H 4.914252 7.362834 8.002579 3.636339 5.619980 41 H 6.572543 4.511691 2.587929 2.244654 3.715177 42 H 8.874294 4.501555 2.594514 5.984737 6.037943 43 H 7.356556 2.554684 4.505875 5.763236 5.390887 44 H 4.133873 2.331831 6.137824 3.359714 2.076120 45 H 3.536072 3.864909 6.737823 2.713843 2.043650 46 H 4.210920 4.653869 5.518999 2.609290 5.163149 47 H 3.469677 4.388344 6.610926 3.935008 5.954091 48 H 4.613236 3.479287 4.914829 3.342479 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457708 6.418021 0.000000 9 N 9.114790 11.203454 7.625494 0.000000 10 C 1.319911 1.359460 5.741786 9.892395 0.000000 11 C 2.203863 1.320519 5.641900 11.270417 2.087286 12 C 2.435437 3.601309 3.344727 9.965380 3.472419 13 C 3.303311 4.372490 2.957966 9.973658 4.272760 14 C 4.627365 5.866904 2.475137 10.038996 5.723428 15 C 5.746360 6.874842 3.182912 10.375902 6.757496 16 C 4.744576 6.429248 1.302479 8.885832 6.003413 17 C 6.063071 8.059971 2.305037 7.760478 7.381398 18 C 5.260482 7.368896 1.379567 6.862784 6.565629 19 C 8.190491 10.336587 6.483216 1.159635 9.053754 20 C 5.623784 7.852286 2.463275 5.388114 6.849984 21 C 6.506093 8.760089 3.726219 4.831174 7.694472 22 C 7.214811 9.469799 4.871027 3.508442 8.295295 23 C 7.143126 9.352931 5.080209 2.595390 8.126908 24 C 6.345942 8.504597 4.247559 3.510248 7.326779 25 C 5.535473 7.715212 2.868341 4.833077 6.647975 26 C 4.006515 4.281199 4.423657 11.317514 4.601643 27 C 4.350244 4.330008 5.192385 11.495500 4.677958 28 C 5.415411 4.865928 6.543571 12.811271 5.495256 29 C 6.108888 5.333425 7.212166 13.893644 6.176516 30 C 5.870090 5.289975 6.683878 13.756011 6.118689 31 C 4.887247 4.783497 5.352533 12.532866 5.380546 32 H 2.098874 2.150929 6.372561 9.604180 1.080691 33 H 3.231961 2.147880 6.119672 12.209784 3.147002 34 H 3.242358 4.981853 1.940914 8.135406 4.357383 35 H 5.105767 6.107533 3.316850 10.932708 6.143371 36 H 6.933272 8.957731 3.347535 7.717317 8.240830 37 H 6.868878 9.080684 4.065235 5.634846 8.084147 38 H 8.032261 10.272151 5.828225 3.489524 9.082900 39 H 6.610585 8.651848 4.887951 3.492837 7.467508 40 H 5.150325 7.212338 2.524448 5.647083 6.232731 41 H 4.139080 4.397029 4.943513 10.696236 4.476708 42 H 7.045802 6.041440 8.287046 14.896816 6.985930 43 H 6.668394 5.972452 7.441542 14.663964 6.893729 44 H 3.259711 3.972877 4.039792 10.880194 4.124337 45 H 2.514027 4.193957 2.734327 9.117757 3.749459 46 H 5.639147 6.896826 3.003298 9.653005 6.632619 47 H 6.652388 7.873251 3.486022 10.573402 7.727694 48 H 6.077913 6.861588 4.185710 11.333304 6.940971 11 12 13 14 15 11 C 0.000000 12 C 2.523800 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761327 2.550056 1.564036 0.000000 15 C 5.836558 3.921452 2.559724 1.535478 0.000000 16 C 5.440344 2.967214 2.521453 1.506362 2.487623 17 C 7.216848 4.772960 4.810978 3.917133 4.685176 18 C 6.660083 4.353713 4.258086 3.669365 4.360608 19 C 10.315975 8.894100 8.894538 8.911577 9.277907 20 C 7.360476 5.317576 5.263877 4.932120 5.495785 21 C 8.329459 6.337106 6.494160 6.138173 6.787873 22 C 9.198781 7.409538 7.556958 7.334833 7.902980 23 C 9.200973 7.604549 7.592200 7.529709 7.943133 24 C 8.332418 6.780505 6.574030 6.590287 6.879202 25 C 7.369276 5.594502 5.325791 5.230661 5.568227 26 C 3.217594 2.512081 1.526222 2.538031 3.004581 27 C 3.594292 3.566217 2.532648 3.629433 3.683454 28 C 4.229649 4.701111 3.806255 4.779588 4.687554 29 C 4.541582 5.062640 4.350427 5.133925 5.129450 30 C 4.243754 4.382539 3.848955 4.427855 4.662658 31 C 3.587151 3.107755 2.563073 3.125035 3.627814 32 H 3.130623 4.458663 5.201510 6.632106 7.611724 33 H 1.080525 2.857294 3.530633 4.814861 5.834476 34 H 4.346078 2.647237 1.924680 2.497895 3.087375 35 H 4.881465 2.752505 2.166793 1.092305 2.155049 36 H 8.141567 5.731096 5.870004 4.953895 5.685178 37 H 8.568707 6.484835 6.781981 6.303486 7.067957 38 H 10.027147 8.261946 8.513423 8.264613 8.883914 39 H 8.584699 7.244492 6.919444 7.065959 7.216386 40 H 6.835232 5.128261 4.622222 4.608493 4.788872 41 H 3.891033 3.804679 2.724044 3.871312 3.833876 42 H 5.365223 6.107088 5.433257 6.185842 6.097845 43 H 4.904099 5.065639 4.698150 5.102197 5.375994 44 H 2.740766 1.090565 2.189783 2.811719 4.229967 45 H 3.310525 1.090416 2.180623 2.759260 4.195799 46 H 6.011855 4.217496 2.779044 2.168632 1.091929 47 H 6.795794 4.716808 3.511150 2.172375 1.092462 48 H 5.800207 4.242986 2.824059 2.173741 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431742 0.000000 18 C 2.226543 1.365956 0.000000 19 C 7.735733 6.614318 5.703154 0.000000 20 C 3.596449 2.537599 1.474762 4.228481 0.000000 21 C 4.717100 3.035205 2.503631 3.719977 1.400000 22 C 5.973015 4.411911 3.775577 2.453711 2.420792 23 C 6.316863 5.203210 4.267408 1.435755 2.792726 24 C 5.537981 4.938901 3.764604 2.454495 2.420651 25 C 4.155224 3.756299 2.486660 3.721087 1.399562 26 C 3.866598 6.243136 5.750789 10.267236 6.753469 27 C 4.883222 7.243190 6.559670 10.510767 7.370979 28 C 6.139035 8.536726 7.913682 11.847637 8.752690 29 C 6.585588 8.990655 8.553609 12.890520 9.543790 30 C 5.873347 8.211423 7.955661 12.701645 9.082091 31 C 4.526568 6.845384 6.597946 11.457326 7.748639 32 H 6.796848 7.995099 7.091349 8.860672 7.165806 33 H 5.699455 7.612955 7.191129 11.224632 8.043326 34 H 2.465324 4.208073 3.188196 7.078528 3.782439 35 H 2.119894 4.265970 4.328696 9.791863 5.699090 36 H 3.490292 1.079728 2.208210 6.610730 2.939275 37 H 4.822887 2.753919 2.728911 4.585234 2.160664 38 H 6.860232 5.078119 4.649191 2.674223 3.403877 39 H 6.179575 5.875423 4.633395 2.675613 3.403750 40 H 3.776944 4.022120 2.685671 4.594852 2.150317 41 H 4.905692 7.147522 6.289720 9.754582 6.914138 42 H 7.650997 10.058586 9.631629 13.909722 10.615920 43 H 6.516164 8.768629 8.653594 13.591636 9.855004 44 H 3.360087 5.098183 4.953659 9.792531 6.061737 45 H 2.574931 3.925581 3.505197 8.033377 4.421383 46 H 2.772045 4.808927 4.204791 8.592096 5.104849 47 H 2.698002 4.502249 4.416614 9.465974 5.610572 48 H 3.440253 5.717177 5.413439 10.251436 6.539526 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788221 2.425584 1.398891 0.000000 25 C 2.413708 2.788630 2.408001 1.386175 0.000000 26 C 8.008918 9.046819 9.004973 7.912149 6.708780 27 C 8.684965 9.588898 9.348298 8.143214 7.066425 28 C 10.068189 10.972475 10.709538 9.484553 8.431864 29 C 10.821523 11.825475 11.689655 10.520336 9.386243 30 C 10.294510 11.398746 11.425322 10.350067 9.126731 31 C 8.937418 10.065852 10.152116 9.127157 7.871678 32 H 7.919748 8.351746 8.078617 7.333073 6.846557 33 H 9.042420 9.998572 10.057649 9.169763 8.123740 34 H 5.100106 5.985478 5.825290 4.715961 3.535688 35 H 6.793239 8.061647 8.386868 7.535404 6.162835 36 H 2.942327 4.261378 5.271731 5.279896 4.280026 37 H 1.084507 2.133701 3.385937 3.872476 3.401230 38 H 2.147359 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156106 1.083987 2.147859 40 H 3.394852 3.872186 3.391293 2.142976 1.083572 41 H 8.246905 9.035938 8.663349 7.405568 6.430550 42 H 11.899676 12.892565 12.728921 11.540062 10.427768 43 H 11.020165 12.176561 12.286705 11.257990 10.001976 44 H 6.998812 8.151614 8.473075 7.720532 6.495922 45 H 5.339581 6.428689 6.726408 6.025636 4.851434 46 H 6.463743 7.450404 7.320620 6.160162 4.928936 47 H 6.816378 7.973012 8.115212 7.141730 5.825906 48 H 7.845061 8.947109 8.939461 7.825699 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428640 1.385082 0.000000 30 C 2.442792 2.786061 2.381294 1.390392 0.000000 31 C 1.394797 2.379031 2.720966 2.393794 1.384208 32 H 5.574511 5.511360 6.296803 7.067185 7.117586 33 H 3.037154 3.513552 3.888578 3.882840 3.446291 34 H 3.197242 3.608349 4.992935 5.876643 5.635546 35 H 2.756843 4.038621 4.997268 5.053575 4.097524 36 H 7.296587 8.318234 9.606642 10.029987 9.206148 37 H 8.305436 9.121995 10.490530 11.129235 10.477947 38 H 10.017932 10.604710 11.989046 12.811797 12.339359 39 H 8.140752 8.187726 9.476480 10.605279 10.576429 40 H 5.904430 6.147464 7.491396 8.494912 8.326451 41 H 2.145592 1.081631 2.146356 3.402945 3.867587 42 H 3.907608 3.404260 2.147049 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747700 3.986254 4.920864 4.979266 4.051850 45 H 3.461141 4.469740 5.690349 6.120152 5.428709 46 H 3.332316 3.678958 4.773033 5.479224 5.251476 47 H 4.011543 4.744152 5.669372 5.993636 5.429970 48 H 2.669568 3.206055 3.958790 4.274793 3.880764 31 32 33 34 35 31 C 0.000000 32 H 6.419494 0.000000 33 H 2.988482 4.161544 0.000000 34 H 4.435701 4.992914 4.912368 0.000000 35 H 2.821873 7.126030 4.730035 3.499229 0.000000 36 H 7.842620 8.806628 8.543759 5.247723 5.211176 37 H 9.099059 8.376234 9.216710 5.630081 6.805302 38 H 10.992023 9.096432 10.831950 7.005951 8.928819 39 H 9.429549 7.383462 9.446972 5.001393 8.073493 40 H 7.129113 6.497465 7.548160 2.760955 5.623675 41 H 3.366817 5.165756 4.088578 3.167176 4.521379 42 H 3.386801 7.828487 4.644989 6.929806 6.061188 43 H 2.135333 7.911439 3.972754 6.557250 4.570006 44 H 2.816141 5.159376 2.707798 3.629724 2.568558 45 H 4.111722 4.597295 3.801689 2.534814 3.068116 46 H 4.260606 7.379395 6.166116 2.657963 3.061184 47 H 4.436015 8.580400 6.760003 3.902106 2.514654 48 H 3.080672 7.836368 5.637034 3.751650 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.336823 0.000000 38 H 4.727218 2.458533 0.000000 39 H 6.290400 4.956414 4.301632 0.000000 40 H 4.745899 4.297044 4.956069 2.473173 0.000000 41 H 8.223246 8.795544 10.074041 7.347538 5.466909 42 H 11.093995 12.212336 13.883325 11.584424 9.516812 43 H 9.714089 11.119693 13.085282 11.536928 9.243434 44 H 5.988554 7.000869 8.948036 8.245538 6.077318 45 H 4.831407 5.443077 7.240852 6.601221 4.560236 46 H 5.819996 6.901561 8.477870 6.381190 4.040675 47 H 5.394401 7.007813 8.907666 7.552444 5.154233 48 H 6.715061 8.126556 9.938015 8.087110 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468570 5.976003 4.531979 0.000000 45 H 4.538896 7.175205 6.084282 1.772637 0.000000 46 H 3.518166 6.439712 6.086267 4.761956 4.406870 47 H 4.912591 6.913810 6.010986 4.912792 4.850443 48 H 3.563273 5.176611 4.579706 4.426490 4.754059 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322637 0.0729780 0.0655161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5526333997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5101801956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000013 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3004 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2909 1511. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000202 0.000001437 0.000000437 2 9 0.000000520 0.000001954 0.000000370 3 9 -0.000000045 0.000000425 -0.000000708 4 8 -0.000000917 0.000000845 -0.000001819 5 7 0.000001428 0.000000776 0.000000122 6 7 0.000001353 -0.000000540 -0.000000063 7 7 0.000001912 -0.000000781 0.000001849 8 7 -0.000000911 0.000000404 0.000000137 9 7 -0.000001351 -0.000001999 -0.000002998 10 6 0.000002207 -0.000001623 -0.000000571 11 6 -0.000001312 -0.000000954 -0.000000265 12 6 0.000001479 0.000000221 -0.000000570 13 6 0.000000354 0.000000643 0.000000831 14 6 0.000000817 0.000000170 0.000000532 15 6 -0.000000810 0.000000239 0.000000973 16 6 0.000000202 0.000000466 -0.000000485 17 6 -0.000000650 0.000000384 -0.000000411 18 6 0.000000088 0.000000538 0.000000014 19 6 0.000000882 -0.000003364 0.000000667 20 6 0.000000016 -0.000000661 0.000000141 21 6 0.000000531 -0.000001344 0.000000552 22 6 0.000000852 -0.000001257 -0.000001208 23 6 -0.000000573 -0.000001588 -0.000001066 24 6 -0.000001390 -0.000001013 -0.000001517 25 6 0.000000682 -0.000001353 -0.000000726 26 6 -0.000000389 0.000000045 0.000000167 27 6 -0.000000403 0.000000262 0.000000637 28 6 -0.000001629 0.000000693 -0.000000097 29 6 -0.000000537 0.000001166 0.000000575 30 6 -0.000000279 0.000001378 0.000000921 31 6 0.000000558 0.000001531 0.000000549 32 1 0.000002079 -0.000001701 0.000000128 33 1 0.000001210 -0.000000099 0.000000356 34 1 -0.000000812 -0.000000368 0.000000312 35 1 -0.000000400 0.000001407 0.000000790 36 1 0.000000450 0.000000561 0.000000655 37 1 0.000000206 -0.000000326 0.000000109 38 1 0.000000236 -0.000001435 -0.000000497 39 1 -0.000000390 -0.000001864 -0.000001655 40 1 -0.000000764 -0.000000827 -0.000001153 41 1 -0.000000681 -0.000000084 -0.000000264 42 1 -0.000000527 0.000001141 0.000000373 43 1 -0.000000007 0.000001828 0.000001076 44 1 0.000001130 0.000000301 0.000000883 45 1 0.000000514 0.000000188 0.000001739 46 1 -0.000002019 0.000001483 -0.000000099 47 1 -0.000001329 0.000001218 0.000000177 48 1 -0.000001378 0.000001474 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003364 RMS 0.000001029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001886 RMS 0.000000425 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= 2.22D-10 DEPred=-1.57D-11 R=-1.42D+01 Trust test=-1.42D+01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00249 0.00365 0.00413 0.00586 Eigenvalues --- 0.00654 0.00791 0.00922 0.01212 0.01386 Eigenvalues --- 0.01438 0.01524 0.01650 0.01757 0.01846 Eigenvalues --- 0.01883 0.01948 0.01985 0.02070 0.02102 Eigenvalues --- 0.02141 0.02164 0.02202 0.02234 0.02314 Eigenvalues --- 0.02371 0.02477 0.02587 0.02816 0.02972 Eigenvalues --- 0.03157 0.03194 0.03883 0.04039 0.04392 Eigenvalues --- 0.04479 0.05049 0.05164 0.05232 0.05323 Eigenvalues --- 0.05405 0.05732 0.06064 0.06172 0.07152 Eigenvalues --- 0.07723 0.07944 0.08355 0.08849 0.09871 Eigenvalues --- 0.10929 0.11208 0.12875 0.13109 0.13621 Eigenvalues --- 0.13910 0.14130 0.14360 0.14821 0.15369 Eigenvalues --- 0.15434 0.15528 0.15722 0.15921 0.16272 Eigenvalues --- 0.16957 0.17411 0.18756 0.18849 0.19245 Eigenvalues --- 0.19837 0.20843 0.21055 0.21369 0.21528 Eigenvalues --- 0.21823 0.21937 0.22195 0.22709 0.23314 Eigenvalues --- 0.23595 0.24450 0.24585 0.25212 0.25708 Eigenvalues --- 0.26999 0.27278 0.28733 0.29358 0.30000 Eigenvalues --- 0.30431 0.31099 0.31941 0.33156 0.33797 Eigenvalues --- 0.33948 0.34209 0.34243 0.34398 0.34795 Eigenvalues --- 0.34934 0.35188 0.35507 0.35618 0.35699 Eigenvalues --- 0.35944 0.36039 0.36149 0.36398 0.36546 Eigenvalues --- 0.36793 0.36983 0.37810 0.38410 0.40762 Eigenvalues --- 0.40939 0.41466 0.41959 0.42953 0.44620 Eigenvalues --- 0.45078 0.45421 0.46117 0.46362 0.47425 Eigenvalues --- 0.48011 0.48992 0.49221 0.49505 0.49603 Eigenvalues --- 0.50543 0.51978 0.52886 0.54055 0.58319 Eigenvalues --- 0.60699 0.63734 1.24088 Eigenvalue 1 is 2.58D-07 Eigenvector: D19 D18 D6 D7 D5 1 -0.27514 -0.26763 0.22410 0.22045 0.21910 D17 D61 D62 D60 D16 1 -0.19804 0.17476 0.17334 0.17226 -0.15183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-8.34411308D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11030 1.06951 -0.30839 0.15283 -0.02425 Iteration 1 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00001 0.00001 3.27709 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00001 0.00001 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 -0.00002 -0.00002 2.73367 R10 2.49427 0.00000 0.00000 -0.00001 -0.00001 2.49426 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60699 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 -0.00003 -0.00003 2.93586 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00001 2.06059 R21 2.95560 0.00000 0.00000 -0.00001 -0.00001 2.95559 R22 2.88414 0.00000 0.00000 -0.00001 0.00000 2.88414 R23 2.90163 0.00000 0.00000 -0.00002 -0.00002 2.90162 R24 2.84661 0.00000 0.00000 -0.00001 -0.00001 2.84660 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R26 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 -0.00002 -0.00001 2.78688 R32 2.71318 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R34 2.64479 0.00000 0.00000 -0.00002 -0.00002 2.64477 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04942 0.00000 0.00000 0.00001 0.00001 2.04943 R37 2.64460 0.00000 0.00000 0.00001 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 -0.00001 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00001 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 -0.00001 -0.00001 2.61742 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00001 0.00000 1.86318 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00001 0.00000 2.11051 A5 2.25785 0.00000 0.00000 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 -0.00001 -0.00001 1.78760 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00001 0.00001 2.00982 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 -0.00001 -0.00001 2.15087 A12 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92904 A13 2.14425 0.00000 0.00000 0.00001 0.00001 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00001 0.00001 1.90277 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 -0.00003 -0.00003 1.93026 A19 1.91785 0.00000 0.00000 0.00003 0.00003 1.91788 A20 1.89778 0.00000 0.00000 -0.00001 -0.00001 1.89777 A21 1.91468 0.00000 0.00000 0.00002 0.00002 1.91470 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 -0.00001 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 0.00001 0.00001 1.94336 A28 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A29 1.88489 0.00000 0.00000 -0.00001 -0.00002 1.88488 A30 1.91510 0.00000 -0.00001 -0.00001 -0.00001 1.91508 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00002 0.00002 1.88970 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92640 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 -0.00001 -0.00001 2.14461 A41 2.15393 0.00000 0.00000 0.00001 0.00002 2.15395 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00002 0.00002 2.11061 A44 2.24635 0.00000 0.00000 -0.00001 -0.00002 2.24633 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08169 0.00000 0.00000 -0.00001 -0.00001 2.08168 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00001 0.00001 2.11369 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A53 2.07680 0.00000 0.00000 -0.00001 -0.00001 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08875 A61 2.09458 0.00000 0.00000 -0.00001 -0.00001 2.09457 A62 2.09986 0.00000 0.00000 0.00001 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 -0.00001 2.08468 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 -0.00001 0.00000 2.13996 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00001 0.00001 2.10173 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00001 0.00001 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06263 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00001 0.00001 2.11928 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00001 0.00001 2.11890 A80 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14081 0.00000 0.00000 -0.00002 -0.00001 3.14080 A85 3.14274 0.00000 0.00000 0.00004 0.00004 3.14277 D1 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D2 3.12824 0.00000 -0.00001 -0.00001 -0.00002 3.12822 D3 0.00821 0.00000 0.00000 0.00001 0.00002 0.00822 D4 -3.11210 0.00000 0.00000 0.00000 0.00000 -3.11210 D5 1.24441 0.00000 0.00000 -0.00009 -0.00009 1.24432 D6 -0.87051 0.00000 0.00000 -0.00009 -0.00009 -0.87061 D7 -2.97053 0.00000 0.00000 -0.00009 -0.00009 -2.97063 D8 0.00567 0.00000 0.00000 0.00001 0.00001 0.00567 D9 3.08520 0.00000 0.00000 0.00005 0.00004 3.08524 D10 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D11 3.14066 0.00000 -0.00001 0.00003 0.00002 3.14068 D12 -3.07973 0.00000 0.00000 -0.00004 -0.00004 -3.07977 D13 0.06794 0.00000 0.00000 -0.00002 -0.00002 0.06791 D14 -1.59320 0.00000 0.00000 0.00003 0.00003 -1.59317 D15 2.54809 0.00000 0.00001 0.00005 0.00006 2.54815 D16 0.50351 0.00000 0.00001 0.00006 0.00007 0.50358 D17 1.47274 0.00000 0.00000 0.00008 0.00007 1.47282 D18 -0.66915 0.00000 0.00000 0.00010 0.00010 -0.66904 D19 -2.71373 0.00000 0.00000 0.00011 0.00011 -2.71361 D20 -0.00272 0.00000 0.00000 -0.00001 -0.00001 -0.00272 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00129 0.00000 -0.00001 0.00001 0.00001 -0.00128 D23 -3.13589 0.00000 0.00000 0.00000 -0.00001 -3.13589 D24 0.00491 0.00000 0.00001 -0.00001 0.00000 0.00490 D25 3.14015 0.00000 0.00001 -0.00004 -0.00003 3.14012 D26 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D27 -3.13633 0.00000 0.00001 0.00000 0.00001 -3.13633 D28 0.01484 0.00000 0.00000 0.00001 0.00002 0.01486 D29 -3.13714 0.00000 0.00000 -0.00002 -0.00003 -3.13717 D30 0.94169 0.00000 0.00001 0.00003 0.00004 0.94174 D31 3.06485 0.00000 0.00001 0.00004 0.00005 3.06490 D32 -1.10222 0.00000 0.00001 0.00003 0.00004 -1.10218 D33 3.06788 0.00000 0.00000 0.00003 0.00004 3.06792 D34 -1.09214 0.00000 0.00000 0.00004 0.00004 -1.09210 D35 1.02397 0.00000 0.00001 0.00003 0.00003 1.02400 D36 -1.11997 0.00000 0.00000 0.00002 0.00002 -1.11994 D37 1.00319 0.00000 0.00000 0.00003 0.00003 1.00322 D38 3.11930 0.00000 0.00000 0.00001 0.00002 3.11932 D39 -1.03721 0.00000 0.00001 0.00003 0.00004 -1.03717 D40 1.09452 0.00000 0.00001 0.00002 0.00003 1.09455 D41 -3.12575 0.00000 0.00001 0.00003 0.00004 -3.12571 D42 3.13163 0.00000 0.00001 0.00001 0.00002 3.13164 D43 -1.01983 0.00000 0.00001 0.00000 0.00001 -1.01982 D44 1.04308 0.00000 0.00001 0.00001 0.00002 1.04311 D45 1.02735 0.00000 0.00001 0.00003 0.00004 1.02738 D46 -3.12411 0.00000 0.00001 0.00002 0.00003 -3.12408 D47 -1.06120 0.00000 0.00001 0.00003 0.00004 -1.06116 D48 -0.03121 0.00000 -0.00001 0.00000 0.00000 -0.03121 D49 -3.13942 0.00000 0.00000 -0.00002 -0.00002 -3.13944 D50 2.04158 0.00000 -0.00001 0.00002 0.00001 2.04160 D51 -1.06663 0.00000 0.00000 0.00000 0.00000 -1.06663 D52 -2.13256 0.00000 0.00000 0.00000 0.00000 -2.13256 D53 1.04241 0.00000 0.00001 -0.00002 -0.00001 1.04240 D54 1.00486 0.00000 -0.00001 -0.00004 -0.00005 1.00481 D55 3.10198 0.00000 -0.00001 -0.00004 -0.00006 3.10193 D56 -1.08959 0.00000 -0.00001 -0.00004 -0.00006 -1.08964 D57 -1.13363 0.00000 -0.00002 -0.00004 -0.00005 -1.13369 D58 0.96349 0.00000 -0.00002 -0.00004 -0.00006 0.96343 D59 3.05510 0.00000 -0.00002 -0.00004 -0.00006 3.05505 D60 3.08273 0.00000 -0.00001 -0.00006 -0.00007 3.08267 D61 -1.10333 0.00000 -0.00001 -0.00006 -0.00007 -1.10340 D62 0.98828 0.00000 -0.00001 -0.00006 -0.00007 0.98822 D63 2.36779 0.00000 0.00001 0.00000 0.00001 2.36779 D64 -0.78837 0.00000 0.00000 0.00000 0.00000 -0.78838 D65 -1.76713 0.00000 0.00001 0.00000 0.00001 -1.76712 D66 1.35989 0.00000 0.00000 0.00000 0.00000 1.35990 D67 0.30781 0.00000 0.00001 0.00001 0.00002 0.30782 D68 -2.84835 0.00000 0.00000 0.00001 0.00000 -2.84835 D69 -0.01459 0.00000 0.00000 -0.00002 -0.00002 -0.01461 D70 3.13828 0.00000 0.00000 0.00002 0.00002 3.13830 D71 3.10360 0.00000 0.00000 0.00000 0.00000 3.10360 D72 -0.02671 0.00000 0.00001 0.00003 0.00004 -0.02666 D73 2.83211 0.00000 0.00001 -0.00001 0.00000 2.83211 D74 -0.30780 0.00000 0.00000 0.00003 0.00003 -0.30778 D75 -0.32128 0.00000 0.00000 -0.00005 -0.00005 -0.32133 D76 2.82199 0.00000 0.00000 -0.00001 -0.00002 2.82197 D77 3.13136 0.00000 0.00000 -0.00001 -0.00001 3.13135 D78 -0.02953 0.00000 0.00000 0.00001 0.00001 -0.02952 D79 -0.01190 0.00000 0.00000 -0.00004 -0.00004 -0.01194 D80 3.11039 0.00000 0.00000 -0.00002 -0.00002 3.11037 D81 -3.13499 0.00000 0.00000 -0.00003 -0.00002 -3.13501 D82 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D83 0.00825 0.00000 0.00000 0.00000 0.00001 0.00826 D84 -3.13920 0.00000 0.00000 0.00004 0.00004 -3.13916 D85 0.00728 0.00000 0.00000 0.00004 0.00004 0.00731 D86 3.13901 0.00000 0.00000 0.00001 0.00001 3.13903 D87 -3.11526 0.00000 0.00000 0.00001 0.00001 -3.11525 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01647 D89 3.13890 0.00000 0.00000 -0.00001 -0.00001 3.13889 D90 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D91 0.00713 0.00000 0.00000 0.00001 0.00001 0.00715 D92 -3.13068 0.00000 0.00000 0.00003 0.00003 -3.13065 D93 3.14070 0.00000 0.00000 -0.00002 -0.00003 3.14067 D94 0.00185 0.00000 0.00000 -0.00001 -0.00002 0.00183 D95 -0.00468 0.00000 0.00000 -0.00005 -0.00005 -0.00473 D96 3.13966 0.00000 0.00000 -0.00004 -0.00004 3.13962 D97 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D98 -3.13576 0.00000 0.00000 0.00000 0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00003 0.00003 3.13882 D100 0.00308 0.00000 0.00000 -0.00001 0.00000 0.00308 D101 -3.10866 0.00000 0.00000 -0.00001 -0.00001 -3.10867 D102 0.02607 0.00000 0.00000 -0.00003 -0.00003 0.02604 D103 0.00134 0.00000 -0.00001 0.00001 0.00000 0.00135 D104 3.13607 0.00000 -0.00001 -0.00001 -0.00002 3.13605 D105 -0.02359 0.00000 0.00000 0.00003 0.00003 -0.02355 D106 3.10729 0.00000 0.00000 0.00001 0.00001 3.10731 D107 -3.13278 0.00000 0.00001 0.00001 0.00002 -3.13276 D108 -0.00190 0.00000 0.00001 -0.00001 0.00000 -0.00190 D109 3.13981 0.00000 -0.00001 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00514 0.00000 -0.00001 0.00001 0.00001 0.00515 D112 -3.13458 0.00000 0.00000 0.00002 0.00002 -3.13456 D113 -3.14078 0.00000 0.00001 0.00000 0.00001 -3.14076 D114 -0.00013 0.00000 0.00001 -0.00002 -0.00001 -0.00014 D115 -0.00106 0.00000 0.00000 -0.00001 0.00000 -0.00107 D116 3.13958 0.00000 0.00000 -0.00003 -0.00003 3.13956 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14010 0.00000 0.00000 0.00002 0.00003 -3.14007 D120 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D121 3.13204 0.00000 -0.00001 -0.00002 -0.00002 3.13201 D122 0.00096 0.00000 -0.00001 0.00001 0.00000 0.00096 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 0.00000 0.00002 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.525074D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991741 7.925994 6.672874 2 9 0 -2.016691 10.808393 2.836455 3 9 0 2.401823 9.484234 -0.008849 4 8 0 1.073584 8.395154 4.459973 5 7 0 1.118801 11.162727 5.088414 6 7 0 2.141163 10.899707 5.933343 7 7 0 2.716548 12.529723 4.474691 8 7 0 -0.509346 7.358215 6.484876 9 7 0 3.786623 4.284722 11.984521 10 6 0 3.070436 11.743956 5.526103 11 6 0 1.482645 12.129655 4.227284 12 6 0 -0.105845 10.394571 5.141445 13 6 0 -0.065383 9.168547 4.188095 14 6 0 -1.363872 8.315538 4.368360 15 6 0 -1.368294 7.099384 3.431016 16 6 0 -1.496612 7.856821 5.797019 17 6 0 -2.208048 7.236965 8.038227 18 6 0 -0.889389 7.009093 7.764278 19 6 0 2.996893 4.747978 11.272852 20 6 0 0.111123 6.432786 8.681748 21 6 0 -0.107159 6.404058 10.064332 22 6 0 0.833359 5.849593 10.917484 23 6 0 2.017852 5.320567 10.392501 24 6 0 2.251772 5.352527 9.013680 25 6 0 1.301992 5.905754 8.169088 26 6 0 0.056853 9.654372 2.746437 27 6 0 1.182335 9.332418 1.990221 28 6 0 1.304645 9.809465 0.695271 29 6 0 0.340826 10.608739 0.103114 30 6 0 -0.787646 10.936427 0.846332 31 6 0 -0.908105 10.458256 2.139726 32 1 0 4.035962 11.799347 6.008371 33 1 0 0.825617 12.505637 3.456254 34 1 0 0.919392 7.960290 5.317142 35 1 0 -2.220441 8.950660 4.131611 36 1 0 -2.756239 7.023456 8.943608 37 1 0 -1.010045 6.833147 10.484860 38 1 0 0.659224 5.832681 11.987178 39 1 0 3.170994 4.943646 8.610099 40 1 0 1.477312 5.927361 7.100011 41 1 0 1.958737 8.715597 2.422258 42 1 0 0.471851 10.964766 -0.911439 43 1 0 -1.573591 11.558386 0.434894 44 1 0 -0.944846 11.045717 4.893622 45 1 0 -0.215909 10.058804 6.173026 46 1 0 -0.485681 6.482548 3.612160 47 1 0 -2.261884 6.493561 3.598196 48 1 0 -1.360960 7.421062 2.387194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896637 0.000000 3 F 8.727202 5.419633 0.000000 4 O 4.652301 4.243740 4.787555 0.000000 5 N 5.466581 3.876620 5.517750 2.838388 0.000000 6 N 5.978007 5.185248 6.114012 3.095695 1.352149 7 N 7.655774 5.296257 5.429197 4.449068 2.190462 8 N 2.553429 5.242785 7.427202 2.771488 4.367526 9 N 9.349795 12.646100 13.145094 8.993056 10.098540 10 C 7.255474 5.829952 6.015736 4.042095 2.082853 11 C 6.608465 3.990675 5.078185 3.764037 1.344945 12 C 4.094819 3.022508 5.800228 2.419324 1.446595 13 C 4.035051 2.885070 4.878636 1.403318 2.487895 14 C 2.848243 2.997871 5.891202 2.440476 3.845598 15 C 3.718670 3.811912 5.633290 2.949668 5.044142 16 C 1.734162 4.212742 7.180136 2.946761 4.274520 17 C 1.718465 6.312697 9.542356 4.991434 5.931352 18 C 2.540030 6.323680 8.796585 4.085690 5.333457 19 C 8.192882 11.534186 12.250020 7.963437 9.106234 20 C 3.986603 7.605325 9.491317 4.754009 6.024932 21 C 4.705219 8.676790 10.828271 6.063618 6.993402 22 C 6.079436 9.900278 11.621336 6.945289 7.892334 23 C 6.761648 10.172886 11.210336 6.748305 7.941818 24 C 6.292577 9.281398 9.924693 5.601960 7.102799 25 C 4.975556 7.967841 8.994097 4.472898 6.095890 26 C 5.262901 2.374753 3.622075 2.357028 2.981228 27 C 6.428700 3.623311 2.346588 2.643855 3.599010 28 C 7.598561 4.076003 1.343636 4.028231 4.600604 29 C 7.839954 3.615094 2.350480 4.941570 5.075959 30 C 6.918767 2.342549 3.607341 4.793813 4.656287 31 C 5.594937 1.355356 4.064569 3.683345 3.646832 32 H 8.051896 6.904900 6.651097 4.770928 3.124329 33 H 6.774363 3.368011 4.860065 4.238515 2.133848 34 H 4.139582 4.783940 5.734648 0.973458 3.216782 35 H 2.846553 2.273789 6.228437 3.356637 4.118161 36 H 2.454846 7.222880 10.621088 6.054096 6.856532 37 H 4.433133 8.678365 11.348437 6.563585 7.238707 38 H 6.778888 10.754253 12.659982 7.962209 8.730037 39 H 7.115233 9.728427 9.772145 5.790991 7.435774 40 H 4.914205 7.362774 8.002622 3.636317 5.619974 41 H 6.572552 4.511694 2.587935 2.244652 3.715147 42 H 8.874256 4.501556 2.594501 5.984736 6.037878 43 H 7.356481 2.554667 4.505877 5.763231 5.390804 44 H 4.133786 2.331761 6.137804 3.359702 2.076120 45 H 3.536095 3.864894 6.737821 2.713867 2.043644 46 H 4.210920 4.653886 5.519013 2.609244 5.163116 47 H 3.469612 4.388411 6.610980 3.934979 5.954065 48 H 4.613183 3.479343 4.914899 3.342494 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261788 0.000000 8 N 4.457752 6.418078 0.000000 9 N 9.114950 11.203689 7.625470 0.000000 10 C 1.319905 1.359461 5.741848 9.892637 0.000000 11 C 2.203873 1.320522 5.641932 11.270581 2.087288 12 C 2.435428 3.601296 3.344709 9.965403 3.472401 13 C 3.303279 4.372502 2.957974 9.973663 4.272746 14 C 4.627350 5.866897 2.475141 10.038973 5.723417 15 C 5.746336 6.874865 3.182899 10.375834 6.757497 16 C 4.744591 6.429251 1.302478 8.885811 6.003427 17 C 6.063155 8.060007 2.305036 7.760480 7.381472 18 C 5.260556 7.368957 1.379561 6.862779 6.565712 19 C 8.190628 10.336785 6.483190 1.159635 9.053963 20 C 5.623893 7.852401 2.463259 5.388116 6.850121 21 C 6.506219 8.760204 3.726215 4.831175 7.694618 22 C 7.214961 9.469959 4.871017 3.508441 8.295482 23 C 7.143256 9.353106 5.080184 2.595391 8.127097 24 C 6.346015 8.504738 4.247517 3.510252 7.326921 25 C 5.535551 7.715341 2.868301 4.833081 6.648110 26 C 4.006442 4.281177 4.423669 11.317531 4.601585 27 C 4.350168 4.330030 5.192417 11.495546 4.677917 28 C 5.415328 4.865931 6.543601 12.811329 5.495199 29 C 6.108800 5.333377 7.212183 13.893687 6.176431 30 C 5.870004 5.289891 6.683879 13.756030 6.118591 31 C 4.887171 4.783423 5.352532 12.532876 5.380461 32 H 2.098868 2.150925 6.372640 9.604484 1.080690 33 H 3.231972 2.147885 6.119692 12.209928 3.147005 34 H 3.242314 4.981888 1.940976 8.135401 4.357383 35 H 5.105742 6.107474 3.316864 10.932702 6.143329 36 H 6.933366 8.957767 3.347529 7.717308 8.240910 37 H 6.869012 9.080782 4.065251 5.634845 8.084284 38 H 8.032423 10.272313 5.828219 3.489528 9.083095 39 H 6.610615 8.651975 4.887905 3.492835 7.467621 40 H 5.150343 7.212433 2.524389 5.647089 6.232817 41 H 4.139001 4.397079 4.943560 10.696293 4.476682 42 H 7.045699 6.041370 8.287065 14.896862 6.985824 43 H 6.668298 5.972331 7.441528 14.663968 6.893608 44 H 3.259722 3.972855 4.039730 10.880197 4.124325 45 H 2.514031 4.193934 2.734326 9.117771 3.749441 46 H 5.639104 6.896851 3.003307 9.652950 6.632614 47 H 6.652357 7.873263 3.485963 10.573261 7.727685 48 H 6.077911 6.861641 4.185713 11.333265 6.940996 11 12 13 14 15 11 C 0.000000 12 C 2.523789 0.000000 13 C 3.341570 1.553593 0.000000 14 C 4.761307 2.550033 1.564031 0.000000 15 C 5.836568 3.921428 2.559723 1.535469 0.000000 16 C 5.440326 2.967184 2.521444 1.506355 2.487598 17 C 7.216849 4.772953 4.810982 3.917126 4.685137 18 C 6.660107 4.353695 4.258089 3.669358 4.360581 19 C 10.316110 8.894107 8.894535 8.911552 9.277842 20 C 7.360546 5.317570 5.263883 4.932106 5.495745 21 C 8.329530 6.337114 6.494175 6.138174 6.787844 22 C 9.198887 7.409558 7.556976 7.334830 7.902940 23 C 9.201088 7.604551 7.592199 7.529686 7.943075 24 C 8.332503 6.780470 6.574001 6.590243 6.879137 25 C 7.369355 5.594470 5.325771 5.230623 5.568168 26 C 3.217579 2.512057 1.526219 2.538025 3.004606 27 C 3.594326 3.566202 2.532647 3.629430 3.683482 28 C 4.229667 4.701095 3.806254 4.779580 4.687584 29 C 4.541554 5.062624 4.350428 5.133916 5.129483 30 C 4.243684 4.382517 3.848953 4.427841 4.662686 31 C 3.587082 3.107731 2.563073 3.125024 3.627840 32 H 3.130623 4.458646 5.201495 6.632101 7.611727 33 H 1.080526 2.857287 3.530671 4.814844 5.834505 34 H 4.346108 2.647207 1.924686 2.497935 3.087416 35 H 4.881394 2.752482 2.166781 1.092310 2.155043 36 H 8.141567 5.731095 5.870011 4.953893 5.685141 37 H 8.568766 6.484860 6.782016 6.303511 7.067952 38 H 10.027256 8.261975 8.513446 8.264616 8.883877 39 H 8.584772 7.244434 6.919397 7.065905 7.216318 40 H 6.835279 5.128190 4.622170 4.608430 4.788803 41 H 3.891089 3.804659 2.724042 3.871316 3.833911 42 H 5.365180 6.107067 5.433256 6.185836 6.097887 43 H 4.903993 5.065606 4.698142 5.102176 5.376020 44 H 2.740737 1.090563 2.189747 2.811647 4.229902 45 H 3.310501 1.090419 2.180635 2.759278 4.195805 46 H 6.011864 4.217454 2.779019 2.168620 1.091928 47 H 6.795793 4.716779 3.511146 2.172368 1.092462 48 H 5.800247 4.242990 2.824086 2.173733 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226538 1.365955 0.000000 19 C 7.735712 6.614322 5.703150 0.000000 20 C 3.596435 2.537592 1.474756 4.228483 0.000000 21 C 4.717103 3.035221 2.503637 3.719981 1.400005 22 C 5.973014 4.411924 3.775581 2.453716 2.420797 23 C 6.316842 5.203212 4.267403 1.435757 2.792727 24 C 5.537940 4.938887 3.764586 2.454494 2.420644 25 C 4.155184 3.756278 2.486640 3.721087 1.399554 26 C 3.866587 6.243131 5.750792 10.267243 6.753479 27 C 4.883221 7.243204 6.559697 10.510802 7.371017 28 C 6.139030 8.536731 7.913705 11.847682 8.752729 29 C 6.585574 8.990642 8.553614 12.890549 9.543809 30 C 5.873322 8.211389 7.955645 12.701651 9.082087 31 C 4.526543 6.845355 6.597929 11.457324 7.748631 32 H 6.796878 7.995205 7.091462 8.860938 7.165981 33 H 5.699422 7.612917 7.191128 11.224745 8.043370 34 H 2.465372 4.208133 3.188250 7.078519 3.782478 35 H 2.119905 4.265976 4.328701 9.791855 5.699089 36 H 3.490298 1.079729 2.208201 6.610726 2.939256 37 H 4.822915 2.753960 2.728934 4.585238 2.160676 38 H 6.860236 5.078137 4.649197 2.674236 3.403882 39 H 6.179527 5.875410 4.633379 2.675602 3.403746 40 H 3.776880 4.022087 2.685641 4.594852 2.150306 41 H 4.905705 7.147556 6.289766 9.754629 6.914197 42 H 7.650985 10.058573 9.631636 13.909753 10.615941 43 H 6.516125 8.768574 8.653558 13.591626 9.854980 44 H 3.360004 5.098118 4.953592 9.792517 6.061691 45 H 2.574939 3.925604 3.505196 8.033379 4.421384 46 H 2.772042 4.808925 4.204797 8.592046 5.104838 47 H 2.697952 4.502158 4.416532 9.465841 5.610468 48 H 3.440231 5.717134 5.413421 10.251398 6.539504 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407763 1.399464 0.000000 24 C 2.788215 2.425581 1.398888 0.000000 25 C 2.413704 2.788630 2.408001 1.386174 0.000000 26 C 8.008935 9.046841 9.004981 7.912135 6.708774 27 C 8.685008 9.588946 9.348334 8.143231 7.066452 28 C 10.068232 10.972527 10.709582 9.484581 8.431898 29 C 10.821548 11.825509 11.689682 10.520345 9.386258 30 C 10.294511 11.398756 11.425325 10.350052 9.126719 31 C 8.937417 10.065859 10.152112 9.127132 7.871658 32 H 7.919938 8.351984 8.078859 7.333260 6.846731 33 H 9.042457 9.998647 10.057742 9.169835 8.123804 34 H 5.100145 5.985506 5.825292 4.715936 3.535688 35 H 6.793256 8.061661 8.386861 7.535373 6.162808 36 H 2.942329 4.261379 5.271723 5.279875 4.279997 37 H 1.084511 2.133701 3.385940 3.872474 3.401231 38 H 2.147359 1.083906 2.156646 3.407117 3.872506 39 H 3.872194 3.407243 2.156099 1.083988 2.147863 40 H 3.394847 3.872186 3.391294 2.142977 1.083572 41 H 8.246966 9.036002 8.663400 7.405603 6.430597 42 H 11.899701 12.892599 12.728950 11.540075 10.427785 43 H 11.020145 12.176552 12.286691 11.257959 10.001948 44 H 6.998783 8.151603 8.473051 7.720469 6.495858 45 H 5.339593 6.428709 6.726407 6.025596 4.851402 46 H 6.463742 7.450387 7.320581 6.160115 4.928900 47 H 6.816287 7.972905 8.115087 7.141605 5.825786 48 H 7.845047 8.947089 8.939429 7.825662 6.543528 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405893 1.385434 0.000000 29 C 2.824644 2.428642 1.385076 0.000000 30 C 2.442794 2.786063 2.381290 1.390396 0.000000 31 C 1.394802 2.379034 2.720964 2.393797 1.384206 32 H 5.574445 5.511303 6.296725 7.067081 7.117477 33 H 3.037194 3.513662 3.888680 3.882884 3.446263 34 H 3.197251 3.608363 4.992951 5.876658 5.635558 35 H 2.756807 4.038586 4.997220 5.053524 4.097466 36 H 7.296584 8.318249 9.606648 10.029975 9.206117 37 H 8.305467 9.122050 10.490582 11.129268 10.477958 38 H 10.017957 10.604761 11.989101 12.811834 12.339372 39 H 8.140722 8.187727 9.476495 10.605278 10.576405 40 H 5.904399 6.147470 7.491411 8.494909 8.326420 41 H 2.145589 1.081630 2.146361 3.402947 3.867589 42 H 3.907610 3.404259 2.147041 1.083163 2.162613 43 H 3.409816 3.868992 3.377982 2.162613 1.083431 44 H 2.747662 3.986230 4.920841 4.979244 4.051816 45 H 3.461139 4.469741 5.690348 6.120148 5.428700 46 H 3.332310 3.678957 4.773038 5.479231 5.251479 47 H 4.011579 4.744190 5.669420 5.993696 5.430027 48 H 2.669630 3.206121 3.958854 4.274854 3.880816 31 32 33 34 35 31 C 0.000000 32 H 6.419403 0.000000 33 H 2.988445 4.161546 0.000000 34 H 4.435713 4.992912 4.912421 0.000000 35 H 2.821821 7.125996 4.729951 3.499266 0.000000 36 H 7.842593 8.806744 8.543714 5.247778 5.211191 37 H 9.099070 8.376413 9.216730 5.630141 6.805343 38 H 10.992032 9.096681 10.832022 7.005982 8.928841 39 H 9.429512 7.383616 9.447043 5.001342 8.073450 40 H 7.129071 6.497583 7.548204 2.760923 5.623621 41 H 3.366819 5.165712 4.088705 3.167188 4.521357 42 H 3.386804 7.828358 4.645017 6.929819 6.061140 43 H 2.135324 7.911308 3.972669 6.557256 4.569942 44 H 2.816097 5.159367 2.707754 3.629685 2.568475 45 H 4.111716 4.597282 3.801660 2.534799 3.068144 46 H 4.260606 7.379393 6.166151 2.657991 3.061177 47 H 4.436064 8.580395 6.760020 3.902126 2.514675 48 H 3.080725 7.836393 5.637101 3.751714 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336850 0.000000 38 H 4.727224 2.458526 0.000000 39 H 6.290384 4.956413 4.301631 0.000000 40 H 4.745864 4.297045 4.956070 2.473180 0.000000 41 H 8.223281 8.795615 10.074107 7.347555 5.466938 42 H 11.093983 12.212368 13.883362 11.584427 9.516814 43 H 9.714034 11.119680 13.085275 11.536891 9.243389 44 H 5.988499 7.000853 8.948034 8.245460 6.077217 45 H 4.831432 5.443108 7.240879 6.601157 4.560166 46 H 5.819996 6.901586 8.477857 6.381135 4.040629 47 H 5.394313 7.007751 8.907562 7.552323 5.154113 48 H 6.715017 8.126560 9.937997 8.087073 5.700664 41 42 43 44 45 41 H 0.000000 42 H 4.287555 0.000000 43 H 4.950596 2.519688 0.000000 44 H 4.468544 5.975979 4.531932 0.000000 45 H 4.538893 7.175196 6.084259 1.772631 0.000000 46 H 3.518175 6.439728 6.086272 4.761879 4.406861 47 H 4.912628 6.913884 6.011046 4.912723 4.850436 48 H 3.563346 5.176680 4.579752 4.426449 4.754087 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774109 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): 0.2322664 0.0729773 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5548725247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5124192394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000072 0.000010 -0.000025 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3522 705. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000850 0.000000507 0.000000334 2 9 -0.000000652 0.000001085 0.000000459 3 9 0.000000205 -0.000000224 -0.000000810 4 8 -0.000000032 -0.000000558 0.000004540 5 7 -0.000000663 0.000001406 0.000000911 6 7 -0.000003975 0.000001209 -0.000002000 7 7 -0.000000589 -0.000001369 0.000001760 8 7 0.000000687 0.000003829 -0.000005573 9 7 0.000000234 -0.000001392 -0.000002625 10 6 0.000010110 0.000001367 -0.000003119 11 6 0.000004389 0.000000086 0.000003862 12 6 -0.000001831 0.000001119 0.000004043 13 6 0.000000732 -0.000003866 -0.000000855 14 6 -0.000001654 0.000004184 -0.000000365 15 6 -0.000000768 -0.000001493 -0.000003850 16 6 -0.000004375 0.000001349 0.000004429 17 6 -0.000000353 0.000002202 0.000001727 18 6 -0.000003622 -0.000003225 0.000000623 19 6 -0.000002317 -0.000004152 0.000000056 20 6 -0.000001453 0.000002932 0.000008091 21 6 -0.000001214 -0.000004004 0.000000589 22 6 0.000000438 0.000000554 -0.000002519 23 6 -0.000000408 0.000001320 0.000001745 24 6 0.000001439 -0.000004966 -0.000002631 25 6 0.000006720 -0.000001426 -0.000003173 26 6 -0.000003582 -0.000000243 -0.000003121 27 6 -0.000001826 0.000001957 0.000000351 28 6 0.000002461 -0.000001199 0.000002008 29 6 -0.000005223 0.000003732 0.000002323 30 6 0.000001171 0.000001750 -0.000000325 31 6 0.000004455 0.000000129 0.000001321 32 1 0.000002467 -0.000001559 0.000000342 33 1 0.000001752 -0.000001038 0.000000370 34 1 -0.000001434 0.000001569 -0.000005217 35 1 0.000000773 -0.000001627 0.000003566 36 1 -0.000000463 0.000001136 -0.000000599 37 1 0.000001990 -0.000001019 -0.000001887 38 1 0.000000707 -0.000002046 -0.000001305 39 1 -0.000002032 -0.000002004 -0.000002134 40 1 -0.000000525 -0.000001911 -0.000000751 41 1 -0.000000499 -0.000000950 -0.000001019 42 1 -0.000001381 0.000000974 -0.000000596 43 1 0.000000648 0.000001707 -0.000000018 44 1 0.000001705 0.000002923 0.000001767 45 1 0.000000566 -0.000001709 -0.000000653 46 1 -0.000001467 0.000000646 -0.000000217 47 1 -0.000001167 0.000001502 -0.000000313 48 1 -0.000000994 0.000000806 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010110 RMS 0.000002456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008176 RMS 0.000001668 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 1.64D-09 DEPred=-1.53D-10 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00217 0.00328 0.00418 0.00570 Eigenvalues --- 0.00691 0.00761 0.00849 0.01043 0.01266 Eigenvalues --- 0.01437 0.01605 0.01695 0.01730 0.01816 Eigenvalues --- 0.01844 0.01891 0.02003 0.02052 0.02072 Eigenvalues --- 0.02094 0.02150 0.02175 0.02248 0.02269 Eigenvalues --- 0.02375 0.02389 0.02610 0.02744 0.02768 Eigenvalues --- 0.02847 0.03131 0.03524 0.04000 0.04263 Eigenvalues --- 0.04644 0.04893 0.05027 0.05186 0.05268 Eigenvalues --- 0.05424 0.05765 0.05853 0.06217 0.06828 Eigenvalues --- 0.07699 0.07910 0.07970 0.08792 0.10262 Eigenvalues --- 0.11003 0.11979 0.12203 0.12960 0.13270 Eigenvalues --- 0.13785 0.13942 0.14516 0.14837 0.15202 Eigenvalues --- 0.15468 0.15597 0.15675 0.15789 0.16010 Eigenvalues --- 0.16976 0.17843 0.18724 0.18833 0.19454 Eigenvalues --- 0.19955 0.20787 0.20975 0.21270 0.21405 Eigenvalues --- 0.21849 0.22021 0.22252 0.22309 0.23362 Eigenvalues --- 0.23677 0.24330 0.24639 0.25114 0.26909 Eigenvalues --- 0.27363 0.27725 0.28979 0.29346 0.29960 Eigenvalues --- 0.30604 0.31457 0.32024 0.33646 0.33791 Eigenvalues --- 0.33908 0.34204 0.34332 0.34630 0.34775 Eigenvalues --- 0.35115 0.35241 0.35430 0.35621 0.35668 Eigenvalues --- 0.35861 0.35996 0.36202 0.36451 0.36874 Eigenvalues --- 0.36920 0.37216 0.38101 0.39267 0.40307 Eigenvalues --- 0.40923 0.41981 0.42534 0.43061 0.44492 Eigenvalues --- 0.44938 0.45325 0.45795 0.46611 0.47552 Eigenvalues --- 0.47737 0.48843 0.49353 0.49565 0.49683 Eigenvalues --- 0.51570 0.51608 0.52629 0.54341 0.58949 Eigenvalues --- 0.60376 0.63430 1.23629 Eigenvalue 1 is 1.21D-06 Eigenvector: D15 D18 D16 D14 D19 1 0.25817 0.25006 0.23662 0.23086 0.22850 D17 D64 D68 D66 D30 1 0.22274 0.19468 0.15875 0.15807 0.15374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-1.29795169D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01985 0.07362 0.36378 0.37225 0.17050 Iteration 1 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27709 0.00000 -0.00001 0.00000 -0.00001 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83957 0.00000 -0.00001 0.00000 -0.00001 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73367 0.00001 0.00002 0.00000 0.00002 2.73368 R10 2.49426 0.00001 0.00001 0.00000 0.00001 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60699 0.00001 0.00001 0.00000 0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93586 0.00001 0.00003 0.00000 0.00003 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00001 2.95560 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90162 0.00001 0.00002 0.00000 0.00002 2.90163 R24 2.84660 0.00000 0.00001 0.00000 0.00001 2.84661 R25 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78688 0.00001 0.00002 0.00000 0.00002 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64563 0.00000 -0.00001 0.00000 -0.00001 2.64562 R34 2.64477 0.00001 0.00002 0.00000 0.00002 2.64479 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04943 0.00000 -0.00001 0.00000 -0.00001 2.04942 R37 2.64460 0.00000 -0.00001 0.00000 -0.00001 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00001 0.00000 0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00001 0.00000 0.00001 2.61742 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86318 0.00000 -0.00001 0.00000 -0.00001 1.86317 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78760 0.00000 0.00001 0.00000 0.00001 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00982 0.00000 -0.00001 0.00000 -0.00001 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15087 0.00000 0.00001 0.00000 0.00001 2.15088 A12 1.92904 0.00000 0.00001 0.00000 0.00001 1.92905 A13 2.14426 0.00000 -0.00001 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90277 0.00000 -0.00001 0.00000 -0.00001 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93026 0.00000 0.00003 0.00000 0.00003 1.93029 A19 1.91788 0.00000 -0.00003 0.00000 -0.00003 1.91786 A20 1.89777 0.00000 0.00001 0.00000 0.00001 1.89778 A21 1.91470 0.00000 -0.00002 0.00000 -0.00002 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00001 0.00000 0.00001 1.91565 A25 1.90766 0.00000 0.00001 0.00000 0.00001 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94336 0.00000 -0.00001 0.00000 -0.00001 1.94335 A28 1.92682 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91508 0.00000 0.00001 0.00000 0.00001 1.91509 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88970 0.00000 -0.00002 0.00000 -0.00002 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00001 0.00000 0.00001 2.14462 A41 2.15395 0.00000 -0.00001 0.00000 -0.00001 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11061 0.00000 -0.00002 0.00000 -0.00002 2.11059 A44 2.24633 0.00000 0.00001 0.00000 0.00001 2.24634 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99294 A46 2.08168 0.00000 0.00001 0.00000 0.00001 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11369 0.00000 -0.00001 0.00000 -0.00001 2.11368 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09041 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09974 0.00000 -0.00001 0.00000 -0.00001 2.09973 A53 2.07679 0.00000 0.00001 0.00000 0.00001 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09473 0.00000 -0.00001 0.00000 -0.00001 2.09473 A57 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A58 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A59 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08875 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09457 0.00000 0.00001 0.00000 0.00001 2.09458 A62 2.09986 0.00000 -0.00001 0.00000 -0.00001 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08468 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00000 0.00000 0.00001 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 -0.00001 0.00000 -0.00001 2.13751 A75 2.06263 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11928 0.00000 -0.00001 0.00000 -0.00001 2.11927 A78 2.08138 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.816093D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925960 6.672884 2 9 0 -2.016734 10.808378 2.836414 3 9 0 2.401845 9.484267 -0.008815 4 8 0 1.073543 8.395176 4.459981 5 7 0 1.118799 11.162725 5.088450 6 7 0 2.141134 10.899697 5.933407 7 7 0 2.716626 12.529622 4.474703 8 7 0 -0.509365 7.358210 6.484856 9 7 0 3.786685 4.284858 11.984552 10 6 0 3.070466 11.743881 5.526148 11 6 0 1.482711 12.129600 4.227290 12 6 0 -0.105874 10.394592 5.141457 13 6 0 -0.065424 9.168562 4.188091 14 6 0 -1.363911 8.315541 4.368355 15 6 0 -1.368318 7.099396 3.430984 16 6 0 -1.496646 7.856809 5.797015 17 6 0 -2.208047 7.236939 8.038228 18 6 0 -0.889390 7.009068 7.764264 19 6 0 2.996926 4.748059 11.272880 20 6 0 0.111144 6.432786 8.681738 21 6 0 -0.107153 6.404045 10.064316 22 6 0 0.833379 5.849625 10.917478 23 6 0 2.017882 5.320614 10.392511 24 6 0 2.251802 5.352533 9.013685 25 6 0 1.302028 5.905758 8.169084 26 6 0 0.056819 9.654381 2.746428 27 6 0 1.182318 9.332438 1.990230 28 6 0 1.304655 9.809494 0.695289 29 6 0 0.340836 10.608769 0.103120 30 6 0 -0.787647 10.936446 0.846317 31 6 0 -0.908125 10.458267 2.139708 32 1 0 4.035984 11.799246 6.008438 33 1 0 0.825726 12.505563 3.456215 34 1 0 0.919309 7.960263 5.317114 35 1 0 -2.220493 8.950647 4.131629 36 1 0 -2.756240 7.023427 8.943606 37 1 0 -1.010054 6.833111 10.484826 38 1 0 0.659239 5.832713 11.987170 39 1 0 3.171015 4.943633 8.610106 40 1 0 1.477347 5.927336 7.100006 41 1 0 1.958709 8.715604 2.422270 42 1 0 0.471862 10.964787 -0.911438 43 1 0 -1.573587 11.558396 0.434857 44 1 0 -0.944849 11.045776 4.893647 45 1 0 -0.215949 10.058794 6.173026 46 1 0 -0.485720 6.482544 3.612149 47 1 0 -2.261922 6.493583 3.598121 48 1 0 -1.360941 7.421091 2.387169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727223 5.419634 0.000000 4 O 4.652291 4.243739 4.787551 0.000000 5 N 5.466607 3.876698 5.517748 2.838371 0.000000 6 N 5.978006 5.185322 6.114034 3.095699 1.352148 7 N 7.655808 5.296353 5.429107 4.448997 2.190467 8 N 2.553428 5.242799 7.427181 2.771464 4.367516 9 N 9.349802 12.646122 13.145056 8.993054 10.098460 10 C 7.255490 5.830045 6.015707 4.042058 2.082865 11 C 6.608512 3.990774 5.078108 3.763972 1.344945 12 C 4.094847 3.022553 5.800228 2.419318 1.446603 13 C 4.035060 2.885071 4.878638 1.403316 2.487914 14 C 2.848250 2.997875 5.891219 2.440475 3.845626 15 C 3.718695 3.811890 5.633290 2.949672 5.044163 16 C 1.734157 4.212767 7.180147 2.946756 4.274540 17 C 1.718465 6.312736 9.542353 4.991413 5.931348 18 C 2.540033 6.323714 8.796568 4.085669 5.333448 19 C 8.192888 11.534219 12.249997 7.963445 9.106177 20 C 3.986614 7.605359 9.491289 4.753990 6.024899 21 C 4.705210 8.676820 10.828241 6.063597 6.993370 22 C 6.079429 9.900301 11.621299 6.945270 7.892278 23 C 6.761656 10.172919 11.210309 6.748305 7.941768 24 C 6.292602 9.281450 9.924679 5.601981 7.102780 25 C 4.975587 7.967887 8.994073 4.472902 6.095865 26 C 5.262921 2.374748 3.622078 2.357030 2.981270 27 C 6.428714 3.623307 2.346590 2.643853 3.599021 28 C 7.598589 4.076004 1.343637 4.028228 4.600613 29 C 7.839992 3.615090 2.350487 4.941568 5.075984 30 C 6.918817 2.342551 3.607344 4.793814 4.656332 31 C 5.594981 1.355356 4.064570 3.683344 3.646883 32 H 8.051897 6.904994 6.651081 4.770898 3.124341 33 H 6.774433 3.368110 4.859919 4.238424 2.133846 34 H 4.139538 4.783929 5.734633 0.973454 3.216807 35 H 2.846544 2.273821 6.228486 3.356641 4.118211 36 H 2.454835 7.222916 10.621084 6.054075 6.856525 37 H 4.433101 8.678384 11.348400 6.563549 7.238676 38 H 6.778874 10.754273 12.659944 7.962188 8.729980 39 H 7.115260 9.728488 9.772143 5.791034 7.435775 40 H 4.914251 7.362838 8.002612 3.636348 5.619983 41 H 6.572551 4.511692 2.587931 2.244652 3.715154 42 H 8.874294 4.501552 2.594514 5.984736 6.037911 43 H 7.356548 2.554679 4.505875 5.763235 5.390865 44 H 4.133859 2.331845 6.137818 3.359711 2.076119 45 H 3.536097 3.864929 6.737810 2.713841 2.043653 46 H 4.210914 4.653881 5.519036 2.609269 5.163143 47 H 3.469660 4.388368 6.610969 3.934996 5.954095 48 H 4.613223 3.479310 4.914875 3.342470 5.238878 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457731 6.418039 0.000000 9 N 9.114839 11.203526 7.625496 0.000000 10 C 1.319911 1.359459 5.741813 9.892470 0.000000 11 C 2.203864 1.320520 5.641909 11.270465 2.087289 12 C 2.435437 3.601307 3.344719 9.965381 3.472420 13 C 3.303309 4.372490 2.957970 9.973671 4.272759 14 C 4.627373 5.866904 2.475138 10.038999 5.723433 15 C 5.746360 6.874843 3.182910 10.375895 6.757496 16 C 4.744598 6.429257 1.302479 8.885834 6.003433 17 C 6.063122 8.060000 2.305037 7.760482 7.381448 18 C 5.260523 7.368927 1.379567 6.862786 6.565674 19 C 8.190543 10.336658 6.483220 1.159634 9.053831 20 C 5.623831 7.852330 2.463277 5.388114 6.850041 21 C 6.506158 8.760148 3.726223 4.831174 7.694548 22 C 7.214874 9.469864 4.871030 3.508441 8.295375 23 C 7.143176 9.352994 5.080211 2.595390 8.126978 24 C 6.345974 8.504647 4.247559 3.510249 7.326831 25 C 5.535501 7.715252 2.868342 4.833077 6.648019 26 C 4.006496 4.281182 4.423664 11.317535 4.601622 27 C 4.350203 4.329976 5.192400 11.495532 4.677914 28 C 5.415359 4.865874 6.543588 12.811305 5.495193 29 C 6.108842 5.333366 7.212179 13.893673 6.176455 30 C 5.870058 5.289926 6.683886 13.756032 6.118644 31 C 4.887227 4.783464 5.352539 12.532883 5.380517 32 H 2.098875 2.150930 6.372595 9.604276 1.080692 33 H 3.231962 2.147882 6.119671 12.209824 3.147005 34 H 3.242367 4.981871 1.940927 8.135428 4.357400 35 H 5.105779 6.107528 3.316850 10.932711 6.143377 36 H 6.933328 8.957764 3.347534 7.717317 8.240886 37 H 6.868953 9.080746 4.065240 5.634845 8.084230 38 H 8.032333 10.272224 5.828228 3.489524 9.082990 39 H 6.610603 8.651893 4.887951 3.492839 7.467548 40 H 5.150334 7.212365 2.524447 5.647085 6.232757 41 H 4.139037 4.397005 4.943532 10.696273 4.476665 42 H 7.045751 6.041373 8.287060 14.896847 6.985861 43 H 6.668364 5.972400 7.441547 14.663980 6.893684 44 H 3.259713 3.972872 4.039770 10.880182 4.124338 45 H 2.514035 4.193958 2.734317 9.117744 3.749465 46 H 5.639135 6.896823 3.003297 9.653000 6.632610 47 H 6.652390 7.873252 3.486011 10.573379 7.727696 48 H 6.077912 6.861591 4.185710 11.333304 6.940970 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341558 1.553607 0.000000 14 C 4.761324 2.550058 1.564035 0.000000 15 C 5.836559 3.921454 2.559724 1.535478 0.000000 16 C 5.440345 2.967212 2.521453 1.506361 2.487618 17 C 7.216861 4.772965 4.810983 3.917131 4.685163 18 C 6.660098 4.353710 4.258092 3.669365 4.360601 19 C 10.316023 8.894102 8.894553 8.911582 9.277902 20 C 7.360502 5.317574 5.263887 4.932122 5.495779 21 C 8.329497 6.337113 6.494175 6.138178 6.787867 22 C 9.198822 7.409544 7.556973 7.334837 7.902973 23 C 9.201014 7.604549 7.592213 7.529713 7.943127 24 C 8.332449 6.780497 6.574038 6.590287 6.879197 25 C 7.369301 5.594492 5.325797 5.230662 5.568223 26 C 3.217582 2.512080 1.526222 2.538033 3.004593 27 C 3.594272 3.566208 2.532648 3.629440 3.683475 28 C 4.229614 4.701100 3.806255 4.779598 4.687584 29 C 4.541540 5.062634 4.350429 5.133935 5.129482 30 C 4.243715 4.382539 3.848957 4.427863 4.662686 31 C 3.587123 3.107757 2.563076 3.125041 3.627835 32 H 3.130626 4.458665 5.201510 6.632114 7.611723 33 H 1.080525 2.857292 3.530633 4.814851 5.834476 34 H 4.346091 2.647228 1.924676 2.497891 3.087363 35 H 4.881457 2.752516 2.166794 1.092306 2.155049 36 H 8.141581 5.731102 5.870010 4.953893 5.685165 37 H 8.568747 6.484850 6.782000 6.303493 7.067952 38 H 10.027194 8.261956 8.513440 8.264618 8.883906 39 H 8.584728 7.244479 6.919449 7.065958 7.216381 40 H 6.835248 5.128244 4.622222 4.608491 4.788868 41 H 3.891021 3.804666 2.724043 3.871318 3.833893 42 H 5.365178 6.107081 5.433258 6.185853 6.097880 43 H 4.904058 5.065640 4.698152 5.102203 5.376020 44 H 2.740759 1.090564 2.189779 2.811712 4.229967 45 H 3.310524 1.090418 2.180628 2.759272 4.195805 46 H 6.011852 4.217486 2.779038 2.168628 1.091927 47 H 6.795795 4.716811 3.511151 2.172376 1.092462 48 H 5.800212 4.242994 2.824063 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735736 6.614322 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719977 1.400000 22 C 5.973019 4.411916 3.775580 2.453710 2.420792 23 C 6.316865 5.203214 4.267411 1.435756 2.792727 24 C 5.537981 4.938903 3.764605 2.454498 2.420651 25 C 4.155224 3.756301 2.486662 3.721088 1.399563 26 C 3.866600 6.243139 5.750797 10.267259 6.753483 27 C 4.883230 7.243201 6.559687 10.510800 7.371002 28 C 6.139045 8.536737 7.913699 11.847673 8.752714 29 C 6.585595 8.990661 8.553621 12.890550 9.543809 30 C 5.873351 8.211423 7.955667 12.701667 9.082103 31 C 4.526570 6.845384 6.597951 11.457344 7.748649 32 H 6.796875 7.995162 7.091406 8.860769 7.165877 33 H 5.699445 7.612951 7.191131 11.224670 8.043341 34 H 2.465329 4.208090 3.188215 7.078552 3.782461 35 H 2.119893 4.265966 4.328695 9.791868 5.699092 36 H 3.490292 1.079728 2.208208 6.610729 2.939273 37 H 4.822893 2.753926 2.728915 4.585233 2.160665 38 H 6.860235 5.078122 4.649193 2.674222 3.403876 39 H 6.179574 5.875424 4.633396 2.675616 3.403750 40 H 3.776941 4.022120 2.685671 4.594855 2.150317 41 H 4.905702 7.147538 6.289741 9.754620 6.914166 42 H 7.651006 10.058592 9.631642 13.909754 10.615940 43 H 6.516165 8.768625 8.653596 13.591653 9.855011 44 H 3.360069 5.098166 4.953638 9.792520 6.061719 45 H 2.574938 3.925596 3.505195 8.033367 4.421376 46 H 2.772042 4.808919 4.204788 8.592093 5.104847 47 H 2.697993 4.502225 4.416596 9.465953 5.610553 48 H 3.440249 5.717164 5.413435 10.251437 6.539524 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788220 2.425583 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386175 0.000000 26 C 8.008936 9.046838 9.004993 7.912165 6.708794 27 C 8.684991 9.588926 9.348327 8.143240 7.066448 28 C 10.068215 10.972503 10.709569 9.484583 8.431890 29 C 10.821544 11.825498 11.689681 10.520360 9.386265 30 C 10.294524 11.398761 11.425340 10.350084 9.126745 31 C 8.937431 10.065866 10.152131 9.127169 7.871689 32 H 7.919844 8.351846 8.078707 7.333138 6.846613 33 H 9.042443 9.998600 10.057680 9.169787 8.123756 34 H 5.100134 5.985504 5.825313 4.715976 3.535703 35 H 6.793243 8.061651 8.386871 7.535404 6.162836 36 H 2.942327 4.261379 5.271731 5.279894 4.280025 37 H 1.084507 2.133701 3.385937 3.872476 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147858 40 H 3.394852 3.872186 3.391295 2.142976 1.083572 41 H 8.246936 9.035971 8.663383 7.405600 6.430578 42 H 11.899697 12.892588 12.728949 11.540089 10.427791 43 H 11.020174 12.176572 12.286719 11.258003 10.001987 44 H 6.998801 8.151603 8.473062 7.720512 6.495901 45 H 5.339585 6.428687 6.726397 6.025615 4.851413 46 H 6.463740 7.450399 7.320616 6.160158 4.928933 47 H 6.816357 7.972990 8.115191 7.141711 5.825889 48 H 7.845059 8.947107 8.939461 7.825699 6.543560 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393793 1.384208 32 H 5.574487 5.511311 6.296731 7.067117 7.117537 33 H 3.037146 3.513544 3.888557 3.882808 3.446254 34 H 3.197241 3.608350 4.992936 5.876644 5.635547 35 H 2.756841 4.038623 4.997272 5.053579 4.097527 36 H 7.296590 8.318245 9.606653 10.029992 9.206148 37 H 8.305455 9.122022 10.490556 11.129255 10.477961 38 H 10.017952 10.604739 11.989075 12.811820 12.339375 39 H 8.140766 8.187751 9.476510 10.605304 10.576447 40 H 5.904440 6.147485 7.491421 8.494933 8.326464 41 H 2.145593 1.081631 2.146357 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747702 3.986251 4.920861 4.979268 4.051857 45 H 3.461145 4.469734 5.690342 6.120150 5.428714 46 H 3.332322 3.678976 4.773062 5.479253 5.251498 47 H 4.011556 4.744175 5.669407 5.993675 5.430004 48 H 2.669586 3.206083 3.958829 4.274835 3.880800 31 32 33 34 35 31 C 0.000000 32 H 6.419463 0.000000 33 H 2.988453 4.161548 0.000000 34 H 4.435701 4.992933 4.912378 0.000000 35 H 2.821875 7.126039 4.730017 3.499227 0.000000 36 H 7.842619 8.806700 8.543755 5.247740 5.211173 37 H 9.099073 8.376338 9.216733 5.630112 6.805309 38 H 10.992037 9.096546 10.831982 7.005980 8.928824 39 H 9.429561 7.383514 9.446997 5.001403 8.073492 40 H 7.129121 6.497498 7.548172 2.760961 5.623672 41 H 3.366817 5.165707 4.088580 3.167177 4.521381 42 H 3.386801 7.828408 4.644955 6.929807 6.061193 43 H 2.135332 7.911391 3.972712 6.557249 4.570007 44 H 2.816149 5.159378 2.707790 3.629711 2.568561 45 H 4.111731 4.597303 3.801687 2.534804 3.068141 46 H 4.260620 7.379386 6.166115 2.657944 3.061181 47 H 4.436041 8.580403 6.760001 3.902092 2.514659 48 H 3.080701 7.836365 5.637040 3.751642 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.727217 2.458531 0.000000 39 H 6.290399 4.956414 4.301633 0.000000 40 H 4.745897 4.297045 4.956069 2.473173 0.000000 41 H 8.223262 8.795575 10.074075 7.347568 5.466934 42 H 11.094001 12.212356 13.883349 11.584451 9.516835 43 H 9.714083 11.119701 13.085293 11.536942 9.243444 44 H 5.988538 7.000863 8.948027 8.245517 6.077293 45 H 4.831423 5.443092 7.240855 6.601193 4.560207 46 H 5.819987 6.901559 8.477865 6.381186 4.040673 47 H 5.394376 7.007793 8.907642 7.552426 5.154219 48 H 6.715047 8.126554 9.938012 8.087111 5.700703 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468564 5.976006 4.531986 0.000000 45 H 4.538884 7.175203 6.084289 1.772636 0.000000 46 H 3.518182 6.439744 6.086289 4.761946 4.406862 47 H 4.912609 6.913853 6.011021 4.912793 4.850451 48 H 3.563295 5.176654 4.579741 4.426500 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322649 0.0729777 0.0655158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5514929153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5090396855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000074 -0.000006 0.000020 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= 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 2.27D-15 for 1103 313. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000052 0.000001162 0.000000542 2 9 0.000000388 0.000001629 0.000001036 3 9 -0.000000857 0.000000251 -0.000000378 4 8 -0.000000053 -0.000000106 -0.000000446 5 7 0.000001038 -0.000000434 0.000000483 6 7 0.000001170 -0.000000803 -0.000000093 7 7 0.000001578 -0.000000629 0.000000513 8 7 -0.000000249 0.000000154 0.000000042 9 7 -0.000000159 -0.000002832 -0.000001711 10 6 0.000001416 -0.000001202 -0.000000145 11 6 0.000001111 -0.000000367 0.000000423 12 6 0.000000474 0.000000495 0.000000231 13 6 -0.000000245 0.000000637 0.000000095 14 6 -0.000000266 0.000000766 0.000000383 15 6 -0.000001160 0.000001094 0.000000173 16 6 -0.000000314 0.000000766 0.000000354 17 6 0.000000080 0.000000587 0.000000429 18 6 -0.000000044 -0.000000001 -0.000000069 19 6 -0.000000353 -0.000002228 -0.000001229 20 6 -0.000000057 -0.000000619 -0.000000402 21 6 0.000000281 -0.000000727 -0.000000097 22 6 0.000000004 -0.000001327 -0.000000658 23 6 0.000000015 -0.000001754 -0.000001255 24 6 -0.000000458 -0.000001580 -0.000001053 25 6 -0.000000482 -0.000000982 -0.000000893 26 6 0.000000086 0.000000554 0.000000170 27 6 -0.000000712 0.000000418 0.000000214 28 6 -0.000000796 0.000000510 0.000000124 29 6 -0.000000182 0.000001013 0.000000263 30 6 -0.000000170 0.000001481 0.000000826 31 6 0.000000026 0.000001042 0.000000836 32 1 0.000001524 -0.000001699 -0.000000247 33 1 0.000001200 0.000000157 0.000000621 34 1 -0.000000283 -0.000000333 -0.000000108 35 1 -0.000000065 0.000001352 0.000000748 36 1 0.000000190 0.000000619 0.000000476 37 1 0.000000470 -0.000000398 -0.000000025 38 1 0.000000440 -0.000001391 -0.000000606 39 1 -0.000000725 -0.000001805 -0.000001440 40 1 -0.000000681 -0.000000781 -0.000000812 41 1 -0.000000688 -0.000000056 -0.000000373 42 1 -0.000000528 0.000001212 0.000000449 43 1 0.000000035 0.000001862 0.000001013 44 1 0.000000970 0.000000598 0.000000829 45 1 0.000000853 0.000000114 0.000000557 46 1 -0.000001393 0.000000784 -0.000000205 47 1 -0.000001268 0.000001486 0.000000210 48 1 -0.000001210 0.000001313 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002832 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 0.000000337 RMS 0.000000066 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= -1.85D-09 DEPred=-1.82D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00008 0.00119 0.00214 0.00295 Eigenvalues --- 0.00532 0.00668 0.00854 0.00969 0.01139 Eigenvalues --- 0.01370 0.01432 0.01543 0.01650 0.01730 Eigenvalues --- 0.01826 0.01883 0.01952 0.02022 0.02056 Eigenvalues --- 0.02127 0.02159 0.02195 0.02234 0.02299 Eigenvalues --- 0.02329 0.02387 0.02573 0.02801 0.02851 Eigenvalues --- 0.02985 0.03129 0.03421 0.03636 0.03854 Eigenvalues --- 0.04096 0.04645 0.04780 0.05116 0.05261 Eigenvalues --- 0.05398 0.05654 0.05993 0.06496 0.06895 Eigenvalues --- 0.07169 0.07530 0.07993 0.08520 0.09444 Eigenvalues --- 0.10664 0.11224 0.11939 0.12413 0.13157 Eigenvalues --- 0.13411 0.13888 0.14422 0.15082 0.15164 Eigenvalues --- 0.15482 0.15528 0.15662 0.15893 0.15952 Eigenvalues --- 0.16257 0.17015 0.17589 0.18445 0.18963 Eigenvalues --- 0.19917 0.20291 0.20683 0.21372 0.21646 Eigenvalues --- 0.21778 0.22129 0.22513 0.23157 0.23441 Eigenvalues --- 0.23704 0.24401 0.24487 0.24858 0.25296 Eigenvalues --- 0.26715 0.27030 0.27562 0.28398 0.30091 Eigenvalues --- 0.30436 0.31456 0.31807 0.32608 0.32701 Eigenvalues --- 0.33508 0.33828 0.34249 0.34394 0.34740 Eigenvalues --- 0.34782 0.35059 0.35160 0.35417 0.35609 Eigenvalues --- 0.35704 0.35845 0.36077 0.36305 0.36532 Eigenvalues --- 0.37142 0.37200 0.37847 0.38506 0.38859 Eigenvalues --- 0.40955 0.41725 0.42613 0.42798 0.43967 Eigenvalues --- 0.45110 0.45342 0.45613 0.46664 0.47293 Eigenvalues --- 0.47696 0.47786 0.49004 0.49245 0.49457 Eigenvalues --- 0.50703 0.51771 0.52938 0.54930 0.58100 Eigenvalues --- 0.60593 0.64136 1.22770 Eigenvalue 1 is 7.24D-07 Eigenvector: D67 D73 D63 D65 D36 1 0.22332 -0.19464 0.18954 0.18353 0.16265 D37 D30 D31 D113 D2 1 0.15992 0.15891 0.15618 -0.15273 -0.15247 Eigenvalue 2 is 7.84D-05 Eigenvector: D64 D66 D63 D68 D16 1 -0.29465 -0.26805 -0.24843 -0.24184 -0.23585 D15 D65 D19 D18 D67 1 -0.22801 -0.22183 -0.20911 -0.20127 -0.19562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-2.38609563D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49554 0.01570 -0.00387 0.00445 0.48818 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00000 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55518 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71318 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.474318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991737 7.926003 6.672902 2 9 0 -2.016741 10.808364 2.836402 3 9 0 2.401871 9.484310 -0.008802 4 8 0 1.073550 8.395189 4.459976 5 7 0 1.118783 11.162731 5.088438 6 7 0 2.141104 10.899717 5.933411 7 7 0 2.716611 12.529633 4.474702 8 7 0 -0.509351 7.358212 6.484859 9 7 0 3.786666 4.284807 11.984547 10 6 0 3.070439 11.743904 5.526159 11 6 0 1.482702 12.129600 4.227274 12 6 0 -0.105886 10.394596 5.141439 13 6 0 -0.065425 9.168560 4.188083 14 6 0 -1.363905 8.315534 4.368357 15 6 0 -1.368313 7.099381 3.430996 16 6 0 -1.496631 7.856817 5.797021 17 6 0 -2.208026 7.236983 8.038247 18 6 0 -0.889375 7.009086 7.764274 19 6 0 2.996910 4.748015 11.272876 20 6 0 0.111152 6.432785 8.681744 21 6 0 -0.107143 6.404049 10.064322 22 6 0 0.833383 5.849615 10.917481 23 6 0 2.017873 5.320583 10.392511 24 6 0 2.251790 5.352494 9.013684 25 6 0 1.302026 5.905740 8.169085 26 6 0 0.056819 9.654379 2.746423 27 6 0 1.182326 9.332453 1.990232 28 6 0 1.304666 9.809513 0.695291 29 6 0 0.340838 10.608769 0.103114 30 6 0 -0.787651 10.936435 0.846307 31 6 0 -0.908128 10.458258 2.139700 32 1 0 4.035950 11.799276 6.008461 33 1 0 0.825727 12.505547 3.456183 34 1 0 0.919316 7.960267 5.317104 35 1 0 -2.220489 8.950633 4.131630 36 1 0 -2.756212 7.023491 8.943633 37 1 0 -1.010036 6.833135 10.484831 38 1 0 0.659250 5.832717 11.987174 39 1 0 3.170994 4.943576 8.610102 40 1 0 1.477347 5.927325 7.100007 41 1 0 1.958722 8.715626 2.422272 42 1 0 0.471861 10.964785 -0.911445 43 1 0 -1.573597 11.558375 0.434841 44 1 0 -0.944864 11.045773 4.893620 45 1 0 -0.215963 10.058804 6.173009 46 1 0 -0.485714 6.482532 3.612163 47 1 0 -2.261915 6.493566 3.598140 48 1 0 -1.360940 7.421067 2.387178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896668 0.000000 3 F 8.727227 5.419633 0.000000 4 O 4.652282 4.243737 4.787546 0.000000 5 N 5.466563 3.876693 5.517722 2.838362 0.000000 6 N 5.977949 5.185314 6.114022 3.095698 1.352145 7 N 7.655764 5.296359 5.429076 4.448988 2.190467 8 N 2.553426 5.242806 7.427189 2.771470 4.367514 9 N 9.349792 12.646141 13.145071 8.993075 10.098503 10 C 7.255437 5.830046 6.015691 4.042055 2.082864 11 C 6.608474 3.990776 5.078067 3.763959 1.344944 12 C 4.094809 3.022543 5.800211 2.419316 1.446602 13 C 4.035044 2.885071 4.878636 1.403314 2.487912 14 C 2.848245 2.997880 5.891233 2.440476 3.845619 15 C 3.718704 3.811897 5.633328 2.949680 5.044162 16 C 1.734156 4.212768 7.180155 2.946755 4.274523 17 C 1.718464 6.312729 9.542359 4.991413 5.931318 18 C 2.540030 6.323717 8.796575 4.085675 5.333438 19 C 8.192878 11.534237 12.250013 7.963467 9.106219 20 C 3.986611 7.605370 9.491300 4.754005 6.024911 21 C 4.705204 8.676830 10.828249 6.063610 6.993380 22 C 6.079422 9.900315 11.621309 6.945286 7.892300 23 C 6.761648 10.172936 11.210325 6.748327 7.941804 24 C 6.292597 9.281471 9.924701 5.602009 7.102825 25 C 4.975583 7.967901 8.994090 4.472924 6.095894 26 C 5.262909 2.374748 3.622079 2.357025 2.981263 27 C 6.428709 3.623306 2.346590 2.643848 3.599005 28 C 7.598587 4.076003 1.343637 4.028223 4.600596 29 C 7.839988 3.615090 2.350487 4.941563 5.075975 30 C 6.918808 2.342550 3.607343 4.793809 4.656327 31 C 5.594968 1.355356 4.064569 3.683338 3.646876 32 H 8.051839 6.904994 6.651070 4.770894 3.124340 33 H 6.774403 3.368112 4.859858 4.238403 2.133844 34 H 4.139529 4.783929 5.734627 0.973454 3.216808 35 H 2.846533 2.273828 6.228499 3.356639 4.118203 36 H 2.454836 7.222905 10.621089 6.054074 6.856488 37 H 4.433091 8.678385 11.348399 6.563553 7.238669 38 H 6.778866 10.754284 12.659948 7.962199 8.729993 39 H 7.115255 9.728512 9.772170 5.791066 7.435831 40 H 4.914248 7.362847 8.002628 3.636367 5.620005 41 H 6.572549 4.511692 2.587929 2.244648 3.715140 42 H 8.874290 4.501551 2.594515 5.984732 6.037904 43 H 7.356538 2.554679 4.505875 5.763232 5.390863 44 H 4.133824 2.331830 6.137796 3.359708 2.076119 45 H 3.536051 3.864918 6.737795 2.713843 2.043648 46 H 4.210924 4.653888 5.519076 2.609280 5.163144 47 H 3.469680 4.388376 6.611012 3.935004 5.954092 48 H 4.613229 3.479319 4.914920 3.342476 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457720 6.418034 0.000000 9 N 9.114886 11.203568 7.625493 0.000000 10 C 1.319913 1.359458 5.741803 9.892516 0.000000 11 C 2.203862 1.320522 5.641907 11.270506 2.087288 12 C 2.435433 3.601307 3.344725 9.965420 3.472418 13 C 3.303308 4.372492 2.957974 9.973690 4.272761 14 C 4.627363 5.866903 2.475138 10.038998 5.723429 15 C 5.746359 6.874850 3.182905 10.375879 6.757501 16 C 4.744572 6.429242 1.302478 8.885829 6.003411 17 C 6.063075 8.059965 2.305039 7.760474 7.381403 18 C 5.260501 7.368911 1.379569 6.862781 6.565652 19 C 8.190588 10.336698 6.483217 1.159634 9.053873 20 C 5.623835 7.852335 2.463279 5.388109 6.850042 21 C 6.506156 8.760149 3.726225 4.831170 7.694543 22 C 7.214889 9.469878 4.871031 3.508438 8.295385 23 C 7.143213 9.353026 5.080210 2.595388 8.127012 24 C 6.346023 8.504689 4.247560 3.510245 7.326877 25 C 5.535530 7.715275 2.868341 4.833074 6.648045 26 C 4.006495 4.281183 4.423668 11.317553 4.601625 27 C 4.350200 4.329964 5.192405 11.495549 4.677911 28 C 5.415355 4.865859 6.543595 12.811323 5.495189 29 C 6.108844 5.333367 7.212185 13.893692 6.176461 30 C 5.870058 5.289933 6.683891 13.756050 6.118651 31 C 4.887223 4.783468 5.352543 12.532901 5.380520 32 H 2.098876 2.150929 6.372580 9.604321 1.080691 33 H 3.231960 2.147884 6.119671 12.209861 3.147004 34 H 3.242370 4.981869 1.940931 8.135447 4.357401 35 H 5.105765 6.107528 3.316849 10.932710 6.143370 36 H 6.933273 8.957719 3.347535 7.717305 8.240831 37 H 6.868930 9.080729 4.065239 5.634845 8.084204 38 H 8.032336 10.272227 5.828227 3.489522 9.082988 39 H 6.610670 8.651951 4.887951 3.492837 7.467615 40 H 5.150359 7.212383 2.524443 5.647083 6.232778 41 H 4.139035 4.396990 4.943538 10.696290 4.476662 42 H 7.045755 6.041377 8.287066 14.896867 6.985870 43 H 6.668366 5.972412 7.441553 14.664000 6.893693 44 H 3.259708 3.972874 4.039780 10.880225 4.124337 45 H 2.514022 4.193952 2.734324 9.117788 3.749456 46 H 5.639138 6.896831 3.003290 9.652980 6.632619 47 H 6.652386 7.873258 3.486006 10.573352 7.727698 48 H 6.077918 6.861606 4.185707 11.333290 6.940983 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341556 1.553605 0.000000 14 C 4.761321 2.550052 1.564034 0.000000 15 C 5.836562 3.921451 2.559726 1.535478 0.000000 16 C 5.440332 2.967201 2.521448 1.506359 2.487618 17 C 7.216834 4.772945 4.810976 3.917130 4.685169 18 C 6.660089 4.353710 4.258094 3.669365 4.360600 19 C 10.316062 8.894141 8.894572 8.911581 9.277886 20 C 7.360513 5.317594 5.263899 4.932124 5.495773 21 C 8.329506 6.337131 6.494185 6.138179 6.787860 22 C 9.198842 7.409571 7.556987 7.334839 7.902964 23 C 9.201047 7.604585 7.592231 7.529713 7.943114 24 C 8.332489 6.780539 6.574060 6.590290 6.879184 25 C 7.369325 5.594523 5.325814 5.230662 5.568211 26 C 3.217574 2.512070 1.526220 2.538037 3.004606 27 C 3.594248 3.566195 2.532646 3.629448 3.683500 28 C 4.229587 4.701086 3.806253 4.779609 4.687613 29 C 4.541528 5.062623 4.350428 5.133943 5.129503 30 C 4.243712 4.382529 3.848956 4.427870 4.662700 31 C 3.587119 3.107746 2.563073 3.125046 3.627846 32 H 3.130625 4.458662 5.201511 6.632106 7.611728 33 H 1.080525 2.857290 3.530625 4.814848 5.834473 34 H 4.346087 2.647235 1.924675 2.497886 3.087357 35 H 4.881455 2.752506 2.166791 1.092304 2.155047 36 H 8.141547 5.731078 5.870001 4.953892 5.685173 37 H 8.568740 6.484854 6.782001 6.303490 7.067944 38 H 10.027205 8.261976 8.513449 8.264618 8.883897 39 H 8.584780 7.244528 6.919476 7.065961 7.216366 40 H 6.835264 5.128267 4.622234 4.608488 4.788855 41 H 3.890996 3.804657 2.724042 3.871327 3.833919 42 H 5.365168 6.107071 5.433257 6.185861 6.097900 43 H 4.904061 5.065631 4.698151 5.102209 5.376032 44 H 2.740762 1.090564 2.189778 2.811709 4.229964 45 H 3.310520 1.090417 2.180626 2.759263 4.195799 46 H 6.011855 4.217486 2.779041 2.168627 1.091927 47 H 6.795797 4.716807 3.511153 2.172378 1.092462 48 H 5.800219 4.242993 2.824066 2.173741 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431743 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735732 6.614313 5.703152 0.000000 20 C 3.596451 2.537599 1.474764 4.228476 0.000000 21 C 4.717104 3.035204 2.503632 3.719973 1.400000 22 C 5.973018 4.411909 3.775577 2.453707 2.420790 23 C 6.316862 5.203207 4.267407 1.435754 2.792722 24 C 5.537980 4.938900 3.764604 2.454495 2.420649 25 C 4.155222 3.756300 2.486661 3.721085 1.399563 26 C 3.866598 6.243134 5.750799 10.267276 6.753492 27 C 4.883232 7.243202 6.559691 10.510817 7.371013 28 C 6.139050 8.536739 7.913705 11.847690 8.752725 29 C 6.585599 8.990661 8.553626 12.890568 9.543820 30 C 5.873353 8.211420 7.955670 12.701685 9.082114 31 C 4.526569 6.845379 6.597952 11.457360 7.748659 32 H 6.796848 7.995110 7.091377 8.860810 7.165871 33 H 5.699435 7.612932 7.191127 11.224706 8.043354 34 H 2.465324 4.208091 3.188221 7.078572 3.782477 35 H 2.119889 4.265959 4.328691 9.791866 5.699092 36 H 3.490293 1.079728 2.208207 6.610717 2.939268 37 H 4.822890 2.753914 2.728910 4.585233 2.160663 38 H 6.860233 5.078115 4.649190 2.674220 3.403874 39 H 6.179572 5.875422 4.633395 2.675615 3.403749 40 H 3.776937 4.022122 2.685671 4.594854 2.150319 41 H 4.905705 7.147541 6.289747 9.754638 6.914179 42 H 7.651009 10.058593 9.631646 13.909773 10.615951 43 H 6.516167 8.768621 8.653599 13.591671 9.855022 44 H 3.360063 5.098151 4.953643 9.792561 6.061742 45 H 2.574923 3.925570 3.505195 8.033410 4.421399 46 H 2.772041 4.808926 4.204786 8.592074 5.104838 47 H 2.697998 4.502236 4.416594 9.465926 5.610542 48 H 3.440249 5.717169 5.413433 10.251424 6.539520 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407758 1.399459 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413710 2.788630 2.408001 1.386175 0.000000 26 C 8.008943 9.046849 9.005009 7.912185 6.708808 27 C 8.684999 9.588937 9.348344 8.143262 7.066464 28 C 10.068223 10.972514 10.709585 9.484604 8.431906 29 C 10.821553 11.825510 11.689698 10.520382 9.386280 30 C 10.294533 11.398774 11.425356 10.350104 9.126759 31 C 8.937439 10.065878 10.152146 9.127188 7.871702 32 H 7.919830 8.351849 8.078736 7.333184 6.846634 33 H 9.042456 9.998623 10.057711 9.169822 8.123777 34 H 5.100148 5.985521 5.825334 4.716002 3.535724 35 H 6.793243 8.061651 8.386871 7.535406 6.162835 36 H 2.942314 4.261367 5.271720 5.279889 4.280022 37 H 1.084508 2.133704 3.385937 3.872478 3.401232 38 H 2.147356 1.083905 2.156638 3.407116 3.872505 39 H 3.872198 3.407247 2.156109 1.083987 2.147858 40 H 3.394854 3.872188 3.391295 2.142978 1.083573 41 H 8.246945 9.035983 8.663401 7.405623 6.430596 42 H 11.899706 12.892601 12.728966 11.540110 10.427806 43 H 11.020184 12.176585 12.286736 11.258023 10.002001 44 H 6.998824 8.151633 8.473099 7.720554 6.495932 45 H 5.339606 6.428718 6.726437 6.025662 4.851449 46 H 6.463731 7.450387 7.320600 6.160142 4.928919 47 H 6.816345 7.972973 8.115168 7.141688 5.825870 48 H 7.845053 8.947099 8.939449 7.825688 6.543550 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405895 1.385433 0.000000 29 C 2.824643 2.428641 1.385081 0.000000 30 C 2.442793 2.786060 2.381292 1.390391 0.000000 31 C 1.394796 2.379028 2.720963 2.393794 1.384209 32 H 5.574492 5.511312 6.296732 7.067127 7.117546 33 H 3.037126 3.513503 3.888509 3.882777 3.446238 34 H 3.197236 3.608344 4.992931 5.876639 5.635543 35 H 2.756844 4.038629 4.997281 5.053588 4.097534 36 H 7.296584 8.318244 9.606654 10.029991 9.206143 37 H 8.305454 9.122021 10.490556 11.129255 10.477962 38 H 10.017959 10.604745 11.989082 12.811828 12.339383 39 H 8.140791 8.187779 9.476537 10.605330 10.576471 40 H 5.904450 6.147498 7.491434 8.494944 8.326474 41 H 2.145593 1.081631 2.146355 3.402945 3.867587 42 H 3.907610 3.404261 2.147049 1.083164 2.162606 43 H 3.409819 3.868990 3.377980 2.162604 1.083432 44 H 2.747690 3.986235 4.920842 4.979252 4.051841 45 H 3.461136 4.469723 5.690329 6.120140 5.428703 46 H 3.332335 3.679003 4.773092 5.479274 5.251512 47 H 4.011570 4.744201 5.669439 5.993699 5.430021 48 H 2.669603 3.206114 3.958866 4.274862 3.880819 31 32 33 34 35 31 C 0.000000 32 H 6.419467 0.000000 33 H 2.988440 4.161548 0.000000 34 H 4.435697 4.992932 4.912368 0.000000 35 H 2.821881 7.126029 4.730018 3.499222 0.000000 36 H 7.842611 8.806635 8.543730 5.247740 5.211166 37 H 9.099072 8.376301 9.216733 5.630118 6.805303 38 H 10.992045 9.096534 10.831998 7.005993 8.928822 39 H 9.429584 7.383584 9.447040 5.001431 8.073494 40 H 7.129129 6.497517 7.548183 2.760977 5.623668 41 H 3.366815 5.165707 4.088539 3.167172 4.521387 42 H 3.386801 7.828423 4.644927 6.929803 6.061201 43 H 2.135334 7.911402 3.972706 6.557247 4.570015 44 H 2.816133 5.159375 2.707795 3.629719 2.568552 45 H 4.111720 4.597291 3.801685 2.534816 3.068125 46 H 4.260631 7.379393 6.166110 2.657937 3.061179 47 H 4.436054 8.580403 6.760000 3.902087 2.514659 48 H 3.080716 7.836379 5.637040 3.751636 2.474169 36 37 38 39 40 36 H 0.000000 37 H 2.336805 0.000000 38 H 4.727204 2.458533 0.000000 39 H 6.290394 4.956416 4.301633 0.000000 40 H 4.745899 4.297045 4.956070 2.473174 0.000000 41 H 8.223264 8.795576 10.074082 7.347598 5.466950 42 H 11.093999 12.212357 13.883357 11.584478 9.516846 43 H 9.714077 11.119703 13.085303 11.536966 9.243453 44 H 5.988518 7.000872 8.948052 8.245565 6.077315 45 H 4.831392 5.443097 7.240879 6.601247 4.560235 46 H 5.819998 6.901550 8.477854 6.381166 4.040658 47 H 5.394391 7.007783 8.907627 7.552399 5.154201 48 H 6.715054 8.126548 9.938005 8.087098 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950594 2.519669 0.000000 44 H 4.468552 5.975989 4.531972 0.000000 45 H 4.538878 7.175193 6.084279 1.772637 0.000000 46 H 3.518212 6.439764 6.086300 4.761945 4.406860 47 H 4.912636 6.913876 6.011034 4.912788 4.850443 48 H 3.563323 5.176680 4.579756 4.426496 4.754066 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774107 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322663 0.0729774 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5524768348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5100235819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000013 0.000017 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3635 726. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001695 0.000001373 0.000000458 2 9 0.000000352 0.000001198 0.000001060 3 9 -0.000001193 -0.000000211 -0.000000384 4 8 0.000000132 -0.000001481 0.000000390 5 7 0.000000493 0.000000219 -0.000000253 6 7 0.000004011 0.000000073 0.000000610 7 7 0.000000385 -0.000001272 0.000000072 8 7 -0.000000316 -0.000000900 0.000001212 9 7 -0.000000524 -0.000002807 -0.000002011 10 6 0.000000072 -0.000002653 0.000000295 11 6 0.000001682 0.000000550 -0.000000148 12 6 0.000000475 0.000000569 0.000001101 13 6 -0.000000034 0.000001677 0.000000223 14 6 0.000000573 0.000000420 -0.000000378 15 6 -0.000000589 0.000000785 0.000000297 16 6 -0.000000858 0.000000782 0.000001040 17 6 0.000001085 0.000000495 -0.000000206 18 6 0.000000698 -0.000000033 -0.000000463 19 6 0.000000860 -0.000002559 -0.000000109 20 6 -0.000000217 0.000000359 -0.000001722 21 6 -0.000000304 -0.000000314 -0.000000082 22 6 -0.000000915 -0.000000215 -0.000000207 23 6 0.000000969 -0.000002796 -0.000001881 24 6 -0.000000975 -0.000000820 -0.000001869 25 6 -0.000000114 -0.000001157 -0.000000847 26 6 -0.000000291 0.000000260 -0.000000756 27 6 0.000000130 -0.000000211 -0.000000665 28 6 -0.000000218 0.000000291 0.000000130 29 6 -0.000000896 0.000001614 0.000000640 30 6 -0.000000100 0.000001381 0.000001146 31 6 -0.000001355 0.000002093 -0.000000562 32 1 0.000001987 -0.000001589 0.000000123 33 1 0.000001277 0.000000447 0.000000795 34 1 -0.000000047 -0.000000173 -0.000000021 35 1 -0.000001104 0.000002192 0.000000364 36 1 -0.000000173 0.000000500 0.000000352 37 1 0.000001106 -0.000000910 0.000000076 38 1 0.000000319 -0.000001896 -0.000000238 39 1 -0.000000546 -0.000001666 -0.000001171 40 1 -0.000001060 -0.000001264 -0.000000109 41 1 -0.000000661 0.000000089 -0.000000203 42 1 -0.000000232 0.000001348 0.000000379 43 1 0.000000265 0.000001556 0.000001315 44 1 0.000000912 0.000000723 0.000000930 45 1 0.000000439 -0.000000038 0.000001152 46 1 -0.000001329 0.000000702 -0.000000289 47 1 -0.000001337 0.000001673 0.000000403 48 1 -0.000001137 0.000001599 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004011 RMS 0.000001060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001912 RMS 0.000000481 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 4.09D-11 DEPred=-9.47D-12 R=-4.32D+00 Trust test=-4.32D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00034 0.00214 0.00291 0.00490 Eigenvalues --- 0.00543 0.00645 0.00773 0.00982 0.01234 Eigenvalues --- 0.01363 0.01509 0.01617 0.01699 0.01728 Eigenvalues --- 0.01792 0.01985 0.02004 0.02034 0.02081 Eigenvalues --- 0.02106 0.02147 0.02193 0.02233 0.02303 Eigenvalues --- 0.02316 0.02451 0.02600 0.02722 0.02792 Eigenvalues --- 0.02911 0.02998 0.03221 0.03488 0.04032 Eigenvalues --- 0.04351 0.04547 0.04662 0.05042 0.05233 Eigenvalues --- 0.05382 0.05574 0.05770 0.06194 0.06943 Eigenvalues --- 0.07247 0.07620 0.07942 0.08465 0.09637 Eigenvalues --- 0.11012 0.11534 0.11919 0.12733 0.13309 Eigenvalues --- 0.13652 0.13773 0.14069 0.14661 0.15108 Eigenvalues --- 0.15352 0.15478 0.15616 0.15838 0.15975 Eigenvalues --- 0.16033 0.17214 0.17779 0.18442 0.19273 Eigenvalues --- 0.19429 0.20213 0.20305 0.20610 0.21589 Eigenvalues --- 0.21798 0.21861 0.22159 0.22659 0.23108 Eigenvalues --- 0.23503 0.24331 0.24707 0.25504 0.26535 Eigenvalues --- 0.26849 0.27666 0.28257 0.28832 0.29517 Eigenvalues --- 0.30013 0.30538 0.32430 0.32672 0.32848 Eigenvalues --- 0.33481 0.34019 0.34318 0.34443 0.34570 Eigenvalues --- 0.34678 0.34845 0.35085 0.35404 0.35541 Eigenvalues --- 0.35754 0.35874 0.36127 0.36202 0.36418 Eigenvalues --- 0.36584 0.37197 0.37810 0.37911 0.39383 Eigenvalues --- 0.40951 0.41644 0.42167 0.42461 0.43872 Eigenvalues --- 0.44139 0.45104 0.45841 0.46563 0.46696 Eigenvalues --- 0.47920 0.48715 0.49150 0.49274 0.49777 Eigenvalues --- 0.50163 0.51895 0.52062 0.53415 0.57495 Eigenvalues --- 0.60269 0.62712 1.23115 Eigenvalue 1 is 3.19D-06 Eigenvector: D18 D71 D27 D17 D7 1 -0.23147 0.20225 0.18331 -0.15547 0.15091 D19 D9 D64 D76 D2 1 -0.14783 -0.14705 -0.14277 0.14266 -0.14252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-1.14114309D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03533 0.93289 0.01103 -0.06695 0.08769 Iteration 1 RMS(Cart)= 0.00005808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53910 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55518 0.00000 0.00000 0.00001 0.00001 2.55519 R8 2.54158 0.00000 0.00000 0.00001 0.00001 2.54159 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73369 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49542 0.00000 0.00000 -0.00001 -0.00001 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00001 0.00001 2.04190 R18 2.93589 0.00000 0.00000 -0.00001 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00002 0.00002 2.95561 R22 2.88414 0.00000 0.00000 -0.00001 0.00000 2.88414 R23 2.90163 0.00000 0.00000 -0.00001 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71318 0.00000 0.00000 0.00001 0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64459 0.00000 0.00000 0.00000 0.00001 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64352 0.00000 0.00000 0.00001 0.00001 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 -0.00001 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63578 0.00000 0.00000 0.00000 0.00001 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61808 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 -0.00001 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25784 0.00000 0.00000 0.00001 0.00001 2.25785 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14425 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95466 0.00000 0.00000 0.00001 0.00001 1.95467 A16 1.90276 0.00000 0.00000 0.00000 -0.00001 1.90275 A17 1.85839 0.00000 0.00000 -0.00001 0.00000 1.85838 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91468 0.00000 0.00000 0.00001 0.00000 1.91469 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86860 A24 1.91565 0.00000 0.00000 0.00001 0.00002 1.91566 A25 1.90766 0.00000 0.00001 -0.00001 0.00000 1.90766 A26 1.92728 0.00000 -0.00001 -0.00001 -0.00001 1.92727 A27 1.94335 0.00000 0.00000 0.00000 -0.00001 1.94334 A28 1.92682 0.00000 0.00000 0.00001 0.00001 1.92683 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91510 0.00000 0.00000 0.00001 0.00000 1.91510 A31 1.90282 0.00000 0.00000 -0.00001 -0.00001 1.90281 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 0.00000 0.00001 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 -0.00001 -0.00001 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14461 0.00000 0.00000 0.00001 0.00002 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-2.84839 D69 -0.01459 0.00000 0.00000 0.00001 0.00001 -0.01459 D70 3.13829 0.00000 -0.00001 0.00001 0.00000 3.13830 D71 3.10361 0.00000 0.00000 -0.00004 -0.00004 3.10357 D72 -0.02668 0.00000 -0.00001 -0.00004 -0.00005 -0.02673 D73 2.83212 0.00000 -0.00001 -0.00003 -0.00003 2.83209 D74 -0.30779 0.00000 -0.00001 -0.00005 -0.00006 -0.30784 D75 -0.32128 0.00000 0.00000 -0.00003 -0.00003 -0.32131 D76 2.82199 0.00000 -0.00001 -0.00005 -0.00005 2.82194 D77 3.13137 0.00000 0.00000 -0.00001 -0.00002 3.13135 D78 -0.02954 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01190 0.00000 0.00000 0.00001 0.00001 -0.01189 D80 3.11038 0.00000 0.00001 0.00002 0.00003 3.11041 D81 -3.13499 0.00000 0.00000 0.00001 0.00001 -3.13498 D82 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00075 D83 0.00826 0.00000 -0.00001 -0.00001 -0.00002 0.00824 D84 -3.13919 0.00000 -0.00001 -0.00002 -0.00003 -3.13922 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13900 0.00000 0.00001 0.00001 0.00002 3.13902 D87 -3.11526 0.00000 0.00000 -0.00001 -0.00002 -3.11528 D88 0.01647 0.00000 0.00001 -0.00001 0.00000 0.01647 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D90 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D91 0.00714 0.00000 -0.00001 -0.00001 -0.00002 0.00713 D92 -3.13067 0.00000 -0.00001 -0.00001 -0.00002 -3.13069 D93 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D94 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D95 -0.00467 0.00000 -0.00001 0.00000 0.00000 -0.00468 D96 3.13966 0.00000 0.00000 0.00001 0.00000 3.13966 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13577 0.00000 0.00001 0.00001 0.00003 -3.13575 D99 3.13878 0.00000 0.00001 0.00000 0.00001 3.13879 D100 0.00307 0.00000 0.00001 0.00001 0.00002 0.00309 D101 -3.10864 0.00000 0.00000 0.00003 0.00002 -3.10862 D102 0.02608 0.00000 -0.00001 0.00001 0.00000 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13606 0.00000 0.00000 -0.00002 -0.00002 3.13605 D105 -0.02359 0.00000 0.00000 -0.00002 -0.00003 -0.02362 D106 3.10729 0.00000 0.00000 -0.00003 -0.00004 3.10726 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13277 D108 -0.00188 0.00000 -0.00001 -0.00001 -0.00002 -0.00190 D109 3.13980 0.00000 0.00001 0.00000 0.00000 3.13980 D110 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D111 0.00512 0.00000 0.00001 0.00001 0.00002 0.00515 D112 -3.13459 0.00000 0.00001 0.00002 0.00003 -3.13456 D113 -3.14075 0.00000 -0.00001 0.00001 0.00000 -3.14076 D114 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D115 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D116 3.13959 0.00000 -0.00001 -0.00001 -0.00002 3.13958 D117 0.00053 0.00000 0.00000 -0.00001 0.00000 0.00053 D118 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.14010 0.00000 0.00000 0.00000 0.00001 -3.14009 D120 0.00058 0.00000 0.00000 0.00001 0.00002 0.00060 D121 3.13202 0.00000 0.00001 0.00000 0.00001 3.13203 D122 0.00095 0.00000 0.00001 0.00001 0.00002 0.00097 D123 -0.00868 0.00000 0.00000 -0.00001 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.840757D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991762 7.925981 6.672892 2 9 0 -2.016725 10.808364 2.836454 3 9 0 2.401832 9.484304 -0.008830 4 8 0 1.073578 8.395164 4.459959 5 7 0 1.118813 11.162748 5.088389 6 7 0 2.141184 10.899760 5.933319 7 7 0 2.716555 12.529751 4.474648 8 7 0 -0.509365 7.358209 6.484876 9 7 0 3.786652 4.284771 11.984538 10 6 0 3.070460 11.744007 5.526061 11 6 0 1.482664 12.129664 4.227242 12 6 0 -0.105837 10.394580 5.141447 13 6 0 -0.065399 9.168545 4.188092 14 6 0 -1.363884 8.315509 4.368363 15 6 0 -1.368264 7.099349 3.431016 16 6 0 -1.496643 7.856810 5.797030 17 6 0 -2.208049 7.236971 8.038246 18 6 0 -0.889395 7.009080 7.764282 19 6 0 2.996880 4.747986 11.272889 20 6 0 0.111133 6.432787 8.681755 21 6 0 -0.107151 6.404084 10.064335 22 6 0 0.833365 5.849641 10.917500 23 6 0 2.017840 5.320568 10.392528 24 6 0 2.251744 5.352445 9.013695 25 6 0 1.301985 5.905691 8.169094 26 6 0 0.056826 9.654360 2.746429 27 6 0 1.182320 9.332429 1.990220 28 6 0 1.304647 9.809511 0.695289 29 6 0 0.340830 10.608800 0.103140 30 6 0 -0.787645 10.936471 0.846350 31 6 0 -0.908122 10.458262 2.139732 32 1 0 4.035986 11.799407 6.008326 33 1 0 0.825642 12.505614 3.456187 34 1 0 0.919352 7.960234 5.317085 35 1 0 -2.220473 8.950595 4.131604 36 1 0 -2.756250 7.023441 8.943616 37 1 0 -1.010034 6.833186 10.484848 38 1 0 0.659236 5.832750 11.987195 39 1 0 3.170935 4.943492 8.610115 40 1 0 1.477286 5.927227 7.100015 41 1 0 1.958717 8.715598 2.422255 42 1 0 0.471855 10.964843 -0.911408 43 1 0 -1.573588 11.558432 0.434908 44 1 0 -0.944837 11.045742 4.893664 45 1 0 -0.215858 10.058788 6.173023 46 1 0 -0.485674 6.482498 3.612217 47 1 0 -2.261872 6.493536 3.598131 48 1 0 -1.360850 7.421023 2.387195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896640 0.000000 3 F 8.727235 5.419633 0.000000 4 O 4.652331 4.243734 4.787542 0.000000 5 N 5.466638 3.876648 5.517695 2.838396 0.000000 6 N 5.978082 5.185281 6.113967 3.095735 1.352151 7 N 7.655838 5.296300 5.429122 4.449090 2.190469 8 N 2.553430 5.242774 7.427218 2.771510 4.367568 9 N 9.349806 12.646102 13.145103 8.993074 10.098554 10 C 7.255554 5.829997 6.015674 4.042136 2.082869 11 C 6.608528 3.990720 5.078100 3.764041 1.344950 12 C 4.094859 3.022533 5.800203 2.419320 1.446604 13 C 4.035071 2.885066 4.878635 1.403317 2.487919 14 C 2.848257 2.997878 5.891224 2.440482 3.845646 15 C 3.718713 3.811928 5.633310 2.949652 5.044170 16 C 1.734156 4.212739 7.180171 2.946798 4.274577 17 C 1.718468 6.312693 9.542377 4.991455 5.931390 18 C 2.540036 6.323679 8.796600 4.085712 5.333503 19 C 8.192891 11.534204 12.250060 7.963480 9.106281 20 C 3.986617 7.605326 9.491328 4.754027 6.024966 21 C 4.705213 8.676775 10.828269 6.063625 6.993419 22 C 6.079431 9.900266 11.621341 6.945303 7.892346 23 C 6.761655 10.172899 11.210370 6.748344 7.941863 24 C 6.292599 9.281443 9.924754 5.602029 7.102899 25 C 4.975585 7.967878 8.994141 4.472955 6.095977 26 C 5.262917 2.374751 3.622075 2.357020 2.981246 27 C 6.428723 3.623312 2.346588 2.643843 3.598994 28 C 7.598589 4.076004 1.343636 4.028215 4.600556 29 C 7.839983 3.615093 2.350480 4.941556 5.075907 30 C 6.918799 2.342555 3.607338 4.793805 4.656252 31 C 5.594957 1.355357 4.064568 3.683336 3.646827 32 H 8.051976 6.904944 6.651039 4.770973 3.124343 33 H 6.774422 3.368052 4.859941 4.238494 2.133852 34 H 4.139589 4.783923 5.734623 0.973455 3.216859 35 H 2.846553 2.273815 6.228463 3.356649 4.118239 36 H 2.454838 7.222878 10.621109 6.054121 6.856584 37 H 4.433109 8.678329 11.348416 6.563574 7.238706 38 H 6.778880 10.754234 12.659980 7.962219 8.730040 39 H 7.115259 9.728500 9.772242 5.791092 7.435920 40 H 4.914248 7.362850 8.002703 3.636425 5.620126 41 H 6.572568 4.511692 2.587939 2.244636 3.715138 42 H 8.874285 4.501553 2.594505 5.984723 6.037822 43 H 7.356518 2.554681 4.505871 5.763227 5.390777 44 H 4.133819 2.331824 6.137812 3.359712 2.076117 45 H 3.536153 3.864929 6.737777 2.713831 2.043650 46 H 4.210920 4.653928 5.519105 2.609257 5.163158 47 H 3.469696 4.388393 6.610976 3.934992 5.954111 48 H 4.613248 3.479380 4.914859 3.342415 5.238863 6 7 8 9 10 6 N 0.000000 7 N 2.261779 0.000000 8 N 4.457826 6.418133 0.000000 9 N 9.114982 11.203716 7.625488 0.000000 10 C 1.319911 1.359454 5.741924 9.892676 0.000000 11 C 2.203863 1.320518 5.641974 11.270597 2.087285 12 C 2.435441 3.601315 3.344725 9.965397 3.472425 13 C 3.303322 4.372538 2.957979 9.973671 4.272795 14 C 4.627413 5.866951 2.475126 10.038973 5.723484 15 C 5.746379 6.874895 3.182887 10.375825 6.757538 16 C 4.744672 6.429317 1.302479 8.885827 6.003511 17 C 6.063215 8.060055 2.305035 7.760486 7.381538 18 C 5.260630 7.369015 1.379563 6.862786 6.565791 19 C 8.190699 10.336854 6.483217 1.159634 9.054046 20 C 5.623953 7.852448 2.463270 5.388115 6.850187 21 C 6.506259 8.760235 3.726213 4.831187 7.694668 22 C 7.214995 9.469986 4.871023 3.508460 8.295526 23 C 7.143328 9.353172 5.080206 2.595393 8.127180 24 C 6.346152 8.504865 4.247558 3.510239 7.327069 25 C 5.535672 7.715446 2.868342 4.833070 6.648237 26 C 4.006475 4.281212 4.423671 11.317541 4.601627 27 C 4.350170 4.330027 5.192425 11.495555 4.677922 28 C 5.415293 4.865876 6.543610 12.811333 5.495155 29 C 6.108758 5.333311 7.212193 13.893691 6.176379 30 C 5.869979 5.289849 6.683889 13.756037 6.118561 31 C 4.887177 4.783428 5.352533 12.532881 5.380472 32 H 2.098872 2.150923 6.372720 9.604532 1.080690 33 H 3.231966 2.147882 6.119720 12.209939 3.147004 34 H 3.242442 4.981980 1.940980 8.135439 4.357507 35 H 5.105828 6.107560 3.316846 10.932705 6.143422 36 H 6.933441 8.957830 3.347532 7.717324 8.240993 37 H 6.869033 9.080795 4.065231 5.634863 8.084315 38 H 8.032445 10.272329 5.828222 3.489553 9.083127 39 H 6.610806 8.652161 4.887956 3.492814 7.467830 40 H 5.150537 7.212605 2.524458 5.647070 6.233014 41 H 4.139014 4.397090 4.943564 10.696300 4.476701 42 H 7.045650 6.041292 8.287075 14.896867 6.985761 43 H 6.668276 5.972293 7.441542 14.663978 6.893581 44 H 3.259712 3.972865 4.039738 10.880175 4.124332 45 H 2.514029 4.193946 2.734324 9.117733 3.749454 46 H 5.639158 6.896908 3.003264 9.652902 6.632674 47 H 6.652430 7.873304 3.486005 10.573321 7.727750 48 H 6.077899 6.861618 4.185685 11.333219 6.940978 11 12 13 14 15 11 C 0.000000 12 C 2.523811 0.000000 13 C 3.341595 1.553604 0.000000 14 C 4.761358 2.550074 1.564043 0.000000 15 C 5.836594 3.921460 2.559725 1.535475 0.000000 16 C 5.440385 2.967223 2.521466 1.506359 2.487620 17 C 7.216894 4.772970 4.810989 3.917129 4.685163 18 C 6.660157 4.353715 4.258098 3.669354 4.360580 19 C 10.316161 8.894125 8.894563 8.911564 9.277843 20 C 7.360583 5.317580 5.263890 4.932105 5.495742 21 C 8.329552 6.337104 6.494168 6.138161 6.787836 22 C 9.198904 7.409546 7.556973 7.334822 7.902935 23 C 9.201138 7.604568 7.592222 7.529694 7.943073 24 C 8.332606 6.780533 6.574057 6.590268 6.879131 25 C 7.369442 5.594527 5.325817 5.230643 5.568162 26 C 3.217600 2.512070 1.526220 2.538033 3.004600 27 C 3.594301 3.566195 2.532647 3.629442 3.683479 28 C 4.229598 4.701074 3.806250 4.779600 4.687604 29 C 4.541479 5.062602 4.350424 5.133942 5.129523 30 C 4.243636 4.382507 3.848953 4.427875 4.662738 31 C 3.587080 3.107734 2.563071 3.125045 3.627870 32 H 3.130621 4.458667 5.201543 6.632166 7.611767 33 H 1.080528 2.857309 3.530675 4.814880 5.834514 34 H 4.346174 2.647244 1.924675 2.497891 3.087323 35 H 4.881481 2.752556 2.166804 1.092307 2.155040 36 H 8.141627 5.731122 5.870022 4.953893 5.685159 37 H 8.568772 6.484831 6.781989 6.303481 7.067936 38 H 10.027264 8.261955 8.513439 8.264605 8.883875 39 H 8.584924 7.244533 6.919482 7.065943 7.216309 40 H 6.835429 5.128305 4.622263 4.608477 4.788797 41 H 3.891073 3.804651 2.724038 3.871316 3.833883 42 H 5.365097 6.107043 5.433252 6.185862 6.097928 43 H 4.903955 5.065605 4.698146 5.102215 5.376080 44 H 2.740761 1.090564 2.189774 2.811710 4.229970 45 H 3.310524 1.090417 2.180624 2.759308 4.195822 46 H 6.011913 4.217489 2.779049 2.168626 1.091927 47 H 6.795827 4.716827 3.511157 2.172378 1.092462 48 H 5.800228 4.242995 2.824050 2.173740 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226539 1.365957 0.000000 19 C 7.735734 6.614322 5.703158 0.000000 20 C 3.596446 2.537602 1.474763 4.228483 0.000000 21 C 4.717096 3.035212 2.503631 3.719983 1.400000 22 C 5.973013 4.411915 3.775578 2.453720 2.420793 23 C 6.316859 5.203209 4.267407 1.435760 2.792724 24 C 5.537977 4.938896 3.764602 2.454497 2.420649 25 C 4.155222 3.756297 2.486661 3.721088 1.399564 26 C 3.866603 6.243137 5.750799 10.267276 6.753486 27 C 4.883247 7.243216 6.559707 10.510838 7.371025 28 C 6.139058 8.536746 7.913716 11.847714 8.752735 29 C 6.585601 8.990658 8.553627 12.890580 9.543818 30 C 5.873349 8.211408 7.955661 12.701681 9.082100 31 C 4.526559 6.845363 6.597937 11.457350 7.748638 32 H 6.796963 7.995272 7.091544 8.861033 7.166052 33 H 5.699468 7.612959 7.191169 11.224790 8.043401 34 H 2.465375 4.208143 3.188265 7.078578 3.782501 35 H 2.119891 4.265972 4.328695 9.791867 5.699089 36 H 3.490289 1.079729 2.208208 6.610728 2.939274 37 H 4.822886 2.753932 2.728914 4.585241 2.160667 38 H 6.860231 5.078125 4.649194 2.674234 3.403880 39 H 6.179576 5.875420 4.633398 2.675609 3.403751 40 H 3.776945 4.022114 2.685673 4.594851 2.150317 41 H 4.905725 7.147562 6.289770 9.754664 6.914198 42 H 7.651012 10.058590 9.631649 13.909787 10.615951 43 H 6.516155 8.768598 8.653580 13.591659 9.854998 44 H 3.360036 5.098121 4.953600 9.792516 6.061687 45 H 2.574974 3.925626 3.505207 8.033364 4.421373 46 H 2.772039 4.808902 4.204750 8.592009 5.104788 47 H 2.698008 4.502246 4.416593 9.465904 5.610533 48 H 3.440251 5.717168 5.413413 10.251366 6.539482 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407759 1.399462 0.000000 24 C 2.788221 2.425588 1.398895 0.000000 25 C 2.413711 2.788635 2.408003 1.386173 0.000000 26 C 8.008928 9.046840 9.005007 7.912191 6.708817 27 C 8.685003 9.588948 9.348364 8.143289 7.066494 28 C 10.068224 10.972524 10.709608 9.484636 8.431938 29 C 10.821540 11.825506 11.689707 10.520402 9.386302 30 C 10.294506 11.398754 11.425350 10.350110 9.126767 31 C 8.937407 10.065853 10.152132 9.127184 7.871701 32 H 7.919994 8.352036 8.078954 7.333423 6.846866 33 H 9.042477 9.998662 10.057785 9.169923 8.123877 34 H 5.100166 5.985537 5.825344 4.716011 3.535747 35 H 6.793243 8.061652 8.386868 7.535398 6.162830 36 H 2.942336 4.261381 5.271723 5.279882 4.280014 37 H 1.084508 2.133699 3.385935 3.872478 3.401235 38 H 2.147362 1.083906 2.156641 3.407122 3.872511 39 H 3.872201 3.407252 2.156110 1.083989 2.147860 40 H 3.394853 3.872189 3.391294 2.142973 1.083570 41 H 8.246957 9.036002 8.663428 7.405657 6.430633 42 H 11.899693 12.892597 12.728977 11.540134 10.427830 43 H 11.020145 12.176554 12.286720 11.258020 10.002001 44 H 6.998753 8.151569 8.473049 7.720519 6.495904 45 H 5.339568 6.428675 6.726392 6.025624 4.851428 46 H 6.463687 7.450338 7.320538 6.160068 4.928849 47 H 6.816350 7.972971 8.115148 7.141650 5.825834 48 H 7.845025 8.947063 8.939397 7.825622 6.543491 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405890 1.385430 0.000000 29 C 2.824640 2.428641 1.385080 0.000000 30 C 2.442794 2.786064 2.381291 1.390391 0.000000 31 C 1.394799 2.379034 2.720964 2.393794 1.384209 32 H 5.574488 5.511313 6.296687 7.067033 7.117449 33 H 3.037183 3.513600 3.888570 3.882766 3.446180 34 H 3.197231 3.608338 4.992923 5.876633 5.635539 35 H 2.756825 4.038605 4.997247 5.053557 4.097511 36 H 7.296592 8.318262 9.606663 10.029991 9.206135 37 H 8.305441 9.122025 10.490555 11.129239 10.477932 38 H 10.017952 10.604758 11.989092 12.811823 12.339362 39 H 8.140809 8.187819 9.476584 10.605369 10.576494 40 H 5.904485 6.147554 7.491492 8.494994 8.326510 41 H 2.145589 1.081631 2.146360 3.402949 3.867590 42 H 3.907606 3.404259 2.147047 1.083163 2.162604 43 H 3.409819 3.868993 3.377982 2.162607 1.083432 44 H 2.747706 3.986255 4.920854 4.979255 4.051839 45 H 3.461136 4.469714 5.690312 6.120122 5.428694 46 H 3.332358 3.679020 4.773127 5.479334 5.251580 47 H 4.011554 4.744170 5.669413 5.993698 5.430038 48 H 2.669579 3.206053 3.958825 4.274873 3.880869 31 32 33 34 35 31 C 0.000000 32 H 6.419416 0.000000 33 H 2.988418 4.161545 0.000000 34 H 4.435694 4.993043 4.912454 0.000000 35 H 2.821858 7.126086 4.730028 3.499240 0.000000 36 H 7.842602 8.806830 8.543772 5.247796 5.211184 37 H 9.099040 8.376451 9.216736 5.630146 6.805314 38 H 10.992020 9.096720 10.832031 7.006013 8.928829 39 H 9.429595 7.383847 9.447173 5.001441 8.073489 40 H 7.129156 6.497787 7.548331 2.761023 5.623668 41 H 3.366818 5.165737 4.088654 3.167159 4.521364 42 H 3.386800 7.828298 4.644893 6.929794 6.061171 43 H 2.135332 7.911282 3.972604 6.557242 4.569993 44 H 2.816136 5.159369 2.707797 3.629717 2.568584 45 H 4.111720 4.597288 3.801694 2.534810 3.068219 46 H 4.260678 7.379450 6.166184 2.657889 3.061175 47 H 4.436059 8.580462 6.760027 3.902075 2.514646 48 H 3.080751 7.836370 5.637070 3.751577 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336849 0.000000 38 H 4.727226 2.458532 0.000000 39 H 6.290385 4.956417 4.301637 0.000000 40 H 4.745881 4.297048 4.956073 2.473173 0.000000 41 H 8.223288 8.795588 10.074103 7.347645 5.467013 42 H 11.093999 12.212339 13.883351 11.584520 9.516899 43 H 9.714059 11.119660 13.085269 11.536982 9.243481 44 H 5.988508 7.000801 8.947989 8.245547 6.077323 45 H 4.831471 5.443075 7.240841 6.601215 4.560246 46 H 5.819961 6.901521 8.477809 6.381091 4.040578 47 H 5.394388 7.007805 8.907632 7.552352 5.154144 48 H 6.715048 8.126538 9.937976 8.087025 5.700624 41 42 43 44 45 41 H 0.000000 42 H 4.287559 0.000000 43 H 4.950598 2.519673 0.000000 44 H 4.468563 5.975987 4.531962 0.000000 45 H 4.538854 7.175169 6.084268 1.772639 0.000000 46 H 3.518209 6.439834 6.086375 4.761946 4.406856 47 H 4.912598 6.913884 6.011063 4.912796 4.850491 48 H 3.563240 5.176702 4.579829 4.426516 4.754083 46 47 48 46 H 0.000000 47 H 1.776288 0.000000 48 H 1.774103 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322648 0.0729770 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5471824392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5047293027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000026 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3366 3278. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1333 711. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000001582 0.000001092 0.000001642 2 9 0.000001068 0.000001586 0.000000182 3 9 0.000000622 -0.000000692 -0.000000819 4 8 -0.000001376 -0.000001473 0.000003760 5 7 0.000006099 0.000002072 -0.000000178 6 7 -0.000001144 -0.000001279 0.000000019 7 7 0.000002652 0.000001146 -0.000004086 8 7 0.000000057 0.000000971 -0.000002513 9 7 -0.000000455 -0.000003336 -0.000001013 10 6 0.000001369 -0.000004241 0.000002377 11 6 -0.000005734 -0.000001431 0.000001041 12 6 0.000000977 0.000000125 0.000001006 13 6 -0.000001478 -0.000002523 -0.000002034 14 6 -0.000001308 0.000005371 -0.000000088 15 6 -0.000000106 -0.000000855 -0.000000523 16 6 0.000002674 -0.000000063 -0.000001660 17 6 -0.000000986 -0.000001435 -0.000000140 18 6 -0.000000580 0.000000673 0.000001974 19 6 -0.000002013 -0.000000041 -0.000003530 20 6 -0.000001432 -0.000001797 0.000000560 21 6 -0.000000019 -0.000001338 0.000000513 22 6 0.000002483 -0.000002531 -0.000001059 23 6 0.000001311 -0.000002980 -0.000001284 24 6 0.000000334 -0.000002046 0.000001890 25 6 -0.000001070 -0.000000523 0.000000489 26 6 -0.000002018 0.000003773 -0.000001074 27 6 -0.000001739 0.000000678 0.000002577 28 6 0.000000327 0.000000781 -0.000001665 29 6 -0.000001728 0.000002297 0.000001627 30 6 -0.000002232 0.000000517 0.000002172 31 6 0.000001782 0.000000379 -0.000000197 32 1 0.000002654 -0.000001361 0.000000780 33 1 0.000002556 -0.000000764 0.000002103 34 1 -0.000000102 0.000000513 -0.000000545 35 1 0.000001052 0.000001997 0.000001220 36 1 0.000000663 0.000001831 0.000000470 37 1 0.000000696 0.000000257 -0.000000680 38 1 0.000000401 -0.000001066 -0.000001408 39 1 -0.000001719 -0.000001426 -0.000001218 40 1 -0.000000564 -0.000000193 -0.000002267 41 1 -0.000000619 -0.000000330 -0.000001394 42 1 -0.000000329 0.000001239 -0.000000608 43 1 0.000000702 0.000001692 0.000000918 44 1 0.000000599 0.000000606 0.000001102 45 1 0.000000178 -0.000000055 0.000000698 46 1 -0.000000958 0.000000486 -0.000000040 47 1 -0.000001688 0.000001869 0.000000684 48 1 -0.000001438 0.000001828 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005227 RMS 0.000000965 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= 7.36D-10 DEPred=-1.84D-10 R=-4.00D+00 Trust test=-4.00D+00 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00228 0.00265 0.00368 0.00484 Eigenvalues --- 0.00525 0.00689 0.00757 0.00950 0.01227 Eigenvalues --- 0.01506 0.01530 0.01637 0.01685 0.01732 Eigenvalues --- 0.01834 0.01943 0.02020 0.02049 0.02057 Eigenvalues --- 0.02091 0.02127 0.02138 0.02193 0.02278 Eigenvalues --- 0.02294 0.02493 0.02537 0.02657 0.02787 Eigenvalues --- 0.02965 0.03047 0.03152 0.03614 0.04056 Eigenvalues --- 0.04432 0.04564 0.04830 0.05200 0.05222 Eigenvalues --- 0.05450 0.05487 0.05837 0.06043 0.06911 Eigenvalues --- 0.07492 0.07891 0.07920 0.08435 0.09869 Eigenvalues --- 0.11126 0.11820 0.11996 0.12790 0.13088 Eigenvalues --- 0.13505 0.13929 0.14253 0.14686 0.15142 Eigenvalues --- 0.15449 0.15595 0.15701 0.15972 0.16026 Eigenvalues --- 0.16148 0.17332 0.17741 0.18230 0.18513 Eigenvalues --- 0.19481 0.19961 0.20310 0.20710 0.21239 Eigenvalues --- 0.21661 0.21979 0.22185 0.22444 0.23149 Eigenvalues --- 0.23696 0.24304 0.24662 0.25551 0.26036 Eigenvalues --- 0.27479 0.27760 0.28417 0.28954 0.29543 Eigenvalues --- 0.30441 0.30883 0.32189 0.32489 0.33392 Eigenvalues --- 0.33681 0.34061 0.34425 0.34463 0.34649 Eigenvalues --- 0.34792 0.35156 0.35169 0.35559 0.35722 Eigenvalues --- 0.35756 0.35898 0.36078 0.36195 0.36651 Eigenvalues --- 0.36836 0.37069 0.37878 0.39600 0.39783 Eigenvalues --- 0.40838 0.41533 0.42083 0.42865 0.43586 Eigenvalues --- 0.44241 0.44631 0.45437 0.46291 0.46609 Eigenvalues --- 0.47937 0.48527 0.48707 0.49243 0.49541 Eigenvalues --- 0.51103 0.51598 0.52496 0.53553 0.57542 Eigenvalues --- 0.60229 0.62459 1.22592 Eigenvalue 1 is 3.14D-06 Eigenvector: D56 D62 D55 D59 D27 1 0.22944 0.20738 0.19680 0.19062 0.18609 D54 D61 D18 D60 D58 1 0.18118 0.17474 -0.16506 0.15912 0.15798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-4.65367306D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01471 0.00802 1.05895 0.00485 -0.08654 Iteration 1 RMS(Cart)= 0.00005760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00000 -0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00001 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 -0.00001 0.00000 0.00000 2.55519 R8 2.54159 0.00000 -0.00001 0.00000 -0.00001 2.54158 R9 2.73369 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49542 0.00000 0.00001 0.00000 0.00001 2.49543 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00001 0.00000 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 -0.00001 0.00000 -0.00001 2.04190 R18 2.93589 0.00000 0.00001 0.00000 0.00001 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95561 -0.00001 -0.00002 0.00000 -0.00002 2.95559 R22 2.88414 0.00000 0.00001 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00001 0.00000 0.00001 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 -0.00001 0.00000 -0.00001 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 -0.00001 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R44 2.63579 0.00000 0.00000 0.00000 -0.00001 2.63578 R45 2.61808 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A5 2.25785 0.00000 -0.00001 0.00000 -0.00001 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95826 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A13 2.14425 0.00000 0.00000 0.00000 0.00000 2.14426 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95467 0.00000 -0.00001 0.00000 -0.00001 1.95466 A16 1.90275 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85838 0.00000 0.00001 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00001 1.93029 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89779 0.00000 0.00000 0.00000 -0.00001 1.89778 A21 1.91469 0.00000 -0.00001 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A23 1.86860 0.00000 0.00001 0.00000 0.00001 1.86861 A24 1.91566 0.00000 -0.00001 0.00000 -0.00001 1.91565 A25 1.90766 0.00000 0.00001 0.00000 0.00001 1.90767 A26 1.92727 0.00000 0.00001 0.00000 0.00000 1.92727 A27 1.94334 0.00000 0.00000 0.00000 0.00001 1.94335 A28 1.92683 0.00000 -0.00001 0.00000 -0.00001 1.92683 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A31 1.90281 0.00000 0.00001 0.00000 0.00001 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A34 1.92641 0.00000 -0.00001 0.00000 -0.00001 1.92641 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00001 1.89918 A37 1.89596 0.00000 0.00001 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14463 0.00000 -0.00001 0.00000 -0.00001 2.14462 A41 2.15392 0.00000 0.00002 0.00000 0.00002 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08169 0.00000 0.00000 0.00000 0.00001 2.08169 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.11368 0.00000 0.00000 0.00000 0.00000 2.11368 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 -0.00001 2.09973 A53 2.07679 0.00000 0.00000 0.00000 0.00000 2.07680 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A57 2.09197 0.00000 -0.00001 0.00000 -0.00001 2.09196 A58 2.09375 0.00000 0.00001 0.00000 0.00001 2.09377 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10611 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13996 0.00000 0.00001 0.00000 0.00001 2.13997 A68 2.04410 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08827 0.00000 0.00001 0.00000 0.00001 2.08828 A71 2.10173 0.00000 -0.00001 0.00000 -0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07585 0.00000 0.00001 0.00000 0.00001 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14759 A84 3.14083 0.00000 -0.00002 0.00000 -0.00001 3.14082 A85 3.14272 0.00000 0.00001 0.00000 0.00001 3.14273 D1 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00008 D2 3.12822 0.00000 0.00001 -0.00001 0.00000 3.12822 D3 0.00820 0.00000 0.00001 0.00000 0.00001 0.00821 D4 -3.11207 0.00000 -0.00004 0.00000 -0.00004 -3.11211 D5 1.24443 0.00000 -0.00003 0.00001 -0.00002 1.24441 D6 -0.87052 0.00000 -0.00001 0.00001 0.00000 -0.87052 D7 -2.97052 0.00000 -0.00002 0.00001 -0.00001 -2.97053 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08525 0.00000 -0.00005 0.00000 -0.00005 3.08520 D10 -0.00702 0.00000 0.00001 0.00000 0.00001 -0.00701 D11 3.14065 0.00000 0.00000 -0.00001 -0.00001 3.14064 D12 -3.07978 0.00000 0.00006 0.00000 0.00005 -3.07973 D13 0.06789 0.00000 0.00004 -0.00001 0.00004 0.06792 D14 -1.59320 0.00000 0.00001 0.00000 0.00001 -1.59319 D15 2.54809 0.00000 0.00001 0.00000 0.00001 2.54810 D16 0.50352 0.00000 0.00001 0.00000 0.00001 0.50353 D17 1.47279 0.00000 -0.00004 0.00000 -0.00004 1.47275 D18 -0.66909 0.00000 -0.00004 0.00000 -0.00004 -0.66914 D19 -2.71367 0.00000 -0.00004 0.00000 -0.00004 -2.71371 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13202 0.00000 -0.00001 -0.00001 -0.00002 3.13200 D22 -0.00130 0.00000 0.00001 0.00000 0.00000 -0.00130 D23 -3.13590 0.00000 0.00002 0.00000 0.00002 -3.13588 D24 0.00492 0.00000 -0.00001 0.00000 -0.00001 0.00492 D25 3.14016 0.00000 0.00000 0.00001 0.00001 3.14017 D26 -0.00810 0.00000 0.00000 0.00001 0.00000 -0.00809 D27 -3.13631 0.00000 -0.00001 0.00001 0.00000 -3.13632 D28 0.01483 0.00000 0.00001 -0.00001 0.00000 0.01483 D29 -3.13716 0.00000 0.00001 0.00000 0.00001 -3.13715 D30 0.94174 0.00000 -0.00002 0.00000 -0.00003 0.94171 D31 3.06491 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-0.00002 0.00001 -0.00001 -3.13942 D50 2.04155 0.00000 0.00001 0.00001 0.00002 2.04157 D51 -1.06662 0.00000 -0.00002 0.00001 0.00000 -1.06662 D52 -2.13257 0.00000 0.00000 0.00001 0.00001 -2.13256 D53 1.04244 0.00000 -0.00003 0.00001 -0.00001 1.04243 D54 1.00488 0.00000 -0.00003 0.00001 -0.00001 1.00486 D55 3.10200 0.00000 -0.00003 0.00001 -0.00001 3.10199 D56 -1.08957 0.00000 -0.00003 0.00002 -0.00001 -1.08958 D57 -1.13363 0.00000 -0.00002 0.00001 -0.00001 -1.13363 D58 0.96349 0.00000 -0.00002 0.00001 -0.00001 0.96349 D59 3.05511 0.00000 -0.00002 0.00001 -0.00001 3.05510 D60 3.08275 0.00000 -0.00002 0.00001 -0.00001 3.08274 D61 -1.10332 0.00000 -0.00002 0.00001 -0.00001 -1.10333 D62 0.98830 0.00000 -0.00002 0.00001 -0.00001 0.98829 D63 2.36778 0.00000 0.00002 0.00000 0.00001 2.36779 D64 -0.78840 0.00000 0.00003 -0.00001 0.00002 -0.78838 D65 -1.76714 0.00000 0.00001 0.00000 0.00001 -1.76713 D66 1.35987 0.00000 0.00003 0.00000 0.00002 1.35989 D67 0.30779 0.00000 0.00002 0.00000 0.00002 0.30781 D68 -2.84839 0.00000 0.00004 0.00000 0.00003 -2.84836 D69 -0.01459 0.00000 -0.00001 0.00000 -0.00001 -0.01459 D70 3.13830 0.00000 -0.00001 0.00000 -0.00001 3.13828 D71 3.10357 0.00000 0.00004 0.00001 0.00005 3.10361 D72 -0.02673 0.00000 0.00004 0.00000 0.00004 -0.02669 D73 2.83209 0.00000 0.00003 -0.00001 0.00002 2.83210 D74 -0.30784 0.00000 0.00004 0.00000 0.00004 -0.30780 D75 -0.32131 0.00000 0.00003 0.00000 0.00002 -0.32129 D76 2.82194 0.00000 0.00005 0.00000 0.00005 2.82199 D77 3.13135 0.00000 0.00001 0.00000 0.00002 3.13137 D78 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02953 D79 -0.01189 0.00000 -0.00001 -0.00001 -0.00001 -0.01190 D80 3.11041 0.00000 -0.00002 -0.00001 -0.00003 3.11038 D81 -3.13498 0.00000 -0.00001 0.00000 -0.00001 -3.13499 D82 0.00075 0.00000 0.00000 0.00000 0.00000 0.00074 D83 0.00824 0.00000 0.00001 0.00000 0.00001 0.00825 D84 -3.13922 0.00000 0.00001 0.00001 0.00002 -3.13920 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13902 0.00000 -0.00001 0.00000 -0.00001 3.13901 D87 -3.11528 0.00000 0.00001 0.00000 0.00001 -3.11526 D88 0.01647 0.00000 0.00001 0.00000 0.00001 0.01648 D89 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D90 0.00108 0.00000 0.00001 0.00001 0.00001 0.00110 D91 0.00713 0.00000 0.00001 0.00001 0.00001 0.00714 D92 -3.13069 0.00000 0.00001 0.00001 0.00002 -3.13067 D93 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D94 0.00185 0.00000 0.00000 -0.00001 -0.00001 0.00184 D95 -0.00468 0.00000 0.00000 -0.00001 -0.00001 -0.00469 D96 3.13966 0.00000 -0.00001 -0.00001 -0.00001 3.13965 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13575 0.00000 -0.00001 0.00000 -0.00001 -3.13576 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00309 0.00000 -0.00001 0.00000 -0.00001 0.00308 D101 -3.10862 0.00000 -0.00002 0.00000 -0.00002 -3.10865 D102 0.02608 0.00000 -0.00001 0.00000 -0.00001 0.02608 D103 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D104 3.13605 0.00000 0.00002 0.00000 0.00002 3.13606 D105 -0.02362 0.00000 0.00002 0.00000 0.00002 -0.02360 D106 3.10726 0.00000 0.00003 0.00000 0.00003 3.10728 D107 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00001 0.00000 0.00001 -0.00189 D109 3.13980 0.00000 0.00000 0.00001 0.00001 3.13981 D110 0.00009 0.00000 0.00000 0.00001 0.00000 0.00010 D111 0.00515 0.00000 -0.00001 0.00000 -0.00001 0.00514 D112 -3.13456 0.00000 -0.00002 0.00000 -0.00001 -3.13457 D113 -3.14076 0.00000 -0.00001 -0.00001 -0.00002 -3.14077 D114 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D115 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00106 D116 3.13958 0.00000 0.00001 0.00000 0.00001 3.13958 D117 0.00053 0.00000 0.00001 0.00000 0.00001 0.00054 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00059 D121 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D122 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-8.010936D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925965 6.672886 2 9 0 -2.016730 10.808383 2.836419 3 9 0 2.401827 9.484249 -0.008832 4 8 0 1.073555 8.395191 4.459983 5 7 0 1.118796 11.162740 5.088442 6 7 0 2.141132 10.899714 5.933398 7 7 0 2.716620 12.529640 4.474695 8 7 0 -0.509357 7.358214 6.484860 9 7 0 3.786664 4.284821 11.984565 10 6 0 3.070463 11.743900 5.526138 11 6 0 1.482705 12.129614 4.227280 12 6 0 -0.105874 10.394604 5.141453 13 6 0 -0.065419 9.168570 4.188091 14 6 0 -1.363899 8.315545 4.368358 15 6 0 -1.368303 7.099396 3.430992 16 6 0 -1.496636 7.856815 5.797019 17 6 0 -2.208042 7.236937 8.038228 18 6 0 -0.889386 7.009064 7.764266 19 6 0 2.996909 4.748031 11.272894 20 6 0 0.111144 6.432776 8.681741 21 6 0 -0.107156 6.404037 10.064317 22 6 0 0.833372 5.849614 10.917483 23 6 0 2.017875 5.320597 10.392519 24 6 0 2.251801 5.352522 9.013693 25 6 0 1.302030 5.905748 8.169090 26 6 0 0.056818 9.654381 2.746425 27 6 0 1.182312 9.332434 1.990223 28 6 0 1.304642 9.809486 0.695279 29 6 0 0.340825 10.608763 0.103114 30 6 0 -0.787652 10.936445 0.846316 31 6 0 -0.908126 10.458269 2.139708 32 1 0 4.035979 11.799268 6.008431 33 1 0 0.825723 12.505573 3.456201 34 1 0 0.919319 7.960276 5.317115 35 1 0 -2.220482 8.950649 4.131631 36 1 0 -2.756235 7.023425 8.943605 37 1 0 -1.010055 6.833109 10.484824 38 1 0 0.659231 5.832704 11.987174 39 1 0 3.171016 4.943623 8.610117 40 1 0 1.477353 5.927330 7.100013 41 1 0 1.958706 8.715600 2.422260 42 1 0 0.471847 10.964778 -0.911445 43 1 0 -1.573594 11.558395 0.434858 44 1 0 -0.944852 11.045785 4.893644 45 1 0 -0.215947 10.058812 6.173024 46 1 0 -0.485708 6.482542 3.612167 47 1 0 -2.261911 6.493587 3.598122 48 1 0 -1.360913 7.421088 2.387176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896681 0.000000 3 F 8.727217 5.419634 0.000000 4 O 4.652294 4.243739 4.787553 0.000000 5 N 5.466607 3.876687 5.517762 2.838368 0.000000 6 N 5.978005 5.185311 6.114049 3.095692 1.352148 7 N 7.655807 5.296346 5.429135 4.448995 2.190466 8 N 2.553427 5.242802 7.427183 2.771472 4.367526 9 N 9.349802 12.646139 13.145090 8.993077 10.098505 10 C 7.255489 5.830036 6.015728 4.042051 2.082865 11 C 6.608512 3.990764 5.078128 3.763970 1.344944 12 C 4.094846 3.022543 5.800236 2.419320 1.446603 13 C 4.035060 2.885069 4.878639 1.403318 2.487912 14 C 2.848251 2.997878 5.891210 2.440475 3.845623 15 C 3.718695 3.811898 5.633275 2.949674 5.044161 16 C 1.734157 4.212767 7.180143 2.946760 4.274542 17 C 1.718465 6.312737 9.542352 4.991419 5.931359 18 C 2.540033 6.323719 8.796572 4.085679 5.333466 19 C 8.192888 11.534234 12.250029 7.963467 9.106220 20 C 3.986613 7.605366 9.491300 4.754003 6.024925 21 C 4.705207 8.676823 10.828251 6.063607 6.993393 22 C 6.079426 9.900307 11.621316 6.945283 7.892306 23 C 6.761656 10.172930 11.210331 6.748322 7.941802 24 C 6.292603 9.281461 9.924699 5.601997 7.102812 25 C 4.975588 7.967897 8.994088 4.472918 6.095894 26 C 5.262918 2.374747 3.622079 2.357031 2.981272 27 C 6.428710 3.623306 2.346590 2.643855 3.599029 28 C 7.598582 4.076002 1.343638 4.028229 4.600621 29 C 7.839987 3.615090 2.350487 4.941570 5.075985 30 C 6.918813 2.342550 3.607343 4.793815 4.656328 31 C 5.594977 1.355356 4.064570 3.683344 3.646878 32 H 8.051894 6.904985 6.651107 4.770890 3.124341 33 H 6.774436 3.368104 4.859933 4.238424 2.133847 34 H 4.139538 4.783927 5.734635 0.973455 3.216809 35 H 2.846544 2.273822 6.228475 3.356639 4.118204 36 H 2.454834 7.222915 10.621082 6.054080 6.856535 37 H 4.433095 8.678381 11.348405 6.563553 7.238691 38 H 6.778871 10.754278 12.659960 7.962199 8.730006 39 H 7.115262 9.728500 9.772165 5.791051 7.435807 40 H 4.914254 7.362848 8.002625 3.636364 5.620008 41 H 6.572548 4.511692 2.587931 2.244653 3.715167 42 H 8.874289 4.501551 2.594514 5.984737 6.037912 43 H 7.356542 2.554678 4.505875 5.763236 5.390857 44 H 4.133858 2.331836 6.137827 3.359714 2.076118 45 H 3.536099 3.864921 6.737819 2.713846 2.043652 46 H 4.210907 4.653893 5.519034 2.609275 5.163146 47 H 3.469662 4.388368 6.610948 3.935001 5.954093 48 H 4.613226 3.479323 4.914845 3.342460 5.238869 6 7 8 9 10 6 N 0.000000 7 N 2.261782 0.000000 8 N 4.457738 6.418048 0.000000 9 N 9.114890 11.203579 7.625503 0.000000 10 C 1.319911 1.359458 5.741820 9.892527 0.000000 11 C 2.203865 1.320522 5.641918 11.270514 2.087290 12 C 2.435437 3.601308 3.344728 9.965415 3.472420 13 C 3.303305 4.372490 2.957976 9.973693 4.272756 14 C 4.627367 5.866902 2.475138 10.039006 5.723429 15 C 5.746355 6.874843 3.182906 10.375892 6.757492 16 C 4.744596 6.429258 1.302478 8.885839 6.003432 17 C 6.063132 8.060010 2.305036 7.760481 7.381458 18 C 5.260540 7.368943 1.379568 6.862788 6.565691 19 C 8.190590 10.336707 6.483226 1.159634 9.053883 20 C 5.623858 7.852356 2.463279 5.388117 6.850068 21 C 6.506182 8.760171 3.726222 4.831176 7.694573 22 C 7.214905 9.469894 4.871031 3.508443 8.295407 23 C 7.143214 9.353031 5.080215 2.595391 8.127018 24 C 6.346007 8.504681 4.247563 3.510252 7.326866 25 C 5.535531 7.715281 2.868346 4.833080 6.648050 26 C 4.006497 4.281189 4.423667 11.317560 4.601624 27 C 4.350211 4.329992 5.192404 11.495561 4.677924 28 C 5.415367 4.865892 6.543591 12.811336 5.495205 29 C 6.108844 5.333375 7.212182 13.893701 6.176459 30 C 5.870054 5.289927 6.683889 13.756056 6.118641 31 C 4.887221 4.783463 5.352542 12.532905 5.380513 32 H 2.098874 2.150930 6.372600 9.604336 1.080692 33 H 3.231964 2.147883 6.119683 12.209870 3.147005 34 H 3.242365 4.981873 1.940933 8.135449 4.357398 35 H 5.105771 6.107523 3.316849 10.932718 6.143370 36 H 6.933337 8.957773 3.347532 7.717312 8.240896 37 H 6.868969 9.080761 4.065236 5.634848 8.084247 38 H 8.032362 10.272252 5.828228 3.489525 9.083021 39 H 6.610636 8.651928 4.887955 3.492842 7.467584 40 H 5.150359 7.212390 2.524452 5.647088 6.232781 41 H 4.139048 4.397025 4.943536 10.696303 4.476679 42 H 7.045753 6.041383 8.287063 14.896877 6.985865 43 H 6.668357 5.972398 7.441548 14.664002 6.893678 44 H 3.259712 3.972873 4.039778 10.880213 4.124338 45 H 2.514033 4.193955 2.734330 9.117778 3.749463 46 H 5.639132 6.896829 3.003286 9.652989 6.632610 47 H 6.652388 7.873251 3.486013 10.573378 7.727693 48 H 6.077899 6.861583 4.185704 11.333296 6.940956 11 12 13 14 15 11 C 0.000000 12 C 2.523798 0.000000 13 C 3.341557 1.553607 0.000000 14 C 4.761322 2.550057 1.564033 0.000000 15 C 5.836559 3.921454 2.559724 1.535478 0.000000 16 C 5.440346 2.967214 2.521455 1.506361 2.487617 17 C 7.216871 4.772974 4.810987 3.917131 4.685158 18 C 6.660115 4.353726 4.258100 3.669366 4.360595 19 C 10.316068 8.894134 8.894574 8.911589 9.277899 20 C 7.360528 5.317596 5.263899 4.932124 5.495772 21 C 8.329519 6.337130 6.494183 6.138177 6.787858 22 C 9.198851 7.409565 7.556984 7.334839 7.902966 23 C 9.201049 7.604575 7.592229 7.529717 7.943122 24 C 8.332481 6.780522 6.574053 6.590291 6.879192 25 C 7.369329 5.594516 5.325812 5.230665 5.568217 26 C 3.217587 2.512082 1.526222 2.538027 3.004588 27 C 3.594284 3.566214 2.532649 3.629433 3.683465 28 C 4.229626 4.701104 3.806255 4.779590 4.687574 29 C 4.541544 5.062634 4.350429 5.133931 5.129479 30 C 4.243713 4.382535 3.848957 4.427862 4.662687 31 C 3.587119 3.107753 2.563074 3.125040 3.627837 32 H 3.130629 4.458664 5.201507 6.632108 7.611719 33 H 1.080525 2.857295 3.530635 4.814853 5.834478 34 H 4.346094 2.647232 1.924676 2.497887 3.087359 35 H 4.881451 2.752509 2.166789 1.092306 2.155051 36 H 8.141591 5.731110 5.870013 4.953893 5.685159 37 H 8.568761 6.484860 6.782002 6.303489 7.067941 38 H 10.027221 8.261975 8.513449 8.264619 8.883899 39 H 8.584761 7.244504 6.919465 7.065963 7.216378 40 H 6.835272 5.128265 4.622236 4.608495 4.788863 41 H 3.891036 3.804675 2.724045 3.871310 3.833880 42 H 5.365182 6.107081 5.433258 6.185849 6.097876 43 H 4.904051 5.065633 4.698150 5.102202 5.376024 44 H 2.740759 1.090563 2.189781 2.811714 4.229970 45 H 3.310523 1.090418 2.180630 2.759274 4.195809 46 H 6.011858 4.217490 2.779043 2.168627 1.091928 47 H 6.795793 4.716810 3.511151 2.172377 1.092462 48 H 5.800204 4.242990 2.824057 2.173740 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226544 1.365956 0.000000 19 C 7.735741 6.614320 5.703159 0.000000 20 C 3.596452 2.537599 1.474764 4.228484 0.000000 21 C 4.717102 3.035207 2.503632 3.719978 1.399999 22 C 5.973018 4.411913 3.775579 2.453710 2.420792 23 C 6.316868 5.203213 4.267411 1.435757 2.792728 24 C 5.537983 4.938902 3.764605 2.454502 2.420651 25 C 4.155227 3.756300 2.486662 3.721092 1.399563 26 C 3.866598 6.243140 5.750803 10.267282 6.753493 27 C 4.883228 7.243202 6.559692 10.510827 7.371013 28 C 6.139042 8.536736 7.913704 11.847701 8.752724 29 C 6.585593 8.990661 8.553626 12.890576 9.543819 30 C 5.873350 8.211423 7.955672 12.701689 9.082112 31 C 4.526569 6.845385 6.597956 11.457364 7.748658 32 H 6.796872 7.995170 7.091420 8.860823 7.165903 33 H 5.699450 7.612964 7.191150 11.224713 8.043367 34 H 2.465330 4.208094 3.188223 7.078573 3.782474 35 H 2.119892 4.265965 4.328696 9.791874 5.699093 36 H 3.490291 1.079727 2.208205 6.610724 2.939269 37 H 4.822888 2.753921 2.728911 4.585234 2.160662 38 H 6.860234 5.078120 4.649192 2.674220 3.403877 39 H 6.179578 5.875424 4.633397 2.675621 3.403751 40 H 3.776946 4.022120 2.685672 4.594859 2.150317 41 H 4.905700 7.147540 6.289747 9.754649 6.914179 42 H 7.651003 10.058591 9.631646 13.909781 10.615949 43 H 6.516163 8.768623 8.653599 13.591672 9.855018 44 H 3.360072 5.098174 4.953652 9.792549 6.061737 45 H 2.574944 3.925609 3.505216 8.033400 4.421401 46 H 2.772035 4.808904 4.204772 8.592083 5.104830 47 H 2.697996 4.502223 4.416594 9.465953 5.610550 48 H 3.440248 5.717161 5.413428 10.251430 6.539515 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407761 1.399462 0.000000 24 C 2.788220 2.425583 1.398893 0.000000 25 C 2.413707 2.788630 2.408003 1.386175 0.000000 26 C 8.008943 9.046849 9.005009 7.912180 6.708807 27 C 8.685001 9.588940 9.348347 8.143258 7.066463 28 C 10.068224 10.972517 10.709589 9.484601 8.431905 29 C 10.821552 11.825510 11.689699 10.520377 9.386279 30 C 10.294530 11.398771 11.425355 10.350098 9.126757 31 C 8.937436 10.065875 10.152145 9.127182 7.871701 32 H 7.919867 8.351878 8.078747 7.333174 6.846642 33 H 9.042466 9.998628 10.057714 9.169818 8.123784 34 H 5.100143 5.985516 5.825329 4.715992 3.535719 35 H 6.793242 8.061652 8.386875 7.535407 6.162839 36 H 2.942322 4.261374 5.271727 5.279891 4.280022 37 H 1.084507 2.133701 3.385938 3.872476 3.401229 38 H 2.147359 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407248 2.156108 1.083987 2.147859 40 H 3.394851 3.872186 3.391296 2.142976 1.083572 41 H 8.246947 9.035987 8.663405 7.405619 6.430594 42 H 11.899705 12.892601 12.728967 11.540106 10.427805 43 H 11.020178 12.176579 12.286732 11.258016 10.001998 44 H 6.998815 8.151620 8.473084 7.720534 6.495922 45 H 5.339605 6.428710 6.726424 6.025641 4.851440 46 H 6.463722 7.450383 7.320603 6.160145 4.928919 47 H 6.816353 7.972987 8.115190 7.141711 5.825888 48 H 7.845049 8.947098 8.939452 7.825689 6.543550 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824642 2.428641 1.385080 0.000000 30 C 2.442792 2.786061 2.381291 1.390391 0.000000 31 C 1.394796 2.379030 2.720963 2.393793 1.384208 32 H 5.574491 5.511323 6.296747 7.067124 7.117536 33 H 3.037152 3.513553 3.888565 3.882809 3.446251 34 H 3.197241 3.608351 4.992937 5.876645 5.635546 35 H 2.756833 4.038613 4.997261 5.053572 4.097522 36 H 7.296590 8.318245 9.606651 10.029991 9.206146 37 H 8.305456 9.122025 10.490559 11.129256 10.477961 38 H 10.017962 10.604752 11.989089 12.811831 12.339383 39 H 8.140783 8.187772 9.476531 10.605324 10.576464 40 H 5.904452 6.147499 7.491434 8.494946 8.326477 41 H 2.145593 1.081632 2.146357 3.402947 3.867588 42 H 3.907609 3.404260 2.147047 1.083164 2.162606 43 H 3.409817 3.868989 3.377980 2.162604 1.083431 44 H 2.747707 3.986258 4.920867 4.979270 4.051856 45 H 3.461148 4.469741 5.690347 6.120151 5.428712 46 H 3.332328 3.678978 4.773065 5.479262 5.251510 47 H 4.011547 4.744161 5.669390 5.993663 5.429997 48 H 2.669573 3.206059 3.958806 4.274825 3.880801 31 32 33 34 35 31 C 0.000000 32 H 6.419460 0.000000 33 H 2.988451 4.161549 0.000000 34 H 4.435700 4.992931 4.912381 0.000000 35 H 2.821870 7.126031 4.730015 3.499223 0.000000 36 H 7.842618 8.806707 8.543767 5.247743 5.211172 37 H 9.099072 8.376353 9.216749 5.630115 6.805304 38 H 10.992045 9.096576 10.832008 7.005990 8.928823 39 H 9.429576 7.383550 9.447028 5.001419 8.073496 40 H 7.129133 6.497521 7.548196 2.760977 5.623676 41 H 3.366816 5.165723 4.088591 3.167179 4.521372 42 H 3.386800 7.828417 4.644956 6.929808 6.061186 43 H 2.135331 7.911387 3.972704 6.557248 4.570003 44 H 2.816147 5.159377 2.707795 3.629715 2.568557 45 H 4.111729 4.597299 3.801689 2.534811 3.068137 46 H 4.260631 7.379385 6.166123 2.657940 3.061182 47 H 4.436035 8.580400 6.760000 3.902094 2.514658 48 H 3.080702 7.836351 5.637036 3.751630 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.336818 0.000000 38 H 4.727213 2.458533 0.000000 39 H 6.290397 4.956414 4.301633 0.000000 40 H 4.745895 4.297043 4.956069 2.473173 0.000000 41 H 8.223263 8.795581 10.074091 7.347590 5.466948 42 H 11.093998 12.212357 13.883360 11.584471 9.516848 43 H 9.714080 11.119699 13.085299 11.536957 9.243454 44 H 5.988545 7.000870 8.948043 8.245539 6.077312 45 H 4.831434 5.443104 7.240875 6.601220 4.560232 46 H 5.819972 6.901539 8.477849 6.381176 4.040661 47 H 5.394374 7.007787 8.907639 7.552428 5.154220 48 H 6.715044 8.126544 9.938004 8.087101 5.700693 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468573 5.976007 4.531981 0.000000 45 H 4.538894 7.175203 6.084283 1.772634 0.000000 46 H 3.518179 6.439754 6.086301 4.761951 4.406866 47 H 4.912596 6.913840 6.011014 4.912793 4.850456 48 H 3.563265 5.176645 4.579747 4.426502 4.754070 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322654 0.0729773 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5502316443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5077784493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000015 -0.000016 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1366 734. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000375 0.000001191 0.000000375 2 9 0.000000088 0.000001742 0.000001050 3 9 -0.000001535 0.000000618 0.000000110 4 8 -0.000001473 0.000000281 0.000000341 5 7 0.000001101 -0.000000913 0.000000913 6 7 0.000000722 -0.000000675 -0.000000499 7 7 0.000000428 -0.000000728 -0.000001247 8 7 0.000000233 -0.000000710 -0.000000082 9 7 -0.000000958 -0.000002483 -0.000002112 10 6 0.000000727 -0.000001265 0.000001012 11 6 0.000003457 0.000000151 0.000001433 12 6 0.000001726 0.000000010 0.000000912 13 6 0.000000703 -0.000000185 0.000000064 14 6 -0.000001293 0.000000734 0.000001356 15 6 -0.000000492 0.000001271 0.000000179 16 6 0.000000011 0.000000911 0.000000292 17 6 -0.000000244 0.000000761 0.000000281 18 6 0.000000422 0.000000692 -0.000000698 19 6 0.000000280 -0.000002012 -0.000001863 20 6 0.000000610 -0.000000083 -0.000000849 21 6 0.000000248 -0.000000959 0.000000657 22 6 0.000000573 -0.000001653 -0.000001275 23 6 -0.000000376 -0.000001547 -0.000001056 24 6 -0.000000510 -0.000002101 -0.000000207 25 6 -0.000000038 -0.000000897 -0.000000891 26 6 0.000000974 0.000001227 0.000000532 27 6 -0.000000613 -0.000000099 0.000000732 28 6 0.000001042 -0.000000212 -0.000000281 29 6 -0.000000810 0.000001116 0.000000045 30 6 -0.000000721 0.000001718 0.000001142 31 6 -0.000000180 0.000001067 0.000000471 32 1 0.000001698 -0.000001666 -0.000000506 33 1 0.000000822 0.000000317 0.000000620 34 1 0.000000090 -0.000000064 -0.000000754 35 1 -0.000000374 0.000001097 0.000000474 36 1 -0.000000331 0.000000383 0.000000971 37 1 0.000000290 -0.000000371 0.000000244 38 1 0.000000186 -0.000001424 -0.000000433 39 1 -0.000000924 -0.000001854 -0.000001484 40 1 -0.000000756 -0.000000899 -0.000000807 41 1 -0.000001073 0.000000178 -0.000000653 42 1 -0.000000449 0.000001275 0.000000134 43 1 0.000000156 0.000001910 0.000000953 44 1 0.000000469 0.000000895 0.000000271 45 1 0.000000924 -0.000000184 0.000000068 46 1 -0.000001624 0.000000795 -0.000000265 47 1 -0.000001430 0.000001390 0.000000278 48 1 -0.000001404 0.000001251 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000000985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001494 RMS 0.000000308 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -5.90D-10 DEPred=-8.01D-10 R= 7.37D-01 Trust test= 7.37D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00003 0.00215 0.00367 0.00520 0.00707 Eigenvalues --- 0.00845 0.00896 0.00967 0.01234 0.01427 Eigenvalues --- 0.01606 0.01651 0.01720 0.01786 0.01843 Eigenvalues --- 0.01966 0.02002 0.02043 0.02075 0.02109 Eigenvalues --- 0.02138 0.02165 0.02205 0.02267 0.02351 Eigenvalues --- 0.02398 0.02581 0.02687 0.02954 0.02964 Eigenvalues --- 0.03130 0.03194 0.03858 0.04027 0.04177 Eigenvalues --- 0.04558 0.04763 0.05192 0.05243 0.05425 Eigenvalues --- 0.05527 0.05870 0.06127 0.06518 0.07232 Eigenvalues --- 0.07928 0.08043 0.08357 0.08620 0.09979 Eigenvalues --- 0.11511 0.12057 0.12346 0.13043 0.13368 Eigenvalues --- 0.14035 0.14253 0.14439 0.14771 0.14992 Eigenvalues --- 0.15484 0.15643 0.15689 0.15931 0.16011 Eigenvalues --- 0.16941 0.17494 0.17919 0.18651 0.19470 Eigenvalues --- 0.19767 0.20381 0.20736 0.21169 0.21850 Eigenvalues --- 0.22108 0.22246 0.22616 0.22655 0.23458 Eigenvalues --- 0.24190 0.24627 0.24719 0.25665 0.26523 Eigenvalues --- 0.27697 0.27880 0.29136 0.29382 0.30063 Eigenvalues --- 0.30502 0.31645 0.32791 0.33233 0.33414 Eigenvalues --- 0.33634 0.34068 0.34312 0.34440 0.34825 Eigenvalues --- 0.35055 0.35288 0.35379 0.35576 0.35848 Eigenvalues --- 0.35857 0.35957 0.36066 0.36345 0.36680 Eigenvalues --- 0.36996 0.37244 0.37688 0.39304 0.39952 Eigenvalues --- 0.41405 0.41886 0.42466 0.43187 0.44322 Eigenvalues --- 0.44746 0.45322 0.45727 0.46755 0.47102 Eigenvalues --- 0.47740 0.48355 0.49109 0.49922 0.50266 Eigenvalues --- 0.50802 0.51711 0.52222 0.53780 0.57712 Eigenvalues --- 0.61481 0.62826 1.23775 Eigenvalue 1 is 2.79D-05 Eigenvector: D15 D18 D42 D14 D16 1 0.21885 0.19886 -0.18189 0.18019 0.17723 D43 D33 D44 D45 D17 1 -0.16379 -0.16324 -0.16292 -0.16071 0.16020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-5.10579528D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.15557 0.00101 -0.06160 1.19171 0.02444 Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 0.00001 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 -0.00001 2.53910 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65189 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00000 0.00001 2.56901 R12 2.49543 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60701 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00001 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00001 2.64562 R34 2.64479 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.205185D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991769 7.925944 6.672883 2 9 0 -2.016722 10.808396 2.836412 3 9 0 2.401844 9.484225 -0.008812 4 8 0 1.073532 8.395179 4.459987 5 7 0 1.118792 11.162719 5.088464 6 7 0 2.141121 10.899673 5.933419 7 7 0 2.716632 12.529616 4.474743 8 7 0 -0.509369 7.358206 6.484848 9 7 0 3.786699 4.284863 11.984543 10 6 0 3.070462 11.743856 5.526181 11 6 0 1.482717 12.129604 4.227319 12 6 0 -0.105889 10.394603 5.141453 13 6 0 -0.065433 9.168566 4.188091 14 6 0 -1.363922 8.315549 4.368355 15 6 0 -1.368339 7.099412 3.430972 16 6 0 -1.496656 7.856804 5.797011 17 6 0 -2.208045 7.236931 8.038230 18 6 0 -0.889386 7.009068 7.764260 19 6 0 2.996941 4.748069 11.272872 20 6 0 0.111156 6.432796 8.681732 21 6 0 -0.107145 6.404046 10.064311 22 6 0 0.833386 5.849623 10.917471 23 6 0 2.017898 5.320624 10.392503 24 6 0 2.251822 5.352557 9.013679 25 6 0 1.302044 5.905779 8.169077 26 6 0 0.056822 9.654383 2.746430 27 6 0 1.182318 9.332428 1.990238 28 6 0 1.304658 9.809468 0.695289 29 6 0 0.340844 10.608741 0.103112 30 6 0 -0.787636 10.936438 0.846309 31 6 0 -0.908117 10.458271 2.139704 32 1 0 4.035978 11.799209 6.008477 33 1 0 0.825738 12.505582 3.456244 34 1 0 0.919296 7.960264 5.317118 35 1 0 -2.220502 8.950659 4.131638 36 1 0 -2.756238 7.023416 8.943607 37 1 0 -1.010050 6.833105 10.484819 38 1 0 0.659241 5.832699 11.987162 39 1 0 3.171042 4.943674 8.610099 40 1 0 1.477362 5.927360 7.100000 41 1 0 1.958705 8.715593 2.422282 42 1 0 0.471870 10.964745 -0.911450 43 1 0 -1.573572 11.558388 0.434841 44 1 0 -0.944853 11.045793 4.893621 45 1 0 -0.215989 10.058810 6.173021 46 1 0 -0.485745 6.482553 3.612128 47 1 0 -2.261947 6.493603 3.598104 48 1 0 -1.360961 7.421118 2.387162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896709 0.000000 3 F 8.727219 5.419635 0.000000 4 O 4.652286 4.243735 4.787546 0.000000 5 N 5.466609 3.876691 5.517770 2.838364 0.000000 6 N 5.977996 5.185311 6.114048 3.095681 1.352146 7 N 7.655812 5.296354 5.429158 4.448996 2.190468 8 N 2.553427 5.242805 7.427162 2.771453 4.367507 9 N 9.349804 12.646125 13.145027 8.993047 10.098442 10 C 7.255482 5.830041 6.015740 4.042046 2.082866 11 C 6.608523 3.990775 5.078151 3.763974 1.344946 12 C 4.094858 3.022536 5.800236 2.419324 1.446601 13 C 4.035064 2.885066 4.878636 1.403317 2.487912 14 C 2.848251 2.997880 5.891212 2.440475 3.845622 15 C 3.718691 3.811885 5.633269 2.949681 5.044162 16 C 1.734156 4.212779 7.180138 2.946752 4.274539 17 C 1.718468 6.312755 9.542342 4.991403 5.931339 18 C 2.540035 6.323722 8.796547 4.085654 5.333431 19 C 8.192889 11.534220 12.249967 7.963435 9.106156 20 C 3.986616 7.605361 9.491260 4.753971 6.024872 21 C 4.705211 8.676826 10.828219 6.063584 6.993350 22 C 6.079428 9.900306 11.621276 6.945259 7.892260 23 C 6.761658 10.172921 11.210279 6.748293 7.941744 24 C 6.292606 9.281448 9.924643 5.601966 7.102750 25 C 4.975589 7.967884 8.994037 4.472882 6.095833 26 C 5.262930 2.374747 3.622077 2.357026 2.981272 27 C 6.428714 3.623306 2.346590 2.643848 3.599029 28 C 7.598591 4.076007 1.343635 4.028224 4.600633 29 C 7.840000 3.615094 2.350486 4.941564 5.076005 30 C 6.918833 2.342553 3.607344 4.793810 4.656345 31 C 5.594998 1.355357 4.064569 3.683340 3.646888 32 H 8.051885 6.904990 6.651113 4.770883 3.124343 33 H 6.774453 3.368116 4.859970 4.238433 2.133847 34 H 4.139530 4.783927 5.734626 0.973454 3.216800 35 H 2.846546 2.273835 6.228491 3.356640 4.118205 36 H 2.454836 7.222935 10.621073 6.054067 6.856517 37 H 4.433098 8.678390 11.348381 6.563534 7.238658 38 H 6.778873 10.754282 12.659925 7.962179 8.729968 39 H 7.115264 9.728480 9.772098 5.791015 7.435736 40 H 4.914255 7.362834 8.002573 3.636327 5.619950 41 H 6.572545 4.511690 2.587931 2.244646 3.715159 42 H 8.874301 4.501556 2.594512 5.984732 6.037936 43 H 7.356569 2.554685 4.505875 5.763234 5.390880 44 H 4.133897 2.331817 6.137810 3.359713 2.076118 45 H 3.536091 3.864904 6.737823 2.713857 2.043654 46 H 4.210909 4.653874 5.519005 2.609281 5.163145 47 H 3.469656 4.388366 6.610946 3.935004 5.954093 48 H 4.613219 3.479296 4.914855 3.342478 5.238873 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457708 6.418028 0.000000 9 N 9.114808 11.203485 7.625502 0.000000 10 C 1.319910 1.359461 5.741790 9.892422 0.000000 11 C 2.203862 1.320520 5.641904 11.270440 2.087289 12 C 2.435439 3.601307 3.344729 9.965392 3.472421 13 C 3.303299 4.372495 2.957968 9.973672 4.272756 14 C 4.627359 5.866907 2.475138 10.039006 5.723426 15 C 5.746349 6.874850 3.182917 10.375918 6.757493 16 C 4.744584 6.429258 1.302480 8.885840 6.003423 17 C 6.063098 8.059988 2.305038 7.760480 7.381423 18 C 5.260490 7.368903 1.379567 6.862788 6.565639 19 C 8.190507 10.336615 6.483225 1.159635 9.053778 20 C 5.623786 7.852291 2.463277 5.388116 6.849990 21 C 6.506122 8.760114 3.726226 4.831175 7.694503 22 C 7.214842 9.469830 4.871033 3.508443 8.295330 23 C 7.143136 9.352950 5.080215 2.595390 8.126924 24 C 6.345924 8.504597 4.247563 3.510249 7.326768 25 C 5.535449 7.715205 2.868343 4.833080 6.647958 26 C 4.006489 4.281194 4.423660 11.317528 4.601624 27 C 4.350200 4.330000 5.192386 11.495514 4.677924 28 C 5.415370 4.865917 6.543575 12.811286 5.495220 29 C 6.108856 5.333412 7.212170 13.893658 6.176485 30 C 5.870065 5.289956 6.683884 13.756025 6.118663 31 C 4.887224 4.783480 5.352539 12.532881 5.380524 32 H 2.098876 2.150932 6.372568 9.604212 1.080692 33 H 3.231961 2.147882 6.119675 12.209807 3.147006 34 H 3.242346 4.981866 1.940915 8.135424 4.357384 35 H 5.105764 6.107532 3.316848 10.932714 6.143370 36 H 6.933306 8.957750 3.347536 7.717318 8.240861 37 H 6.868922 9.080716 4.065240 5.634848 8.084191 38 H 8.032310 10.272196 5.828232 3.489526 9.082954 39 H 6.610543 8.651831 4.887953 3.492841 7.467473 40 H 5.150280 7.212319 2.524447 5.647087 6.232696 41 H 4.139030 4.397024 4.943514 10.696249 4.476670 42 H 7.045770 6.041428 8.287049 14.896830 6.985899 43 H 6.668375 5.972432 7.441549 14.663979 6.893707 44 H 3.259719 3.972865 4.039795 10.880208 4.124339 45 H 2.514046 4.193960 2.734331 9.117771 3.749472 46 H 5.639128 6.896833 3.003306 9.653028 6.632610 47 H 6.652380 7.873259 3.486024 10.573410 7.727692 48 H 6.077900 6.861597 4.185714 11.333324 6.940967 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341564 1.553609 0.000000 14 C 4.761330 2.550057 1.564035 0.000000 15 C 5.836567 3.921454 2.559725 1.535478 0.000000 16 C 5.440351 2.967222 2.521456 1.506361 2.487619 17 C 7.216857 4.772973 4.810984 3.917135 4.685172 18 C 6.660084 4.353714 4.258088 3.669366 4.360612 19 C 10.315995 8.894110 8.894552 8.911588 9.277924 20 C 7.360476 5.317575 5.263880 4.932123 5.495795 21 C 8.329475 6.337119 6.494172 6.138179 6.787880 22 C 9.198801 7.409552 7.556971 7.334840 7.902988 23 C 9.200985 7.604555 7.592210 7.529717 7.943147 24 C 8.332415 6.780498 6.574032 6.590293 6.879220 25 C 7.369267 5.594490 5.325788 5.230665 5.568243 26 C 3.217597 2.512077 1.526221 2.538036 3.004589 27 C 3.594296 3.566209 2.532645 3.629437 3.683466 28 C 4.229654 4.701106 3.806255 4.779595 4.687566 29 C 4.541583 5.062638 4.350427 5.133931 5.129459 30 C 4.243745 4.382536 3.848955 4.427863 4.662668 31 C 3.587140 3.107751 2.563073 3.125044 3.627824 32 H 3.130627 4.458667 5.201506 6.632104 7.611719 33 H 1.080526 2.857287 3.530645 4.814866 5.834491 34 H 4.346090 2.647238 1.924679 2.497891 3.087375 35 H 4.881463 2.752505 2.166793 1.092305 2.155048 36 H 8.141577 5.731110 5.870011 4.953896 5.685172 37 H 8.568728 6.484854 6.781995 6.303491 7.067959 38 H 10.027178 8.261969 8.513441 8.264621 8.883920 39 H 8.584684 7.244474 6.919439 7.065963 7.216407 40 H 6.835214 5.128240 4.622213 4.608495 4.788892 41 H 3.891040 3.804670 2.724042 3.871315 3.833890 42 H 5.365226 6.107087 5.433257 6.185848 6.097853 43 H 4.904088 5.065638 4.698151 5.102205 5.376002 44 H 2.740748 1.090564 2.189779 2.811718 4.229965 45 H 3.310521 1.090419 2.180630 2.759263 4.195805 46 H 6.011862 4.217494 2.779040 2.168628 1.091927 47 H 6.795802 4.716812 3.511152 2.172377 1.092462 48 H 5.800218 4.242987 2.824060 2.173739 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226545 1.365958 0.000000 19 C 7.735742 6.614320 5.703159 0.000000 20 C 3.596453 2.537602 1.474765 4.228483 0.000000 21 C 4.717106 3.035207 2.503635 3.719978 1.400002 22 C 5.973021 4.411911 3.775579 2.453712 2.420792 23 C 6.316870 5.203213 4.267412 1.435756 2.792727 24 C 5.537986 4.938905 3.764607 2.454498 2.420651 25 C 4.155227 3.756303 2.486662 3.721090 1.399562 26 C 3.866603 6.243143 5.750792 10.267250 6.753472 27 C 4.883225 7.243195 6.559671 10.510780 7.370980 28 C 6.139041 8.536733 7.913686 11.847651 8.752693 29 C 6.585594 8.990663 8.553613 12.890534 9.543793 30 C 5.873355 8.211433 7.955666 12.701659 9.082096 31 C 4.526577 6.845396 6.597952 11.457339 7.748645 32 H 6.796861 7.995131 7.091364 8.860701 7.165816 33 H 5.699459 7.612957 7.191127 11.224651 8.043325 34 H 2.465324 4.208078 3.188198 7.078546 3.782443 35 H 2.119891 4.265967 4.328693 9.791869 5.699090 36 H 3.490294 1.079728 2.208213 6.610730 2.939279 37 H 4.822892 2.753918 2.728913 4.585236 2.160665 38 H 6.860238 5.078117 4.649193 2.674224 3.403878 39 H 6.179579 5.875427 4.633398 2.675618 3.403751 40 H 3.776946 4.022123 2.685671 4.594856 2.150316 41 H 4.905694 7.147525 6.289720 9.754594 6.914138 42 H 7.651003 10.058594 9.631633 13.909736 10.615923 43 H 6.516173 8.768641 8.653601 13.591650 9.855010 44 H 3.360097 5.098201 4.953665 9.792544 6.061740 45 H 2.574941 3.925595 3.505200 8.033391 4.421384 46 H 2.772042 4.808927 4.204799 8.592120 5.104865 47 H 2.697996 4.502239 4.416614 9.465984 5.610578 48 H 3.440248 5.717171 5.413442 10.251456 6.539536 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407763 1.399464 0.000000 24 C 2.788222 2.425584 1.398891 0.000000 25 C 2.413710 2.788631 2.408003 1.386176 0.000000 26 C 8.008929 9.046831 9.004983 7.912151 6.708778 27 C 8.684975 9.588909 9.348306 8.143214 7.066421 28 C 10.068200 10.972487 10.709547 9.484555 8.431862 29 C 10.821535 11.825488 11.689664 10.520338 9.386242 30 C 10.294523 11.398759 11.425332 10.350071 9.126731 31 C 8.937431 10.065866 10.152126 9.127160 7.871679 32 H 7.919788 8.351790 8.078639 7.333061 6.846540 33 H 9.042431 9.998588 10.057661 9.169763 8.123734 34 H 5.100121 5.985494 5.825303 4.715965 3.535686 35 H 6.793241 8.061649 8.386872 7.535406 6.162835 36 H 2.942327 4.261376 5.271733 5.279900 4.280031 37 H 1.084507 2.133701 3.385940 3.872478 3.401231 38 H 2.147358 1.083906 2.156642 3.407117 3.872507 39 H 3.872200 3.407249 2.156107 1.083988 2.147860 40 H 3.394853 3.872187 3.391295 2.142977 1.083571 41 H 8.246914 9.035948 8.663356 7.405568 6.430545 42 H 11.899688 12.892577 12.728930 11.540064 10.427766 43 H 11.020179 12.176575 12.286716 11.257995 10.001978 44 H 6.998829 8.151631 8.473084 7.720528 6.495914 45 H 5.339595 6.428705 6.726417 6.025632 4.851425 46 H 6.463757 7.450418 7.320641 6.160188 4.928959 47 H 6.816379 7.973013 8.115221 7.141747 5.825921 48 H 7.845069 8.947119 8.939477 7.825719 6.543576 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405895 1.385434 0.000000 29 C 2.824641 2.428641 1.385081 0.000000 30 C 2.442792 2.786062 2.381294 1.390393 0.000000 31 C 1.394797 2.379029 2.720966 2.393794 1.384208 32 H 5.574488 5.511318 6.296757 7.067146 7.117556 33 H 3.037170 3.513578 3.888608 3.882862 3.446294 34 H 3.197239 3.608344 4.992931 5.876640 5.635544 35 H 2.756851 4.038629 4.997279 5.053587 4.097537 36 H 7.296595 8.318239 9.606650 10.029996 9.206160 37 H 8.305449 9.122006 10.490544 11.129248 10.477962 38 H 10.017949 10.604726 11.989064 12.811815 12.339377 39 H 8.140747 8.187719 9.476474 10.605274 10.576426 40 H 5.904422 6.147455 7.491390 8.494907 8.326448 41 H 2.145591 1.081631 2.146357 3.402945 3.867588 42 H 3.907609 3.404261 2.147047 1.083164 2.162608 43 H 3.409819 3.868991 3.377982 2.162605 1.083431 44 H 2.747690 3.986240 4.920853 4.979257 4.051840 45 H 3.461143 4.469739 5.690351 6.120154 5.428708 46 H 3.332314 3.678960 4.773035 5.479222 5.251475 47 H 4.011554 4.744167 5.669388 5.993651 5.429987 48 H 2.669579 3.206076 3.958810 4.274806 3.880774 31 32 33 34 35 31 C 0.000000 32 H 6.419469 0.000000 33 H 2.988479 4.161550 0.000000 34 H 4.435700 4.992913 4.912384 0.000000 35 H 2.821887 7.126030 4.730033 3.499225 0.000000 36 H 7.842632 8.806668 8.543761 5.247729 5.211173 37 H 9.099074 8.376290 9.216722 5.630097 6.805302 38 H 10.992040 9.096498 10.831974 7.005973 8.928822 39 H 9.429545 7.383421 9.446963 5.001390 8.073493 40 H 7.129109 6.497426 7.548150 2.760943 5.623674 41 H 3.366815 5.165708 4.088607 3.167170 4.521385 42 H 3.386802 7.828447 4.645014 6.929802 6.061200 43 H 2.135334 7.911414 3.972750 6.557249 4.570020 44 H 2.816130 5.159382 2.707772 3.629723 2.568557 45 H 4.111722 4.597313 3.801679 2.534825 3.068113 46 H 4.260606 7.379384 6.166130 2.657962 3.061179 47 H 4.436032 8.580397 6.760016 3.902103 2.514658 48 H 3.080682 7.836361 5.637052 3.751652 2.474167 36 37 38 39 40 36 H 0.000000 37 H 2.336819 0.000000 38 H 4.727212 2.458533 0.000000 39 H 6.290406 4.956416 4.301635 0.000000 40 H 4.745903 4.297044 4.956070 2.473174 0.000000 41 H 8.223250 8.795553 10.074056 7.347530 5.466898 42 H 11.094004 12.212350 13.883343 11.584417 9.516806 43 H 9.714102 11.119709 13.085301 11.536926 9.243432 44 H 5.988574 7.000892 8.948061 8.245524 6.077301 45 H 4.831421 5.443097 7.240875 6.601208 4.560220 46 H 5.819995 6.901569 8.477883 6.381219 4.040703 47 H 5.394389 7.007807 8.907662 7.552466 5.154255 48 H 6.715054 8.126558 9.938023 8.087134 5.700723 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950595 2.519672 0.000000 44 H 4.468556 5.975996 4.531971 0.000000 45 H 4.538895 7.175208 6.084282 1.772638 0.000000 46 H 3.518173 6.439708 6.086266 4.761950 4.406876 47 H 4.912606 6.913823 6.011002 4.912793 4.850448 48 H 3.563297 5.176621 4.579712 4.426483 4.754063 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774106 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322640 0.0729779 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5517310946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5092779027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000032 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1406 195. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3674 3673. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 0.000000394 0.000001092 0.000002007 2 9 0.000000816 0.000001225 0.000000162 3 9 0.000000225 -0.000000141 -0.000000895 4 8 -0.000000530 0.000000784 -0.000000908 5 7 0.000001459 0.000001435 -0.000001243 6 7 0.000001315 -0.000001556 0.000002208 7 7 0.000001836 -0.000002219 0.000001770 8 7 -0.000000831 0.000001631 -0.000000232 9 7 -0.000001115 -0.000002153 -0.000002533 10 6 0.000001384 0.000000192 -0.000002021 11 6 0.000000567 0.000000286 -0.000000224 12 6 0.000001016 -0.000001713 0.000000898 13 6 0.000000911 0.000000419 0.000001891 14 6 -0.000000530 0.000000020 -0.000000123 15 6 -0.000001383 0.000001222 0.000000502 16 6 0.000001470 0.000000351 0.000000751 17 6 0.000000572 0.000000821 -0.000001539 18 6 -0.000001670 -0.000000421 0.000000904 19 6 0.000000432 -0.000002894 -0.000000607 20 6 -0.000001263 -0.000000847 0.000000510 21 6 0.000000519 -0.000001024 -0.000001835 22 6 0.000001990 -0.000001718 -0.000000539 23 6 -0.000001800 -0.000001074 -0.000000236 24 6 -0.000000878 -0.000000787 -0.000002127 25 6 0.000000494 -0.000001676 0.000000344 26 6 -0.000001665 0.000000554 0.000000294 27 6 0.000001034 -0.000000117 -0.000002047 28 6 -0.000002160 0.000000870 0.000001987 29 6 -0.000001186 0.000001600 0.000000942 30 6 0.000000413 0.000000786 0.000000069 31 6 -0.000000710 0.000002052 0.000000732 32 1 0.000000971 -0.000001851 -0.000000360 33 1 0.000001516 -0.000000163 0.000001165 34 1 -0.000000645 -0.000000378 0.000000352 35 1 -0.000000638 0.000001813 0.000000453 36 1 0.000000704 0.000000683 0.000000254 37 1 0.000000394 -0.000000410 0.000000226 38 1 0.000000620 -0.000001306 -0.000000989 39 1 -0.000001115 -0.000002146 -0.000001376 40 1 -0.000000420 -0.000000617 -0.000001257 41 1 -0.000000710 -0.000000137 -0.000000310 42 1 -0.000000598 0.000001341 0.000000478 43 1 0.000000257 0.000001755 0.000001335 44 1 0.000001101 0.000000762 0.000001130 45 1 0.000000890 0.000000276 0.000000206 46 1 -0.000000881 0.000000472 -0.000000033 47 1 -0.000001330 0.000001508 0.000000336 48 1 -0.000001244 0.000001398 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002894 RMS 0.000001165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001954 RMS 0.000000423 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= -9.23D-11 DEPred=-1.21D-10 R= 7.66D-01 Trust test= 7.66D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00215 0.00344 0.00404 0.00479 0.00624 Eigenvalues --- 0.00800 0.00869 0.01070 0.01193 0.01443 Eigenvalues --- 0.01568 0.01643 0.01704 0.01759 0.01874 Eigenvalues --- 0.01903 0.01995 0.02034 0.02093 0.02105 Eigenvalues --- 0.02150 0.02183 0.02256 0.02293 0.02327 Eigenvalues --- 0.02366 0.02637 0.02667 0.02819 0.03017 Eigenvalues --- 0.03132 0.03210 0.03757 0.04106 0.04335 Eigenvalues --- 0.04684 0.04770 0.05059 0.05212 0.05441 Eigenvalues --- 0.05586 0.05807 0.06234 0.06571 0.06822 Eigenvalues --- 0.07742 0.08007 0.08251 0.08785 0.10502 Eigenvalues --- 0.11517 0.12079 0.12511 0.13364 0.13844 Eigenvalues --- 0.14009 0.14278 0.14376 0.14735 0.15313 Eigenvalues --- 0.15424 0.15677 0.15690 0.16010 0.16088 Eigenvalues --- 0.17130 0.18009 0.18389 0.18672 0.19345 Eigenvalues --- 0.19762 0.20557 0.20935 0.21627 0.21958 Eigenvalues --- 0.22090 0.22487 0.22605 0.23150 0.23487 Eigenvalues --- 0.24283 0.24494 0.24876 0.25868 0.26504 Eigenvalues --- 0.27689 0.28470 0.28886 0.29743 0.30073 Eigenvalues --- 0.30616 0.31498 0.32726 0.33115 0.33381 Eigenvalues --- 0.33605 0.34061 0.34344 0.34400 0.34781 Eigenvalues --- 0.34987 0.35332 0.35507 0.35723 0.35781 Eigenvalues --- 0.35871 0.36022 0.36123 0.36519 0.36833 Eigenvalues --- 0.36981 0.37229 0.37532 0.39420 0.40211 Eigenvalues --- 0.41335 0.41677 0.42546 0.43566 0.44539 Eigenvalues --- 0.44893 0.45509 0.45871 0.46706 0.47353 Eigenvalues --- 0.47949 0.48426 0.48932 0.50012 0.50177 Eigenvalues --- 0.51209 0.52018 0.52958 0.53945 0.57538 Eigenvalues --- 0.61270 0.62924 1.24877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-1.02200318D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07279 0.10852 0.02401 0.04948 0.74521 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 -0.00001 0.00000 -0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53910 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00000 0.00000 2.60700 R15 2.19139 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.578391D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991759 7.925960 6.672883 2 9 0 -2.016729 10.808385 2.836418 3 9 0 2.401838 9.484260 -0.008822 4 8 0 1.073547 8.395178 4.459979 5 7 0 1.118799 11.162727 5.088449 6 7 0 2.141135 10.899699 5.933403 7 7 0 2.716619 12.529634 4.474708 8 7 0 -0.509361 7.358210 6.484856 9 7 0 3.786677 4.284848 11.984557 10 6 0 3.070464 11.743889 5.526148 11 6 0 1.482706 12.129608 4.227294 12 6 0 -0.105873 10.394593 5.141456 13 6 0 -0.065422 9.168562 4.188089 14 6 0 -1.363907 8.315540 4.368355 15 6 0 -1.368313 7.099394 3.430985 16 6 0 -1.496642 7.856809 5.797015 17 6 0 -2.208045 7.236939 8.038227 18 6 0 -0.889388 7.009068 7.764264 19 6 0 2.996920 4.748052 11.272884 20 6 0 0.111146 6.432785 8.681739 21 6 0 -0.107151 6.404049 10.064317 22 6 0 0.833379 5.849627 10.917480 23 6 0 2.017879 5.320609 10.392514 24 6 0 2.251799 5.352524 9.013687 25 6 0 1.302028 5.905751 8.169085 26 6 0 0.056819 9.654381 2.746427 27 6 0 1.182315 9.332435 1.990227 28 6 0 1.304650 9.809490 0.695284 29 6 0 0.340832 10.608767 0.103117 30 6 0 -0.787647 10.936448 0.846317 31 6 0 -0.908124 10.458270 2.139709 32 1 0 4.035982 11.799255 6.008437 33 1 0 0.825719 12.505571 3.456221 34 1 0 0.919315 7.960265 5.317111 35 1 0 -2.220490 8.950645 4.131628 36 1 0 -2.756238 7.023428 8.943605 37 1 0 -1.010050 6.833121 10.484826 38 1 0 0.659240 5.832719 11.987172 39 1 0 3.171011 4.943620 8.610108 40 1 0 1.477346 5.927327 7.100007 41 1 0 1.958706 8.715599 2.422264 42 1 0 0.471856 10.964784 -0.911442 43 1 0 -1.573587 11.558400 0.434858 44 1 0 -0.944849 11.045776 4.893646 45 1 0 -0.215947 10.058794 6.173025 46 1 0 -0.485716 6.482542 3.612152 47 1 0 -2.261918 6.493581 3.598122 48 1 0 -1.360935 7.421087 2.387170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896684 0.000000 3 F 8.727220 5.419634 0.000000 4 O 4.652292 4.243739 4.787550 0.000000 5 N 5.466605 3.876692 5.517755 2.838370 0.000000 6 N 5.978006 5.185315 6.114039 3.095698 1.352148 7 N 7.655806 5.296346 5.429128 4.449003 2.190467 8 N 2.553428 5.242801 7.427182 2.771467 4.367517 9 N 9.349801 12.646126 13.145068 8.993062 10.098470 10 C 7.255489 5.830038 6.015719 4.042061 2.082865 11 C 6.608510 3.990766 5.078124 3.763976 1.344945 12 C 4.094845 3.022548 5.800231 2.419318 1.446603 13 C 4.035060 2.885071 4.878638 1.403316 2.487914 14 C 2.848249 2.997880 5.891216 2.440475 3.845625 15 C 3.718694 3.811899 5.633285 2.949672 5.044164 16 C 1.734157 4.212769 7.180145 2.946757 4.274540 17 C 1.718465 6.312737 9.542352 4.991415 5.931347 18 C 2.540033 6.323715 8.796568 4.085672 5.333449 19 C 8.192887 11.534222 12.250008 7.963453 9.106187 20 C 3.986614 7.605360 9.491292 4.753994 6.024902 21 C 4.705210 8.676819 10.828244 6.063600 6.993370 22 C 6.079428 9.900301 11.621304 6.945274 7.892281 23 C 6.761656 10.172922 11.210317 6.748312 7.941775 24 C 6.292602 9.281455 9.924688 5.601989 7.102791 25 C 4.975587 7.967892 8.994080 4.472909 6.095874 26 C 5.262920 2.374748 3.622078 2.357029 2.981271 27 C 6.428712 3.623307 2.346590 2.643853 3.599026 28 C 7.598586 4.076004 1.343637 4.028227 4.600618 29 C 7.839990 3.615090 2.350487 4.941567 5.075987 30 C 6.918816 2.342551 3.607344 4.793813 4.656331 31 C 5.594979 1.355356 4.064570 3.683343 3.646881 32 H 8.051897 6.904987 6.651093 4.770900 3.124341 33 H 6.774429 3.368101 4.859938 4.238429 2.133846 34 H 4.139540 4.783930 5.734632 0.973455 3.216807 35 H 2.846544 2.273826 6.228482 3.356641 4.118211 36 H 2.454835 7.222915 10.621083 6.054078 6.856524 37 H 4.433100 8.678380 11.348400 6.563550 7.238672 38 H 6.778873 10.754272 12.659948 7.962191 8.729980 39 H 7.115260 9.728495 9.772154 5.791043 7.435788 40 H 4.914252 7.362845 8.002620 3.636357 5.619994 41 H 6.572548 4.511692 2.587931 2.244651 3.715161 42 H 8.874292 4.501552 2.594514 5.984736 6.037914 43 H 7.356547 2.554679 4.505875 5.763235 5.390863 44 H 4.133857 2.331838 6.137821 3.359711 2.076119 45 H 3.536095 3.864925 6.737813 2.713842 2.043653 46 H 4.210912 4.653889 5.519034 2.609270 5.163144 47 H 3.469659 4.388376 6.610963 3.934996 5.954094 48 H 4.613222 3.479321 4.914867 3.342468 5.238879 6 7 8 9 10 6 N 0.000000 7 N 2.261783 0.000000 8 N 4.457732 6.418043 0.000000 9 N 9.114852 11.203542 7.625497 0.000000 10 C 1.319911 1.359459 5.741816 9.892487 0.000000 11 C 2.203864 1.320521 5.641911 11.270478 2.087289 12 C 2.435438 3.601307 3.344720 9.965388 3.472420 13 C 3.303309 4.372494 2.957971 9.973677 4.272761 14 C 4.627372 5.866907 2.475138 10.039001 5.723435 15 C 5.746359 6.874848 3.182909 10.375894 6.757498 16 C 4.744598 6.429258 1.302479 8.885834 6.003434 17 C 6.063123 8.060000 2.305037 7.760480 7.381449 18 C 5.260526 7.368929 1.379567 6.862786 6.565677 19 C 8.190555 10.336673 6.483221 1.159634 9.053846 20 C 5.623836 7.852335 2.463277 5.388114 6.850047 21 C 6.506159 8.760149 3.726223 4.831173 7.694550 22 C 7.214879 9.469868 4.871030 3.508440 8.295380 23 C 7.143186 9.353006 5.080212 2.595390 8.126991 24 C 6.345986 8.504663 4.247561 3.510249 7.326847 25 C 5.535511 7.715265 2.868343 4.833078 6.648032 26 C 4.006496 4.281188 4.423665 11.317543 4.601624 27 C 4.350206 4.329990 5.192401 11.495541 4.677922 28 C 5.415363 4.865890 6.543589 12.811316 5.495202 29 C 6.108843 5.333376 7.212180 13.893682 6.176460 30 C 5.870056 5.289928 6.683887 13.756039 6.118644 31 C 4.887224 4.783464 5.352540 12.532890 5.380515 32 H 2.098875 2.150930 6.372598 9.604295 1.080692 33 H 3.231962 2.147882 6.119673 12.209835 3.147005 34 H 3.242366 4.981876 1.940931 8.135434 4.357402 35 H 5.105779 6.107529 3.316850 10.932713 6.143378 36 H 6.933329 8.957763 3.347534 7.717315 8.240887 37 H 6.868950 9.080741 4.065239 5.634845 8.084227 38 H 8.032336 10.272225 5.828227 3.489523 9.082993 39 H 6.610618 8.651914 4.887952 3.492840 7.467568 40 H 5.150346 7.212382 2.524449 5.647085 6.232772 41 H 4.139042 4.397024 4.943533 10.696283 4.476677 42 H 7.045752 6.041384 8.287061 14.896857 6.985866 43 H 6.668362 5.972399 7.441548 14.663987 6.893682 44 H 3.259714 3.972870 4.039770 10.880188 4.124337 45 H 2.514036 4.193957 2.734317 9.117750 3.749465 46 H 5.639134 6.896831 3.003295 9.652997 6.632614 47 H 6.652390 7.873257 3.486011 10.573377 7.727698 48 H 6.077911 6.861597 4.185709 11.333302 6.940972 11 12 13 14 15 11 C 0.000000 12 C 2.523797 0.000000 13 C 3.341561 1.553607 0.000000 14 C 4.761325 2.550058 1.564035 0.000000 15 C 5.836563 3.921454 2.559725 1.535478 0.000000 16 C 5.440345 2.967212 2.521454 1.506361 2.487617 17 C 7.216860 4.772964 4.810983 3.917131 4.685162 18 C 6.660099 4.353711 4.258094 3.669365 4.360600 19 C 10.316034 8.894109 8.894559 8.911583 9.277901 20 C 7.360506 5.317577 5.263890 4.932122 5.495778 21 C 8.329497 6.337113 6.494176 6.138177 6.787865 22 C 9.198825 7.409546 7.556975 7.334837 7.902972 23 C 9.201023 7.604554 7.592218 7.529714 7.943126 24 C 8.332462 6.780505 6.574044 6.590289 6.879195 25 C 7.369312 5.594499 5.325803 5.230663 5.568221 26 C 3.217587 2.512080 1.526222 2.538033 3.004594 27 C 3.594284 3.566210 2.532647 3.629437 3.683472 28 C 4.229627 4.701102 3.806255 4.779595 4.687581 29 C 4.541549 5.062635 4.350429 5.133934 5.129482 30 C 4.243718 4.382538 3.848957 4.427864 4.662689 31 C 3.587123 3.107756 2.563075 3.125042 3.627839 32 H 3.130627 4.458665 5.201512 6.632115 7.611725 33 H 1.080525 2.857290 3.530636 4.814853 5.834481 34 H 4.346094 2.647228 1.924676 2.497891 3.087363 35 H 4.881457 2.752516 2.166794 1.092306 2.155049 36 H 8.141579 5.731102 5.870010 4.953893 5.685163 37 H 8.568741 6.484846 6.781998 6.303491 7.067950 38 H 10.027194 8.261956 8.513441 8.264617 8.883905 39 H 8.584745 7.244489 6.919457 7.065961 7.216379 40 H 6.835262 5.128252 4.622229 4.608493 4.788866 41 H 3.891036 3.804669 2.724043 3.871314 3.833888 42 H 5.365187 6.107082 5.433258 6.185852 6.097880 43 H 4.904057 5.065638 4.698152 5.102205 5.376025 44 H 2.740756 1.090564 2.189779 2.811712 4.229968 45 H 3.310523 1.090418 2.180628 2.759272 4.195805 46 H 6.011858 4.217487 2.779039 2.168627 1.091927 47 H 6.795798 4.716811 3.511151 2.172376 1.092462 48 H 5.800217 4.242995 2.824063 2.173741 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226543 1.365957 0.000000 19 C 7.735737 6.614320 5.703157 0.000000 20 C 3.596451 2.537601 1.474764 4.228482 0.000000 21 C 4.717104 3.035210 2.503634 3.719976 1.400001 22 C 5.973018 4.411915 3.775579 2.453709 2.420792 23 C 6.316865 5.203213 4.267410 1.435756 2.792726 24 C 5.537982 4.938902 3.764605 2.454499 2.420651 25 C 4.155225 3.756300 2.486662 3.721089 1.399563 26 C 3.866600 6.243139 5.750798 10.267266 6.753485 27 C 4.883228 7.243200 6.559687 10.510808 7.371005 28 C 6.139044 8.536736 7.913700 11.847682 8.752717 29 C 6.585594 8.990660 8.553622 12.890558 9.543811 30 C 5.873351 8.211423 7.955668 12.701673 9.082106 31 C 4.526570 6.845384 6.597952 11.457349 7.748651 32 H 6.796876 7.995164 7.091410 8.860786 7.165884 33 H 5.699444 7.612948 7.191132 11.224681 8.043344 34 H 2.465331 4.208093 3.188218 7.078558 3.782466 35 H 2.119893 4.265965 4.328695 9.791869 5.699092 36 H 3.490292 1.079728 2.208208 6.610727 2.939272 37 H 4.822892 2.753925 2.728914 4.585233 2.160665 38 H 6.860234 5.078122 4.649193 2.674221 3.403876 39 H 6.179575 5.875423 4.633396 2.675618 3.403750 40 H 3.776943 4.022120 2.685671 4.594856 2.150317 41 H 4.905700 7.147537 6.289742 9.754630 6.914170 42 H 7.651005 10.058591 9.631643 13.909763 10.615942 43 H 6.516166 8.768624 8.653597 13.591659 9.855013 44 H 3.360068 5.098165 4.953638 9.792525 6.061720 45 H 2.574938 3.925595 3.505196 8.033373 4.421378 46 H 2.772040 4.808916 4.204785 8.592091 5.104843 47 H 2.697993 4.502224 4.416595 9.465951 5.610551 48 H 3.440249 5.717163 5.413433 10.251436 6.539523 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407761 1.399461 0.000000 24 C 2.788221 2.425583 1.398892 0.000000 25 C 2.413709 2.788630 2.408002 1.386175 0.000000 26 C 8.008936 9.046840 9.004998 7.912172 6.708799 27 C 8.684993 9.588929 9.348334 8.143248 7.066455 28 C 10.068217 10.972507 10.709576 9.484591 8.431897 29 C 10.821545 11.825501 11.689687 10.520368 9.386271 30 C 10.294525 11.398763 11.425345 10.350091 9.126751 31 C 8.937431 10.065868 10.152135 9.127175 7.871694 32 H 7.919847 8.351853 8.078721 7.333156 6.846627 33 H 9.042442 9.998602 10.057688 9.169799 8.123766 34 H 5.100137 5.985508 5.825319 4.715983 3.535710 35 H 6.793243 8.061651 8.386872 7.535406 6.162837 36 H 2.942326 4.261378 5.271729 5.279893 4.280024 37 H 1.084508 2.133701 3.385937 3.872477 3.401231 38 H 2.147358 1.083905 2.156639 3.407116 3.872505 39 H 3.872198 3.407247 2.156108 1.083987 2.147858 40 H 3.394853 3.872187 3.391295 2.142976 1.083572 41 H 8.246939 9.035975 8.663391 7.405609 6.430585 42 H 11.899699 12.892591 12.728955 11.540097 10.427797 43 H 11.020174 12.176573 12.286723 11.258010 10.001992 44 H 6.998800 8.151603 8.473066 7.720519 6.495907 45 H 5.339584 6.428689 6.726401 6.025622 4.851420 46 H 6.463737 7.450396 7.320613 6.160155 4.928930 47 H 6.816356 7.972988 8.115189 7.141709 5.825886 48 H 7.845057 8.947105 8.939459 7.825697 6.543558 26 27 28 29 30 26 C 0.000000 27 C 1.393639 0.000000 28 C 2.405894 1.385433 0.000000 29 C 2.824642 2.428641 1.385081 0.000000 30 C 2.442793 2.786062 2.381293 1.390391 0.000000 31 C 1.394797 2.379030 2.720965 2.393794 1.384208 32 H 5.574489 5.511319 6.296740 7.067121 7.117536 33 H 3.037153 3.513558 3.888573 3.882819 3.446258 34 H 3.197241 3.608349 4.992935 5.876644 5.635547 35 H 2.756840 4.038619 4.997268 5.053577 4.097526 36 H 7.296590 8.318244 9.606652 10.029991 9.206147 37 H 8.305453 9.122020 10.490555 11.129253 10.477958 38 H 10.017953 10.604741 11.989078 12.811822 12.339375 39 H 8.140775 8.187761 9.476520 10.605315 10.576456 40 H 5.904447 6.147492 7.491428 8.494941 8.326472 41 H 2.145592 1.081631 2.146356 3.402946 3.867588 42 H 3.907609 3.404261 2.147048 1.083164 2.162607 43 H 3.409818 3.868990 3.377981 2.162604 1.083431 44 H 2.747703 3.986253 4.920863 4.979269 4.051856 45 H 3.461145 4.469735 5.690344 6.120151 5.428713 46 H 3.332325 3.678976 4.773062 5.479256 5.251504 47 H 4.011556 4.744171 5.669403 5.993674 5.430006 48 H 2.669587 3.206078 3.958824 4.274834 3.880805 31 32 33 34 35 31 C 0.000000 32 H 6.419461 0.000000 33 H 2.988454 4.161548 0.000000 34 H 4.435701 4.992935 4.912381 0.000000 35 H 2.821875 7.126039 4.730017 3.499228 0.000000 36 H 7.842619 8.806702 8.543752 5.247743 5.211172 37 H 9.099070 8.376335 9.216726 5.630113 6.805306 38 H 10.992037 9.096550 10.831980 7.005983 8.928823 39 H 9.429569 7.383536 9.447013 5.001411 8.073494 40 H 7.129128 6.497514 7.548185 2.760970 5.623675 41 H 3.366816 5.165719 4.088596 3.167176 4.521377 42 H 3.386801 7.828413 4.644967 6.929807 6.061191 43 H 2.135332 7.911388 3.972711 6.557250 4.570008 44 H 2.816147 5.159377 2.707786 3.629712 2.568561 45 H 4.111730 4.597303 3.801685 2.534805 3.068141 46 H 4.260626 7.379389 6.166122 2.657943 3.061181 47 H 4.436044 8.580405 6.760004 3.902092 2.514659 48 H 3.080706 7.836367 5.637047 3.751640 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336825 0.000000 38 H 4.727216 2.458531 0.000000 39 H 6.290397 4.956415 4.301633 0.000000 40 H 4.745896 4.297045 4.956070 2.473173 0.000000 41 H 8.223262 8.795575 10.074079 7.347579 5.466942 42 H 11.093999 12.212354 13.883351 11.584462 9.516843 43 H 9.714083 11.119698 13.085293 11.536951 9.243451 44 H 5.988537 7.000857 8.948026 8.245526 6.077300 45 H 4.831422 5.443087 7.240855 6.601202 4.560215 46 H 5.819984 6.901556 8.477862 6.381183 4.040669 47 H 5.394375 7.007792 8.907641 7.552423 5.154216 48 H 6.715047 8.126553 9.938011 8.087109 5.700701 41 42 43 44 45 41 H 0.000000 42 H 4.287557 0.000000 43 H 4.950595 2.519671 0.000000 44 H 4.468566 5.976007 4.531985 0.000000 45 H 4.538887 7.175204 6.084287 1.772636 0.000000 46 H 3.518178 6.439747 6.086296 4.761947 4.406861 47 H 4.912603 6.913851 6.011025 4.912792 4.850450 48 H 3.563286 5.176654 4.579748 4.426502 4.754071 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774108 1.771565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322650 0.0729776 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5509558113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5085026068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000012 0.000008 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3127 1507. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 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 -0.000000004 0.000001113 0.000000631 2 9 0.000000347 0.000001546 0.000001035 3 9 -0.000000920 0.000000165 -0.000000329 4 8 -0.000000345 -0.000000172 -0.000000076 5 7 0.000001091 -0.000000221 0.000000416 6 7 0.000000997 -0.000000845 -0.000000110 7 7 0.000001520 -0.000000707 0.000000092 8 7 -0.000000400 0.000000205 -0.000000084 9 7 -0.000000193 -0.000002801 -0.000001687 10 6 0.000001410 -0.000001341 0.000000061 11 6 0.000001134 -0.000000314 0.000000601 12 6 0.000000768 0.000000232 0.000000514 13 6 -0.000000031 0.000000516 0.000000160 14 6 -0.000000301 0.000000992 0.000000425 15 6 -0.000001091 0.000001130 0.000000125 16 6 -0.000000131 0.000000680 0.000000337 17 6 0.000000036 0.000000548 0.000000449 18 6 0.000000090 0.000000041 -0.000000090 19 6 -0.000000221 -0.000002270 -0.000001442 20 6 -0.000000053 -0.000000557 -0.000000350 21 6 0.000000235 -0.000000787 -0.000000331 22 6 0.000000055 -0.000001364 -0.000000717 23 6 -0.000000076 -0.000001703 -0.000001068 24 6 -0.000000424 -0.000001449 -0.000001000 25 6 -0.000000552 -0.000000883 -0.000000774 26 6 -0.000000174 0.000000669 0.000000268 27 6 -0.000000584 0.000000394 0.000000042 28 6 -0.000000608 0.000000580 0.000000011 29 6 -0.000000409 0.000001020 0.000000353 30 6 -0.000000094 0.000001409 0.000000815 31 6 0.000000134 0.000001165 0.000000760 32 1 0.000001542 -0.000001673 -0.000000245 33 1 0.000001229 0.000000222 0.000000668 34 1 -0.000000253 -0.000000195 -0.000000350 35 1 -0.000000107 0.000001328 0.000000730 36 1 0.000000189 0.000000620 0.000000452 37 1 0.000000489 -0.000000477 -0.000000019 38 1 0.000000411 -0.000001499 -0.000000622 39 1 -0.000000733 -0.000001776 -0.000001396 40 1 -0.000000698 -0.000000788 -0.000000763 41 1 -0.000000649 -0.000000075 -0.000000363 42 1 -0.000000527 0.000001180 0.000000444 43 1 0.000000045 0.000001834 0.000001048 44 1 0.000000956 0.000000664 0.000000797 45 1 0.000000795 0.000000128 0.000000402 46 1 -0.000001346 0.000000726 -0.000000242 47 1 -0.000001335 0.000001449 0.000000209 48 1 -0.000001215 0.000001339 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002801 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000473 RMS 0.000000098 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= 2.82D-11 DEPred=-1.58D-10 R=-1.79D-01 Trust test=-1.79D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00116 0.00198 0.00300 Eigenvalues --- 0.00448 0.00655 0.00797 0.00917 0.01026 Eigenvalues --- 0.01082 0.01307 0.01426 0.01662 0.01710 Eigenvalues --- 0.01763 0.01869 0.01936 0.02004 0.02057 Eigenvalues --- 0.02089 0.02149 0.02167 0.02215 0.02238 Eigenvalues --- 0.02311 0.02396 0.02635 0.02719 0.02781 Eigenvalues --- 0.02867 0.03059 0.03432 0.03564 0.03932 Eigenvalues --- 0.04257 0.04463 0.04643 0.04912 0.05129 Eigenvalues --- 0.05320 0.05434 0.05575 0.05964 0.06448 Eigenvalues --- 0.06921 0.07584 0.08621 0.09611 0.09771 Eigenvalues --- 0.10953 0.11863 0.12210 0.12679 0.12910 Eigenvalues --- 0.13512 0.13983 0.14157 0.14415 0.14879 Eigenvalues --- 0.15238 0.15343 0.15534 0.15792 0.15863 Eigenvalues --- 0.16273 0.16758 0.17181 0.17952 0.18582 Eigenvalues --- 0.19334 0.20346 0.20752 0.21134 0.21567 Eigenvalues --- 0.21870 0.22312 0.22480 0.23049 0.23196 Eigenvalues --- 0.23412 0.24047 0.25142 0.25479 0.26345 Eigenvalues --- 0.26720 0.27527 0.27625 0.28674 0.29349 Eigenvalues --- 0.29795 0.30834 0.31744 0.32675 0.33045 Eigenvalues --- 0.33161 0.33346 0.33783 0.34316 0.34671 Eigenvalues --- 0.34802 0.35246 0.35285 0.35382 0.35465 Eigenvalues --- 0.35670 0.35826 0.35939 0.36141 0.36401 Eigenvalues --- 0.36966 0.37527 0.37622 0.38891 0.39172 Eigenvalues --- 0.40592 0.40815 0.40964 0.41995 0.43455 Eigenvalues --- 0.44832 0.45302 0.46083 0.46560 0.46815 Eigenvalues --- 0.47425 0.48285 0.48367 0.49097 0.49532 Eigenvalues --- 0.50241 0.50951 0.52208 0.54585 0.57538 Eigenvalues --- 0.60733 0.63777 1.21636 Eigenvalue 1 is 6.62D-11 Eigenvector: D14 D15 D16 D17 D18 1 0.28133 0.28132 0.26874 0.26095 0.26093 D19 D73 D64 D68 D66 1 0.24836 -0.20870 0.17225 0.17109 0.16689 Eigenvalue 2 is 8.59D-06 Eigenvector: D5 D7 D6 D91 D108 1 0.30181 0.26473 0.24340 -0.20712 0.18368 D89 D122 D124 D81 D62 1 -0.17843 -0.17444 -0.16727 -0.15145 -0.14147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-6.61604467D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.80822 0.14810 0.11046 -0.05121 -0.01557 Iteration 1 RMS(Cart)= 0.00007651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24743 0.00000 0.00000 -0.00001 -0.00001 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56901 0.00000 0.00000 -0.00001 0.00000 2.56900 R12 2.49542 0.00000 0.00000 -0.00001 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00000 0.00000 2.46133 R14 2.60700 0.00000 0.00000 0.00001 0.00001 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93589 0.00000 0.00000 -0.00001 -0.00001 2.93588 R19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R20 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95559 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00000 0.00000 2.90163 R24 2.84661 0.00000 0.00000 -0.00001 0.00000 2.84660 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06415 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64353 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63360 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63578 0.00000 0.00000 0.00000 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 0.00000 1.56291 A2 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00000 0.00000 1.78547 A8 1.95826 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 0.00000 0.00000 2.00981 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A12 1.92905 0.00000 0.00000 0.00000 0.00000 1.92906 A13 2.14425 0.00000 0.00000 -0.00001 -0.00001 2.14424 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A17 1.85839 0.00000 0.00000 0.00000 0.00000 1.85839 A18 1.93029 0.00000 0.00000 0.00000 0.00000 1.93028 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00000 -0.00001 1.91564 A25 1.90767 0.00000 0.00000 0.00000 0.00000 1.90767 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94335 0.00000 0.00000 -0.00001 -0.00001 1.94334 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91509 0.00000 0.00000 0.00001 0.00001 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 0.00000 0.00001 0.00001 1.92179 A34 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A35 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89597 0.00000 0.00000 0.00000 0.00000 1.89596 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14462 0.00000 0.00000 -0.00001 -0.00001 2.14460 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2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04409 A69 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13751 0.00000 0.00000 0.00000 0.00000 2.13752 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14759 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14080 A85 3.14273 0.00000 0.00000 0.00001 0.00001 3.14274 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.12823 0.00000 0.00000 -0.00002 -0.00002 3.12821 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11211 0.00000 0.00000 -0.00001 -0.00001 -3.11212 D5 1.24440 0.00000 0.00000 -0.00004 -0.00004 1.24436 D6 -0.87053 0.00000 0.00000 -0.00004 -0.00004 -0.87056 D7 -2.97054 0.00000 0.00000 -0.00004 -0.00004 -2.97059 D8 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D9 3.08520 0.00000 0.00000 0.00000 -0.00001 3.08520 D10 -0.00701 0.00000 0.00000 0.00002 0.00002 -0.00699 D11 3.14065 0.00000 0.00000 0.00001 0.00001 3.14066 D12 -3.07973 0.00000 0.00000 0.00001 0.00001 -3.07972 D13 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3.06489 D32 -1.10220 0.00000 0.00000 0.00002 0.00001 -1.10219 D33 3.06790 0.00000 0.00000 0.00002 0.00001 3.06791 D34 -1.09213 0.00000 0.00000 0.00002 0.00002 -1.09212 D35 1.02398 0.00000 0.00000 0.00002 0.00001 1.02399 D36 -1.11996 0.00000 0.00000 0.00002 0.00002 -1.11994 D37 1.00320 0.00000 0.00000 0.00003 0.00002 1.00322 D38 3.11932 0.00000 0.00000 0.00002 0.00002 3.11933 D39 -1.03719 0.00000 0.00000 0.00001 0.00001 -1.03718 D40 1.09454 0.00000 0.00000 0.00001 0.00001 1.09454 D41 -3.12573 0.00000 -0.00001 0.00002 0.00001 -3.12572 D42 3.13164 0.00000 0.00000 0.00001 0.00001 3.13165 D43 -1.01982 0.00000 0.00000 0.00001 0.00001 -1.01981 D44 1.04310 0.00000 0.00000 0.00002 0.00001 1.04311 D45 1.02736 0.00000 0.00000 0.00002 0.00001 1.02737 D46 -3.12410 0.00000 0.00000 0.00002 0.00001 -3.12409 D47 -1.06118 0.00000 0.00000 0.00002 0.00002 -1.06117 D48 -0.03122 0.00000 0.00000 0.00000 0.00000 -0.03122 D49 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06663 0.00000 0.00000 -0.00001 -0.00001 -1.06664 D52 -2.13257 0.00000 0.00000 -0.00001 -0.00001 -2.13258 D53 1.04242 0.00000 0.00000 -0.00002 -0.00002 1.04240 D54 1.00485 0.00000 0.00000 0.00003 0.00003 1.00488 D55 3.10197 0.00000 0.00000 0.00003 0.00003 3.10200 D56 -1.08959 0.00000 0.00000 0.00002 0.00002 -1.08957 D57 -1.13364 0.00000 0.00000 0.00003 0.00003 -1.13361 D58 0.96348 0.00000 0.00000 0.00003 0.00003 0.96351 D59 3.05510 0.00000 0.00000 0.00002 0.00003 3.05512 D60 3.08273 0.00000 0.00000 0.00002 0.00002 3.08275 D61 -1.10334 0.00000 0.00000 0.00002 0.00002 -1.10332 D62 0.98828 0.00000 0.00000 0.00002 0.00002 0.98830 D63 2.36779 0.00000 0.00000 0.00007 0.00007 2.36786 D64 -0.78837 0.00000 0.00000 0.00005 0.00005 -0.78832 D65 -1.76712 0.00000 0.00000 0.00006 0.00006 -1.76706 D66 1.35989 0.00000 0.00000 0.00004 0.00004 1.35994 D67 0.30781 0.00000 0.00000 0.00006 0.00007 0.30788 D68 -2.84836 0.00000 0.00000 0.00004 0.00005 -2.84831 D69 -0.01460 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0.00001 -3.11525 D88 0.01648 0.00000 0.00000 -0.00001 -0.00001 0.01647 D89 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00713 0.00000 0.00000 0.00002 0.00002 0.00716 D92 -3.13068 0.00000 0.00000 0.00002 0.00002 -3.13065 D93 3.14069 0.00000 0.00000 0.00001 0.00000 3.14070 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 0.00001 0.00000 -0.00468 D96 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D98 -3.13576 0.00000 0.00000 -0.00002 -0.00002 -3.13578 D99 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13878 D100 0.00308 0.00000 0.00000 -0.00002 -0.00001 0.00307 D101 -3.10865 0.00000 0.00000 0.00000 0.00000 -3.10865 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00134 0.00000 0.00000 0.00001 0.00001 0.00135 D104 3.13606 0.00000 0.00000 0.00001 0.00001 3.13607 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00000 0.00000 0.00000 3.10729 D107 -3.13277 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13981 0.00000 0.00000 -0.00001 -0.00001 3.13980 D110 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D111 0.00514 0.00000 0.00000 -0.00001 -0.00001 0.00513 D112 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13459 D113 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14076 D114 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D115 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D116 3.13958 0.00000 0.00000 0.00000 0.00001 3.13959 D117 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D118 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D122 0.00096 0.00000 0.00000 0.00001 0.00001 0.00096 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.787801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991757 7.925858 6.672834 2 9 0 -2.016741 10.808396 2.836469 3 9 0 2.401785 9.484337 -0.008869 4 8 0 1.073558 8.395136 4.459921 5 7 0 1.118846 11.162670 5.088447 6 7 0 2.141232 10.899587 5.933322 7 7 0 2.716640 12.529606 4.474689 8 7 0 -0.509337 7.358204 6.484846 9 7 0 3.786614 4.284965 11.984713 10 6 0 3.070542 11.743797 5.526059 11 6 0 1.482709 12.129609 4.227334 12 6 0 -0.105827 10.394540 5.141471 13 6 0 -0.065407 9.168538 4.188073 14 6 0 -1.363901 8.315534 4.368342 15 6 0 -1.368330 7.099407 3.430947 16 6 0 -1.496622 7.856782 5.796994 17 6 0 -2.208052 7.236839 8.038180 18 6 0 -0.889383 7.009021 7.764240 19 6 0 2.996883 4.748143 11.272994 20 6 0 0.111147 6.432770 8.681739 21 6 0 -0.107185 6.404046 10.064312 22 6 0 0.833336 5.849659 10.917508 23 6 0 2.017862 5.320664 10.392579 24 6 0 2.251821 5.352567 9.013757 25 6 0 1.302060 5.905767 8.169123 26 6 0 0.056813 9.654396 2.746422 27 6 0 1.182292 9.332462 1.990193 28 6 0 1.304609 9.809550 0.695262 29 6 0 0.340782 10.608840 0.103127 30 6 0 -0.787684 10.936509 0.846354 31 6 0 -0.908141 10.458299 2.139739 32 1 0 4.036094 11.799117 6.008281 33 1 0 0.825670 12.505626 3.456331 34 1 0 0.919356 7.960230 5.317061 35 1 0 -2.220475 8.950653 4.131634 36 1 0 -2.756256 7.023298 8.943544 37 1 0 -1.010098 6.833112 10.484795 38 1 0 0.659180 5.832779 11.987196 39 1 0 3.171054 4.943680 8.610209 40 1 0 1.477416 5.927351 7.100051 41 1 0 1.958685 8.715610 2.422200 42 1 0 0.471788 10.964880 -0.911425 43 1 0 -1.573626 11.558478 0.434924 44 1 0 -0.944810 11.045730 4.893702 45 1 0 -0.215867 10.058709 6.173030 46 1 0 -0.485751 6.482522 3.612106 47 1 0 -2.261952 6.493616 3.598062 48 1 0 -1.360936 7.421121 2.387138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896671 0.000000 3 F 8.727217 5.419635 0.000000 4 O 4.652311 4.243744 4.787549 0.000000 5 N 5.466653 3.876702 5.517731 2.838369 0.000000 6 N 5.978087 5.185321 6.113955 3.095660 1.352146 7 N 7.655857 5.296341 5.429096 4.449020 2.190470 8 N 2.553426 5.242780 7.427207 2.771481 4.367479 9 N 9.349785 12.646124 13.145235 8.993146 10.098430 10 C 7.255565 5.830035 6.015631 4.042045 2.082865 11 C 6.608543 3.990772 5.078148 3.764013 1.344947 12 C 4.094882 3.022566 5.800223 2.419313 1.446603 13 C 4.035074 2.885077 4.878635 1.403315 2.487909 14 C 2.848236 2.997866 5.891219 2.440477 3.845617 15 C 3.718652 3.811881 5.633293 2.949663 5.044150 16 C 1.734156 4.212750 7.180150 2.946764 4.274531 17 C 1.718461 6.312719 9.542371 4.991449 5.931385 18 C 2.540027 6.323695 8.796601 4.085704 5.333447 19 C 8.192873 11.534213 12.250147 7.963524 9.106141 20 C 3.986606 7.605340 9.491352 4.754037 6.024879 21 C 4.705188 8.676775 10.828300 6.063645 6.993346 22 C 6.079407 9.900263 11.621386 6.945329 7.892247 23 C 6.761643 10.172906 11.210427 6.748372 7.941730 24 C 6.292604 9.281464 9.924807 5.602050 7.102745 25 C 4.975592 7.967898 8.994170 4.472958 6.095831 26 C 5.262921 2.374753 3.622077 2.357028 2.981255 27 C 6.428713 3.623310 2.346589 2.643853 3.599009 28 C 7.598581 4.076006 1.343637 4.028226 4.600599 29 C 7.839979 3.615092 2.350486 4.941568 5.075975 30 C 6.918803 2.342552 3.607343 4.793815 4.656324 31 C 5.594969 1.355358 4.064569 3.683343 3.646875 32 H 8.051985 6.904979 6.650959 4.770863 3.124339 33 H 6.774431 3.368102 4.860034 4.238486 2.133843 34 H 4.139578 4.783937 5.734634 0.973453 3.216782 35 H 2.846538 2.273801 6.228473 3.356639 4.118201 36 H 2.454831 7.222895 10.621101 6.054113 6.856573 37 H 4.433070 8.678312 11.348432 6.563585 7.238650 38 H 6.778847 10.754215 12.660021 7.962240 8.729936 39 H 7.115269 9.728524 9.772300 5.791108 7.435738 40 H 4.914271 7.362871 8.002708 3.636393 5.619937 41 H 6.572556 4.511694 2.587928 2.244652 3.715145 42 H 8.874277 4.501552 2.594515 5.984736 6.037903 43 H 7.356531 2.554680 4.505875 5.763238 5.390857 44 H 4.133874 2.331860 6.137820 3.359706 2.076121 45 H 3.536160 3.864947 6.737795 2.713823 2.043651 46 H 4.210860 4.653894 5.519077 2.609277 5.163148 47 H 3.469605 4.388335 6.610961 3.934998 5.954083 48 H 4.613192 3.479312 4.914852 3.342438 5.238853 6 7 8 9 10 6 N 0.000000 7 N 2.261784 0.000000 8 N 4.457699 6.418026 0.000000 9 N 9.114814 11.203544 7.625518 0.000000 10 C 1.319913 1.359457 5.741796 9.892479 0.000000 11 C 2.203861 1.320518 5.641889 11.270463 2.087283 12 C 2.435441 3.601310 3.344669 9.965337 3.472423 13 C 3.303284 4.372496 2.957964 9.973713 4.272744 14 C 4.627359 5.866902 2.475146 10.039043 5.723424 15 C 5.746326 6.874841 3.182945 10.376003 6.757472 16 C 4.744600 6.429258 1.302479 8.885850 6.003439 17 C 6.063202 8.060053 2.305040 7.760458 7.381529 18 C 5.260550 7.368949 1.379570 6.862785 6.565711 19 C 8.190513 10.336666 6.483237 1.159634 9.053831 20 C 5.623833 7.852343 2.463284 5.388113 6.850061 21 C 6.506177 8.760158 3.726221 4.831161 7.694584 22 C 7.214878 9.469870 4.871034 3.508425 8.295400 23 C 7.143149 9.352998 5.080224 2.595390 8.126979 24 C 6.345923 8.504651 4.247584 3.510262 7.326811 25 C 5.535453 7.715252 2.868365 4.833088 6.648000 26 C 4.006449 4.281170 4.423667 11.317606 4.601580 27 C 4.350140 4.329975 5.192418 11.495657 4.677860 28 C 5.415292 4.865861 6.543605 12.811443 5.495128 29 C 6.108791 5.333348 7.212189 13.893784 6.176400 30 C 5.870022 5.289902 6.683886 13.756099 6.118599 31 C 4.887196 4.783445 5.352531 12.532928 5.380482 32 H 2.098875 2.150925 6.372579 9.604294 1.080689 33 H 3.231958 2.147882 6.119648 12.209822 3.147000 34 H 3.242311 4.981870 1.940958 8.135498 4.357369 35 H 5.105773 6.107512 3.316850 10.932731 6.143365 36 H 6.933429 8.957828 3.347537 7.717274 8.240987 37 H 6.868989 9.080749 4.065228 5.634825 8.084275 38 H 8.032335 10.272215 5.828226 3.489495 9.083011 39 H 6.610528 8.651895 4.887982 3.492863 7.467507 40 H 5.150246 7.212349 2.524481 5.647101 6.232699 41 H 4.138969 4.397019 4.943559 10.696429 4.476616 42 H 7.045699 6.041354 8.287071 14.896970 6.985803 43 H 6.668334 5.972367 7.441543 14.664030 6.893641 44 H 3.259727 3.972867 4.039706 10.880108 4.124345 45 H 2.514051 4.193959 2.734243 9.117655 3.749476 46 H 5.639108 6.896853 3.003333 9.653129 6.632605 47 H 6.652371 7.873248 3.486071 10.573514 7.727681 48 H 6.077855 6.861568 4.185737 11.333410 6.940918 11 12 13 14 15 11 C 0.000000 12 C 2.523799 0.000000 13 C 3.341579 1.553603 0.000000 14 C 4.761328 2.550048 1.564033 0.000000 15 C 5.836573 3.921441 2.559716 1.535477 0.000000 16 C 5.440340 2.967193 2.521450 1.506358 2.487620 17 C 7.216888 4.772981 4.810999 3.917127 4.685148 18 C 6.660101 4.353689 4.258101 3.669369 4.360618 19 C 10.316012 8.894053 8.894585 8.911619 9.277997 20 C 7.360495 5.317536 5.263900 4.932136 5.495823 21 C 8.329475 6.337066 6.494178 6.138175 6.787897 22 C 9.198798 7.409491 7.556983 7.334846 7.903024 23 C 9.200998 7.604499 7.592236 7.529741 7.943207 24 C 8.332447 6.780456 6.574071 6.590334 6.879296 25 C 7.369297 5.594452 5.325824 5.230703 5.568309 26 C 3.217602 2.512076 1.526221 2.538031 3.004592 27 C 3.594313 3.566205 2.532647 3.629440 3.683473 28 C 4.229649 4.701098 3.806253 4.779596 4.687584 29 C 4.541566 5.062638 4.350430 5.133932 5.129480 30 C 4.243725 4.382544 3.848959 4.427859 4.662684 31 C 3.587129 3.107760 2.563076 3.125034 3.627829 32 H 3.130618 4.458667 5.201483 6.632097 7.611683 33 H 1.080525 2.857284 3.530668 4.814858 5.834507 34 H 4.346102 2.647205 1.924677 2.497913 3.087385 35 H 4.881444 2.752511 2.166790 1.092304 2.155046 36 H 8.141613 5.731125 5.870027 4.953887 5.685143 37 H 8.568710 6.484796 6.781988 6.303471 7.067957 38 H 10.027150 8.261891 8.513439 8.264616 8.883949 39 H 8.584735 7.244443 6.919494 7.066021 7.216503 40 H 6.835243 5.128203 4.622252 4.608550 4.788978 41 H 3.891074 3.804663 2.724042 3.871319 3.833890 42 H 5.365204 6.107085 5.433259 6.185849 6.097877 43 H 4.904054 5.065646 4.698155 5.102200 5.376022 44 H 2.740746 1.090564 2.189774 2.811692 4.229950 45 H 3.310517 1.090415 2.180619 2.759265 4.195791 46 H 6.011899 4.217485 2.779048 2.168633 1.091930 47 H 6.795800 4.716799 3.511143 2.172374 1.092461 48 H 5.800216 4.242979 2.824044 2.173742 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431744 0.000000 18 C 2.226543 1.365955 0.000000 19 C 7.735749 6.614302 5.703156 0.000000 20 C 3.596455 2.537593 1.474764 4.228481 0.000000 21 C 4.717094 3.035193 2.503629 3.719969 1.400000 22 C 5.973015 4.411898 3.775576 2.453701 2.420793 23 C 6.316874 5.203198 4.267410 1.435756 2.792725 24 C 5.538004 4.938897 3.764611 2.454506 2.420653 25 C 4.155247 3.756300 2.486668 3.721094 1.399565 26 C 3.866596 6.243148 5.750808 10.267315 6.753504 27 C 4.883231 7.243218 6.559713 10.510905 7.371049 28 C 6.139044 8.536748 7.913723 11.847787 8.752760 29 C 6.585590 8.990662 8.553634 12.890639 9.543840 30 C 5.873342 8.211417 7.955668 12.701718 9.082116 31 C 4.526557 6.845377 6.597946 11.457376 7.748652 32 H 6.796882 7.995264 7.091456 8.860779 7.165911 33 H 5.699429 7.612944 7.191116 11.224658 8.043321 34 H 2.465357 4.208143 3.188263 7.078613 3.782512 35 H 2.119892 4.265960 4.328691 9.791882 5.699093 36 H 3.490293 1.079727 2.208206 6.610695 2.939262 37 H 4.822871 2.753909 2.728907 4.585222 2.160665 38 H 6.860224 5.078104 4.649188 2.674206 3.403876 39 H 6.179607 5.875421 4.633405 2.675630 3.403753 40 H 3.776978 4.022129 2.685683 4.594864 2.150321 41 H 4.905708 7.147566 6.289780 9.754754 6.914231 42 H 7.651000 10.058592 9.631655 13.909853 10.615974 43 H 6.516155 8.768612 8.653590 13.591688 9.855014 44 H 3.360033 5.098154 4.953593 9.792442 6.061656 45 H 2.574922 3.925626 3.505164 8.033275 4.421312 46 H 2.772036 4.808893 4.204799 8.592207 5.104894 47 H 2.698009 4.502214 4.416631 9.466077 5.610621 48 H 3.440252 5.717154 5.413448 10.251529 6.539562 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407758 1.399460 0.000000 24 C 2.788222 2.425586 1.398894 0.000000 25 C 2.413710 2.788633 2.408002 1.386176 0.000000 26 C 8.008944 9.046859 9.005035 7.912223 6.708840 27 C 8.685031 9.588985 9.348411 8.143335 7.066523 28 C 10.068252 10.972563 10.709658 9.484686 8.431970 29 C 10.821560 11.825534 11.689749 10.520447 9.386332 30 C 10.294515 11.398767 11.425376 10.350143 9.126792 31 C 8.937414 10.065860 10.152151 9.127212 7.871722 32 H 7.919908 8.351900 8.078719 7.333112 6.846587 33 H 9.042395 9.998556 10.057661 9.169795 8.123760 34 H 5.100185 5.985559 5.825367 4.716029 3.535751 35 H 6.793222 8.061638 8.386880 7.535435 6.162865 36 H 2.942307 4.261353 5.271704 5.279878 4.280015 37 H 1.084507 2.133699 3.385933 3.872478 3.401232 38 H 2.147358 1.083904 2.156637 3.407117 3.872507 39 H 3.872200 3.407250 2.156110 1.083987 2.147861 40 H 3.394855 3.872190 3.391296 2.142977 1.083573 41 H 8.247001 9.036058 8.663493 7.405715 6.430668 42 H 11.899715 12.892628 12.729023 11.540183 10.427863 43 H 11.020151 12.176561 12.286740 11.258053 10.002026 44 H 6.998718 8.151515 8.472984 7.720454 6.495846 45 H 5.339518 6.428608 6.726307 6.025528 4.851331 46 H 6.463778 7.450463 7.320711 6.160271 4.929028 47 H 6.816409 7.973065 8.115299 7.141841 5.826006 48 H 7.845084 8.947153 8.939535 7.825792 6.543638 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.405894 1.385431 0.000000 29 C 2.824644 2.428641 1.385082 0.000000 30 C 2.442795 2.786062 2.381293 1.390392 0.000000 31 C 1.394798 2.379030 2.720965 2.393795 1.384210 32 H 5.574426 5.511226 6.296630 7.067032 7.117473 33 H 3.037206 3.513646 3.888664 3.882897 3.446305 34 H 3.197243 3.608352 4.992938 5.876648 5.635552 35 H 2.756830 4.038610 4.997257 5.053562 4.097509 36 H 7.296598 8.318262 9.606662 10.029991 9.206137 37 H 8.305441 9.122038 10.490567 11.129242 10.477923 38 H 10.017959 10.604787 11.989122 12.811840 12.339361 39 H 8.140843 8.187869 9.476639 10.605419 10.576533 40 H 5.904495 6.147562 7.491505 8.495011 8.326528 41 H 2.145590 1.081630 2.146353 3.402944 3.867587 42 H 3.907611 3.404261 2.147051 1.083164 2.162606 43 H 3.409822 3.868991 3.377982 2.162605 1.083432 44 H 2.747702 3.986253 4.920865 4.979279 4.051868 45 H 3.461137 4.469722 5.690331 6.120149 5.428719 46 H 3.332351 3.679011 4.773099 5.479287 5.251528 47 H 4.011545 4.744165 5.669393 5.993652 5.429978 48 H 2.669572 3.206056 3.958808 4.274821 3.880797 31 32 33 34 35 31 C 0.000000 32 H 6.419414 0.000000 33 H 2.988488 4.161542 0.000000 34 H 4.435704 4.992885 4.912404 0.000000 35 H 2.821855 7.126024 4.729996 3.499245 0.000000 36 H 7.842609 8.806829 8.543747 5.247794 5.211164 37 H 9.099030 8.376422 9.216657 5.630156 6.805266 38 H 10.992013 9.096602 10.831910 7.006029 8.928797 39 H 9.429626 7.383451 9.447026 5.001454 8.073540 40 H 7.129171 6.497418 7.548190 2.760993 5.623723 41 H 3.366815 5.165620 4.088688 3.167180 4.521371 42 H 3.386802 7.828318 4.645043 6.929811 6.061175 43 H 2.135335 7.911332 3.972733 6.557256 4.569992 44 H 2.816155 5.159388 2.707753 3.629691 2.568544 45 H 4.111734 4.597318 3.801665 2.534765 3.068150 46 H 4.260643 7.379358 6.166187 2.657972 3.061184 47 H 4.436015 8.580378 6.760011 3.902131 2.514647 48 H 3.080695 7.836291 5.637074 3.751642 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.336812 0.000000 38 H 4.727194 2.458529 0.000000 39 H 6.290383 4.956415 4.301633 0.000000 40 H 4.745898 4.297048 4.956072 2.473175 0.000000 41 H 8.223291 8.795619 10.074155 7.347704 5.467019 42 H 11.093996 12.212343 13.883372 11.584577 9.516919 43 H 9.714066 11.119647 13.085260 11.537019 9.243504 44 H 5.988532 7.000767 8.947922 8.245470 6.077249 45 H 4.831464 5.443032 7.240768 6.601106 4.560120 46 H 5.819954 6.901573 8.477923 6.381324 4.040792 47 H 5.394355 7.007816 8.907709 7.552580 5.154363 48 H 6.715031 8.126555 9.938049 8.087228 5.700802 41 42 43 44 45 41 H 0.000000 42 H 4.287556 0.000000 43 H 4.950594 2.519669 0.000000 44 H 4.468564 5.976017 4.531999 0.000000 45 H 4.538868 7.175202 6.084297 1.772639 0.000000 46 H 3.518213 6.439778 6.086319 4.761941 4.406845 47 H 4.912605 6.913828 6.010995 4.912768 4.850445 48 H 3.563259 5.176642 4.579748 4.426490 4.754055 46 47 48 46 H 0.000000 47 H 1.776291 0.000000 48 H 1.774109 1.771563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322682 0.0729774 0.0655151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5508222770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5083691050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000088 -0.000025 0.000020 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1284 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2954 904. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002283 0.000002254 -0.000000440 2 9 0.000001915 0.000001544 0.000001022 3 9 -0.000000416 -0.000000234 -0.000000579 4 8 0.000000300 -0.000001525 -0.000000759 5 7 0.000001399 0.000003980 -0.000000509 6 7 0.000003123 -0.000000536 0.000000226 7 7 0.000001170 0.000000821 0.000000855 8 7 -0.000000685 -0.000001067 0.000000611 9 7 0.000000400 -0.000002799 -0.000001673 10 6 0.000000935 -0.000004522 0.000000877 11 6 -0.000002727 -0.000002966 -0.000001771 12 6 0.000002443 0.000001806 -0.000000562 13 6 -0.000000260 0.000001719 0.000000311 14 6 0.000003559 -0.000000389 -0.000001108 15 6 -0.000000506 -0.000001143 0.000000339 16 6 -0.000001797 -0.000001045 0.000002059 17 6 -0.000000095 0.000000879 -0.000000042 18 6 0.000002799 0.000001003 -0.000000679 19 6 -0.000000309 -0.000002615 -0.000002111 20 6 0.000001187 -0.000000486 -0.000001175 21 6 -0.000000054 -0.000000359 0.000000451 22 6 0.000000711 0.000000103 -0.000002108 23 6 0.000000829 -0.000002668 -0.000001502 24 6 -0.000002025 -0.000000501 0.000000015 25 6 -0.000000363 -0.000001234 -0.000000373 26 6 -0.000002627 0.000000671 -0.000000607 27 6 0.000000139 0.000000715 0.000000472 28 6 -0.000001577 0.000001096 -0.000001553 29 6 -0.000000702 0.000001554 0.000001544 30 6 0.000000044 0.000000803 0.000002136 31 6 -0.000000026 0.000001859 -0.000000443 32 1 0.000002641 -0.000001339 0.000001135 33 1 0.000001669 0.000000382 0.000000279 34 1 -0.000000918 -0.000000102 -0.000000016 35 1 -0.000001253 0.000001916 0.000000911 36 1 -0.000000024 0.000000206 0.000000970 37 1 0.000000068 -0.000000718 -0.000000331 38 1 -0.000000260 -0.000002171 0.000000090 39 1 -0.000000583 -0.000001700 -0.000001459 40 1 -0.000001390 -0.000001325 -0.000000352 41 1 0.000000043 -0.000000386 0.000000169 42 1 -0.000000154 0.000001220 0.000000324 43 1 0.000000133 0.000001167 0.000001194 44 1 0.000001103 0.000001154 0.000001299 45 1 -0.000000012 0.000000088 0.000002379 46 1 -0.000002615 0.000002246 -0.000000312 47 1 -0.000001778 0.000001038 0.000000376 48 1 -0.000001170 0.000001609 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004522 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 0.000003134 RMS 0.000000814 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 3.80D-10 DEPred=-2.79D-11 R=-1.36D+01 Trust test=-1.36D+01 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00004 0.00203 0.00281 0.00370 Eigenvalues --- 0.00525 0.00545 0.00740 0.00876 0.01073 Eigenvalues --- 0.01128 0.01353 0.01385 0.01534 0.01674 Eigenvalues --- 0.01740 0.01816 0.01870 0.01987 0.02028 Eigenvalues --- 0.02066 0.02135 0.02157 0.02193 0.02257 Eigenvalues --- 0.02288 0.02374 0.02424 0.02559 0.02736 Eigenvalues --- 0.02809 0.03224 0.03365 0.04016 0.04209 Eigenvalues --- 0.04402 0.04568 0.04825 0.04910 0.05087 Eigenvalues --- 0.05342 0.05456 0.05591 0.05762 0.06475 Eigenvalues --- 0.06563 0.07102 0.07727 0.08375 0.09450 Eigenvalues --- 0.10046 0.11233 0.11584 0.12557 0.12964 Eigenvalues --- 0.13601 0.13905 0.14228 0.14729 0.15146 Eigenvalues --- 0.15343 0.15495 0.15581 0.15668 0.16079 Eigenvalues --- 0.16431 0.17146 0.17458 0.18146 0.18801 Eigenvalues --- 0.19580 0.20128 0.20634 0.20805 0.21293 Eigenvalues --- 0.21635 0.21901 0.22070 0.22298 0.22577 Eigenvalues --- 0.23020 0.23243 0.23853 0.24468 0.25076 Eigenvalues --- 0.25991 0.27068 0.28228 0.28683 0.29262 Eigenvalues --- 0.29864 0.30235 0.31298 0.32387 0.32479 Eigenvalues --- 0.32794 0.33647 0.33900 0.34158 0.34528 Eigenvalues --- 0.34655 0.34732 0.35279 0.35307 0.35424 Eigenvalues --- 0.35598 0.35693 0.35839 0.35919 0.36220 Eigenvalues --- 0.36539 0.36991 0.37286 0.38011 0.38375 Eigenvalues --- 0.39595 0.40430 0.41913 0.42538 0.43219 Eigenvalues --- 0.44077 0.44651 0.45241 0.46237 0.46449 Eigenvalues --- 0.47118 0.47618 0.48523 0.48880 0.49057 Eigenvalues --- 0.49508 0.50002 0.51717 0.54062 0.56981 Eigenvalues --- 0.57664 0.62189 1.21993 Eigenvalue 1 is 5.72D-10 Eigenvector: D73 D81 D77 D75 D13 1 -0.25931 -0.21964 0.20245 -0.20145 0.19486 D23 D51 D78 D21 D53 1 -0.18155 0.16964 0.16662 0.15859 0.15449 Eigenvalue 2 is 3.98D-05 Eigenvector: D15 D5 D14 D108 D21 1 0.23869 0.19330 0.19246 0.18744 -0.18485 D23 D16 D7 D122 D71 1 0.17027 0.15721 0.14664 -0.14493 -0.14117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-3.26391020D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02871 0.53765 0.31377 0.13021 -0.01034 Iteration 1 RMS(Cart)= 0.00007089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24742 0.00000 0.00001 -0.00001 0.00000 3.24742 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 -0.00001 -0.00001 2.65188 R6 1.83956 0.00000 0.00000 0.00000 0.00001 1.83957 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 -0.00001 2.49427 R11 2.56900 0.00000 0.00001 0.00000 0.00000 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 0.00001 0.00001 2.46134 R14 2.60701 0.00000 -0.00001 0.00001 0.00000 2.60701 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R18 2.93588 0.00000 0.00001 -0.00001 0.00000 2.93589 R19 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 R20 2.06059 0.00000 0.00001 0.00000 0.00000 2.06059 R21 2.95559 0.00000 0.00000 0.00000 0.00001 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90163 0.00000 0.00000 0.00001 0.00001 2.90164 R24 2.84660 0.00000 0.00000 0.00000 0.00001 2.84661 R25 2.06415 0.00000 0.00000 0.00000 0.00001 2.06416 R26 2.06345 0.00000 -0.00001 0.00000 -0.00001 2.06344 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64353 0.00000 0.00000 0.00000 -0.00001 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R44 2.63579 0.00000 0.00000 0.00001 0.00000 2.63579 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61743 0.00000 0.00000 0.00000 0.00000 2.61742 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61578 0.00000 0.00000 0.00000 -0.00001 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56291 0.00000 0.00000 0.00000 0.00000 1.56290 A2 1.86317 0.00000 0.00000 -0.00001 -0.00002 1.86316 A3 1.91280 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.11053 0.00000 0.00000 0.00000 -0.00001 2.11052 A5 2.25784 0.00000 0.00000 0.00000 0.00000 2.25784 A6 1.78761 0.00000 0.00000 0.00000 0.00000 1.78761 A7 1.78547 0.00000 0.00000 0.00001 0.00001 1.78548 A8 1.95825 0.00000 0.00000 0.00000 0.00000 1.95825 A9 2.00981 0.00000 0.00000 -0.00001 -0.00001 2.00980 A10 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A11 2.15088 0.00000 0.00000 0.00001 0.00001 2.15089 A12 1.92906 0.00000 0.00000 -0.00001 -0.00001 1.92904 A13 2.14424 0.00000 0.00001 0.00000 0.00001 2.14425 A14 2.20987 0.00000 0.00000 0.00001 0.00000 2.20987 A15 1.95466 0.00000 0.00000 0.00000 0.00000 1.95466 A16 1.90276 0.00000 0.00000 -0.00001 -0.00002 1.90274 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85841 A18 1.93028 0.00000 0.00000 0.00000 0.00001 1.93029 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89779 0.00000 -0.00001 0.00001 0.00000 1.89779 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A22 1.92935 0.00000 -0.00001 0.00001 0.00000 1.92935 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91564 0.00000 0.00000 0.00000 0.00001 1.91565 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92727 A27 1.94334 0.00000 0.00001 0.00001 0.00001 1.94336 A28 1.92683 0.00000 0.00000 -0.00001 -0.00001 1.92682 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91510 0.00000 -0.00001 0.00000 0.00000 1.91510 A31 1.90282 0.00000 0.00000 0.00000 0.00000 1.90283 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92179 0.00000 -0.00001 0.00000 -0.00001 1.92179 A34 1.92641 0.00000 0.00000 -0.00001 -0.00001 1.92640 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A37 1.89596 0.00000 0.00000 0.00000 0.00000 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00001 1.89130 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14460 0.00000 0.00001 0.00001 0.00002 2.14462 A41 2.15395 0.00000 -0.00002 0.00000 -0.00002 2.15393 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A44 2.24634 0.00000 0.00000 0.00000 0.00000 2.24634 A45 1.99294 0.00000 0.00000 0.00000 -0.00001 1.99293 A46 2.08170 0.00000 -0.00001 0.00000 0.00000 2.08169 A47 2.20850 0.00000 0.00001 0.00000 0.00001 2.20851 A48 2.11367 0.00000 0.00001 0.00000 0.00000 2.11368 A49 2.09042 0.00000 -0.00001 0.00000 0.00000 2.09042 A50 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A51 2.10650 0.00000 0.00000 0.00000 0.00000 2.10650 A52 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A53 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A55 2.10001 0.00000 0.00000 0.00000 -0.00001 2.10000 A56 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A57 2.09195 0.00000 0.00001 0.00000 0.00001 2.09196 A58 2.09377 0.00000 -0.00001 0.00000 -0.00001 2.09376 A59 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A60 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A61 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A64 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A65 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A66 2.09867 0.00000 0.00000 0.00000 -0.00001 2.09866 A67 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A68 2.04409 0.00000 0.00000 0.00000 0.00000 2.04410 A69 2.09317 0.00000 0.00000 0.00000 0.00000 2.09316 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 0.00000 0.00001 2.10172 A72 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13752 0.00000 0.00000 0.00000 0.00000 2.13751 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A79 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08421 0.00000 0.00000 0.00000 0.00000 2.08421 A82 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 A83 2.14758 0.00000 0.00000 0.00000 0.00000 2.14758 A84 3.14080 0.00000 0.00001 0.00000 0.00001 3.14081 A85 3.14274 0.00000 -0.00001 0.00002 0.00001 3.14275 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 3.12821 0.00000 0.00002 -0.00001 0.00001 3.12822 D3 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D4 -3.11212 0.00000 0.00001 0.00001 0.00002 -3.11209 D5 1.24436 0.00000 0.00004 0.00003 0.00007 1.24443 D6 -0.87056 0.00000 0.00004 0.00001 0.00005 -0.87051 D7 -2.97059 0.00000 0.00004 0.00002 0.00006 -2.97052 D8 0.00566 0.00000 0.00001 0.00001 0.00002 0.00568 D9 3.08520 0.00000 0.00001 -0.00001 0.00000 3.08520 D10 -0.00699 0.00000 -0.00002 -0.00001 -0.00002 -0.00701 D11 3.14066 0.00000 -0.00001 0.00000 -0.00001 3.14064 D12 -3.07972 0.00000 -0.00001 0.00001 0.00000 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0.00000 0.00001 0.00001 0.00002 -3.13941 D50 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 D51 -1.06664 0.00000 0.00001 0.00001 0.00002 -1.06662 D52 -2.13258 0.00000 0.00001 0.00000 0.00001 -2.13257 D53 1.04240 0.00000 0.00002 0.00001 0.00003 1.04242 D54 1.00488 0.00000 -0.00002 -0.00002 -0.00005 1.00484 D55 3.10200 0.00000 -0.00002 -0.00003 -0.00005 3.10195 D56 -1.08957 0.00000 -0.00002 -0.00003 -0.00005 -1.08962 D57 -1.13361 0.00000 -0.00003 -0.00002 -0.00004 -1.13366 D58 0.96351 0.00000 -0.00003 -0.00002 -0.00005 0.96346 D59 3.05512 0.00000 -0.00002 -0.00002 -0.00005 3.05507 D60 3.08275 0.00000 -0.00002 -0.00002 -0.00004 3.08271 D61 -1.10332 0.00000 -0.00002 -0.00003 -0.00005 -1.10336 D62 0.98830 0.00000 -0.00002 -0.00003 -0.00004 0.98825 D63 2.36786 0.00000 -0.00006 0.00001 -0.00006 2.36781 D64 -0.78832 0.00000 -0.00005 0.00000 -0.00005 -0.78837 D65 -1.76706 0.00000 -0.00006 0.00001 -0.00004 -1.76711 D66 1.35994 0.00000 -0.00004 0.00000 -0.00004 1.35990 D67 0.30788 0.00000 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D86 3.13899 0.00000 0.00002 0.00001 0.00004 3.13903 D87 -3.11525 0.00000 -0.00001 -0.00001 -0.00003 -3.11527 D88 0.01647 0.00000 0.00001 0.00000 0.00001 0.01648 D89 3.13891 0.00000 0.00000 -0.00001 -0.00001 3.13890 D90 0.00109 0.00000 0.00000 0.00000 -0.00001 0.00109 D91 0.00716 0.00000 -0.00002 -0.00002 -0.00004 0.00712 D92 -3.13065 0.00000 -0.00002 -0.00002 -0.00004 -3.13070 D93 3.14070 0.00000 -0.00001 0.00002 0.00001 3.14071 D94 0.00184 0.00000 0.00000 0.00002 0.00002 0.00186 D95 -0.00468 0.00000 -0.00001 0.00001 0.00001 -0.00467 D96 3.13965 0.00000 0.00000 0.00002 0.00002 3.13967 D97 -0.00007 0.00000 0.00001 -0.00002 0.00000 -0.00007 D98 -3.13578 0.00000 0.00002 -0.00001 0.00001 -3.13577 D99 3.13878 0.00000 0.00001 -0.00002 -0.00001 3.13877 D100 0.00307 0.00000 0.00002 -0.00002 0.00000 0.00307 D101 -3.10865 0.00000 0.00000 0.00000 -0.00001 -3.10866 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00135 0.00000 -0.00001 -0.00001 -0.00003 0.00132 D104 3.13607 0.00000 -0.00001 -0.00001 -0.00002 3.13605 D105 -0.02359 0.00000 0.00000 0.00000 0.00001 -0.02359 D106 3.10729 0.00000 0.00000 0.00002 0.00002 3.10731 D107 -3.13279 0.00000 0.00001 0.00001 0.00003 -3.13276 D108 -0.00190 0.00000 0.00001 0.00003 0.00004 -0.00186 D109 3.13980 0.00000 0.00001 0.00001 0.00002 3.13982 D110 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00009 D111 0.00513 0.00000 0.00001 0.00001 0.00001 0.00514 D112 -3.13459 0.00000 0.00001 -0.00001 0.00000 -3.13459 D113 -3.14076 0.00000 -0.00001 0.00000 -0.00001 -3.14077 D114 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D115 -0.00105 0.00000 -0.00001 0.00002 0.00001 -0.00104 D116 3.13959 0.00000 0.00000 0.00001 0.00000 3.13959 D117 0.00053 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14121 0.00000 0.00001 -0.00001 0.00000 3.14121 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00058 0.00000 0.00001 -0.00001 0.00000 0.00058 D121 3.13204 0.00000 -0.00001 -0.00001 -0.00002 3.13202 D122 0.00096 0.00000 0.00000 -0.00002 -0.00003 0.00094 D123 -0.00866 0.00000 -0.00001 0.00001 -0.00001 -0.00867 D124 -3.13973 0.00000 -0.00001 -0.00001 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.326768D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991753 7.925952 6.672885 2 9 0 -2.016716 10.808414 2.836439 3 9 0 2.401829 9.484254 -0.008823 4 8 0 1.073553 8.395184 4.459981 5 7 0 1.118803 11.162732 5.088440 6 7 0 2.141155 10.899688 5.933369 7 7 0 2.716618 12.529627 4.474678 8 7 0 -0.509352 7.358221 6.484856 9 7 0 3.786649 4.284830 11.984583 10 6 0 3.070479 11.743880 5.526111 11 6 0 1.482698 12.129613 4.227280 12 6 0 -0.105865 10.394596 5.141455 13 6 0 -0.065414 9.168564 4.188095 14 6 0 -1.363904 8.315544 4.368351 15 6 0 -1.368317 7.099394 3.430981 16 6 0 -1.496640 7.856818 5.797014 17 6 0 -2.208037 7.236935 8.038225 18 6 0 -0.889377 7.009077 7.764267 19 6 0 2.996908 4.748047 11.272904 20 6 0 0.111155 6.432793 8.681741 21 6 0 -0.107164 6.404024 10.064316 22 6 0 0.833358 5.849597 10.917482 23 6 0 2.017873 5.320604 10.392525 24 6 0 2.251814 5.352547 9.013705 25 6 0 1.302054 5.905788 8.169097 26 6 0 0.056823 9.654389 2.746434 27 6 0 1.182318 9.332444 1.990235 28 6 0 1.304648 9.809494 0.695289 29 6 0 0.340820 10.608757 0.103119 30 6 0 -0.787656 10.936445 0.846324 31 6 0 -0.908120 10.458287 2.139723 32 1 0 4.036000 11.799248 6.008396 33 1 0 0.825698 12.505584 3.456222 34 1 0 0.919304 7.960258 5.317106 35 1 0 -2.220481 8.950656 4.131622 36 1 0 -2.756233 7.023406 8.943598 37 1 0 -1.010080 6.833066 10.484822 38 1 0 0.659192 5.832656 11.987169 39 1 0 3.171031 4.943650 8.610131 40 1 0 1.477398 5.927392 7.100023 41 1 0 1.958709 8.715611 2.422275 42 1 0 0.471836 10.964763 -0.911446 43 1 0 -1.573596 11.558396 0.434866 44 1 0 -0.944838 11.045788 4.893637 45 1 0 -0.215950 10.058788 6.173018 46 1 0 -0.485716 6.482545 3.612137 47 1 0 -2.261918 6.493579 3.598139 48 1 0 -1.360959 7.421083 2.387163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896692 0.000000 3 F 8.727213 5.419636 0.000000 4 O 4.652294 4.243740 4.787546 0.000000 5 N 5.466615 3.876665 5.517746 2.838367 0.000000 6 N 5.978021 5.185287 6.114004 3.095672 1.352146 7 N 7.655811 5.296306 5.429103 4.448988 2.190461 8 N 2.553426 5.242797 7.427170 2.771462 4.367513 9 N 9.349794 12.646135 13.145095 8.993083 10.098501 10 C 7.255503 5.830008 6.015687 4.042043 2.082865 11 C 6.608515 3.990728 5.078119 3.763975 1.344945 12 C 4.094854 3.022531 5.800225 2.419314 1.446601 13 C 4.035062 2.885075 4.878634 1.403312 2.487910 14 C 2.848254 2.997886 5.891204 2.440478 3.845626 15 C 3.718693 3.811919 5.633277 2.949686 5.044170 16 C 1.734155 4.212766 7.180136 2.946759 4.274539 17 C 1.718461 6.312736 9.542342 4.991413 5.931355 18 C 2.540032 6.323712 8.796560 4.085669 5.333450 19 C 8.192882 11.534227 12.250026 7.963468 9.106209 20 C 3.986610 7.605356 9.491285 4.753993 6.024906 21 C 4.705201 8.676822 10.828250 6.063612 6.993400 22 C 6.079418 9.900305 11.621316 6.945288 7.892314 23 C 6.761650 10.172925 11.210328 6.748323 7.941795 24 C 6.292603 9.281457 9.924692 5.601994 7.102793 25 C 4.975589 7.967886 8.994070 4.472902 6.095858 26 C 5.262920 2.374751 3.622076 2.357028 2.981257 27 C 6.428709 3.623310 2.346590 2.643848 3.599008 28 C 7.598582 4.076006 1.343637 4.028223 4.600605 29 C 7.839981 3.615091 2.350488 4.941563 5.075980 30 C 6.918810 2.342550 3.607347 4.793811 4.656323 31 C 5.594980 1.355356 4.064572 3.683343 3.646861 32 H 8.051912 6.904957 6.651063 4.770884 3.124341 33 H 6.774429 3.368061 4.859954 4.238437 2.133846 34 H 4.139526 4.783922 5.734628 0.973456 3.216819 35 H 2.846559 2.273825 6.228464 3.356640 4.118203 36 H 2.454831 7.222918 10.621074 6.054078 6.856542 37 H 4.433091 8.678391 11.348414 6.563570 7.238722 38 H 6.778857 10.754279 12.659968 7.962212 8.730030 39 H 7.115262 9.728499 9.772160 5.791049 7.435787 40 H 4.914265 7.362836 8.002595 3.636332 5.619950 41 H 6.572543 4.511692 2.587934 2.244643 3.715142 42 H 8.874283 4.501553 2.594515 5.984732 6.037912 43 H 7.356541 2.554679 4.505877 5.763233 5.390855 44 H 4.133880 2.331809 6.137807 3.359711 2.076111 45 H 3.536091 3.864900 6.737805 2.713833 2.043666 46 H 4.210917 4.653903 5.519015 2.609282 5.163149 47 H 3.469641 4.388406 6.610965 3.935002 5.954096 48 H 4.613219 3.479349 4.914875 3.342499 5.238898 6 7 8 9 10 6 N 0.000000 7 N 2.261778 0.000000 8 N 4.457725 6.418032 0.000000 9 N 9.114889 11.203585 7.625507 0.000000 10 C 1.319910 1.359459 5.741810 9.892532 0.000000 11 C 2.203865 1.320521 5.641905 11.270518 2.087295 12 C 2.435435 3.601300 3.344712 9.965406 3.472418 13 C 3.303289 4.372479 2.957961 9.973689 4.272746 14 C 4.627366 5.866895 2.475140 10.039016 5.723429 15 C 5.746354 6.874840 3.182918 10.375912 6.757495 16 C 4.744597 6.429250 1.302483 8.885846 6.003433 17 C 6.063138 8.060005 2.305037 7.760472 7.381463 18 C 5.260529 7.368926 1.379570 6.862784 6.565680 19 C 8.190582 10.336703 6.483230 1.159633 9.053878 20 C 5.623842 7.852337 2.463280 5.388114 6.850054 21 C 6.506202 8.760183 3.726229 4.831169 7.694594 22 C 7.214925 9.469910 4.871036 3.508437 8.295430 23 C 7.143210 9.353030 5.080219 2.595389 8.127019 24 C 6.345982 8.504663 4.247569 3.510250 7.326845 25 C 5.535487 7.715243 2.868348 4.833079 6.648009 26 C 4.006466 4.281160 4.423657 11.317560 4.601598 27 C 4.350165 4.329955 5.192391 11.495562 4.677884 28 C 5.415326 4.865857 6.543579 12.811339 5.495166 29 C 6.108819 5.333356 7.212166 13.893703 6.176438 30 C 5.870035 5.289907 6.683875 13.756056 6.118624 31 C 4.887194 4.783429 5.352533 12.532905 5.380485 32 H 2.098875 2.150933 6.372595 9.604347 1.080692 33 H 3.231963 2.147885 6.119667 12.209872 3.147011 34 H 3.242368 4.981883 1.940914 8.135459 4.357411 35 H 5.105770 6.107509 3.316854 10.932728 6.143367 36 H 6.933358 8.957780 3.347534 7.717299 8.240914 37 H 6.869019 9.080800 4.065249 5.634838 8.084298 38 H 8.032405 10.272291 5.828233 3.489521 9.083070 39 H 6.610605 8.651908 4.887962 3.492844 7.467558 40 H 5.150280 7.212323 2.524456 5.647086 6.232707 41 H 4.138993 4.396988 4.943521 10.696305 4.476633 42 H 7.045733 6.041371 8.287048 14.896881 6.985850 43 H 6.668344 5.972379 7.441537 14.664003 6.893665 44 H 3.259714 3.972853 4.039774 10.880214 4.124333 45 H 2.514058 4.193967 2.734298 9.117767 3.749485 46 H 5.639125 6.896820 3.003312 9.653026 6.632607 47 H 6.652379 7.873247 3.486005 10.573372 7.727690 48 H 6.077917 6.861601 4.185723 11.333333 6.940980 11 12 13 14 15 11 C 0.000000 12 C 2.523793 0.000000 13 C 3.341556 1.553604 0.000000 14 C 4.761320 2.550060 1.564037 0.000000 15 C 5.836565 3.921462 2.559735 1.535482 0.000000 16 C 5.440340 2.967209 2.521449 1.506362 2.487624 17 C 7.216864 4.772968 4.810979 3.917133 4.685162 18 C 6.660098 4.353708 4.258087 3.669370 4.360609 19 C 10.316064 8.894121 8.894566 8.911597 9.277919 20 C 7.360510 5.317575 5.263884 4.932127 5.495787 21 C 8.329527 6.337131 6.494182 6.138185 6.787870 22 C 9.198862 7.409565 7.556982 7.334846 7.902978 23 C 9.201047 7.604564 7.592222 7.529724 7.943140 24 C 8.332468 6.780504 6.574043 6.590301 6.879217 25 C 7.369298 5.594484 5.325791 5.230671 5.568242 26 C 3.217571 2.512071 1.526222 2.538028 3.004601 27 C 3.594267 3.566198 2.532643 3.629431 3.683477 28 C 4.229612 4.701093 3.806252 4.779586 4.687579 29 C 4.541541 5.062630 4.350427 5.133918 5.129468 30 C 4.243704 4.382532 3.848957 4.427851 4.662680 31 C 3.587093 3.107743 2.563078 3.125040 3.627850 32 H 3.130634 4.458664 5.201499 6.632111 7.611724 33 H 1.080525 2.857287 3.530640 4.814849 5.834487 34 H 4.346108 2.647230 1.924666 2.497879 3.087355 35 H 4.881440 2.752512 2.166792 1.092307 2.155053 36 H 8.141594 5.731114 5.870010 4.953896 5.685158 37 H 8.568792 6.484881 6.782014 6.303503 7.067952 38 H 10.027249 8.261986 8.513454 8.264625 8.883905 39 H 8.584749 7.244486 6.919456 7.065974 7.216405 40 H 6.835220 5.128218 4.622206 4.608502 4.788899 41 H 3.891021 3.804654 2.724034 3.871308 3.833895 42 H 5.365186 6.107080 5.433257 6.185836 6.097862 43 H 4.904042 5.065634 4.698153 5.102193 5.376016 44 H 2.740737 1.090569 2.189782 2.811721 4.229980 45 H 3.310532 1.090417 2.180614 2.759260 4.195799 46 H 6.011858 4.217493 2.779044 2.168631 1.091927 47 H 6.795797 4.716813 3.511157 2.172375 1.092463 48 H 5.800230 4.243013 2.824090 2.173747 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.226548 1.365956 0.000000 19 C 7.735748 6.614315 5.703157 0.000000 20 C 3.596456 2.537599 1.474763 4.228483 0.000000 21 C 4.717109 3.035202 2.503631 3.719975 1.400002 22 C 5.973024 4.411905 3.775576 2.453709 2.420792 23 C 6.316874 5.203207 4.267409 1.435757 2.792727 24 C 5.537994 4.938901 3.764607 2.454499 2.420651 25 C 4.155235 3.756303 2.486665 3.721090 1.399564 26 C 3.866594 6.243134 5.750793 10.267277 6.753481 27 C 4.883222 7.243193 6.559680 10.510822 7.370999 28 C 6.139035 8.536728 7.913693 11.847697 8.752711 29 C 6.585580 8.990649 8.553612 12.890571 9.543803 30 C 5.873338 8.211413 7.955659 12.701683 9.082098 31 C 4.526563 6.845380 6.597947 11.457359 7.748647 32 H 6.796877 7.995180 7.091414 8.860823 7.165893 33 H 5.699437 7.612947 7.191128 11.224707 8.043346 34 H 2.465318 4.208081 3.188208 7.078578 3.782463 35 H 2.119896 4.265975 4.328704 9.791883 5.699100 36 H 3.490292 1.079729 2.208207 6.610716 2.939270 37 H 4.822899 2.753915 2.728914 4.585229 2.160668 38 H 6.860238 5.078106 4.649186 2.674223 3.403875 39 H 6.179589 5.875424 4.633399 2.675619 3.403751 40 H 3.776959 4.022133 2.685682 4.594856 2.150321 41 H 4.905693 7.147528 6.289732 9.754643 6.914162 42 H 7.650990 10.058580 9.631633 13.909778 10.615935 43 H 6.516152 8.768615 8.653588 13.591668 9.855006 44 H 3.360075 5.098183 4.953649 9.792546 6.061731 45 H 2.574920 3.925590 3.505184 8.033384 4.421371 46 H 2.772054 4.808924 4.204803 8.592118 5.104862 47 H 2.697986 4.502204 4.416586 9.465947 5.610542 48 H 3.440256 5.717163 5.413445 10.251464 6.539537 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407760 1.399461 0.000000 24 C 2.788220 2.425582 1.398890 0.000000 25 C 2.413709 2.788630 2.408001 1.386175 0.000000 26 C 8.008943 9.046849 9.005005 7.912175 6.708792 27 C 8.684998 9.588939 9.348342 8.143251 7.066445 28 C 10.068223 10.972517 10.709585 9.484595 8.431888 29 C 10.821549 11.825508 11.689694 10.520370 9.386261 30 C 10.294527 11.398769 11.425350 10.350092 9.126741 31 C 8.937436 10.065874 10.152141 9.127179 7.871688 32 H 7.919895 8.351910 8.078753 7.333155 6.846602 33 H 9.042465 9.998631 10.057710 9.169807 8.123756 34 H 5.100148 5.985524 5.825333 4.715992 3.535703 35 H 6.793254 8.061662 8.386885 7.535420 6.162847 36 H 2.942314 4.261363 5.271719 5.279889 4.280025 37 H 1.084508 2.133698 3.385935 3.872477 3.401233 38 H 2.147354 1.083905 2.156641 3.407116 3.872505 39 H 3.872198 3.407247 2.156107 1.083987 2.147859 40 H 3.394857 3.872187 3.391294 2.142976 1.083574 41 H 8.246943 9.035984 8.663398 7.405610 6.430573 42 H 11.899703 12.892601 12.728964 11.540100 10.427787 43 H 11.020176 12.176578 12.286728 11.258011 10.001984 44 H 6.998828 8.151632 8.473085 7.720527 6.495904 45 H 5.339600 6.428707 6.726410 6.025617 4.851399 46 H 6.463752 7.450413 7.320637 6.160187 4.928961 47 H 6.816336 7.972969 8.115181 7.141715 5.825895 48 H 7.845068 8.947119 8.939482 7.825729 6.543586 26 27 28 29 30 26 C 0.000000 27 C 1.393637 0.000000 28 C 2.405892 1.385433 0.000000 29 C 2.824639 2.428642 1.385081 0.000000 30 C 2.442792 2.786064 2.381295 1.390393 0.000000 31 C 1.394800 2.379034 2.720967 2.393793 1.384206 32 H 5.574466 5.511283 6.296706 7.067102 7.117519 33 H 3.037150 3.513562 3.888579 3.882829 3.446255 34 H 3.197234 3.608343 4.992930 5.876636 5.635538 35 H 2.756828 4.038607 4.997251 5.053553 4.097503 36 H 7.296588 8.318239 9.606645 10.029982 9.206140 37 H 8.305468 9.122035 10.490570 11.129265 10.477970 38 H 10.017968 10.604757 11.989096 12.811837 12.339387 39 H 8.140780 8.187766 9.476526 10.605318 10.576460 40 H 5.904428 6.147470 7.491407 8.494919 8.326454 41 H 2.145589 1.081630 2.146359 3.402947 3.867589 42 H 3.907608 3.404262 2.147049 1.083165 2.162609 43 H 3.409818 3.868992 3.377983 2.162605 1.083431 44 H 2.747690 3.986237 4.920847 4.979254 4.051839 45 H 3.461130 4.469721 5.690332 6.120142 5.428702 46 H 3.332324 3.678971 4.773049 5.479233 5.251487 47 H 4.011568 4.744183 5.669411 5.993672 5.430009 48 H 2.669613 3.206105 3.958839 4.274830 3.880803 31 32 33 34 35 31 C 0.000000 32 H 6.419434 0.000000 33 H 2.988431 4.161555 0.000000 34 H 4.435695 4.992947 4.912397 0.000000 35 H 2.821862 7.126031 4.729998 3.499216 0.000000 36 H 7.842617 8.806731 8.543758 5.247734 5.211184 37 H 9.099083 8.376412 9.216766 5.630131 6.805323 38 H 10.992049 9.096636 10.832025 7.006004 8.928833 39 H 9.429574 7.383524 9.447022 5.001421 8.073509 40 H 7.129115 6.497445 7.548153 2.760943 5.623686 41 H 3.366818 5.165678 4.088601 3.167170 4.521365 42 H 3.386802 7.828399 4.644983 6.929800 6.061166 43 H 2.135330 7.911373 3.972703 6.557242 4.569986 44 H 2.816123 5.159373 2.707759 3.629717 2.568562 45 H 4.111711 4.597323 3.801687 2.534801 3.068126 46 H 4.260629 7.379384 6.166127 2.657938 3.061185 47 H 4.436063 8.580399 6.760009 3.902072 2.514667 48 H 3.080730 7.836378 5.637065 3.751650 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336804 0.000000 38 H 4.727192 2.458523 0.000000 39 H 6.290394 4.956415 4.301634 0.000000 40 H 4.745909 4.297052 4.956070 2.473169 0.000000 41 H 8.223253 8.795587 10.074095 7.347583 5.466914 42 H 11.093990 12.212368 13.883368 11.584467 9.516822 43 H 9.714077 11.119709 13.085303 11.536954 9.243435 44 H 5.988564 7.000903 8.948065 8.245532 6.077281 45 H 4.831428 5.443122 7.240885 6.601197 4.560175 46 H 5.819988 6.901567 8.477873 6.381218 4.040713 47 H 5.394348 7.007764 8.907611 7.552435 5.154246 48 H 6.715041 8.126559 9.938020 8.087147 5.700740 41 42 43 44 45 41 H 0.000000 42 H 4.287560 0.000000 43 H 4.950596 2.519672 0.000000 44 H 4.468550 5.975995 4.531969 0.000000 45 H 4.538870 7.175198 6.084276 1.772643 0.000000 46 H 3.518177 6.439720 6.086280 4.761956 4.406858 47 H 4.912614 6.913845 6.011028 4.912802 4.850433 48 H 3.563318 5.176642 4.579742 4.426517 4.754075 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774110 1.771568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322662 0.0729775 0.0655156 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5522811808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5098279101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= -0.000114 0.000023 -0.000011 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 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1366 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2803 2684. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001701 0.000002146 -0.000000850 2 9 -0.000000047 0.000001396 0.000001024 3 9 -0.000000790 0.000000862 -0.000000236 4 8 -0.000000197 -0.000002679 0.000002317 5 7 0.000000582 -0.000003299 0.000001162 6 7 0.000000086 -0.000000664 0.000002569 7 7 0.000002601 0.000002681 -0.000000856 8 7 -0.000003111 0.000001961 -0.000000013 9 7 0.000001753 -0.000003039 -0.000000252 10 6 -0.000000010 -0.000001366 -0.000001899 11 6 0.000003994 -0.000000990 0.000002968 12 6 -0.000002895 0.000002397 -0.000000322 13 6 -0.000002659 0.000002424 -0.000005126 14 6 0.000000047 0.000001605 0.000001134 15 6 -0.000001725 0.000002319 0.000001526 16 6 0.000003007 -0.000002519 0.000001958 17 6 -0.000000326 -0.000000234 0.000002356 18 6 0.000000676 -0.000000202 -0.000003742 19 6 -0.000002879 -0.000002871 -0.000003145 20 6 0.000000381 -0.000000074 0.000001126 21 6 -0.000000792 -0.000000984 -0.000001672 22 6 0.000000184 -0.000001947 0.000000082 23 6 0.000000685 -0.000001571 0.000000345 24 6 -0.000000442 -0.000001014 -0.000002263 25 6 -0.000000401 -0.000001493 -0.000001636 26 6 -0.000001201 0.000002105 0.000000590 27 6 -0.000001055 0.000000781 -0.000001428 28 6 -0.000001499 -0.000000877 -0.000000217 29 6 -0.000000020 0.000001934 -0.000000095 30 6 0.000001150 0.000002511 0.000000330 31 6 0.000001263 -0.000001978 0.000000803 32 1 0.000001620 -0.000001962 -0.000001231 33 1 0.000001353 0.000000406 0.000000460 34 1 0.000001353 -0.000000143 -0.000000820 35 1 0.000000107 0.000000621 0.000001109 36 1 0.000000574 0.000001221 0.000000099 37 1 0.000000878 -0.000000219 -0.000000538 38 1 0.000001165 -0.000001033 -0.000000443 39 1 -0.000000545 -0.000001153 -0.000001215 40 1 -0.000001528 -0.000001063 0.000000130 41 1 -0.000000232 -0.000000493 -0.000000513 42 1 -0.000000713 0.000000840 0.000001271 43 1 -0.000000119 0.000001812 0.000000800 44 1 0.000002477 -0.000002266 0.000002133 45 1 0.000001844 0.000002121 0.000001754 46 1 -0.000001196 0.000000800 -0.000000265 47 1 -0.000000633 0.000001793 -0.000000362 48 1 -0.000001065 0.000001397 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005126 RMS 0.000001616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003916 RMS 0.000000836 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= 6.09D-11 DEPred=-5.33D-10 R=-1.14D-01 Trust test=-1.14D-01 RLast= 3.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00023 0.00281 0.00374 0.00418 Eigenvalues --- 0.00544 0.00721 0.00886 0.00999 0.01130 Eigenvalues --- 0.01381 0.01422 0.01542 0.01580 0.01763 Eigenvalues --- 0.01777 0.01868 0.01973 0.01999 0.02040 Eigenvalues --- 0.02085 0.02126 0.02188 0.02209 0.02272 Eigenvalues --- 0.02334 0.02397 0.02481 0.02587 0.02783 Eigenvalues --- 0.02885 0.03367 0.03402 0.04076 0.04158 Eigenvalues --- 0.04444 0.04778 0.04923 0.05059 0.05241 Eigenvalues --- 0.05427 0.05540 0.05780 0.06147 0.06542 Eigenvalues --- 0.06790 0.07737 0.07936 0.08752 0.09575 Eigenvalues --- 0.10136 0.11803 0.12110 0.12868 0.12997 Eigenvalues --- 0.13562 0.14060 0.14257 0.14785 0.15207 Eigenvalues --- 0.15446 0.15495 0.15613 0.15682 0.16038 Eigenvalues --- 0.16908 0.17498 0.17902 0.18347 0.19033 Eigenvalues --- 0.19943 0.20121 0.20696 0.20809 0.21544 Eigenvalues --- 0.21769 0.22022 0.22241 0.22751 0.22987 Eigenvalues --- 0.23167 0.23635 0.24074 0.24602 0.25656 Eigenvalues --- 0.26381 0.27292 0.28021 0.29310 0.29447 Eigenvalues --- 0.30041 0.30520 0.31883 0.32409 0.32849 Eigenvalues --- 0.33080 0.33672 0.33994 0.34186 0.34611 Eigenvalues --- 0.34716 0.34805 0.35235 0.35475 0.35494 Eigenvalues --- 0.35601 0.35698 0.35821 0.35953 0.36195 Eigenvalues --- 0.36511 0.36975 0.37074 0.38041 0.38532 Eigenvalues --- 0.39081 0.40643 0.41509 0.42462 0.42834 Eigenvalues --- 0.44055 0.44500 0.45011 0.46135 0.46866 Eigenvalues --- 0.47511 0.48006 0.48579 0.49066 0.49181 Eigenvalues --- 0.49565 0.50413 0.51479 0.54017 0.57734 Eigenvalues --- 0.58411 0.61999 1.22617 Eigenvalue 1 is 6.20D-10 Eigenvector: D13 D73 D62 D61 D60 1 0.21992 -0.20807 -0.20106 -0.19921 -0.19864 D81 D12 D75 D14 D56 1 -0.17134 0.16878 -0.16701 0.16530 -0.16019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-3.51899454D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03138 0.04322 0.21563 0.32984 0.37994 Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 0.00000 0.00000 0.00000 0.00000 3.27708 R2 3.24742 0.00000 0.00001 0.00000 0.00001 3.24743 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00001 0.00000 0.00001 2.65188 R6 1.83957 0.00000 0.00000 0.00000 0.00000 1.83956 R7 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R8 2.54158 0.00000 0.00000 0.00000 0.00000 2.54157 R9 2.73368 0.00000 0.00000 0.00000 0.00000 2.73368 R10 2.49427 0.00000 0.00000 0.00000 0.00000 2.49427 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46134 0.00000 -0.00001 0.00000 -0.00001 2.46133 R14 2.60701 0.00000 0.00000 0.00000 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R17 2.04190 0.00000 0.00000 0.00000 0.00000 2.04189 R18 2.93589 0.00000 0.00001 0.00000 0.00001 2.93589 R19 2.06088 0.00000 -0.00001 0.00000 -0.00001 2.06087 R20 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R21 2.95560 0.00000 0.00000 0.00000 0.00000 2.95560 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 -0.00001 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00000 0.00000 2.84661 R25 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R26 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R27 2.06446 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00000 0.00000 2.78690 R32 2.71319 0.00000 0.00000 0.00000 0.00000 2.71319 R33 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 0.00000 0.00000 2.64460 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00000 0.00000 2.64352 R40 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63359 0.00000 0.00000 0.00000 0.00001 2.63360 R44 2.63579 0.00000 -0.00001 0.00000 -0.00001 2.63578 R45 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61742 0.00000 0.00000 0.00000 0.00000 2.61743 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 A1 1.56290 0.00000 0.00000 0.00000 -0.00001 1.56290 A2 1.86316 0.00000 0.00001 -0.00001 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0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13975 0.00000 0.00001 0.00001 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.405011D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991770 7.925930 6.672879 2 9 0 -2.016731 10.808386 2.836410 3 9 0 2.401833 9.484241 -0.008825 4 8 0 1.073537 8.395173 4.459977 5 7 0 1.118819 11.162717 5.088451 6 7 0 2.141139 10.899693 5.933426 7 7 0 2.716650 12.529612 4.474721 8 7 0 -0.509362 7.358220 6.484853 9 7 0 3.786682 4.284873 11.984565 10 6 0 3.070478 11.743873 5.526176 11 6 0 1.482742 12.129588 4.227293 12 6 0 -0.105863 10.394599 5.141453 13 6 0 -0.065428 9.168565 4.188089 14 6 0 -1.363920 8.315555 4.368362 15 6 0 -1.368355 7.099412 3.430987 16 6 0 -1.496648 7.856814 5.797018 17 6 0 -2.208050 7.236903 8.038216 18 6 0 -0.889387 7.009057 7.764256 19 6 0 2.996929 4.748074 11.272886 20 6 0 0.111153 6.432789 8.681730 21 6 0 -0.107165 6.404017 10.064304 22 6 0 0.833368 5.849605 10.917471 23 6 0 2.017889 5.320628 10.392513 24 6 0 2.251829 5.352579 9.013691 25 6 0 1.302059 5.905801 8.169085 26 6 0 0.056814 9.654380 2.746424 27 6 0 1.182311 9.332426 1.990226 28 6 0 1.304646 9.809474 0.695281 29 6 0 0.340830 10.608754 0.103111 30 6 0 -0.787648 10.936441 0.846310 31 6 0 -0.908128 10.458265 2.139702 32 1 0 4.035991 11.799243 6.008478 33 1 0 0.825767 12.505547 3.456208 34 1 0 0.919303 7.960275 5.317117 35 1 0 -2.220497 8.950673 4.131651 36 1 0 -2.756246 7.023378 8.943590 37 1 0 -1.010082 6.833054 10.484810 38 1 0 0.659212 5.832669 11.987160 39 1 0 3.171058 4.943708 8.610118 40 1 0 1.477396 5.927403 7.100011 41 1 0 1.958701 8.715593 2.422267 42 1 0 0.471856 10.964769 -0.911448 43 1 0 -1.573584 11.558395 0.434848 44 1 0 -0.944830 11.045793 4.893639 45 1 0 -0.215945 10.058803 6.173021 46 1 0 -0.485762 6.482549 3.612138 47 1 0 -2.261964 6.493606 3.598133 48 1 0 -1.360989 7.421107 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896708 0.000000 3 F 8.727225 5.419633 0.000000 4 O 4.652295 4.243739 4.787549 0.000000 5 N 5.466639 3.876714 5.517755 2.838367 0.000000 6 N 5.978028 5.185338 6.114067 3.095714 1.352148 7 N 7.655838 5.296374 5.429142 4.449003 2.190464 8 N 2.553429 5.242800 7.427171 2.771455 4.367506 9 N 9.349798 12.646129 13.145061 8.993061 10.098447 10 C 7.255513 5.830066 6.015750 4.042072 2.082863 11 C 6.608547 3.990794 5.078117 3.763966 1.344943 12 C 4.094881 3.022559 5.800229 2.419317 1.446603 13 C 4.035071 2.885071 4.878639 1.403317 2.487917 14 C 2.848245 2.997874 5.891221 2.440477 3.845627 15 C 3.718665 3.811877 5.633297 2.949687 5.044172 16 C 1.734157 4.212774 7.180145 2.946754 4.274544 17 C 1.718465 6.312755 9.542348 4.991412 5.931373 18 C 2.540034 6.323723 8.796559 4.085663 5.333452 19 C 8.192885 11.534223 12.249997 7.963448 9.106162 20 C 3.986614 7.605361 9.491276 4.753981 6.024887 21 C 4.705203 8.676830 10.828240 6.063600 6.993381 22 C 6.079422 9.900309 11.621299 6.945273 7.892282 23 C 6.761654 10.172922 11.210304 6.748304 7.941751 24 C 6.292605 9.281447 9.924662 5.601970 7.102741 25 C 4.975593 7.967881 8.994050 4.472882 6.095822 26 C 5.262932 2.374746 3.622079 2.357030 2.981279 27 C 6.428719 3.623307 2.346590 2.643851 3.599027 28 C 7.598592 4.076003 1.343637 4.028225 4.600624 29 C 7.840001 3.615088 2.350488 4.941566 5.075998 30 C 6.918832 2.342549 3.607344 4.793813 4.656348 31 C 5.594996 1.355355 4.064570 3.683344 3.646901 32 H 8.051920 6.905017 6.651138 4.770920 3.124341 33 H 6.774471 3.368130 4.859910 4.238410 2.133844 34 H 4.139537 4.783926 5.734634 0.973455 3.216789 35 H 2.846542 2.273823 6.228497 3.356641 4.118208 36 H 2.454832 7.222937 10.621081 6.054076 6.856555 37 H 4.433090 8.678401 11.348407 6.563558 7.238708 38 H 6.778864 10.754286 12.659950 7.962196 8.729996 39 H 7.115265 9.728479 9.772119 5.791017 7.435717 40 H 4.914265 7.362827 8.002576 3.636313 5.619917 41 H 6.572552 4.511691 2.587932 2.244649 3.715152 42 H 8.874304 4.501551 2.594514 5.984735 6.037924 43 H 7.356567 2.554680 4.505874 5.763235 5.390882 44 H 4.133909 2.331851 6.137813 3.359710 2.076119 45 H 3.536130 3.864930 6.737811 2.713844 2.043652 46 H 4.210886 4.653868 5.519033 2.609286 5.163152 47 H 3.469615 4.388358 6.610979 3.935009 5.954102 48 H 4.613195 3.479291 4.914891 3.342490 5.238892 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457719 6.418028 0.000000 9 N 9.114820 11.203502 7.625502 0.000000 10 C 1.319910 1.359462 5.741800 9.892444 0.000000 11 C 2.203865 1.320519 5.641897 11.270447 2.087290 12 C 2.435439 3.601305 3.344717 9.965382 3.472419 13 C 3.303323 4.372500 2.957964 9.973678 4.272774 14 C 4.627379 5.866911 2.475135 10.039006 5.723441 15 C 5.746381 6.874862 3.182915 10.375921 6.757520 16 C 4.744599 6.429261 1.302477 8.885836 6.003434 17 C 6.063136 8.060021 2.305037 7.760475 7.381462 18 C 5.260520 7.368926 1.379567 6.862785 6.565670 19 C 8.190521 10.336632 6.483224 1.159634 9.053801 20 C 5.623811 7.852311 2.463276 5.388114 6.850018 21 C 6.506161 8.760154 3.726223 4.831171 7.694549 22 C 7.214870 9.469861 4.871031 3.508438 8.295367 23 C 7.143152 9.352967 5.080215 2.595390 8.126947 24 C 6.345925 8.504594 4.247563 3.510251 7.326773 25 C 5.535448 7.715197 2.868345 4.833079 6.647959 26 C 4.006519 4.281203 4.423659 11.317543 4.601649 27 C 4.350231 4.330002 5.192391 11.495537 4.677948 28 C 5.415392 4.865910 6.543579 12.811310 5.495235 29 C 6.108873 5.333403 7.212172 13.893679 6.176496 30 C 5.870085 5.289959 6.683882 13.756038 6.118678 31 C 4.887252 4.783494 5.352536 12.532891 5.380548 32 H 2.098877 2.150933 6.372586 9.604246 1.080693 33 H 3.231962 2.147879 6.119660 12.209807 3.147004 34 H 3.242360 4.981861 1.940917 8.135435 4.357393 35 H 5.105776 6.107531 3.316844 10.932711 6.143378 36 H 6.933346 8.957790 3.347535 7.717309 8.240904 37 H 6.868977 9.080776 4.065240 5.634841 8.084255 38 H 8.032343 10.272236 5.828228 3.489519 9.082998 39 H 6.610534 8.651817 4.887955 3.492843 7.467467 40 H 5.150257 7.212286 2.524453 5.647086 6.232672 41 H 4.139060 4.397022 4.943522 10.696277 4.476693 42 H 7.045782 6.041411 8.287054 14.896854 6.985903 43 H 6.668389 5.972431 7.441546 14.663988 6.893716 44 H 3.259710 3.972864 4.039776 10.880187 4.124332 45 H 2.514030 4.193952 2.734316 9.117749 3.749459 46 H 5.639162 6.896844 3.003306 9.653035 6.632640 47 H 6.652406 7.873269 3.486018 10.573403 7.727715 48 H 6.077942 6.861619 4.185715 11.333333 6.941004 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341560 1.553608 0.000000 14 C 4.761326 2.550059 1.564035 0.000000 15 C 5.836568 3.921459 2.559730 1.535479 0.000000 16 C 5.440349 2.967221 2.521455 1.506359 2.487613 17 C 7.216886 4.772993 4.810990 3.917125 4.685141 18 C 6.660100 4.353722 4.258092 3.669361 4.360595 19 C 10.316002 8.894101 8.894556 8.911587 9.277924 20 C 7.360488 5.317574 5.263883 4.932119 5.495783 21 C 8.329506 6.337129 6.494180 6.138173 6.787862 22 C 9.198823 7.409555 7.556978 7.334836 7.902977 23 C 9.200992 7.604547 7.592213 7.529715 7.943145 24 C 8.332404 6.780480 6.574030 6.590292 6.879226 25 C 7.369253 5.594471 5.325784 5.230664 5.568248 26 C 3.217592 2.512081 1.526223 2.538035 3.004596 27 C 3.594279 3.566208 2.532648 3.629442 3.683483 28 C 4.229628 4.701102 3.806255 4.779599 4.687586 29 C 4.541560 5.062636 4.350429 5.133936 5.129479 30 C 4.243738 4.382542 3.848958 4.427864 4.662679 31 C 3.587146 3.107763 2.563076 3.125041 3.627826 32 H 3.130628 4.458667 5.201530 6.632126 7.611756 33 H 1.080524 2.857287 3.530627 4.814851 5.834476 34 H 4.346073 2.647217 1.924673 2.497893 3.087386 35 H 4.881458 2.752508 2.166792 1.092306 2.155051 36 H 8.141612 5.731134 5.870018 4.953888 5.685139 37 H 8.568779 6.484881 6.782011 6.303487 7.067936 38 H 10.027209 8.261976 8.513449 8.264615 8.883904 39 H 8.584663 7.244450 6.919436 7.065965 7.216420 40 H 6.835177 5.128206 4.622200 4.608498 4.788908 41 H 3.891017 3.804663 2.724043 3.871321 3.833910 42 H 5.365198 6.107083 5.433259 6.185855 6.097878 43 H 4.904082 5.065644 4.698153 5.102206 5.376012 44 H 2.740754 1.090564 2.189779 2.811717 4.229970 45 H 3.310520 1.090417 2.180627 2.759267 4.195807 46 H 6.011860 4.217494 2.779043 2.168627 1.091927 47 H 6.795803 4.716815 3.511156 2.172379 1.092462 48 H 5.800227 4.243000 2.824073 2.173743 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226540 1.365957 0.000000 19 C 7.735737 6.614316 5.703156 0.000000 20 C 3.596448 2.537600 1.474763 4.228482 0.000000 21 C 4.717098 3.035202 2.503631 3.719975 1.400000 22 C 5.973015 4.411908 3.775577 2.453708 2.420792 23 C 6.316865 5.203209 4.267410 1.435756 2.792727 24 C 5.537984 4.938902 3.764605 2.454498 2.420650 25 C 4.155227 3.756304 2.486664 3.721089 1.399564 26 C 3.866602 6.243145 5.750797 10.267262 6.753478 27 C 4.883228 7.243200 6.559680 10.510800 7.370991 28 C 6.139043 8.536735 7.913692 11.847672 8.752703 29 C 6.585596 8.990664 8.553618 12.890551 9.543801 30 C 5.873354 8.211433 7.955669 12.701669 9.082100 31 C 4.526573 6.845395 6.597954 11.457348 7.748647 32 H 6.796878 7.995175 7.091402 8.860735 7.165853 33 H 5.699449 7.612979 7.191136 11.224651 8.043329 34 H 2.465325 4.208085 3.188207 7.078555 3.782451 35 H 2.119890 4.265960 4.328689 9.791865 5.699084 36 H 3.490289 1.079729 2.208211 6.610723 2.939276 37 H 4.822886 2.753915 2.728912 4.585231 2.160666 38 H 6.860230 5.078113 4.649190 2.674220 3.403877 39 H 6.179579 5.875425 4.633397 2.675618 3.403749 40 H 3.776951 4.022130 2.685677 4.594854 2.150319 41 H 4.905699 7.147533 6.289731 9.754619 6.914153 42 H 7.651007 10.058597 9.631639 13.909756 10.615932 43 H 6.516171 8.768639 8.653601 13.591657 9.855011 44 H 3.360087 5.098208 4.953660 9.792524 6.061727 45 H 2.574944 3.925628 3.505211 8.033370 4.421379 46 H 2.772038 4.808897 4.204783 8.592124 5.104855 47 H 2.697987 4.502191 4.416586 9.465974 5.610556 48 H 3.440246 5.717144 5.413429 10.251462 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788219 2.425581 1.398891 0.000000 25 C 2.413708 2.788630 2.408002 1.386174 0.000000 26 C 8.008940 9.046842 9.004993 7.912156 6.708780 27 C 8.684991 9.588927 9.348323 8.143226 7.066428 28 C 10.068215 10.972504 10.709564 9.484568 8.431869 29 C 10.821547 11.825501 11.689679 10.520348 9.386248 30 C 10.294530 11.398766 11.425339 10.350075 9.126732 31 C 8.937438 10.065872 10.152132 9.127163 7.871678 32 H 7.919844 8.351838 8.078673 7.333077 6.846551 33 H 9.042453 9.998603 10.057661 9.169745 8.123713 34 H 5.100133 5.985505 5.825312 4.715969 3.535687 35 H 6.793233 8.061642 8.386867 7.535404 6.162834 36 H 2.942319 4.261371 5.271727 5.279896 4.280032 37 H 1.084508 2.133700 3.385936 3.872475 3.401232 38 H 2.147358 1.083906 2.156638 3.407115 3.872505 39 H 3.872197 3.407245 2.156107 1.083987 2.147857 40 H 3.394853 3.872186 3.391294 2.142975 1.083572 41 H 8.246934 9.035970 8.663377 7.405583 6.430554 42 H 11.899700 12.892592 12.728946 11.540077 10.427774 43 H 11.020182 12.176579 12.286720 11.257997 10.001978 44 H 6.998824 8.151620 8.473065 7.720502 6.495889 45 H 5.339605 6.428702 6.726398 6.025601 4.851395 46 H 6.463741 7.450410 7.320642 6.160196 4.928966 47 H 6.816345 7.972987 8.115208 7.141746 5.825922 48 H 7.845056 8.947112 8.939480 7.825728 6.543584 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428642 1.385083 0.000000 30 C 2.442792 2.786063 2.381294 1.390391 0.000000 31 C 1.394797 2.379032 2.720965 2.393793 1.384207 32 H 5.574520 5.511354 6.296784 7.067166 7.117577 33 H 3.037143 3.513535 3.888555 3.882814 3.446269 34 H 3.197240 3.608349 4.992935 5.876643 5.635545 35 H 2.756847 4.038631 4.997281 5.053589 4.097535 36 H 7.296598 8.318245 9.606653 10.029998 9.206160 37 H 8.305466 9.122029 10.490564 11.129265 10.477974 38 H 10.017961 10.604745 11.989082 12.811829 12.339385 39 H 8.140752 8.187731 9.476487 10.605286 10.576432 40 H 5.904416 6.147452 7.491388 8.494907 8.326444 41 H 2.145594 1.081631 2.146356 3.402947 3.867589 42 H 3.907609 3.404262 2.147050 1.083165 2.162607 43 H 3.409817 3.868991 3.377981 2.162602 1.083431 44 H 2.747700 3.986247 4.920858 4.979265 4.051856 45 H 3.461145 4.469734 5.690343 6.120151 5.428715 46 H 3.332320 3.678976 4.773054 5.479241 5.251485 47 H 4.011562 4.744185 5.669412 5.993676 5.430002 48 H 2.669594 3.206100 3.958838 4.274835 3.880792 31 32 33 34 35 31 C 0.000000 32 H 6.419499 0.000000 33 H 2.988469 4.161548 0.000000 34 H 4.435700 4.992935 4.912355 0.000000 35 H 2.821880 7.126042 4.730019 3.499224 0.000000 36 H 7.842632 8.806716 8.543790 5.247737 5.211166 37 H 9.099087 8.376362 9.216766 5.630116 6.805296 38 H 10.992048 9.096553 10.831998 7.005984 8.928813 39 H 9.429548 7.383427 9.446935 5.001392 8.073494 40 H 7.129103 6.497412 7.548106 2.760932 5.623677 41 H 3.366818 5.165746 4.088561 3.167178 4.521389 42 H 3.386801 7.828459 4.644962 6.929807 6.061204 43 H 2.135332 7.911427 3.972732 6.557248 4.570018 44 H 2.816151 5.159373 2.707786 3.629704 2.568556 45 H 4.111734 4.597300 3.801683 2.534794 3.068123 46 H 4.260608 7.379425 6.166111 2.657975 3.061182 47 H 4.436036 8.580429 6.760004 3.902112 2.514664 48 H 3.080690 7.836409 5.637044 3.751668 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727205 2.458530 0.000000 39 H 6.290403 4.956413 4.301632 0.000000 40 H 4.745911 4.297047 4.956069 2.473170 0.000000 41 H 8.223258 8.795580 10.074080 7.347545 5.466896 42 H 11.094006 12.212367 13.883358 11.584433 9.516809 43 H 9.714101 11.119717 13.085305 11.536929 9.243427 44 H 5.988585 7.000901 8.948052 8.245495 6.077267 45 H 4.831458 5.443128 7.240878 6.601169 4.560174 46 H 5.819963 6.901549 8.477871 6.381235 4.040722 47 H 5.394338 7.007763 8.907630 7.552476 5.154274 48 H 6.715023 8.126542 9.938013 8.087151 5.700739 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468558 5.976002 4.531987 0.000000 45 H 4.538883 7.175204 6.084290 1.772637 0.000000 46 H 3.518192 6.439733 6.086275 4.761951 4.406871 47 H 4.912626 6.913855 6.011017 4.912797 4.850451 48 H 3.563322 5.176655 4.579729 4.426501 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322641 0.0729778 0.0655157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5504705220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080173549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-30297.chk" B after Tr= 0.000039 -0.000011 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3672 3671. Error on total polarization charges = 0.00845 SCF Done: E(RwB97XD) = -1794.99265748 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 0.000001085 0.000000625 2 9 -0.000000473 0.000001723 0.000001476 3 9 -0.000000905 0.000000013 -0.000000389 4 8 -0.000000985 0.000000032 0.000000058 5 7 -0.000001328 -0.000001763 0.000001300 6 7 0.000001364 -0.000000848 -0.000001111 7 7 0.000004229 -0.000001751 0.000002030 8 7 -0.000000151 0.000000073 0.000001004 9 7 -0.000000636 -0.000002531 -0.000002267 10 6 0.000002035 0.000000794 -0.000001084 11 6 0.000001108 -0.000000043 0.000000549 12 6 0.000000583 0.000000007 -0.000000177 13 6 0.000001096 0.000000919 -0.000000286 14 6 -0.000000869 0.000001052 -0.000000327 15 6 -0.000000477 0.000001379 -0.000000065 16 6 -0.000000834 0.000001115 -0.000000996 17 6 -0.000000071 0.000000487 0.000001372 18 6 -0.000000616 0.000000527 0.000000646 19 6 0.000000267 -0.000002488 -0.000000618 20 6 -0.000000230 -0.000001291 0.000000124 21 6 0.000000393 -0.000000409 0.000000147 22 6 -0.000000925 -0.000001358 -0.000000075 23 6 0.000000714 -0.000002061 -0.000001324 24 6 -0.000000018 -0.000001202 -0.000001377 25 6 -0.000000893 -0.000001161 -0.000000868 26 6 0.000000242 -0.000000493 0.000000231 27 6 -0.000001351 0.000000637 0.000000361 28 6 -0.000001247 0.000001964 -0.000000444 29 6 0.000000825 0.000000277 0.000000272 30 6 -0.000000098 0.000001341 0.000000019 31 6 0.000001021 0.000001463 0.000001458 32 1 0.000000576 -0.000001839 -0.000000590 33 1 0.000000553 0.000000357 -0.000000005 34 1 0.000000188 -0.000000714 -0.000000538 35 1 -0.000000174 0.000001229 0.000000438 36 1 0.000000863 0.000000501 -0.000000021 37 1 0.000000691 -0.000000509 -0.000000249 38 1 0.000000462 -0.000001362 -0.000000756 39 1 -0.000000680 -0.000002012 -0.000001416 40 1 -0.000000862 -0.000000727 -0.000000881 41 1 -0.000000684 -0.000000224 -0.000000338 42 1 -0.000000566 0.000001024 0.000000811 43 1 -0.000000303 0.000001964 0.000001062 44 1 0.000000809 0.000000664 0.000000942 45 1 0.000000588 0.000000052 0.000000930 46 1 -0.000001326 0.000000736 -0.000000143 47 1 -0.000001227 0.000001782 0.000000460 48 1 -0.000001202 0.000001589 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002225 RMS 0.000000433 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= -4.67D-10 DEPred=-5.41D-10 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00269 0.00429 0.00522 0.00640 Eigenvalues --- 0.00729 0.00801 0.00917 0.01058 0.01285 Eigenvalues --- 0.01433 0.01628 0.01707 0.01743 0.01812 Eigenvalues --- 0.01864 0.01935 0.01985 0.02070 0.02082 Eigenvalues --- 0.02132 0.02195 0.02200 0.02270 0.02280 Eigenvalues --- 0.02399 0.02487 0.02545 0.02695 0.02842 Eigenvalues --- 0.02983 0.03367 0.03714 0.04068 0.04156 Eigenvalues --- 0.04657 0.04905 0.05042 0.05076 0.05288 Eigenvalues --- 0.05452 0.05548 0.05935 0.06369 0.07041 Eigenvalues --- 0.07485 0.07983 0.08223 0.08836 0.09355 Eigenvalues --- 0.11511 0.11840 0.12142 0.12924 0.13307 Eigenvalues --- 0.13584 0.14165 0.14421 0.14797 0.15247 Eigenvalues --- 0.15464 0.15513 0.15662 0.15728 0.16022 Eigenvalues --- 0.16939 0.17438 0.18089 0.18775 0.19483 Eigenvalues --- 0.20099 0.20567 0.20792 0.21244 0.21652 Eigenvalues --- 0.21999 0.22352 0.22437 0.23008 0.23271 Eigenvalues --- 0.24008 0.24068 0.24567 0.24684 0.26081 Eigenvalues --- 0.27322 0.27491 0.27996 0.29400 0.29806 Eigenvalues --- 0.30637 0.30925 0.32052 0.32782 0.33384 Eigenvalues --- 0.33689 0.33990 0.34186 0.34334 0.34756 Eigenvalues --- 0.34870 0.35019 0.35339 0.35438 0.35605 Eigenvalues --- 0.35725 0.35810 0.35916 0.36319 0.36633 Eigenvalues --- 0.37076 0.37329 0.37671 0.39161 0.39465 Eigenvalues --- 0.39785 0.41344 0.42136 0.42753 0.43495 Eigenvalues --- 0.43869 0.45239 0.45365 0.46457 0.47027 Eigenvalues --- 0.47527 0.47954 0.48086 0.49412 0.49803 Eigenvalues --- 0.50135 0.50425 0.52594 0.54100 0.58036 Eigenvalues --- 0.59322 0.63437 1.23659 Eigenvalue 1 is 8.59D-10 Eigenvector: D62 D60 D61 D59 D56 1 0.24852 0.23959 0.23896 0.20970 0.20408 D57 D58 D54 D55 D64 1 0.20077 0.20013 0.19515 0.19452 -0.19043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-8.20120394D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15991 0.03545 0.07654 0.42647 0.30163 Iteration 1 RMS(Cart)= 0.00020682 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 3.27708 0.00000 0.00000 0.00001 0.00000 3.27709 R2 3.24743 0.00000 0.00000 0.00001 0.00002 3.24744 R3 2.56125 0.00000 0.00000 0.00000 0.00000 2.56125 R4 2.53911 0.00000 0.00000 0.00000 0.00000 2.53911 R5 2.65188 0.00000 0.00000 -0.00006 -0.00006 2.65183 R6 1.83956 0.00000 0.00000 0.00002 0.00002 1.83958 R7 2.55519 0.00000 0.00000 0.00002 0.00002 2.55521 R8 2.54157 0.00000 0.00000 -0.00002 -0.00001 2.54156 R9 2.73368 0.00000 0.00000 -0.00002 -0.00002 2.73366 R10 2.49427 0.00000 0.00000 0.00003 0.00004 2.49430 R11 2.56901 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R13 2.46133 0.00000 0.00000 -0.00004 -0.00003 2.46129 R14 2.60700 0.00000 0.00000 -0.00001 -0.00001 2.60700 R15 2.19139 0.00000 0.00000 0.00000 0.00000 2.19139 R16 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R17 2.04189 0.00000 0.00000 -0.00001 -0.00001 2.04189 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06087 0.00000 0.00000 -0.00002 -0.00002 2.06084 R20 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06058 R21 2.95560 0.00000 0.00000 0.00003 0.00003 2.95562 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90164 0.00000 0.00000 0.00000 0.00000 2.90164 R24 2.84661 0.00000 0.00000 0.00001 0.00002 2.84662 R25 2.06416 0.00000 0.00000 0.00001 0.00001 2.06416 R26 2.06344 0.00000 0.00000 0.00001 0.00001 2.06345 R27 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06413 R29 2.58129 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R31 2.78690 0.00000 0.00000 0.00001 0.00001 2.78691 R32 2.71319 0.00000 0.00000 0.00005 0.00005 2.71324 R33 2.64562 0.00000 0.00000 -0.00003 -0.00003 2.64559 R34 2.64479 0.00000 0.00000 0.00000 0.00000 2.64480 R35 2.61839 0.00000 0.00000 0.00003 0.00003 2.61843 R36 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R37 2.64460 0.00000 0.00000 -0.00004 -0.00003 2.64456 R38 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R39 2.64352 0.00000 0.00000 0.00003 0.00003 2.64355 R40 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63360 0.00000 0.00000 0.00004 0.00003 2.63363 R44 2.63578 0.00000 0.00000 -0.00004 -0.00004 2.63574 R45 2.61809 0.00000 0.00000 -0.00001 -0.00001 2.61808 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61743 0.00000 0.00000 0.00002 0.00002 2.61745 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R51 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04738 A1 1.56290 0.00000 0.00000 -0.00001 0.00000 1.56290 A2 1.86316 0.00000 0.00001 0.00006 0.00007 1.86323 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11052 0.00000 0.00000 -0.00005 -0.00004 2.11048 A5 2.25784 0.00000 0.00000 0.00003 0.00003 2.25787 A6 1.78761 0.00000 0.00000 0.00001 0.00001 1.78762 A7 1.78547 0.00000 0.00000 0.00005 0.00005 1.78552 A8 1.95825 0.00000 0.00000 0.00001 0.00002 1.95827 A9 2.00981 0.00000 0.00000 -0.00005 -0.00005 2.00976 A10 2.12248 0.00000 0.00000 0.00001 0.00000 2.12248 A11 2.15088 0.00000 0.00000 0.00004 0.00004 2.15092 A12 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92903 A13 2.14425 0.00000 0.00000 -0.00003 -0.00003 2.14423 A14 2.20986 0.00000 0.00000 0.00005 0.00005 2.20991 A15 1.95466 0.00000 0.00000 0.00000 -0.00001 1.95465 A16 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90273 A17 1.85839 0.00000 0.00000 -0.00001 -0.00001 1.85838 A18 1.93029 0.00000 0.00000 0.00002 0.00002 1.93030 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91787 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91468 0.00000 0.00000 0.00000 0.00000 1.91468 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91565 0.00000 0.00000 0.00001 0.00000 1.91565 A25 1.90767 0.00000 0.00000 -0.00001 -0.00001 1.90766 A26 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92726 A27 1.94335 0.00000 0.00000 -0.00002 -0.00003 1.94333 A28 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91509 0.00000 0.00000 0.00002 0.00003 1.91511 A31 1.90283 0.00000 0.00000 -0.00003 -0.00003 1.90279 A32 1.88968 0.00000 0.00000 0.00004 0.00004 1.88972 A33 1.92179 0.00000 0.00000 0.00000 0.00001 1.92179 A34 1.92641 0.00000 0.00000 -0.00001 -0.00001 1.92640 A35 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A36 1.89917 0.00000 0.00000 0.00000 0.00000 1.89918 A37 1.89596 0.00000 0.00000 0.00001 0.00001 1.89597 A38 1.89130 0.00000 0.00000 0.00000 0.00000 1.89130 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 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2.09374 A59 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A60 2.08874 0.00000 0.00000 -0.00001 -0.00001 2.08873 A61 2.09458 0.00000 0.00000 -0.00001 -0.00001 2.09457 A62 2.09986 0.00000 0.00000 0.00002 0.00002 2.09988 A63 2.10612 0.00000 0.00000 -0.00001 0.00000 2.10611 A64 2.08469 0.00000 0.00000 -0.00002 -0.00002 2.08467 A65 2.09236 0.00000 0.00000 0.00002 0.00002 2.09239 A66 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A67 2.13997 0.00000 0.00000 0.00001 0.00000 2.13997 A68 2.04409 0.00000 0.00000 -0.00001 -0.00001 2.04408 A69 2.09316 0.00000 0.00000 0.00001 0.00001 2.09318 A70 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A71 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A72 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06980 A73 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A74 2.13751 0.00000 0.00000 -0.00002 -0.00002 2.13749 A75 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A76 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A77 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 A78 2.08138 0.00000 0.00000 0.00001 0.00001 2.08138 A79 2.11889 0.00000 0.00000 -0.00001 0.00000 2.11888 A80 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A81 2.08420 0.00000 0.00000 -0.00002 -0.00002 2.08419 A82 2.05135 0.00000 0.00000 0.00001 0.00001 2.05136 A83 2.14759 0.00000 0.00000 0.00001 0.00001 2.14759 A84 3.14081 0.00000 0.00000 -0.00007 -0.00007 3.14074 A85 3.14273 0.00000 0.00000 0.00001 0.00001 3.14274 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 3.12822 0.00000 0.00001 0.00009 0.00010 3.12832 D3 0.00821 0.00000 0.00000 -0.00009 -0.00009 0.00812 D4 -3.11211 0.00000 0.00001 -0.00008 -0.00008 -3.11219 D5 1.24439 0.00000 0.00001 -0.00001 0.00000 1.24439 D6 -0.87054 0.00000 0.00001 -0.00002 -0.00001 -0.87055 D7 -2.97056 0.00000 0.00001 -0.00002 -0.00001 -2.97057 D8 0.00566 0.00000 0.00000 0.00005 0.00005 0.00571 D9 3.08521 0.00000 -0.00001 -0.00005 -0.00006 3.08515 D10 -0.00701 0.00000 0.00000 -0.00004 -0.00004 -0.00705 D11 3.14065 0.00000 0.00000 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D30 0.94170 0.00000 0.00000 -0.00001 -0.00001 0.94169 D31 3.06486 0.00000 0.00000 0.00000 0.00001 3.06487 D32 -1.10221 0.00000 0.00000 -0.00001 -0.00001 -1.10222 D33 3.06789 0.00000 0.00000 -0.00003 -0.00003 3.06785 D34 -1.09214 0.00000 0.00000 -0.00002 -0.00001 -1.09216 D35 1.02397 0.00000 0.00000 -0.00003 -0.00003 1.02394 D36 -1.11996 0.00000 0.00000 0.00000 0.00000 -1.11996 D37 1.00319 0.00000 0.00000 0.00002 0.00002 1.00321 D38 3.11931 0.00000 0.00000 0.00000 0.00000 3.11931 D39 -1.03720 0.00000 0.00001 -0.00010 -0.00009 -1.03729 D40 1.09452 0.00000 0.00001 -0.00008 -0.00007 1.09445 D41 -3.12575 0.00000 0.00001 -0.00004 -0.00003 -3.12578 D42 3.13163 0.00000 0.00000 -0.00010 -0.00010 3.13153 D43 -1.01983 0.00000 0.00000 -0.00009 -0.00008 -1.01991 D44 1.04309 0.00000 0.00001 -0.00004 -0.00004 1.04305 D45 1.02735 0.00000 0.00001 -0.00009 -0.00009 1.02726 D46 -3.12411 0.00000 0.00001 -0.00008 -0.00007 -3.12418 D47 -1.06120 0.00000 0.00001 -0.00003 -0.00002 -1.06122 D48 -0.03123 0.00000 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0.00016 1.36008 D67 0.30785 0.00000 -0.00002 0.00016 0.00013 0.30798 D68 -2.84833 0.00000 -0.00001 0.00017 0.00016 -2.84818 D69 -0.01460 0.00000 0.00000 0.00009 0.00009 -0.01450 D70 3.13828 0.00000 0.00001 0.00004 0.00004 3.13832 D71 3.10361 0.00000 -0.00001 0.00008 0.00008 3.10369 D72 -0.02670 0.00000 0.00000 0.00003 0.00003 -0.02667 D73 2.83213 0.00000 -0.00001 -0.00015 -0.00016 2.83197 D74 -0.30779 0.00000 -0.00001 -0.00005 -0.00005 -0.30785 D75 -0.32126 0.00000 -0.00002 -0.00009 -0.00011 -0.32137 D76 2.82200 0.00000 -0.00001 0.00001 0.00000 2.82200 D77 3.13136 0.00000 0.00000 0.00007 0.00007 3.13143 D78 -0.02954 0.00000 0.00000 0.00007 0.00007 -0.02947 D79 -0.01190 0.00000 0.00000 -0.00003 -0.00003 -0.01193 D80 3.11039 0.00000 0.00000 -0.00003 -0.00004 3.11035 D81 -3.13498 0.00000 -0.00001 -0.00007 -0.00007 -3.13505 D82 0.00075 0.00000 0.00000 0.00002 0.00002 0.00076 D83 0.00826 0.00000 0.00000 0.00003 0.00003 0.00829 D84 -3.13920 0.00000 0.00000 0.00012 0.00012 -3.13909 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00726 D86 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13900 D87 -3.11527 0.00000 0.00001 0.00000 0.00000 -3.11527 D88 0.01648 0.00000 0.00000 0.00000 0.00000 0.01648 D89 3.13891 0.00000 -0.00001 0.00003 0.00002 3.13893 D90 0.00110 0.00000 -0.00001 0.00004 0.00004 0.00113 D91 0.00714 0.00000 0.00000 0.00002 0.00002 0.00716 D92 -3.13068 0.00000 0.00000 0.00004 0.00004 -3.13064 D93 3.14069 0.00000 0.00000 -0.00002 -0.00002 3.14068 D94 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D95 -0.00468 0.00000 0.00000 -0.00004 -0.00004 -0.00472 D96 3.13965 0.00000 0.00000 -0.00002 -0.00002 3.13964 D97 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D98 -3.13576 0.00000 0.00000 -0.00009 -0.00009 -3.13585 D99 3.13878 0.00000 0.00000 -0.00002 -0.00002 3.13876 D100 0.00308 0.00000 0.00000 -0.00011 -0.00011 0.00298 D101 -3.10865 0.00000 0.00000 0.00001 0.00001 -3.10864 D102 0.02607 0.00000 0.00000 0.00004 0.00004 0.02611 D103 0.00134 0.00000 0.00000 -0.00004 -0.00004 0.00130 D104 3.13606 0.00000 0.00000 -0.00001 -0.00001 3.13605 D105 -0.02359 0.00000 0.00000 0.00000 0.00000 -0.02359 D106 3.10729 0.00000 0.00001 0.00001 0.00002 3.10730 D107 -3.13277 0.00000 0.00000 0.00005 0.00005 -3.13272 D108 -0.00190 0.00000 0.00001 0.00006 0.00007 -0.00183 D109 3.13980 0.00000 0.00000 0.00003 0.00003 3.13984 D110 0.00010 0.00000 0.00000 -0.00001 -0.00002 0.00008 D111 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D112 -3.13457 0.00000 -0.00001 -0.00004 -0.00005 -3.13462 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D115 -0.00106 0.00000 0.00001 0.00004 0.00005 -0.00101 D116 3.13958 0.00000 0.00001 0.00002 0.00002 3.13960 D117 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D118 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118 D119 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D120 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D121 3.13203 0.00000 0.00000 -0.00003 -0.00002 3.13201 D122 0.00097 0.00000 -0.00001 -0.00004 -0.00004 0.00092 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13974 0.00000 -0.00001 -0.00002 -0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000983 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-2.220732D-10 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7342 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7185 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3554 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3436 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4033 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9735 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3522 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3449 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4466 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3199 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3025 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,14) 1.564 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5355 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0923 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0919 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0925 -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 = 0.0 ! ! R32 R(19,23) 1.4358 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3996 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0845 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3994 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3989 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3937 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3851 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3842 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5473 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7553 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5964 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9214 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3664 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4232 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3029 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2005 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1508 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6092 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2388 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5252 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8551 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6186 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9934 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0186 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4772 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5982 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8859 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7355 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7031 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5444 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0637 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7589 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3009 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.424 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3444 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3994 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9961 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7279 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.022 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2728 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1106 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3745 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4933 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8148 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6311 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3634 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7067 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8779 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4108 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3524 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9306 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7036 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1867 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2714 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5388 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1062 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7701 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1236 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6936 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3038 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9935 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6565 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3239 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0173 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8612 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9624 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1761 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6757 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.01 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3141 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6713 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4428 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8851 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2449 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6115 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1174 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9303 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6497 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4189 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.591 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9396 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4693 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1805 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3945 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.425 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2545 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.403 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3425 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.415 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5343 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0479 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.951 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0658 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0001 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2393 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4651 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3153 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2983 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.8788 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.2009 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3274 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7663 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4037 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9487 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4516 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.9009 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.2808 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 145.9981 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.8529 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.3784 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.3427 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.4879 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1578 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4575 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0728 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6811 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2822 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.9133 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4665 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7011 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8484 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.7444 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.955 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6041 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1524 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.7751 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.5759 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.6677 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.1693 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.4798 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.7234 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.4323 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.7073 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.0938 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.4237 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.4366 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.7622 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.8579 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.0024 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.8035 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.7901 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8738 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9717 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.112 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1889 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7274 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5629 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7191 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4407 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.9642 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.192 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0322 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6138 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.23 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6102 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.6753 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1593 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.2387 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.9268 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.646 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1885 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8311 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8125 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8284 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5281 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2599 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6383 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.4131 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.6887 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4179 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6887 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6833 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2101 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6251 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0438 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4747 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8563 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4161 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8517 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4916 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.944 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8475 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.065 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4101 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3723 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9474 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1057 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2703 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8879 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0033 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6708 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.838 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1705 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.112 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.496 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0745 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6825 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3515 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0354 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4916 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1047 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8993 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0046 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2944 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6004 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9525 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0086 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0581 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8859 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0296 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9766 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9138 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0332 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4507 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.053 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4975 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991770 7.925930 6.672879 2 9 0 -2.016731 10.808386 2.836410 3 9 0 2.401833 9.484241 -0.008825 4 8 0 1.073537 8.395173 4.459977 5 7 0 1.118819 11.162717 5.088451 6 7 0 2.141139 10.899693 5.933426 7 7 0 2.716650 12.529612 4.474721 8 7 0 -0.509362 7.358220 6.484853 9 7 0 3.786682 4.284873 11.984565 10 6 0 3.070478 11.743873 5.526176 11 6 0 1.482742 12.129588 4.227293 12 6 0 -0.105863 10.394599 5.141453 13 6 0 -0.065428 9.168565 4.188089 14 6 0 -1.363920 8.315555 4.368362 15 6 0 -1.368355 7.099412 3.430987 16 6 0 -1.496648 7.856814 5.797018 17 6 0 -2.208050 7.236903 8.038216 18 6 0 -0.889387 7.009057 7.764256 19 6 0 2.996929 4.748074 11.272886 20 6 0 0.111153 6.432789 8.681730 21 6 0 -0.107165 6.404017 10.064304 22 6 0 0.833368 5.849605 10.917471 23 6 0 2.017889 5.320628 10.392513 24 6 0 2.251829 5.352579 9.013691 25 6 0 1.302059 5.905801 8.169085 26 6 0 0.056814 9.654380 2.746424 27 6 0 1.182311 9.332426 1.990226 28 6 0 1.304646 9.809474 0.695281 29 6 0 0.340830 10.608754 0.103111 30 6 0 -0.787648 10.936441 0.846310 31 6 0 -0.908128 10.458265 2.139702 32 1 0 4.035991 11.799243 6.008478 33 1 0 0.825767 12.505547 3.456208 34 1 0 0.919303 7.960275 5.317117 35 1 0 -2.220497 8.950673 4.131651 36 1 0 -2.756246 7.023378 8.943590 37 1 0 -1.010082 6.833054 10.484810 38 1 0 0.659212 5.832669 11.987160 39 1 0 3.171058 4.943708 8.610118 40 1 0 1.477396 5.927403 7.100011 41 1 0 1.958701 8.715593 2.422267 42 1 0 0.471856 10.964769 -0.911448 43 1 0 -1.573584 11.558395 0.434848 44 1 0 -0.944830 11.045793 4.893639 45 1 0 -0.215945 10.058803 6.173021 46 1 0 -0.485762 6.482549 3.612138 47 1 0 -2.261964 6.493606 3.598133 48 1 0 -1.360989 7.421107 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896708 0.000000 3 F 8.727225 5.419633 0.000000 4 O 4.652295 4.243739 4.787549 0.000000 5 N 5.466639 3.876714 5.517755 2.838367 0.000000 6 N 5.978028 5.185338 6.114067 3.095714 1.352148 7 N 7.655838 5.296374 5.429142 4.449003 2.190464 8 N 2.553429 5.242800 7.427171 2.771455 4.367506 9 N 9.349798 12.646129 13.145061 8.993061 10.098447 10 C 7.255513 5.830066 6.015750 4.042072 2.082863 11 C 6.608547 3.990794 5.078117 3.763966 1.344943 12 C 4.094881 3.022559 5.800229 2.419317 1.446603 13 C 4.035071 2.885071 4.878639 1.403317 2.487917 14 C 2.848245 2.997874 5.891221 2.440477 3.845627 15 C 3.718665 3.811877 5.633297 2.949687 5.044172 16 C 1.734157 4.212774 7.180145 2.946754 4.274544 17 C 1.718465 6.312755 9.542348 4.991412 5.931373 18 C 2.540034 6.323723 8.796559 4.085663 5.333452 19 C 8.192885 11.534223 12.249997 7.963448 9.106162 20 C 3.986614 7.605361 9.491276 4.753981 6.024887 21 C 4.705203 8.676830 10.828240 6.063600 6.993381 22 C 6.079422 9.900309 11.621299 6.945273 7.892282 23 C 6.761654 10.172922 11.210304 6.748304 7.941751 24 C 6.292605 9.281447 9.924662 5.601970 7.102741 25 C 4.975593 7.967881 8.994050 4.472882 6.095822 26 C 5.262932 2.374746 3.622079 2.357030 2.981279 27 C 6.428719 3.623307 2.346590 2.643851 3.599027 28 C 7.598592 4.076003 1.343637 4.028225 4.600624 29 C 7.840001 3.615088 2.350488 4.941566 5.075998 30 C 6.918832 2.342549 3.607344 4.793813 4.656348 31 C 5.594996 1.355355 4.064570 3.683344 3.646901 32 H 8.051920 6.905017 6.651138 4.770920 3.124341 33 H 6.774471 3.368130 4.859910 4.238410 2.133844 34 H 4.139537 4.783926 5.734634 0.973455 3.216789 35 H 2.846542 2.273823 6.228497 3.356641 4.118208 36 H 2.454832 7.222937 10.621081 6.054076 6.856555 37 H 4.433090 8.678401 11.348407 6.563558 7.238708 38 H 6.778864 10.754286 12.659950 7.962196 8.729996 39 H 7.115265 9.728479 9.772119 5.791017 7.435717 40 H 4.914265 7.362827 8.002576 3.636313 5.619917 41 H 6.572552 4.511691 2.587932 2.244649 3.715152 42 H 8.874304 4.501551 2.594514 5.984735 6.037924 43 H 7.356567 2.554680 4.505874 5.763235 5.390882 44 H 4.133909 2.331851 6.137813 3.359710 2.076119 45 H 3.536130 3.864930 6.737811 2.713844 2.043652 46 H 4.210886 4.653868 5.519033 2.609286 5.163152 47 H 3.469615 4.388358 6.610979 3.935009 5.954102 48 H 4.613195 3.479291 4.914891 3.342490 5.238892 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457719 6.418028 0.000000 9 N 9.114820 11.203502 7.625502 0.000000 10 C 1.319910 1.359462 5.741800 9.892444 0.000000 11 C 2.203865 1.320519 5.641897 11.270447 2.087290 12 C 2.435439 3.601305 3.344717 9.965382 3.472419 13 C 3.303323 4.372500 2.957964 9.973678 4.272774 14 C 4.627379 5.866911 2.475135 10.039006 5.723441 15 C 5.746381 6.874862 3.182915 10.375921 6.757520 16 C 4.744599 6.429261 1.302477 8.885836 6.003434 17 C 6.063136 8.060021 2.305037 7.760475 7.381462 18 C 5.260520 7.368926 1.379567 6.862785 6.565670 19 C 8.190521 10.336632 6.483224 1.159634 9.053801 20 C 5.623811 7.852311 2.463276 5.388114 6.850018 21 C 6.506161 8.760154 3.726223 4.831171 7.694549 22 C 7.214870 9.469861 4.871031 3.508438 8.295367 23 C 7.143152 9.352967 5.080215 2.595390 8.126947 24 C 6.345925 8.504594 4.247563 3.510251 7.326773 25 C 5.535448 7.715197 2.868345 4.833079 6.647959 26 C 4.006519 4.281203 4.423659 11.317543 4.601649 27 C 4.350231 4.330002 5.192391 11.495537 4.677948 28 C 5.415392 4.865910 6.543579 12.811310 5.495235 29 C 6.108873 5.333403 7.212172 13.893679 6.176496 30 C 5.870085 5.289959 6.683882 13.756038 6.118678 31 C 4.887252 4.783494 5.352536 12.532891 5.380548 32 H 2.098877 2.150933 6.372586 9.604246 1.080693 33 H 3.231962 2.147879 6.119660 12.209807 3.147004 34 H 3.242360 4.981861 1.940917 8.135435 4.357393 35 H 5.105776 6.107531 3.316844 10.932711 6.143378 36 H 6.933346 8.957790 3.347535 7.717309 8.240904 37 H 6.868977 9.080776 4.065240 5.634841 8.084255 38 H 8.032343 10.272236 5.828228 3.489519 9.082998 39 H 6.610534 8.651817 4.887955 3.492843 7.467467 40 H 5.150257 7.212286 2.524453 5.647086 6.232672 41 H 4.139060 4.397022 4.943522 10.696277 4.476693 42 H 7.045782 6.041411 8.287054 14.896854 6.985903 43 H 6.668389 5.972431 7.441546 14.663988 6.893716 44 H 3.259710 3.972864 4.039776 10.880187 4.124332 45 H 2.514030 4.193952 2.734316 9.117749 3.749459 46 H 5.639162 6.896844 3.003306 9.653035 6.632640 47 H 6.652406 7.873269 3.486018 10.573403 7.727715 48 H 6.077942 6.861619 4.185715 11.333333 6.941004 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341560 1.553608 0.000000 14 C 4.761326 2.550059 1.564035 0.000000 15 C 5.836568 3.921459 2.559730 1.535479 0.000000 16 C 5.440349 2.967221 2.521455 1.506359 2.487613 17 C 7.216886 4.772993 4.810990 3.917125 4.685141 18 C 6.660100 4.353722 4.258092 3.669361 4.360595 19 C 10.316002 8.894101 8.894556 8.911587 9.277924 20 C 7.360488 5.317574 5.263883 4.932119 5.495783 21 C 8.329506 6.337129 6.494180 6.138173 6.787862 22 C 9.198823 7.409555 7.556978 7.334836 7.902977 23 C 9.200992 7.604547 7.592213 7.529715 7.943145 24 C 8.332404 6.780480 6.574030 6.590292 6.879226 25 C 7.369253 5.594471 5.325784 5.230664 5.568248 26 C 3.217592 2.512081 1.526223 2.538035 3.004596 27 C 3.594279 3.566208 2.532648 3.629442 3.683483 28 C 4.229628 4.701102 3.806255 4.779599 4.687586 29 C 4.541560 5.062636 4.350429 5.133936 5.129479 30 C 4.243738 4.382542 3.848958 4.427864 4.662679 31 C 3.587146 3.107763 2.563076 3.125041 3.627826 32 H 3.130628 4.458667 5.201530 6.632126 7.611756 33 H 1.080524 2.857287 3.530627 4.814851 5.834476 34 H 4.346073 2.647217 1.924673 2.497893 3.087386 35 H 4.881458 2.752508 2.166792 1.092306 2.155051 36 H 8.141612 5.731134 5.870018 4.953888 5.685139 37 H 8.568779 6.484881 6.782011 6.303487 7.067936 38 H 10.027209 8.261976 8.513449 8.264615 8.883904 39 H 8.584663 7.244450 6.919436 7.065965 7.216420 40 H 6.835177 5.128206 4.622200 4.608498 4.788908 41 H 3.891017 3.804663 2.724043 3.871321 3.833910 42 H 5.365198 6.107083 5.433259 6.185855 6.097878 43 H 4.904082 5.065644 4.698153 5.102206 5.376012 44 H 2.740754 1.090564 2.189779 2.811717 4.229970 45 H 3.310520 1.090417 2.180627 2.759267 4.195807 46 H 6.011860 4.217494 2.779043 2.168627 1.091927 47 H 6.795803 4.716815 3.511156 2.172379 1.092462 48 H 5.800227 4.243000 2.824073 2.173743 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226540 1.365957 0.000000 19 C 7.735737 6.614316 5.703156 0.000000 20 C 3.596448 2.537600 1.474763 4.228482 0.000000 21 C 4.717098 3.035202 2.503631 3.719975 1.400000 22 C 5.973015 4.411908 3.775577 2.453708 2.420792 23 C 6.316865 5.203209 4.267410 1.435756 2.792727 24 C 5.537984 4.938902 3.764605 2.454498 2.420650 25 C 4.155227 3.756304 2.486664 3.721089 1.399564 26 C 3.866602 6.243145 5.750797 10.267262 6.753478 27 C 4.883228 7.243200 6.559680 10.510800 7.370991 28 C 6.139043 8.536735 7.913692 11.847672 8.752703 29 C 6.585596 8.990664 8.553618 12.890551 9.543801 30 C 5.873354 8.211433 7.955669 12.701669 9.082100 31 C 4.526573 6.845395 6.597954 11.457348 7.748647 32 H 6.796878 7.995175 7.091402 8.860735 7.165853 33 H 5.699449 7.612979 7.191136 11.224651 8.043329 34 H 2.465325 4.208085 3.188207 7.078555 3.782451 35 H 2.119890 4.265960 4.328689 9.791865 5.699084 36 H 3.490289 1.079729 2.208211 6.610723 2.939276 37 H 4.822886 2.753915 2.728912 4.585231 2.160666 38 H 6.860230 5.078113 4.649190 2.674220 3.403877 39 H 6.179579 5.875425 4.633397 2.675618 3.403749 40 H 3.776951 4.022130 2.685677 4.594854 2.150319 41 H 4.905699 7.147533 6.289731 9.754619 6.914153 42 H 7.651007 10.058597 9.631639 13.909756 10.615932 43 H 6.516171 8.768639 8.653601 13.591657 9.855011 44 H 3.360087 5.098208 4.953660 9.792524 6.061727 45 H 2.574944 3.925628 3.505211 8.033370 4.421379 46 H 2.772038 4.808897 4.204783 8.592124 5.104855 47 H 2.697987 4.502191 4.416586 9.465974 5.610556 48 H 3.440246 5.717144 5.413429 10.251462 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788219 2.425581 1.398891 0.000000 25 C 2.413708 2.788630 2.408002 1.386174 0.000000 26 C 8.008940 9.046842 9.004993 7.912156 6.708780 27 C 8.684991 9.588927 9.348323 8.143226 7.066428 28 C 10.068215 10.972504 10.709564 9.484568 8.431869 29 C 10.821547 11.825501 11.689679 10.520348 9.386248 30 C 10.294530 11.398766 11.425339 10.350075 9.126732 31 C 8.937438 10.065872 10.152132 9.127163 7.871678 32 H 7.919844 8.351838 8.078673 7.333077 6.846551 33 H 9.042453 9.998603 10.057661 9.169745 8.123713 34 H 5.100133 5.985505 5.825312 4.715969 3.535687 35 H 6.793233 8.061642 8.386867 7.535404 6.162834 36 H 2.942319 4.261371 5.271727 5.279896 4.280032 37 H 1.084508 2.133700 3.385936 3.872475 3.401232 38 H 2.147358 1.083906 2.156638 3.407115 3.872505 39 H 3.872197 3.407245 2.156107 1.083987 2.147857 40 H 3.394853 3.872186 3.391294 2.142975 1.083572 41 H 8.246934 9.035970 8.663377 7.405583 6.430554 42 H 11.899700 12.892592 12.728946 11.540077 10.427774 43 H 11.020182 12.176579 12.286720 11.257997 10.001978 44 H 6.998824 8.151620 8.473065 7.720502 6.495889 45 H 5.339605 6.428702 6.726398 6.025601 4.851395 46 H 6.463741 7.450410 7.320642 6.160196 4.928966 47 H 6.816345 7.972987 8.115208 7.141746 5.825922 48 H 7.845056 8.947112 8.939480 7.825728 6.543584 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428642 1.385083 0.000000 30 C 2.442792 2.786063 2.381294 1.390391 0.000000 31 C 1.394797 2.379032 2.720965 2.393793 1.384207 32 H 5.574520 5.511354 6.296784 7.067166 7.117577 33 H 3.037143 3.513535 3.888555 3.882814 3.446269 34 H 3.197240 3.608349 4.992935 5.876643 5.635545 35 H 2.756847 4.038631 4.997281 5.053589 4.097535 36 H 7.296598 8.318245 9.606653 10.029998 9.206160 37 H 8.305466 9.122029 10.490564 11.129265 10.477974 38 H 10.017961 10.604745 11.989082 12.811829 12.339385 39 H 8.140752 8.187731 9.476487 10.605286 10.576432 40 H 5.904416 6.147452 7.491388 8.494907 8.326444 41 H 2.145594 1.081631 2.146356 3.402947 3.867589 42 H 3.907609 3.404262 2.147050 1.083165 2.162607 43 H 3.409817 3.868991 3.377981 2.162602 1.083431 44 H 2.747700 3.986247 4.920858 4.979265 4.051856 45 H 3.461145 4.469734 5.690343 6.120151 5.428715 46 H 3.332320 3.678976 4.773054 5.479241 5.251485 47 H 4.011562 4.744185 5.669412 5.993676 5.430002 48 H 2.669594 3.206100 3.958838 4.274835 3.880792 31 32 33 34 35 31 C 0.000000 32 H 6.419499 0.000000 33 H 2.988469 4.161548 0.000000 34 H 4.435700 4.992935 4.912355 0.000000 35 H 2.821880 7.126042 4.730019 3.499224 0.000000 36 H 7.842632 8.806716 8.543790 5.247737 5.211166 37 H 9.099087 8.376362 9.216766 5.630116 6.805296 38 H 10.992048 9.096553 10.831998 7.005984 8.928813 39 H 9.429548 7.383427 9.446935 5.001392 8.073494 40 H 7.129103 6.497412 7.548106 2.760932 5.623677 41 H 3.366818 5.165746 4.088561 3.167178 4.521389 42 H 3.386801 7.828459 4.644962 6.929807 6.061204 43 H 2.135332 7.911427 3.972732 6.557248 4.570018 44 H 2.816151 5.159373 2.707786 3.629704 2.568556 45 H 4.111734 4.597300 3.801683 2.534794 3.068123 46 H 4.260608 7.379425 6.166111 2.657975 3.061182 47 H 4.436036 8.580429 6.760004 3.902112 2.514664 48 H 3.080690 7.836409 5.637044 3.751668 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727205 2.458530 0.000000 39 H 6.290403 4.956413 4.301632 0.000000 40 H 4.745911 4.297047 4.956069 2.473170 0.000000 41 H 8.223258 8.795580 10.074080 7.347545 5.466896 42 H 11.094006 12.212367 13.883358 11.584433 9.516809 43 H 9.714101 11.119717 13.085305 11.536929 9.243427 44 H 5.988585 7.000901 8.948052 8.245495 6.077267 45 H 4.831458 5.443128 7.240878 6.601169 4.560174 46 H 5.819963 6.901549 8.477871 6.381235 4.040722 47 H 5.394338 7.007763 8.907630 7.552476 5.154274 48 H 6.715023 8.126542 9.938013 8.087151 5.700739 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468558 5.976002 4.531987 0.000000 45 H 4.538883 7.175204 6.084290 1.772637 0.000000 46 H 3.518192 6.439733 6.086275 4.761951 4.406871 47 H 4.912626 6.913855 6.011017 4.912797 4.850451 48 H 3.563322 5.176655 4.579729 4.426501 4.754074 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774107 1.771564 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322641 0.0729778 0.0655157 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09878 -24.85532 -24.84127 -19.27585 -14.54481 Alpha occ. eigenvalues -- -14.47921 -14.47770 -14.46334 -14.44541 -10.39879 Alpha occ. eigenvalues -- -10.39398 -10.39122 -10.38940 -10.36682 -10.36119 Alpha occ. eigenvalues -- -10.35554 -10.35288 -10.35220 -10.34976 -10.34473 Alpha occ. eigenvalues -- -10.34211 -10.33633 -10.33446 -10.33324 -10.33235 Alpha occ. eigenvalues -- -10.32635 -10.32572 -10.32307 -10.32297 -10.31863 Alpha occ. eigenvalues -- -10.29929 -8.11846 -6.06754 -6.06381 -6.06079 Alpha occ. eigenvalues -- -1.34112 -1.33074 -1.18776 -1.14472 -1.09462 Alpha occ. eigenvalues -- -1.01831 -1.00904 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0.000030 0.007855 27 C 0.000223 -0.000125 -0.000076 0.000448 0.000016 0.000090 28 C 0.002443 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.026247 -0.000012 0.000000 0.000000 0.000000 -0.000018 30 C 0.370922 0.000213 0.000000 0.000004 0.000000 -0.000056 31 C -0.027830 0.000350 0.000094 0.000047 0.000065 0.001203 32 H 0.000000 0.000004 -0.000015 0.000000 0.000000 0.000000 33 H 0.000020 0.000641 -0.000084 0.000000 0.000000 0.000000 34 H 0.000000 0.000069 0.002335 0.000032 -0.000045 -0.000023 35 H 0.000003 0.000724 0.000132 0.004482 -0.003057 -0.003247 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000041 0.000002 -0.000005 42 H -0.004263 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.508176 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.527852 -0.019715 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019715 0.518469 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.543513 -0.025827 -0.024542 47 H 0.000000 -0.000001 -0.000002 -0.025827 0.552927 -0.025443 48 H -0.000001 -0.000005 -0.000002 -0.024542 -0.025443 0.547133 Mulliken charges: 1 1 S 0.308426 2 F -0.305573 3 F -0.307257 4 O -0.598118 5 N -0.275277 6 N -0.289434 7 N -0.511386 8 N -0.519576 9 N -0.504695 10 C 0.181842 11 C 0.265033 12 C -0.099847 13 C 0.265635 14 C -0.158697 15 C -0.354996 16 C 0.074531 17 C -0.387796 18 C 0.263255 19 C 0.265017 20 C 0.073910 21 C -0.156076 22 C -0.118665 23 C 0.048163 24 C -0.115464 25 C -0.145143 26 C -0.037472 27 C -0.188007 28 C 0.363345 29 C -0.186808 30 C -0.181574 31 C 0.323351 32 H 0.161038 33 H 0.179620 34 H 0.351984 35 H 0.156010 36 H 0.202120 37 H 0.153954 38 H 0.173148 39 H 0.173686 40 H 0.163522 41 H 0.178811 42 H 0.170505 43 H 0.171937 44 H 0.169912 45 H 0.171973 46 H 0.147075 47 H 0.140832 48 H 0.143225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308426 2 F -0.305573 3 F -0.307257 4 O -0.246133 5 N -0.275277 6 N -0.289434 7 N -0.511386 8 N -0.519576 9 N -0.504695 10 C 0.342880 11 C 0.444653 12 C 0.242039 13 C 0.265635 14 C -0.002688 15 C 0.076136 16 C 0.074531 17 C -0.185677 18 C 0.263255 19 C 0.265017 20 C 0.073910 21 C -0.002123 22 C 0.054483 23 C 0.048163 24 C 0.058222 25 C 0.018380 26 C -0.037472 27 C -0.009196 28 C 0.363345 29 C -0.016303 30 C -0.009637 31 C 0.323351 Electronic spatial extent (au): = 99848.1985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5599 Y= 0.4741 Z= -2.7583 Tot= 10.9245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.2850 YY= -194.7678 ZZ= -224.3160 XY= -86.8219 XZ= -80.1361 YZ= -6.4402 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5046 YY= 11.0218 ZZ= -18.5264 XY= -86.8219 XZ= -80.1361 YZ= -6.4402 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.5880 YYY= -5034.8123 ZZZ= -3774.5908 XYY= -906.0763 XXY= -1655.9783 XXZ= -1190.5407 XZZ= -904.3205 YZZ= -1526.4497 YYZ= -1188.5284 XYZ= -501.1655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4070.7725 YYYY= -92052.0156 ZZZZ= -56991.5411 XXXY= -2098.5031 XXXZ= -2684.0431 YYYX= -10676.8988 YYYZ= -26754.3018 ZZZX= -11389.9399 ZZZY= -23407.3020 XXYY= -15893.2637 XXZZ= -10645.6732 YYZZ= -21336.9373 XXYZ= -8320.5206 YYXZ= -4462.6559 ZZXY= -4907.8096 N-N= 3.126508017355D+03 E-N=-1.045362364782D+04 KE= 1.781651320166D+03 YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Sun Dec 24 21:16:53 2023. Job cpu time: 4 days 22 hours 32 minutes 10.7 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1